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 21:sc= 1.01 USER MOD Set 1.2: A 14 HIS : no HD1:sc=-0.00844 X(o=1,f=0.81) USER MOD Single : A 6 HIS : no HD1:sc= -0.066 X(o=-0.066,f=0) USER MOD Single : A 8 SER OG : rot 58:sc= 0.273 USER MOD Single : A 13 HIS : no HD1:sc= -0.772 X(o=-0.77,f=-1.1) USER MOD Single : A 15 GLN : amide:sc= -0.186 X(o=-0.19,f=-0.26) USER MOD Single : A 16 LYS NZ :NH3+ -133:sc= 3.68 (180deg=1.88) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -1.837 8.502 -1.974 1.00 1.00 C HETATM 2 O ACE A 0 -1.385 8.188 -3.074 1.00 1.00 O HETATM 3 CH3 ACE A 0 -1.233 9.623 -1.200 1.00 1.00 C HETATM 0 H1 ACE A 0 -1.985 10.393 -1.027 1.00 1.00 H new HETATM 0 H2 ACE A 0 -0.869 9.250 -0.243 1.00 1.00 H new HETATM 0 H3 ACE A 0 -0.402 10.048 -1.763 1.00 1.00 H new ATOM 7 N ASP A 1 -2.863 7.904 -1.386 1.00 1.00 N ATOM 8 CA ASP A 1 -3.558 6.804 -2.031 1.00 1.00 C ATOM 9 C ASP A 1 -4.697 7.318 -2.915 1.00 1.00 C ATOM 10 O ASP A 1 -5.472 8.176 -2.497 1.00 1.00 O ATOM 11 CB ASP A 1 -4.148 5.957 -0.902 1.00 1.00 C ATOM 12 CG ASP A 1 -3.118 5.260 -0.011 1.00 1.00 C ATOM 13 OD1 ASP A 1 -2.722 4.132 -0.377 1.00 1.00 O ATOM 14 OD2 ASP A 1 -2.749 5.870 1.015 1.00 1.00 O ATOM 0 H ASP A 1 -3.229 8.161 -0.469 1.00 1.00 H new ATOM 0 HA ASP A 1 -2.875 6.238 -2.665 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -4.773 6.595 -0.278 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -4.800 5.200 -1.338 1.00 1.00 H new ATOM 19 N ALA A 2 -4.761 6.770 -4.120 1.00 1.00 N ATOM 20 CA ALA A 2 -5.832 7.112 -5.041 1.00 1.00 C ATOM 21 C ALA A 2 -7.035 6.204 -4.778 1.00 1.00 C ATOM 22 O ALA A 2 -8.164 6.547 -5.124 1.00 1.00 O ATOM 23 CB ALA A 2 -5.322 7.003 -6.479 1.00 1.00 C ATOM 0 H ALA A 2 -4.089 6.092 -4.480 1.00 1.00 H new ATOM 0 HA ALA A 2 -6.157 8.141 -4.887 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -6.125 7.259 -7.170 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -4.487 7.689 -6.622 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -4.990 5.983 -6.671 1.00 1.00 H new ATOM 29 N GLU A 3 -6.752 5.062 -4.168 1.00 1.00 N ATOM 30 CA GLU A 3 -7.793 4.091 -3.876 1.00 1.00 C ATOM 31 C GLU A 3 -8.226 4.200 -2.413 1.00 1.00 C ATOM 32 O GLU A 3 -7.623 4.940 -1.637 1.00 1.00 O ATOM 33 CB GLU A 3 -7.326 2.672 -4.205 1.00 1.00 C ATOM 34 CG GLU A 3 -6.177 2.692 -5.215 1.00 1.00 C ATOM 35 CD GLU A 3 -4.832 2.889 -4.512 1.00 1.00 C ATOM 36 OE1 GLU A 3 -4.401 1.931 -3.834 1.00 1.00 O ATOM 37 OE2 GLU A 3 -4.266 3.993 -4.668 1.00 1.00 O ATOM 0 H GLU A 3 -5.817 4.787 -3.868 1.00 1.00 H new ATOM 0 HA GLU A 3 -8.655 4.311 -4.506 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -7.004 2.171 -3.292 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -8.159 2.096 -4.608 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -6.165 1.757 -5.776 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -6.336 3.494 -5.936 1.00 1.00 H new ATOM 44 N PHE A 4 -9.267 3.453 -2.080 1.00 1.00 N ATOM 45 CA PHE A 4 -9.743 3.400 -0.708 1.00 1.00 C ATOM 46 C PHE A 4 -8.820 2.543 0.160 1.00 1.00 