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 2:sc= 0.973 USER MOD Set 1.2: A 14 HIS : no HD1:sc= -0.19 X(o=0.78,f=0.67) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot -31:sc= 0.199 USER MOD Single : A 13 HIS : no HD1:sc= 0.0632 K(o=0.063,f=-2.5!) USER MOD Single : A 15 GLN : amide:sc= -0.012 X(o=-0.012,f=-0.058) USER MOD Single : A 16 LYS NZ :NH3+ -139:sc= 1.25 (180deg=-0.0974!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -8.573 -0.693 6.588 1.00 1.00 C HETATM 2 O ACE A 0 -9.711 -0.235 6.503 1.00 1.00 O HETATM 3 CH3 ACE A 0 -7.537 0.000 7.404 1.00 1.00 C HETATM 0 H1 ACE A 0 -7.187 -0.668 8.191 1.00 1.00 H new HETATM 0 H2 ACE A 0 -6.699 0.280 6.766 1.00 1.00 H new HETATM 0 H3 ACE A 0 -7.966 0.896 7.853 1.00 1.00 H new ATOM 7 N ASP A 1 -8.164 -1.802 5.989 1.00 1.00 N ATOM 8 CA ASP A 1 -9.069 -2.584 5.163 1.00 1.00 C ATOM 9 C ASP A 1 -10.006 -3.431 6.027 1.00 1.00 C ATOM 10 O ASP A 1 -9.634 -3.855 7.120 1.00 1.00 O ATOM 11 CB ASP A 1 -8.184 -3.513 4.330 1.00 1.00 C ATOM 12 CG ASP A 1 -7.395 -2.825 3.215 1.00 1.00 C ATOM 13 OD1 ASP A 1 -6.265 -2.380 3.510 1.00 1.00 O ATOM 14 OD2 ASP A 1 -7.940 -2.761 2.091 1.00 1.00 O ATOM 0 H ASP A 1 -7.218 -2.178 6.059 1.00 1.00 H new ATOM 0 HA ASP A 1 -9.686 -1.931 4.546 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -7.481 -4.014 4.996 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -8.811 -4.287 3.887 1.00 1.00 H new ATOM 19 N ALA A 2 -11.203 -3.652 5.503 1.00 1.00 N ATOM 20 CA ALA A 2 -12.174 -4.491 6.185 1.00 1.00 C ATOM 21 C ALA A 2 -11.777 -5.959 6.023 1.00 1.00 C ATOM 22 O ALA A 2 -12.063 -6.783 6.890 1.00 1.00 O ATOM 23 CB ALA A 2 -13.573 -4.202 5.636 1.00 1.00 C ATOM 0 H ALA A 2 -11.522 -3.265 4.615 1.00 1.00 H new ATOM 0 HA ALA A 2 -12.190 -4.270 7.252 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -14.302 -4.831 6.147 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -13.819 -3.153 5.802 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -13.596 -4.416 4.567 1.00 1.00 H new ATOM 29 N GLU A 3 -11.123 -6.243 4.906 1.00 1.00 N ATOM 30 CA GLU A 3 -10.653 -7.590 4.634 1.00 1.00 C ATOM 31 C GLU A 3 -9.163 -7.708 4.959 1.00 1.00 C ATOM 32 O GLU A 3 -8.416 -6.740 4.826 1.00 1.00 O ATOM 33 CB GLU A 3 -10.931 -7.986 3.183 1.00 1.00 C ATOM 34 CG GLU A 3 -10.624 -9.467 2.950 1.00 1.00 C ATOM 35 CD GLU A 3 -11.408 -10.350 3.923 1.00 1.00 C ATOM 36 OE1 GLU A 3 -12.601 -10.590 3.636 1.00 1.00 O ATOM 37 OE2 GLU A 3 -10.798 -10.764 4.932 1.00 1.00 O ATOM 0 H GLU A 3 -10.908 -5.562 4.178 1.00 1.00 H new ATOM 0 HA GLU A 3 -11.201 -8.281 5.275 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -11.975 -7.785 2.941 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -10.325 -7.376 2.513 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -10.876 -9.737 1.925 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -9.556 -9.644 3.073 1.00 1.00 H new ATOM 44 N PHE A 4 -8.774 -8.903 5.378 1.00 1.00 N ATOM 45 CA PHE A 4 -7.390 -9.154 5.744 1.00 1.00 C ATOM 46 C PHE A 4 -6.452 -8.866 4.571 1.00 1.00 C ATOM 47 O PHE