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 Single : A 6 HIS : no HD1:sc= 0.257 K(o=0.26,f=-3!) USER MOD Single : A 8 SER OG : rot -17:sc= 0.253 USER MOD Single : A 10 TYR OH : rot 6:sc= 0.514 USER MOD Single : A 13 HIS : no HD1:sc= -1.14 K(o=-1.1,f=-1.7) USER MOD Single : A 14 HIS : no HD1:sc= -0.195 X(o=-0.2,f=-0.21) USER MOD Single : A 15 GLN : amide:sc= -0.187 K(o=-0.19,f=-2.8) USER MOD Single : A 16 LYS NZ :NH3+ -150:sc= 1.04 (180deg=-0.945!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 1.980 -9.860 5.723 1.00 1.00 C HETATM 2 O ACE A 0 0.842 -9.414 5.859 1.00 1.00 O HETATM 3 CH3 ACE A 0 2.248 -11.315 5.900 1.00 1.00 C HETATM 0 H1 ACE A 0 2.655 -11.725 4.976 1.00 1.00 H new HETATM 0 H2 ACE A 0 2.967 -11.457 6.707 1.00 1.00 H new HETATM 0 H3 ACE A 0 1.319 -11.829 6.147 1.00 1.00 H new ATOM 7 N ASP A 1 3.041 -9.128 5.418 1.00 1.00 N ATOM 8 CA ASP A 1 2.929 -7.693 5.221 1.00 1.00 C ATOM 9 C ASP A 1 4.118 -7.154 4.423 1.00 1.00 C ATOM 10 O ASP A 1 3.958 -6.262 3.591 1.00 1.00 O ATOM 11 CB ASP A 1 2.946 -7.073 6.620 1.00 1.00 C ATOM 12 CG ASP A 1 2.839 -5.547 6.652 1.00 1.00 C ATOM 13 OD1 ASP A 1 3.894 -4.901 6.477 1.00 1.00 O ATOM 14 OD2 ASP A 1 1.705 -5.062 6.851 1.00 1.00 O ATOM 0 H ASP A 1 3.983 -9.502 5.302 1.00 1.00 H new ATOM 0 HA ASP A 1 2.022 -7.452 4.667 1.00 1.00 H new ATOM 0 HB2 ASP A 1 2.122 -7.492 7.197 1.00 1.00 H new ATOM 0 HB3 ASP A 1 3.868 -7.368 7.121 1.00 1.00 H new ATOM 19 N ALA A 2 5.283 -7.717 4.706 1.00 1.00 N ATOM 20 CA ALA A 2 6.496 -7.317 4.012 1.00 1.00 C ATOM 21 C ALA A 2 6.562 -8.027 2.658 1.00 1.00 C ATOM 22 O ALA A 2 6.960 -7.430 1.659 1.00 1.00 O ATOM 23 CB ALA A 2 7.711 -7.622 4.890 1.00 1.00 C ATOM 0 H ALA A 2 5.413 -8.447 5.406 1.00 1.00 H new ATOM 0 HA ALA A 2 6.493 -6.244 3.822 1.00 1.00 H new ATOM 0 HB1 ALA A 2 8.621 -7.322 4.370 1.00 1.00 H new ATOM 0 HB2 ALA A 2 7.630 -7.071 5.827 1.00 1.00 H new ATOM 0 HB3 ALA A 2 7.749 -8.691 5.100 1.00 1.00 H new ATOM 29 N GLU A 3 6.166 -9.292 2.670 1.00 1.00 N ATOM 30 CA GLU A 3 6.140 -10.078 1.448 1.00 1.00 C ATOM 31 C GLU A 3 4.882 -9.759 0.638 1.00 1.00 C ATOM 32 O GLU A 3 4.845 -9.982 -0.571 1.00 1.00 O ATOM 33 CB GLU A 3 6.228 -11.574 1.758 1.00 1.00 C ATOM 34 CG GLU A 3 6.657 -11.810 3.207 1.00 1.00 C ATOM 35 CD GLU A 3 5.463 -11.695 4.158 1.00 1.00 C ATOM 36 OE1 GLU A 3 4.630 -12.626 4.137 1.00 1.00 O ATOM 37 OE2 GLU A 3 5.411 -10.678 4.883 1.00 1.00 O ATOM 0 H GLU A 3 5.861 -9.791 3.506 1.00 1.00 H new ATOM 