C ATOM 47 O PHE A 4 -8.151 1.641 -0.342 1.00 1.00 O ATOM 48 CB PHE A 4 -11.132 2.760 -0.740 1.00 1.00 C ATOM 49 CG PHE A 4 -11.879 2.827 0.594 1.00 1.00 C ATOM 50 CD1 PHE A 4 -12.485 3.983 0.977 1.00 1.00 C ATOM 51 CD2 PHE A 4 -11.938 1.730 1.396 1.00 1.00 C ATOM 52 CE1 PHE A 4 -13.178 4.045 2.215 1.00 1.00 C ATOM 53 CE2 PHE A 4 -12.631 1.792 2.634 1.00 1.00 C ATOM 54 CZ PHE A 4 -13.236 2.948 3.017 1.00 1.00 C ATOM 0 H PHE A 4 -9.795 2.879 -2.737 1.00 1.00 H new ATOM 0 HA PHE A 4 -9.767 4.404 -0.284 1.00 1.00 H new ATOM 0 HB2 PHE A 4 -11.731 3.254 -1.505 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -11.033 1.716 -1.037 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -12.439 4.854 0.340 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -11.458 0.812 1.091 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -13.659 4.963 2.520 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -12.678 0.921 3.271 1.00 1.00 H new ATOM 0 HZ PHE A 4 -13.763 2.995 3.959 1.00 1.00 H new ATOM 64 N ARG A 5 -8.813 2.855 1.448 1.00 1.00 N ATOM 65 CA ARG A 5 -7.967 2.138 2.387 1.00 1.00 C ATOM 66 C ARG A 5 -8.347 0.656 2.420 1.00 1.00 C ATOM 67 O ARG A 5 -9.437 0.301 2.864 1.00 1.00 O ATOM 68 CB ARG A 5 -8.092 2.720 3.796 1.00 1.00 C ATOM 69 CG ARG A 5 -6.899 3.620 4.126 1.00 1.00 C ATOM 70 CD ARG A 5 -5.656 2.787 4.444 1.00 1.00 C ATOM 71 NE ARG A 5 -4.485 3.673 4.624 1.00 1.00 N ATOM 72 CZ ARG A 5 -3.697 4.089 3.623 1.00 1.00 C ATOM 73 NH1 ARG A 5 -3.575 3.347 2.514 1.00 1.00 N ATOM 74 NH2 ARG A 5 -3.032 5.248 3.731 1.00 1.00 N ATOM 0 H ARG A 5 -9.380 3.595 1.863 1.00 1.00 H new ATOM 0 HA ARG A 5 -6.935 2.245 2.052 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -9.017 3.292 3.876 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -8.154 1.911 4.523 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -6.693 4.280 3.284 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -7.143 4.256 4.977 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -5.822 2.202 5.349 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -5.466 2.079 3.637 1.00 1.00 H new ATOM 0 HE ARG A 5 -4.264 3.987 5.569 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -4.082 2.466 2.432 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -2.975 3.664 1.752 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -3.126 5.813 4.575 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -2.432 5.565 2.969 1.00 1.00 H new ATOM 88 N HIS A 6 -7.426 -0.168 1.943 1.00 1.00 N ATOM 89 CA HIS A 6 -7.636 -1.606 1.944 1.00 1.00 C ATOM 90 C HIS A 6 -6.325 -2.317 2.284 1.00 1.00 C ATOM 91 O HIS A 6 -6.210 -3.530 2.116 1.00 1.00 O ATOM 92 CB HIS A 6 -8.233 -2.069 0.613 1.00 1.00 C ATOM 93 CG HIS A 6 -9.539 -2.814 0.752 1.00 1.00 C ATOM 94 ND1 HIS A 6 -9.757 -4.058 0.186 1.00 1.00 N ATOM 95 CD2 HIS A 6 -10.693 -2.478 1.397 1.00 1.00 C ATOM 96 CE1 HIS A 6 -10.989 -4.444 0.484 1.00 1.00 C ATOM 97 NE2 HIS A 6 -11.568 -3.463 1.234 1.00 1.00 N ATOM 0 H HIS A 6 -6.533 0.132 1.553 1.00 1.00 H new ATOM 0 HA HIS A 6 -8.362 -1.870 