USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 117 hydrogens (0 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 180:sc= 0 USER MOD Set 1.2: A 14 HIS : no HD1:sc= -0.0557 X(o=-0.056,f=0) USER MOD Single : A 1 ASP N :NH3+ -143:sc= 1.25 (180deg=-0.605) USER MOD Single : A 6 HIS : no HD1:sc=-0.00208 X(o=-0.0021,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 15 GLN : amide:sc= 1.15 K(o=1.1,f=-0.023) USER MOD Single : A 16 LYS NZ :NH3+ 160:sc= 2.26 (180deg=1.47) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.127 4.799 -11.370 1.00 1.00 N ATOM 2 CA ASP A 1 -0.214 5.571 -10.142 1.00 1.00 C ATOM 3 C ASP A 1 -1.126 4.882 -9.125 1.00 1.00 C ATOM 4 O ASP A 1 -0.753 4.717 -7.964 1.00 1.00 O ATOM 5 CB ASP A 1 -0.830 6.916 -10.532 1.00 1.00 C ATOM 6 CG ASP A 1 -1.063 7.882 -9.369 1.00 1.00 C ATOM 7 OD1 ASP A 1 -2.119 7.738 -8.716 1.00 1.00 O ATOM 8 OD2 ASP A 1 -0.181 8.742 -9.159 1.00 1.00 O ATOM 0 H1 ASP A 1 0.839 4.859 -11.750 1.00 1.00 H new ATOM 0 H2 ASP A 1 -0.361 3.805 -11.172 1.00 1.00 H new ATOM 0 H3 ASP A 1 -0.797 5.180 -12.068 1.00 1.00 H new ATOM 0 HA ASP A 1 0.770 5.678 -9.686 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -0.179 7.399 -11.261 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -1.783 6.732 -11.028 1.00 1.00 H new ATOM 15 N ALA A 2 -2.303 4.499 -9.597 1.00 1.00 N ATOM 16 CA ALA A 2 -3.356 4.047 -8.704 1.00 1.00 C ATOM 17 C ALA A 2 -2.924 2.743 -8.031 1.00 1.00 C ATOM 18 O ALA A 2 -3.123 2.564 -6.831 1.00 1.00 O ATOM 19 CB ALA A 2 -4.661 3.894 -9.489 1.00 1.00 C ATOM 0 H ALA A 2 -2.551 4.492 -10.586 1.00 1.00 H new ATOM 0 HA ALA A 2 -3.533 4.781 -7.917 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -5.451 3.555 -8.819 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -4.940 4.855 -9.922 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -4.523 3.163 -10.286 1.00 1.00 H new ATOM 25 N GLU A 3 -2.341 1.865 -8.834 1.00 1.00 N ATOM 26 CA GLU A 3 -1.996 0.534 -8.364 1.00 1.00 C ATOM 27 C GLU A 3 -0.855 0.609 -7.348 1.00 1.00 C ATOM 28 O GLU A 3 -0.787 -0.201 -6.425 1.00 1.00 O ATOM 29 CB GLU A 3 -1.630 -0.383 -9.533 1.00 1.00 C ATOM 30 CG GLU A 3 -0.607 0.285 -10.454 1.00 1.00 C ATOM 31 CD GLU A 3 -1.300 1.148 -11.510 1.00 1.00 C ATOM 32 OE1 GLU A 3 -1.869 0.550 -12.448 1.00 1.00 O ATOM 33 OE2 GLU A 3 -1.244 2.388 -11.355 1.00 1.00 O ATOM 0 H GLU A 3 -2.099 2.049 -9.807 1.00 1.00 H new ATOM 0 HA GLU A 3 -2.869 0.107 -7.870 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -1.224 -1.320 -9.152 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -2.527 -0.632 -10.100 1.00 1.00 H new ATOM 0 HG2 GLU A 3 0.071 0.901 -9.864 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -0.001 -0.477 -10.943 1.00 1.00 H new ATOM 40 N PHE A 4 0.013 1.589 -7.552 1.00 1.00 N ATOM 41 CA PHE A 4 1.137 1.791 -6.654 1.00 1.00 C ATOM 42 C PHE A 4 0.664 2.279 -5.284 1.00 1.00 C ATOM 43 O PHE A 4 1.102 1.769 -4.254 1.00 1.00 O ATOM 44 CB PHE A 4 2.026 2.864 -7.286 1.00 1.00 C ATOM 45 CG PHE A 4 3.065 3.454 -6.329 1.00 1.00 C ATOM 46 CD1 PHE A 4 4.249 2.813 -6.132 1.00 1.00 C ATOM 47 CD2 PHE A 4 2.805 4.618 -5.676 1.00 1.00 C ATOM 48 CE1 PHE A 4 5.213 3.360 -5.245 1.00 1.00 C ATOM 49 CE2 PHE A 4 3.769 5.165 -4.789 1.00 1.00 C ATOM 50 CZ PHE A 4 4.953 4.525 -4.592 1.00 1.00 C ATOM 0 H PHE A 4 -0.039 2.252 -8.326 1.00 1.00 H new ATOM 0 HA PHE A 4 1.672 0.852 -6.510 1.00 1.00 H new ATOM 0 HB2 PHE A 4 2.541 2.435 -8.145 1.00 1.00 H new ATOM 0 HB3 PHE A 4 1.395 3.669 -7.662 1.00 1.00 H new ATOM 0 HD1 PHE A 4 4.455 1.888 -6.650 1.00 1.00 H new ATOM 0 HD2 PHE A 4 1.865 5.126 -5.832 1.00 1.00 H new ATOM 0 HE1 PHE A 4 6.153 2.851 -5.089 1.00 1.00 H new ATOM 0 HE2 PHE A 4 3.562 6.090 -4.270 1.00 1.00 H new ATOM 0 HZ PHE A 4 5.686 4.941 -3.917 1.00 1.00 H new ATOM 60 N ARG A 5 -0.225 3.262 -5.315 1.00 1.00 N ATOM 61 CA ARG A 5 -0.805 3.785 -4.091 1.00 1.00 C ATOM 62 C ARG A 5 -1.595 2.692 -3.368 1.00 1.00 C ATOM 63 O ARG A 5 -1.596 2.631 -2.140 1.00 1.00 O ATOM 64 CB ARG A 5 -1.733 4.966 -4.382 1.00 1.00 C ATOM 65 CG ARG A 5 -0.936 6.189 -4.842 1.00 1.00 C ATOM 66 CD ARG A 5 -1.863 7.373 -5.124 1.00 1.00 C ATOM 67 NE ARG A 5 -1.231 8.288 -6.101 1.00 1.00 N ATOM 68 CZ ARG A 5 -0.343 9.237 -5.776 1.00 1.00 C ATOM 69 NH1 ARG A 5 -0.089 9.504 -4.488 1.00 1.00 N ATOM 70 NH2 ARG A 5 0.292 9.918 -6.739 1.00 1.00 N ATOM 0 H ARG A 5 -0.557 3.709 -6.169 1.00 1.00 H new ATOM 0 HA ARG A 5 0.013 4.127 -3.457 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -2.453 4.686 -5.151 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -2.303 5.215 -3.487 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -0.211 6.464 -4.076 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -0.371 5.942 -5.741 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -2.816 7.015 -5.512 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -2.077 7.907 -4.198 1.00 1.00 H new ATOM 0 HE ARG A 5 -1.488 8.190 -7.083 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -0.572 8.985 -3.755 1.00 1.00 H new ATOM 0 HH12 ARG A 5 0.587 10.227 -4.241 1.00 1.00 H new ATOM 0 HH21 ARG A 5 0.099 9.714 -7.720 1.00 1.00 H new ATOM 0 HH22 ARG A 5 0.968 10.641 -6.492 1.00 1.00 H new ATOM 84 N HIS A 6 -2.248 1.855 -4.162 1.00 1.00 N ATOM 85 CA HIS A 6 -3.041 0.769 -3.613 1.00 1.00 C ATOM 86 C HIS A 6 -2.131 -0.201 -2.857 1.00 1.00 C ATOM 87 O HIS A 6 -2.375 -0.506 -1.690 1.00 1.00 O ATOM 88 CB HIS A 6 -3.856 0.082 -4.711 1.00 1.00 C ATOM 89 CG HIS A 6 -4.531 -1.194 -4.268 1.00 1.00 C ATOM 90 ND1 HIS A 6 -5.811 -1.222 -3.744 1.00 1.00 N ATOM 91 CD2 HIS A 6 -4.091 -2.485 -4.279 1.00 1.00 C ATOM 92 CE1 HIS A 6 -6.117 -2.478 -3.454 1.00 1.00 C ATOM 93 NE2 HIS A 6 -5.049 -3.259 -3.786 1.00 1.00 N ATOM 0 H HIS A 6 -2.244 1.908 -5.181 1.00 1.00 H new ATOM 0 HA HIS A 6 -3.763 1.167 -2.900 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -4.615 0.775 -5.074 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -3.199 -0.140 -5.552 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -3.126 -2.820 -4.630 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -7.048 -2.823 -3.029 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -4.996 -4.271 -3.674 1.00 1.00 H new ATOM 101 N ASP A 7 -1.100 -0.659 -3.552 1.00 1.00 N ATOM 102 CA ASP A 7 -0.213 -1.668 -2.999 1.00 1.00 C ATOM 103 C ASP A 7 0.519 -1.089 -1.786 1.00 1.00 C ATOM 104 O ASP A 7 0.696 -1.773 -0.779 1.00 1.00 O ATOM 105 CB ASP A 7 0.838 -2.100 -4.024 1.00 1.00 C ATOM 106 CG ASP A 7 0.355 -3.124 -5.053 1.00 1.00 C ATOM 107 OD1 ASP A 7 -0.780 -3.616 -4.874 1.00 1.00 O ATOM 108 OD2 ASP A 7 1.132 -3.390 -5.995 1.00 1.00 O ATOM 0 H ASP A 7 -0.859 -0.350 -4.494 1.00 1.00 H new ATOM 0 HA ASP A 7 -0.818 -2.530 -2.718 1.00 1.00 H new ATOM 0 HB2 ASP A 7 1.193 -1.215 -4.553 1.00 1.00 H new ATOM 0 HB3 ASP A 7 1.693 -2.518 -3.492 1.00 1.00 H new ATOM 113 N SER A 8 0.924 0.165 -1.923 1.00 1.00 N ATOM 114 CA SER A 8 1.627 0.845 -0.849 1.00 1.00 C ATOM 115 C SER A 8 0.724 0.953 0.381 1.00 1.00 C ATOM 116 O SER A 8 1.179 0.764 1.508 1.00 1.00 O ATOM 117 CB SER A 8 2.092 2.235 -1.289 1.00 1.00 C ATOM 118 OG SER A 8 2.922 2.855 -0.310 1.00 1.00 O ATOM 0 H SER A 8 0.779 0.728 -2.761 1.00 1.00 H new ATOM 0 HA SER A 8 2.510 0.259 -0.594 1.00 1.00 H new ATOM 0 HB2 SER A 8 2.638 2.154 -2.229 1.00 1.00 H new ATOM 0 HB3 SER A 8 1.223 2.865 -1.479 1.00 1.00 H new ATOM 0 HG SER A 8 3.199 3.739 -0.629 1.00 1.00 H new ATOM 124 N GLY A 9 -0.540 1.257 0.124 1.00 1.00 N ATOM 125 CA GLY A 9 -1.511 1.393 1.196 1.00 1.00 C ATOM 126 C GLY A 9 -1.725 0.059 1.914 1.00 1.00 C ATOM 127 O GLY A 9 -1.747 0.007 3.142 1.00 1.00 O ATOM 0 H GLY A 9 -0.914 1.413 -0.812 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -1.168 2.143 1.909 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -2.458 1.748 0.791 1.00 1.00 H new ATOM 131 N TYR A 10 -1.879 -0.988 1.116 1.00 1.00 N ATOM 132 CA TYR A 10 -2.110 -2.316 1.659 1.00 1.00 C ATOM 133 C TYR A 10 -0.919 -2.778 2.501 1.00 1.00 C ATOM 134 O TYR A 10 -1.098 -3.316 3.593 1.00 1.00 O ATOM 135 CB TYR A 10 -2.258 -3.245 0.453 1.00 1.00 C ATOM 136 CG TYR A 10 -2.175 -4.733 0.800 1.00 1.00 C ATOM 137 CD1 TYR A 10 -3.314 -5.421 1.165 1.00 1.00 C ATOM 138 CD2 TYR A 10 -0.960 -5.387 0.747 1.00 1.00 C ATOM 139 CE1 TYR A 10 -3.235 -6.822 1.492 1.00 1.00 C ATOM 140 CE2 TYR A 10 -0.882 -6.787 1.074 1.00 1.00 C ATOM 141 CZ TYR A 10 -2.023 -7.436 1.430 1.00 1.00 C ATOM 142 OH TYR A 10 -1.949 -8.758 1.739 1.00 1.00 O ATOM 0 H TYR A 10 -1.848 -0.943 0.097 1.00 1.00 H new ATOM 0 HA TYR A 10 -2.991 -2.321 2.300 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -3.215 -3.048 -0.029 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.480 -3.008 -0.273 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -4.264 -4.910 1.206 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -0.069 -4.849 0.460 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -4.119 -7.372 