0 HA GLU A 3 7.011 -9.812 0.849 1.00 1.00 H new ATOM 0 HB2 GLU A 3 5.260 -12.043 1.581 1.00 1.00 H new ATOM 0 HB3 GLU A 3 6.940 -12.048 1.082 1.00 1.00 H new ATOM 0 HG2 GLU A 3 7.107 -12.798 3.300 1.00 1.00 H new ATOM 0 HG3 GLU A 3 7.421 -11.084 3.487 1.00 1.00 H new ATOM 44 N PHE A 4 3.882 -9.243 1.337 1.00 1.00 N ATOM 45 CA PHE A 4 2.628 -8.883 0.696 1.00 1.00 C ATOM 46 C PHE A 4 2.139 -7.516 1.179 1.00 1.00 C ATOM 47 O PHE A 4 1.356 -7.431 2.124 1.00 1.00 O ATOM 48 CB PHE A 4 1.602 -9.947 1.091 1.00 1.00 C ATOM 49 CG PHE A 4 1.939 -11.352 0.588 1.00 1.00 C ATOM 50 CD1 PHE A 4 1.740 -11.673 -0.719 1.00 1.00 C ATOM 51 CD2 PHE A 4 2.436 -12.281 1.448 1.00 1.00 C ATOM 52 CE1 PHE A 4 2.052 -12.977 -1.186 1.00 1.00 C ATOM 53 CE2 PHE A 4 2.749 -13.585 0.981 1.00 1.00 C ATOM 54 CZ PHE A 4 2.550 -13.906 -0.326 1.00 1.00 C ATOM 0 H PHE A 4 3.914 -9.065 2.341 1.00 1.00 H new ATOM 0 HA PHE A 4 2.764 -8.830 -0.384 1.00 1.00 H new ATOM 0 HB2 PHE A 4 1.519 -9.971 2.178 1.00 1.00 H new ATOM 0 HB3 PHE A 4 0.625 -9.658 0.703 1.00 1.00 H new ATOM 0 HD1 PHE A 4 1.344 -10.936 -1.402 1.00 1.00 H new ATOM 0 HD2 PHE A 4 2.593 -12.027 2.486 1.00 1.00 H new ATOM 0 HE1 PHE A 4 1.894 -13.231 -2.224 1.00 1.00 H new ATOM 0 HE2 PHE A 4 3.145 -14.322 1.664 1.00 1.00 H new ATOM 0 HZ PHE A 4 2.787 -14.898 -0.681 1.00 1.00 H new ATOM 64 N ARG A 5 2.621 -6.480 0.508 1.00 1.00 N ATOM 65 CA ARG A 5 2.270 -5.119 0.879 1.00 1.00 C ATOM 66 C ARG A 5 0.775 -4.878 0.658 1.00 1.00 C ATOM 67 O ARG A 5 0.212 -5.322 -0.341 1.00 1.00 O ATOM 68 CB ARG A 5 3.070 -4.102 0.063 1.00 1.00 C ATOM 69 CG ARG A 5 4.550 -4.134 0.448 1.00 1.00 C ATOM 70 CD ARG A 5 4.872 -3.050 1.479 1.00 1.00 C ATOM 71 NE ARG A 5 4.254 -3.389 2.780 1.00 1.00 N ATOM 72 CZ ARG A 5 3.618 -2.507 3.562 1.00 1.00 C ATOM 73 NH1 ARG A 5 3.352 -1.276 3.105 1.00 1.00 N ATOM 74 NH2 ARG A 5 3.246 -2.856 4.801 1.00 1.00 N ATOM 0 H ARG A 5 3.252 -6.555 -0.290 1.00 1.00 H new ATOM 0 HA ARG A 5 2.510 -4.990 1.934 1.00 1.00 H new ATOM 0 HB2 ARG A 5 2.962 -4.318 -1.000 1.00 1.00 H new ATOM 0 HB3 ARG A 5 2.669 -3.102 0.228 1.00 1.00 H new ATOM 0 HG2 ARG A 5 4.803 -5.114 0.854 1.00 1.00 H new ATOM 0 HG3 ARG A 5 5.164 -3.989 -0.441 1.00 1.00 H new ATOM 0 HD2 ARG A 5 5.952 -2.955 1.594 1.00 1.00 H new ATOM 0 HD3 ARG A 5 4.502 -2.085 1.132 1.00 1.00 H new ATOM 0 HE ARG A 5 4.316 -4.355 3.101 1.00 1.00 H new ATOM 0 HH11 ARG A 5 3.634 -1.010 2.161 1.00 1.00 H new ATOM 0 HH12 ARG A 5 2.868 -0.604 3.701 1.00 