A 4 -6.415 -9.620 3.600 1.00 1.00 O ATOM 48 CB PHE A 4 -7.286 -10.636 6.113 1.00 1.00 C ATOM 49 CG PHE A 4 -5.894 -11.065 6.579 1.00 1.00 C ATOM 50 CD1 PHE A 4 -5.405 -10.613 7.765 1.00 1.00 C ATOM 51 CD2 PHE A 4 -5.145 -11.898 5.808 1.00 1.00 C ATOM 52 CE1 PHE A 4 -4.112 -11.012 8.198 1.00 1.00 C ATOM 53 CE2 PHE A 4 -3.853 -12.296 6.241 1.00 1.00 C ATOM 54 CZ PHE A 4 -3.363 -11.845 7.427 1.00 1.00 C ATOM 0 H PHE A 4 -9.393 -9.708 5.472 1.00 1.00 H new ATOM 0 HA PHE A 4 -7.101 -8.507 6.573 1.00 1.00 H new ATOM 0 HB2 PHE A 4 -8.005 -10.855 6.902 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -7.569 -11.236 5.248 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -5.999 -9.951 8.377 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -5.533 -12.257 4.866 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -3.724 -10.654 9.140 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -3.259 -12.957 5.628 1.00 1.00 H new ATOM 0 HZ PHE A 4 -2.380 -12.148 7.756 1.00 1.00 H new ATOM 64 N ARG A 5 -5.715 -7.772 4.699 1.00 1.00 N ATOM 65 CA ARG A 5 -4.772 -7.379 3.665 1.00 1.00 C ATOM 66 C ARG A 5 -3.490 -6.833 4.296 1.00 1.00 C ATOM 67 O ARG A 5 -3.543 -5.978 5.179 1.00 1.00 O ATOM 68 CB ARG A 5 -5.374 -6.314 2.747 1.00 1.00 C ATOM 69 CG ARG A 5 -6.422 -6.923 1.813 1.00 1.00 C ATOM 70 CD ARG A 5 -7.001 -5.864 0.873 1.00 1.00 C ATOM 71 NE ARG A 5 -6.024 -5.541 -0.190 1.00 1.00 N ATOM 72 CZ ARG A 5 -5.462 -4.336 -0.354 1.00 1.00 C ATOM 73 NH1 ARG A 5 -5.845 -3.308 0.415 1.00 1.00 N ATOM 74 NH2 ARG A 5 -4.517 -4.158 -1.287 1.00 1.00 N ATOM 0 H ARG A 5 -5.752 -7.145 5.503 1.00 1.00 H new ATOM 0 HA ARG A 5 -4.541 -8.264 3.073 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -5.830 -5.527 3.348 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -4.584 -5.848 2.158 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -5.971 -7.725 1.229 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -7.224 -7.369 2.402 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -7.927 -6.228 0.428 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -7.250 -4.964 1.435 1.00 1.00 H new ATOM 0 HE ARG A 5 -5.762 -6.283 -0.839 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -6.564 -3.443 1.125 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -5.417 -2.391 0.290 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -4.225 -4.940 -1.873 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -4.090 -3.240 -1.411 1.00 1.00 H new ATOM 88 N HIS A 6 -2.367 -7.350 3.818 1.00 1.00 N ATOM 89 CA HIS A 6 -1.072 -6.879 4.279 1.00 1.00 C ATOM 90 C HIS A 6 -0.834 -5.454 3.774 1.00 1.00 C ATOM 91 O HIS A 6 0.009 -4.735 4.308 1.00 1.00 O ATOM 92 CB HIS A 6 0.037 -7.848 3.863 1.00 1.00 C ATOM 93 CG HIS A 6 -0.237 -9.288 4.225 1.00 1.00 C ATOM 94 ND1 HIS A 6 0.085 -9.825 5.460 1.00 1.00 N ATOM 95 CD2 HIS A 6 -0.807 -10.295 3.504 1.00 1.00 C ATOM 96 CE1 HIS A 6 -0.278 -11.099 5.469 1.00 1.00 C ATOM 97 NE2 HIS A 6 -0.830 -11.389 4.256 1.00 1.00 N ATOM 0 H HIS A 6 -2.327 -8.090 3.117 1.00 1.00 H new ATOM 0 HA HIS A 6 -1.059 -6.848 5.368 1.00 1.00 H new ATOM 0 HB2 HIS A 6 0.182 -7.777 2.785 1.00 1.00 H new ATOM 0 HB3 HIS A 6 0.971 -7.538 4.332 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -1.177 -10.216 2.492 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -0.158 -11.787 6.293 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -1.200 -12.297 3.973 1.00 1.00 H new ATOM 105 N ASP A 7 -1.593 -5.089 2.751 1.00 1.00 N ATOM 106 CA ASP A 7 -1.469 -3.766 2.162 1.00 1.00 C ATOM 107 C ASP A 7 -2.082 -2.732 3.109 1.00 1.00 C ATOM 108 O ASP A 7 -1.919 -1.529 2.909 1.00 1.00 O ATOM 109 CB ASP A 7 -2.214 -3.685 0.828 1.00 1.00 C ATOM 110 CG ASP A 7 -1.917 -2.436 -0.003 1.00 1.00 C ATOM 111 OD1 ASP A 7 -0.744 -2.004 0.021 1.00 1.00 O ATOM 112 OD2 ASP A 7 -2.869 -1.941 -0.644 1.00 1.00 O ATOM 0 H ASP A 7 -2.296 -5.686 2.315 1.00 1.00 H new ATOM 0 HA ASP A 7 -0.410 -3.568 1.996 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -1.964 -4.565 0.236 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -3.285 -3.726 1.024 1.00 1.00 H new ATOM 117 N SER A 8 -2.773 -3.238 4.119 1.00 1.00 N ATOM 118 CA SER A 8 -3.412 -2.373 5.097 1.00 1.00 C ATOM 119 C SER A 8 -2.351 -1.674 5.949 1.00 1.00 C ATOM 120 O SER A 8 -2.658 -0.733 6.680 1.00 1.00 O ATOM 121 CB SER A 8 -4.372 -3.164 5.988 1.00 1.00 C ATOM 122 OG SER A 8 -5.074 -2.320 6.897 1.00 1.00 O ATOM 0 H SER A 8 -2.905 -4.236 4.282 1.00 1.00 H new ATOM 0 HA SER A 8 -3.992 -1.621 4.562 1.00 1.00 H new ATOM 0 HB2 SER A 8 -5.088 -3.700 5.364 1.00 1.00 H new ATOM 0 HB3 SER A 8 -3.813 -3.914 6.548 1.00 1.00 H new ATOM 0 HG SER A 8 -4.513 -1.551 7.129 1.00 1.00 H new ATOM 128 N GLY A 9 -1.125 -2.160 5.827 1.00 1.00 N ATOM 129 CA GLY A 9 -0.010 -1.568 6.547 1.00 1.00 C ATOM 130 C GLY A 9 0.573 -0.383 5.776 1.00 1.00 C ATOM 131 O GLY A 9 1.761 -0.370 5.456 1.00 1.00 O ATOM 0 H GLY A 9 -0.879 -2.957 5.240 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -0.342 -1.238 7.531 1.00 1.00 H new ATOM 0 HA3 GLY A 9 0.764 -2.319 6.707 1.00 1.00 H new ATOM 135 N TYR A 10 -0.289 0.585 5.500 1.00 1.00 N ATOM 136 CA TYR A 10 0.114 1.748 4.729 1.00 1.00 C ATOM 137 C TYR A 10 -0.653 2.995 5.176 1.00 1.00 C ATOM 138 O TYR A 10 -1.795 2.898 5.624 1.00 1.00 O ATOM 139 CB TYR A 10 -0.247 1.437 3.275 1.00 1.00 C ATOM 140 CG TYR A 10 0.500 2.293 2.251 1.00 1.00 C ATOM 141 CD1 TYR A 10 0.051 3.564 1.956 1.00 1.00 C ATOM 142 CD2 TYR A 10 1.623 1.795 1.623 1.00 1.00 C ATOM 143 CE1 TYR A 10 0.754 4.370 0.991 1.00 1.00 C ATOM 144 CE2 TYR A 10 2.326 2.601 0.659 1.00 1.00 C ATOM 145 CZ TYR A 10 1.857 3.849 0.391 1.00 1.00 C ATOM 146 OH TYR A 10 2.521 4.610 -0.520 1.00 1.00 O ATOM 0 H TYR A 10 -1.265 0.587 5.797 1.00 1.00 H new ATOM 0 HA TYR A 10 1.177 1.946 4.863 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -0.037 0.386 3.076 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.319 1.580 3.139 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -0.827 3.954 2.449 1.00 1.00 H new ATOM 0 HD2 TYR A 10 1.975 0.800 1.855 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.412 