2.713 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -8.389 -1.200 -0.026 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -7.512 -2.711 0.107 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -10.866 -1.565 1.947 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -11.453 -5.372 0.185 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -12.517 -3.483 1.608 1.00 1.00 H new ATOM 105 N ASP A 7 -5.368 -1.530 2.756 1.00 1.00 N ATOM 106 CA ASP A 7 -4.057 -2.062 3.085 1.00 1.00 C ATOM 107 C ASP A 7 -3.767 -1.812 4.567 1.00 1.00 C ATOM 108 O ASP A 7 -3.628 -0.666 4.991 1.00 1.00 O ATOM 109 CB ASP A 7 -2.963 -1.375 2.267 1.00 1.00 C ATOM 110 CG ASP A 7 -3.433 -0.184 1.429 1.00 1.00 C ATOM 111 OD1 ASP A 7 -4.078 0.707 2.022 1.00 1.00 O ATOM 112 OD2 ASP A 7 -3.137 -0.192 0.215 1.00 1.00 O ATOM 0 H ASP A 7 -5.475 -0.529 2.918 1.00 1.00 H new ATOM 0 HA ASP A 7 -4.060 -3.128 2.860 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -2.181 -1.036 2.947 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -2.511 -2.111 1.603 1.00 1.00 H new ATOM 117 N SER A 8 -3.683 -2.904 5.313 1.00 1.00 N ATOM 118 CA SER A 8 -3.446 -2.816 6.744 1.00 1.00 C ATOM 119 C SER A 8 -1.947 -2.692 7.020 1.00 1.00 C ATOM 120 O SER A 8 -1.382 -3.485 7.771 1.00 1.00 O ATOM 121 CB SER A 8 -4.022 -4.032 7.473 1.00 1.00 C ATOM 122 OG SER A 8 -3.402 -5.246 7.057 1.00 1.00 O ATOM 0 H SER A 8 -3.775 -3.854 4.953 1.00 1.00 H new ATOM 0 HA SER A 8 -3.952 -1.927 7.121 1.00 1.00 H new ATOM 0 HB2 SER A 8 -3.890 -3.907 8.548 1.00 1.00 H new ATOM 0 HB3 SER A 8 -5.095 -4.091 7.289 1.00 1.00 H new ATOM 0 HG SER A 8 -2.436 -5.191 7.214 1.00 1.00 H new ATOM 128 N GLY A 9 -1.344 -1.690 6.397 1.00 1.00 N ATOM 129 CA GLY A 9 0.077 -1.444 6.575 1.00 1.00 C ATOM 130 C GLY A 9 0.582 -0.399 5.579 1.00 1.00 C ATOM 131 O GLY A 9 1.604 -0.601 4.925 1.00 1.00 O ATOM 0 H GLY A 9 -1.814 -1.039 5.768 1.00 1.00 H new ATOM 0 HA2 GLY A 9 0.266 -1.102 7.593 1.00 1.00 H new ATOM 0 HA3 GLY A 9 0.630 -2.374 6.443 1.00 1.00 H new ATOM 135 N TYR A 10 -0.158 0.697 5.494 1.00 1.00 N ATOM 136 CA TYR A 10 0.209 1.780 4.597 1.00 1.00 C ATOM 137 C TYR A 10 -0.408 3.103 5.054 1.00 1.00 C ATOM 138 O TYR A 10 -1.441 3.113 5.722 1.00 1.00 O ATOM 139 CB TYR A 10 -0.367 1.408 3.229 1.00 1.00 C ATOM 140 CG TYR A 10 0.230 2.201 2.065 1.00 1.00 C ATOM 141 CD1 TYR A 10 -0.247 3.462 1.772 1.00 1.00 C ATOM 142 CD2 TYR A 10 1.247 1.655 1.308 1.00 1.00 C ATOM 143 CE1 TYR A 10 0.315 4.208 0.677 1.00 1.00 C ATOM 144 CE2 TYR A 10 1.810 2.401 0.213 1.00 1.00 C ATOM 145 CZ TYR A 10 1.316 3.641 -0.049 1.00 1.00 C ATOM 146 OH TYR A 10 1.847 4.346 -1.083 1.00 1.00 O ATOM 0 H TYR A 10 -1.010 0.858 6.031 1.00 1.00 H new ATOM 0 HA TYR A 10 1.291 1.909 4.574 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -0.201 0.345 3.054 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.446 1.564 3.246 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -1.042 3.889 2.365 1.00 1.00 H new ATOM 0 HD2 TYR A 10 1.620 0.668 1.537 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -0.050 