1.00 H new ATOM 0 HH21 ARG A 5 3.447 -3.794 5.149 1.00 1.00 H new ATOM 0 HH22 ARG A 5 2.762 -2.184 5.396 1.00 1.00 H new ATOM 88 N HIS A 6 0.175 -4.175 1.608 1.00 1.00 N ATOM 89 CA HIS A 6 -1.254 -3.918 1.559 1.00 1.00 C ATOM 90 C HIS A 6 -1.565 -2.605 2.280 1.00 1.00 C ATOM 91 O HIS A 6 -0.721 -2.074 3.001 1.00 1.00 O ATOM 92 CB HIS A 6 -2.039 -5.104 2.124 1.00 1.00 C ATOM 93 CG HIS A 6 -1.508 -5.621 3.440 1.00 1.00 C ATOM 94 ND1 HIS A 6 -1.864 -6.854 3.959 1.00 1.00 N ATOM 95 CD2 HIS A 6 -0.644 -5.061 4.334 1.00 1.00 C ATOM 96 CE1 HIS A 6 -1.237 -7.017 5.115 1.00 1.00 C ATOM 97 NE2 HIS A 6 -0.482 -5.905 5.346 1.00 1.00 N ATOM 0 H HIS A 6 0.653 -3.776 2.416 1.00 1.00 H new ATOM 0 HA HIS A 6 -1.571 -3.807 0.522 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -3.080 -4.808 2.255 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -2.027 -5.915 1.395 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -0.172 -4.095 4.236 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -1.311 -7.879 5.761 1.00 1.00 H new ATOM 0 HE2 HIS A 6 0.110 -5.748 6.162 1.00 1.00 H new ATOM 105 N ASP A 7 -2.777 -2.118 2.060 1.00 1.00 N ATOM 106 CA ASP A 7 -3.213 -0.882 2.686 1.00 1.00 C ATOM 107 C ASP A 7 -3.379 -1.108 4.190 1.00 1.00 C ATOM 108 O ASP A 7 -3.433 -0.152 4.963 1.00 1.00 O ATOM 109 CB ASP A 7 -4.561 -0.425 2.125 1.00 1.00 C ATOM 110 CG ASP A 7 -4.492 0.278 0.768 1.00 1.00 C ATOM 111 OD1 ASP A 7 -4.272 -0.438 -0.232 1.00 1.00 O ATOM 112 OD2 ASP A 7 -4.659 1.517 0.762 1.00 1.00 O ATOM 0 H ASP A 7 -3.471 -2.558 1.456 1.00 1.00 H new ATOM 0 HA ASP A 7 -2.461 -0.119 2.484 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -5.213 -1.294 2.034 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -5.027 0.250 2.843 1.00 1.00 H new ATOM 117 N SER A 8 -3.454 -2.378 4.560 1.00 1.00 N ATOM 118 CA SER A 8 -3.571 -2.743 5.962 1.00 1.00 C ATOM 119 C SER A 8 -2.293 -2.360 6.710 1.00 1.00 C ATOM 120 O SER A 8 -2.257 -2.387 7.940 1.00 1.00 O ATOM 121 CB SER A 8 -3.850 -4.239 6.120 1.00 1.00 C ATOM 122 OG SER A 8 -3.935 -4.624 7.489 1.00 1.00 O ATOM 0 H SER A 8 -3.436 -3.167 3.914 1.00 1.00 H new ATOM 0 HA SER A 8 -4.412 -2.197 6.389 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.783 -4.489 5.614 1.00 1.00 H new ATOM 0 HB3 SER A 8 -3.060 -4.809 5.631 1.00 1.00 H new ATOM 0 HG SER A 8 -3.532 -3.929 8.050 1.00 1.00 H new ATOM 128 N GLY A 9 -1.274 -2.011 5.938 1.00 1.00 N ATOM 129 CA GLY A 9 -0.015 -1.571 6.513 1.00 1.00 C