5.366 0.750 1.00 1.00 H new ATOM 0 HE2 TYR A 10 3.206 2.223 0.160 1.00 1.00 H new ATOM 0 HH TYR A 10 2.091 5.488 -0.588 1.00 1.00 H new ATOM 156 N GLU A 11 0.005 4.136 5.039 1.00 1.00 N ATOM 157 CA GLU A 11 -0.601 5.400 5.421 1.00 1.00 C ATOM 158 C GLU A 11 -0.424 6.433 4.306 1.00 1.00 C ATOM 159 O GLU A 11 0.438 6.277 3.442 1.00 1.00 O ATOM 160 CB GLU A 11 -0.017 5.912 6.740 1.00 1.00 C ATOM 161 CG GLU A 11 -1.066 6.685 7.541 1.00 1.00 C ATOM 162 CD GLU A 11 -0.423 7.430 8.712 1.00 1.00 C ATOM 163 OE1 GLU A 11 0.319 6.766 9.468 1.00 1.00 O ATOM 164 OE2 GLU A 11 -0.686 8.647 8.824 1.00 1.00 O ATOM 0 H GLU A 11 0.952 4.212 4.669 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.668 5.237 5.573 1.00 1.00 H new ATOM 0 HB2 GLU A 11 0.350 5.072 7.330 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.838 6.556 6.537 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -1.576 7.395 6.890 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -1.823 5.996 7.916 1.00 1.00 H new ATOM 171 N VAL A 12 -1.254 7.464 4.361 1.00 1.00 N ATOM 172 CA VAL A 12 -1.251 8.483 3.325 1.00 1.00 C ATOM 173 C VAL A 12 -0.040 9.398 3.519 1.00 1.00 C ATOM 174 O VAL A 12 -0.172 10.506 4.038 1.00 1.00 O ATOM 175 CB VAL A 12 -2.580 9.241 3.333 1.00 1.00 C ATOM 176 CG1 VAL A 12 -2.669 10.204 2.147 1.00 1.00 C ATOM 177 CG2 VAL A 12 -3.764 8.271 3.342 1.00 1.00 C ATOM 0 H VAL A 12 -1.933 7.616 5.107 1.00 1.00 H new ATOM 0 HA VAL A 12 -1.159 8.026 2.340 1.00 1.00 H new ATOM 0 HB VAL A 12 -2.624 9.832 4.248 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -3.623 10.730 2.176 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -1.855 10.926 2.203 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -2.593 9.642 1.216 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -4.697 8.835 3.348 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -3.726 7.642 2.453 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -3.714 7.644 4.232 1.00 1.00 H new ATOM 187 N HIS A 13 1.112 8.901 3.093 1.00 1.00 N ATOM 188 CA HIS A 13 2.337 9.678 3.171 1.00 1.00 C ATOM 189 C HIS A 13 3.136 9.508 1.877 1.00 1.00 C ATOM 190 O HIS A 13 3.539 10.491 1.258 1.00 1.00 O ATOM 191 CB HIS A 13 3.140 9.303 4.418 1.00 1.00 C ATOM 192 CG HIS A 13 2.521 9.774 5.712 1.00 1.00 C ATOM 193 ND1 HIS A 13 3.071 10.784 6.482 1.00 1.00 N ATOM 194 CD2 HIS A 13 1.394 9.365 6.362 1.00 1.00 C ATOM 195 CE1 HIS A 13 2.302 10.965 7.546 1.00 1.00 C ATOM 196 NE2 HIS A 13 1.263 10.084 7.470 1.00 1.00 N ATOM 0 H HIS A 13 1.223 7.969 2.693 1.00 1.00 H new ATOM 0 HA HIS A 13 2.095 10.736 3.271 1.00 1.00 H new ATOM 0 HB2 HIS A 13 3.251 8.219 4.454 1.00 1.00 H new ATOM 0 HB3 HIS A 13 4.142 9.723 4.332 1.00 1.00 H new ATOM 0 HD2 HIS A 13 0.722 8.587 6.031 1.00 1.00 H new ATOM 0 HE1 HIS A 13 2.469 11.684 8.335 1.00 1.00 H new ATOM 0 HE2 HIS A 13 0.510 9.993 8.152 1.00 1.00 H new ATOM 204 N HIS A 14 3.341 8.252 1.507 1.00 1.00 N ATOM 205 CA HIS A 14 4.076 7.940 0.293 1.00 1.00 C ATOM 206 C HIS A 14 3.094 7.704 -0.856 1.00 1.00 C ATOM 207 O HIS A 14 1.954 7.301 -0.629 