5.196 0.437 1.00 1.00 H new ATOM 0 HE2 TYR A 10 2.606 1.986 -0.387 1.00 1.00 H new ATOM 0 HH TYR A 10 1.658 5.300 -0.960 1.00 1.00 H new ATOM 156 N GLU A 11 0.250 4.189 4.675 1.00 1.00 N ATOM 157 CA GLU A 11 -0.227 5.515 5.028 1.00 1.00 C ATOM 158 C GLU A 11 -0.192 6.435 3.806 1.00 1.00 C ATOM 159 O GLU A 11 0.554 6.188 2.860 1.00 1.00 O ATOM 160 CB GLU A 11 0.591 6.103 6.180 1.00 1.00 C ATOM 161 CG GLU A 11 -0.234 6.157 7.467 1.00 1.00 C ATOM 162 CD GLU A 11 -1.247 7.303 7.421 1.00 1.00 C ATOM 163 OE1 GLU A 11 -2.085 7.283 6.493 1.00 1.00 O ATOM 164 OE2 GLU A 11 -1.161 8.173 8.314 1.00 1.00 O ATOM 0 H GLU A 11 1.110 4.177 4.127 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.260 5.430 5.365 1.00 1.00 H new ATOM 0 HB2 GLU A 11 1.484 5.499 6.342 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.927 7.106 5.917 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.756 5.211 7.608 1.00 1.00 H new ATOM 0 HG3 GLU A 11 0.429 6.287 8.323 1.00 1.00 H new ATOM 171 N VAL A 12 -1.009 7.476 3.865 1.00 1.00 N ATOM 172 CA VAL A 12 -1.146 8.385 2.740 1.00 1.00 C ATOM 173 C VAL A 12 0.145 9.190 2.580 1.00 1.00 C ATOM 174 O VAL A 12 0.271 9.992 1.656 1.00 1.00 O ATOM 175 CB VAL A 12 -2.381 9.268 2.928 1.00 1.00 C ATOM 176 CG1 VAL A 12 -3.658 8.425 2.959 1.00 1.00 C ATOM 177 CG2 VAL A 12 -2.257 10.123 4.191 1.00 1.00 C ATOM 0 H VAL A 12 -1.583 7.710 4.675 1.00 1.00 H new ATOM 0 HA VAL A 12 -1.299 7.828 1.816 1.00 1.00 H new ATOM 0 HB VAL A 12 -2.445 9.941 2.073 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -4.521 9.077 3.094 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -3.757 7.881 2.020 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -3.606 7.716 3.786 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -3.148 10.741 4.301 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -2.156 9.474 5.061 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -1.379 10.764 4.112 1.00 1.00 H new ATOM 187 N HIS A 13 1.073 8.948 3.495 1.00 1.00 N ATOM 188 CA HIS A 13 2.345 9.649 3.474 1.00 1.00 C ATOM 189 C HIS A 13 3.146 9.224 2.242 1.00 1.00 C ATOM 190 O HIS A 13 3.873 10.029 1.661 1.00 1.00 O ATOM 191 CB HIS A 13 3.108 9.429 4.782 1.00 1.00 C ATOM 192 CG HIS A 13 2.265 9.607 6.022 1.00 1.00 C ATOM 193 ND1 HIS A 13 2.396 8.801 7.139 1.00 1.00 N ATOM 194 CD2 HIS A 13 1.281 10.507 6.309 1.00 1.00 C ATOM 195 CE1 HIS A 13 1.524 9.205 8.051 1.00 1.00 C ATOM 196 NE2 HIS A 13 0.834 10.262 7.535 1.00 1.00 N ATOM 0 H HIS A 13 0.969 8.276 4.255 1.00 1.00 H new ATOM 0 HA HIS A 13 2.171 10.722 3.398 1.00 1.00 H new ATOM 0 HB2 HIS A 13 3.527 8.423 4.781 1.00 1.00 H new ATOM 0 HB3 HIS A 13 3.947 10.124 4.823 1.00 1.00 H new ATOM 0 HD2 HIS A 13 0.926 11.286 5.651 1.00 1.00 H new ATOM 0 HE1 HIS A 13 1.384 8.773 9.031 1.00 1.00 H new ATOM 0 HE2 HIS A 13 0.096 10.779 8.012 1.00 1.00 H new ATOM 204 N HIS A 14 2.986 7.960 1.879 1.00 1.00 N ATOM 205 CA HIS A 14 3.686 7.417 0.727 1.00 1.00 C ATOM 206 C HIS A 14 2.762 7.441 -0.493 1.00 1.00 C ATOM 207 O HIS A 14 1.608 7.026 -0.410 1.00 