ATOM 130 C GLY A 9 0.574 -0.404 5.717 1.00 1.00 C ATOM 131 O GLY A 9 1.745 -0.432 5.342 1.00 1.00 O ATOM 0 H GLY A 9 -1.295 -2.024 4.918 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -0.170 -1.268 7.548 1.00 1.00 H new ATOM 0 HA3 GLY A 9 0.692 -2.400 6.526 1.00 1.00 H new ATOM 135 N TYR A 10 -0.266 0.593 5.482 1.00 1.00 N ATOM 136 CA TYR A 10 0.142 1.747 4.698 1.00 1.00 C ATOM 137 C TYR A 10 -0.505 3.027 5.229 1.00 1.00 C ATOM 138 O TYR A 10 -1.511 2.972 5.935 1.00 1.00 O ATOM 139 CB TYR A 10 -0.358 1.489 3.276 1.00 1.00 C ATOM 140 CG TYR A 10 0.376 2.296 2.202 1.00 1.00 C ATOM 141 CD1 TYR A 10 -0.069 3.557 1.864 1.00 1.00 C ATOM 142 CD2 TYR A 10 1.482 1.762 1.573 1.00 1.00 C ATOM 143 CE1 TYR A 10 0.622 4.317 0.854 1.00 1.00 C ATOM 144 CE2 TYR A 10 2.172 2.521 0.563 1.00 1.00 C ATOM 145 CZ TYR A 10 1.708 3.761 0.253 1.00 1.00 C ATOM 146 OH TYR A 10 2.360 4.478 -0.701 1.00 1.00 O ATOM 0 H TYR A 10 -1.228 0.626 5.821 1.00 1.00 H new ATOM 0 HA TYR A 10 1.223 1.879 4.743 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -0.254 0.427 3.052 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.422 1.722 3.228 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -0.935 3.974 2.356 1.00 1.00 H new ATOM 0 HD2 TYR A 10 1.830 0.775 1.838 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.285 5.306 0.580 1.00 1.00 H new ATOM 0 HE2 TYR A 10 3.039 2.115 0.063 1.00 1.00 H new ATOM 0 HH TYR A 10 1.978 5.379 -0.752 1.00 1.00 H new ATOM 156 N GLU A 11 0.099 4.150 4.870 1.00 1.00 N ATOM 157 CA GLU A 11 -0.401 5.442 5.309 1.00 1.00 C ATOM 158 C GLU A 11 -0.365 6.446 4.154 1.00 1.00 C ATOM 159 O GLU A 11 0.363 6.253 3.182 1.00 1.00 O ATOM 160 CB GLU A 11 0.395 5.959 6.509 1.00 1.00 C ATOM 161 CG GLU A 11 -0.487 6.044 7.756 1.00 1.00 C ATOM 162 CD GLU A 11 -1.340 7.314 7.740 1.00 1.00 C ATOM 163 OE1 GLU A 11 -2.219 7.395 6.855 1.00 1.00 O ATOM 164 OE2 GLU A 11 -1.093 8.174 8.612 1.00 1.00 O ATOM 0 H GLU A 11 0.930 4.192 4.280 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.437 5.320 5.627 1.00 1.00 H new ATOM 0 HB2 GLU A 11 1.240 5.298 6.701 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.805 6.943 6.281 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -1.134 5.168 7.809 1.00 1.00 H new ATOM 0 HG3 GLU A 11 0.138 6.033 8.649 1.00 1.00 H new ATOM 171 N VAL A 12 -1.161 7.495 4.300 1.00 1.00 N ATOM 172 CA VAL A 12 -1.265 8.505 3.260 1.00 1.00 C ATOM 173 C VAL A 12 -0.070 9.455 3.355 1.00 1.00 C ATOM 174 O