1.00 1.00 O ATOM 208 CB HIS A 14 5.020 6.757 0.519 1.00 1.00 C ATOM 209 CG HIS A 14 5.785 6.339 -0.714 1.00 1.00 C ATOM 210 ND1 HIS A 14 6.680 7.173 -1.360 1.00 1.00 N ATOM 211 CD2 HIS A 14 5.781 5.166 -1.410 1.00 1.00 C ATOM 212 CE1 HIS A 14 7.185 6.522 -2.397 1.00 1.00 C ATOM 213 NE2 HIS A 14 6.626 5.279 -2.427 1.00 1.00 N ATOM 0 H HIS A 14 3.011 7.439 2.027 1.00 1.00 H new ATOM 0 HA HIS A 14 4.706 8.786 0.018 1.00 1.00 H new ATOM 0 HB2 HIS A 14 5.730 7.017 1.304 1.00 1.00 H new ATOM 0 HB3 HIS A 14 4.441 5.907 0.881 1.00 1.00 H new ATOM 0 HD2 HIS A 14 5.190 4.293 -1.174 1.00 1.00 H new ATOM 0 HE1 HIS A 14 7.912 6.908 -3.096 1.00 1.00 H new ATOM 0 HE2 HIS A 14 6.825 4.555 -3.117 1.00 1.00 H new ATOM 221 N GLN A 15 3.572 7.964 -2.063 1.00 1.00 N ATOM 222 CA GLN A 15 2.752 7.778 -3.249 1.00 1.00 C ATOM 223 C GLN A 15 2.429 6.295 -3.442 1.00 1.00 C ATOM 224 O GLN A 15 3.313 5.499 -3.756 1.00 1.00 O ATOM 225 CB GLN A 15 3.441 8.355 -4.487 1.00 1.00 C ATOM 226 CG GLN A 15 3.560 9.877 -4.389 1.00 1.00 C ATOM 227 CD GLN A 15 4.209 10.458 -5.647 1.00 1.00 C ATOM 228 OE1 GLN A 15 5.230 9.990 -6.123 1.00 1.00 O ATOM 229 NE2 GLN A 15 3.561 11.502 -6.156 1.00 1.00 N ATOM 0 H GLN A 15 4.517 8.302 -2.246 1.00 1.00 H new ATOM 0 HA GLN A 15 1.816 8.319 -3.110 1.00 1.00 H new ATOM 0 HB2 GLN A 15 4.433 7.915 -4.594 1.00 1.00 H new ATOM 0 HB3 GLN A 15 2.876 8.088 -5.380 1.00 1.00 H new ATOM 0 HG2 GLN A 15 2.571 10.315 -4.250 1.00 1.00 H new ATOM 0 HG3 GLN A 15 4.152 10.144 -3.514 1.00 1.00 H new ATOM 0 HE21 GLN A 15 2.711 11.843 -5.707 1.00 1.00 H new ATOM 0 HE22 GLN A 15 3.914 11.962 -6.995 1.00 1.00 H new ATOM 238 N LYS A 16 1.160 5.968 -3.247 1.00 1.00 N ATOM 239 CA LYS A 16 0.712 4.592 -3.377 1.00 1.00 C ATOM 240 C LYS A 16 0.447 4.284 -4.852 1.00 1.00 C ATOM 241 O LYS A 16 -0.693 4.036 -5.243 1.00 1.00 O ATOM 242 CB LYS A 16 -0.491 4.332 -2.468 1.00 1.00 C ATOM 243 CG LYS A 16 -0.678 2.833 -2.222 1.00 1.00 C ATOM 244 CD LYS A 16 -1.902 2.570 -1.343 1.00 1.00 C ATOM 245 CE LYS A 16 -2.050 1.078 -1.040 1.00 1.00 C ATOM 246 NZ LYS A 16 -1.031 0.645 -0.058 1.00 1.00 N ATOM 0 H LYS A 16 0.427 6.633 -3.000 1.00 1.00 H new ATOM 0 HA LYS A 16 1.489 3.905 -3.042 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -0.351 4.846 -1.517 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -1.391 4.745 -2.923 1.00 1.00 H new ATOM 0 HG2 LYS A 16 -0.792 2.316 -3.175 1.00 1.00 H new ATOM 0 HG3 LYS A 16 0.212 2.426 -1.743 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -1.811 3.127 -0.410 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -2.799 2.933 -1.844 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -3.048 0.877 -0.650 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -1.945 0.502 -1.959 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -0.654 -0.284 -0.335 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -0.257 1.339 -0.032 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -1.465 0.575 0.885 1.00 1.00 H new HETATM 260 N NH2 A 17 1.519 4.310 -5.631 1.00 1.00 N TER 263 NH2 A 17