1.00 O ATOM 208 CB HIS A 14 4.231 6.021 1.031 1.00 1.00 C ATOM 209 CG HIS A 14 5.122 5.460 -0.053 1.00 1.00 C ATOM 210 ND1 HIS A 14 5.995 6.244 -0.786 1.00 1.00 N ATOM 211 CD2 HIS A 14 5.265 4.186 -0.518 1.00 1.00 C ATOM 212 CE1 HIS A 14 6.629 5.467 -1.651 1.00 1.00 C ATOM 213 NE2 HIS A 14 6.175 4.191 -1.484 1.00 1.00 N ATOM 0 H HIS A 14 2.382 7.296 2.363 1.00 1.00 H new ATOM 0 HA HIS A 14 4.551 8.038 0.496 1.00 1.00 H new ATOM 0 HB2 HIS A 14 4.791 6.056 1.965 1.00 1.00 H new ATOM 0 HB3 HIS A 14 3.393 5.341 1.187 1.00 1.00 H new ATOM 0 HD2 HIS A 14 4.728 3.320 -0.161 1.00 1.00 H new ATOM 0 HE1 HIS A 14 7.375 5.787 -2.364 1.00 1.00 H new ATOM 0 HE2 HIS A 14 6.484 3.376 -2.014 1.00 1.00 H new ATOM 221 N GLN A 15 3.306 7.931 -1.598 1.00 1.00 N ATOM 222 CA GLN A 15 2.531 8.061 -2.819 1.00 1.00 C ATOM 223 C GLN A 15 2.276 6.684 -3.436 1.00 1.00 C ATOM 224 O GLN A 15 3.205 5.895 -3.607 1.00 1.00 O ATOM 225 CB GLN A 15 3.230 8.987 -3.816 1.00 1.00 C ATOM 226 CG GLN A 15 3.575 10.329 -3.168 1.00 1.00 C ATOM 227 CD GLN A 15 2.342 10.956 -2.514 1.00 1.00 C ATOM 228 OE1 GLN A 15 1.389 11.344 -3.169 1.00 1.00 O ATOM 229 NE2 GLN A 15 2.413 11.032 -1.188 1.00 1.00 N ATOM 0 H GLN A 15 4.274 8.243 -1.672 1.00 1.00 H new ATOM 0 HA GLN A 15 1.569 8.509 -2.569 1.00 1.00 H new ATOM 0 HB2 GLN A 15 4.140 8.512 -4.183 1.00 1.00 H new ATOM 0 HB3 GLN A 15 2.585 9.151 -4.679 1.00 1.00 H new ATOM 0 HG2 GLN A 15 4.355 10.186 -2.420 1.00 1.00 H new ATOM 0 HG3 GLN A 15 3.976 11.008 -3.921 1.00 1.00 H new ATOM 0 HE21 GLN A 15 3.241 10.688 -0.701 1.00 1.00 H new ATOM 0 HE22 GLN A 15 1.640 11.434 -0.658 1.00 1.00 H new ATOM 238 N LYS A 16 1.014 6.436 -3.753 1.00 1.00 N ATOM 239 CA LYS A 16 0.619 5.153 -4.309 1.00 1.00 C ATOM 240 C LYS A 16 0.930 5.134 -5.806 1.00 1.00 C ATOM 241 O LYS A 16 0.020 5.096 -6.633 1.00 1.00 O ATOM 242 CB LYS A 16 -0.846 4.855 -3.981 1.00 1.00 C ATOM 243 CG LYS A 16 -1.106 3.348 -3.954 1.00 1.00 C ATOM 244 CD LYS A 16 -0.668 2.739 -2.621 1.00 1.00 C ATOM 245 CE LYS A 16 -1.432 1.445 -2.331 1.00 1.00 C ATOM 246 NZ LYS A 16 -2.774 1.747 -1.785 1.00 1.00 N ATOM 0 H LYS A 16 0.251 7.102 -3.635 1.00 1.00 H new ATOM 0 HA LYS A 16 1.194 4.347 -3.853 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -1.102 5.289 -3.014 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -1.491 5.326 -4.723 1.00 1.00 H new ATOM 0 HG2 LYS A 16 -2.167 3.156 -4.114 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -0.568 2.868 -4.771 1.00 1.00 H new ATOM 0 HD2 LYS A 16 0.403 2.536 -2.644 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -0.839 3.454 -1.817 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -1.528 0.860 -3.246 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -0.872 0.837 -1.621 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -2.950 1.154 -0.949 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -2.821 2.750 -1.514 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -3.495 1.550 -2.508 1.00 1.00 H new HETATM 260 N NH2 A 17 2.220 5.161 -6.111 1.00 1.00 N TER 263 NH2 A 17