VAL A 12 -0.243 10.666 3.479 1.00 1.00 O ATOM 175 CB VAL A 12 -2.611 9.225 3.363 1.00 1.00 C ATOM 176 CG1 VAL A 12 -2.890 10.049 2.105 1.00 1.00 C ATOM 177 CG2 VAL A 12 -3.744 8.233 3.633 1.00 1.00 C ATOM 0 H VAL A 12 -1.740 7.668 5.122 1.00 1.00 H new ATOM 0 HA VAL A 12 -1.234 8.042 2.274 1.00 1.00 H new ATOM 0 HB VAL A 12 -2.560 9.912 4.208 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -3.853 10.550 2.205 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -2.105 10.794 1.976 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -2.912 9.391 1.236 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -4.690 8.771 3.702 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -3.796 7.510 2.819 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -3.555 7.711 4.571 1.00 1.00 H new ATOM 187 N HIS A 13 1.117 8.869 3.295 1.00 1.00 N ATOM 188 CA HIS A 13 2.341 9.652 3.328 1.00 1.00 C ATOM 189 C HIS A 13 3.093 9.485 2.006 1.00 1.00 C ATOM 190 O HIS A 13 3.518 10.468 1.401 1.00 1.00 O ATOM 191 CB HIS A 13 3.191 9.280 4.544 1.00 1.00 C ATOM 192 CG HIS A 13 2.429 9.276 5.848 1.00 1.00 C ATOM 193 ND1 HIS A 13 2.802 8.500 6.932 1.00 1.00 N ATOM 194 CD2 HIS A 13 1.312 9.960 6.230 1.00 1.00 C ATOM 195 CE1 HIS A 13 1.941 8.715 7.916 1.00 1.00 C ATOM 196 NE2 HIS A 13 1.019 9.620 7.479 1.00 1.00 N ATOM 0 H HIS A 13 1.257 7.861 3.224 1.00 1.00 H new ATOM 0 HA HIS A 13 2.098 10.709 3.437 1.00 1.00 H new ATOM 0 HB2 HIS A 13 3.623 8.292 4.384 1.00 1.00 H new ATOM 0 HB3 HIS A 13 4.021 9.982 4.622 1.00 1.00 H new ATOM 0 HD2 HIS A 13 0.760 10.659 5.620 1.00 1.00 H new ATOM 0 HE1 HIS A 13 1.965 8.254 8.893 1.00 1.00 H new ATOM 0 HE2 HIS A 13 0.233 9.977 8.023 1.00 1.00 H new ATOM 204 N HIS A 14 3.234 8.233 1.596 1.00 1.00 N ATOM 205 CA HIS A 14 3.949 7.923 0.370 1.00 1.00 C ATOM 206 C HIS A 14 2.948 7.674 -0.760 1.00 1.00 C ATOM 207 O HIS A 14 1.804 7.298 -0.508 1.00 1.00 O ATOM 208 CB HIS A 14 4.908 6.750 0.582 1.00 1.00 C ATOM 209 CG HIS A 14 5.779 6.444 -0.613 1.00 1.00 C ATOM 210 ND1 HIS A 14 6.679 7.356 -1.138 1.00 1.00 N ATOM 211 CD2 HIS A 14 5.879 5.320 -1.379 1.00 1.00 C ATOM 212 CE1 HIS A 14 7.287 6.795 -2.173 1.00 1.00 C ATOM 213 NE2 HIS A 14 6.789 5.534 -2.321 1.00 1.00 N ATOM 0 H HIS A 14 2.865 7.421 2.091 1.00 1.00 H new ATOM 0 HA HIS A 14 4.566 8.773 0.080 1.00 1.00 H new ATOM 0 HB2 HIS A 14 5.547 6.967 1.438 1.00 1.00 H new ATOM 0 HB3 HIS A 14 4.329 5.862 0.833 1.00 1.00 H new ATOM 0 HD2 HIS A 14 5.314 4.410 -1.242 1.00 1.00 H new ATOM 0 HE1 HIS A 14 8.044 7.255 -2.791 1.00 1.00 H new ATOM 0 HE2 HIS A 14 7.070 4.865 -3.038 1.00 1.00 H new ATOM 221 N GLN A 15 3.415 7.893 -1.980 1.00 1.00 N ATOM 222 CA GLN A 15 2.576 7.691 -3.150 1.00 1.00 C ATOM 223 C GLN A 15 2.726 6.260 -3.670 1.00 1.00 C ATOM 224 O GLN A 15 3.835 5.731 -3.731 1.00 1.00 O ATOM 225 CB GLN A 15 2.906 8.710 -4.243 1.00 1.00 C ATOM 226 CG GLN A 15 1.747 9.687 -4.450 1.00 1.00 C ATOM 227 CD GLN A 15 0.559 8.994 -5.122 1.00 1.00 C ATOM 228 OE1 GLN A 15 0.642 7.865 -5.576 1.00 1.00 O ATOM 229 NE2 GLN A 15 -0.547 9.732 -5.159 1.00 1.00 N ATOM 0 H GLN A 15 4.363 8.208 -2.184 1.00 1.00 H new ATOM 0 HA GLN A 15 1.537 7.843 -2.859 1.00 1.00 H new ATOM 0 HB2 GLN A 15 3.807 9.261 -3.972 1.00 1.00 H new ATOM 0 HB3 GLN A 15 3.120 8.190 -5.177 1.00 1.00 H new ATOM 0 HG2 GLN A 15 1.437 10.098 -3.489 1.00 1.00 H new ATOM 0 HG3 GLN A 15 2.078 10.525 -5.063 1.00 1.00 H new ATOM 0 HE21 GLN A 15 -0.547 10.671 -4.760 1.00 1.00 H new ATOM 0 HE22 GLN A 15 -1.395 9.359 -5.587 1.00 1.00 H new ATOM 238 N LYS A 16 1.594 5.674 -4.031 1.00 1.00 N ATOM 239 CA LYS A 16 1.587 4.320 -4.559 1.00 1.00 C ATOM 240 C LYS A 16 2.227 4.316 -5.948 1.00 1.00 C ATOM 241 O LYS A 16 2.838 3.327 -6.351 1.00 1.00 O ATOM 242 CB LYS A 16 0.170 3.742 -4.532 1.00 1.00 C ATOM 243 CG LYS A 16 -0.287 3.478 -3.096 1.00 1.00 C ATOM 244 CD LYS A 16 -1.660 2.804 -3.073 1.00 1.00 C ATOM 245 CE LYS A 16 -2.113 2.531 -1.637 1.00 1.00 C ATOM 246 NZ LYS A 16 -3.447 1.890 -1.628 1.00 1.00 N ATOM 0 H LYS A 16 0.675 6.112 -3.968 1.00 1.00 H new ATOM 0 HA LYS A 16 2.187 3.662 -3.930 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -0.519 4.435 -5.015 1.00 1.00 H new ATOM 0 HB3 LYS A 16 0.141 2.814 -5.103 1.00 1.00 H new ATOM 0 HG2 LYS A 16 0.441 2.845 -2.589 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -0.330 4.418 -2.546 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -2.390 3.440 -3.574 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -1.619 1.868 -3.629 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -1.390 1.886 -1.137 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -2.148 3.465 -1.076 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -3.955 2.157 -0.760 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -3.989 2.206 -2.457 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -3.336 0.856 -1.660 1.00 1.00 H new HETATM 260 N NH2 A 17 2.065 5.432 -6.643 1.00 1.00 N TER 263 NH2 A 17