1.780 1.00 1.00 H new ATOM 0 HE2 TYR A 10 0.062 -7.310 1.037 1.00 1.00 H new ATOM 0 HH TYR A 10 -1.022 -9.063 1.651 1.00 1.00 H new ATOM 152 N GLU A 11 0.270 -2.552 1.962 1.00 1.00 N ATOM 153 CA GLU A 11 1.488 -2.979 2.630 1.00 1.00 C ATOM 154 C GLU A 11 1.626 -2.276 3.982 1.00 1.00 C ATOM 155 O GLU A 11 1.922 -2.915 4.990 1.00 1.00 O ATOM 156 CB GLU A 11 2.713 -2.723 1.751 1.00 1.00 C ATOM 157 CG GLU A 11 2.915 -3.859 0.747 1.00 1.00 C ATOM 158 CD GLU A 11 3.092 -5.200 1.463 1.00 1.00 C ATOM 159 OE1 GLU A 11 3.851 -5.216 2.456 1.00 1.00 O ATOM 160 OE2 GLU A 11 2.463 -6.177 1.003 1.00 1.00 O ATOM 0 H GLU A 11 0.416 -2.079 1.070 1.00 1.00 H new ATOM 0 HA GLU A 11 1.426 -4.053 2.806 1.00 1.00 H new ATOM 0 HB2 GLU A 11 2.592 -1.780 1.219 1.00 1.00 H new ATOM 0 HB3 GLU A 11 3.600 -2.624 2.377 1.00 1.00 H new ATOM 0 HG2 GLU A 11 2.058 -3.912 0.075 1.00 1.00 H new ATOM 0 HG3 GLU A 11 3.791 -3.653 0.131 1.00 1.00 H new ATOM 167 N VAL A 12 1.406 -0.970 3.959 1.00 1.00 N ATOM 168 CA VAL A 12 1.623 -0.153 5.141 1.00 1.00 C ATOM 169 C VAL A 12 0.568 -0.497 6.194 1.00 1.00 C ATOM 170 O VAL A 12 0.835 -0.425 7.392 1.00 1.00 O ATOM 171 CB VAL A 12 1.627 1.328 4.760 1.00 1.00 C ATOM 172 CG1 VAL A 12 1.451 2.213 5.996 1.00 1.00 C ATOM 173 CG2 VAL A 12 2.904 1.696 4.001 1.00 1.00 C ATOM 0 H VAL A 12 1.080 -0.457 3.140 1.00 1.00 H new ATOM 0 HA VAL A 12 2.599 -0.365 5.578 1.00 1.00 H new ATOM 0 HB VAL A 12 0.780 1.505 4.097 1.00 1.00 H new ATOM 0 HG11 VAL A 12 1.457 3.261 5.697 1.00 1.00 H new ATOM 0 HG12 VAL A 12 0.502 1.979 6.479 1.00 1.00 H new ATOM 0 HG13 VAL A 12 2.268 2.030 6.694 1.00 1.00 H new ATOM 0 HG21 VAL A 12 2.881 2.755 3.742 1.00 1.00 H new ATOM 0 HG22 VAL A 12 3.772 1.495 4.629 1.00 1.00 H new ATOM 0 HG23 VAL A 12 2.970 1.101 3.090 1.00 1.00 H new ATOM 183 N HIS A 13 -0.609 -0.863 5.708 1.00 1.00 N ATOM 184 CA HIS A 13 -1.702 -1.233 6.592 1.00 1.00 C ATOM 185 C HIS A 13 -1.283 -2.427 7.452 1.00 1.00 C ATOM 186 O HIS A 13 -1.701 -2.544 8.604 1.00 1.00 O ATOM 187 CB HIS A 13 -2.981 -1.496 5.795 1.00 1.00 C ATOM 188 CG HIS A 13 -4.191 -1.783 6.652 1.00 1.00 C ATOM 189 ND1 HIS A 13 -4.644 -0.909 7.625 1.00 1.00 N ATOM 190 CD2 HIS A 13 -5.036 -2.853 6.671 1.00 1.00 C ATOM 191 CE1 HIS A 13 -5.714 -1.441 8.198 1.00 1.00 C ATOM 192 NE2 HIS A 13 -5.955 -2.646 7.606 1.00 1.00 N ATOM 0 H HIS A 13 -0.830 -0.911 4.713 1.00 1.00 H new ATOM 0 HA HIS A 13 -1.927 -0.405 7.265 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -3.190 -0.630 5.167 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -2.813 -2.341 5.127 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -4.969 -3.722 6.033 1.00 1.00 H new ATOM 0 HE1 HIS A 13 -6.294 -0.998 8.994 1.00 1.00 H new ATOM 0 HE2 HIS A 13 -6.716 -3.283 7.843 1.00 1.00 H new ATOM 200 N HIS A 14 -0.464 -3.284 6.861 1.00 1.00 N ATOM 201 CA HIS A 14 0.017 -4.464 7.559 1.00 1.00 C ATOM 202 C HIS A 14 1.355 -4.152 8.232 1.00 1.00 C ATOM 203 O HIS A 14 1.431 -4.054 9.456 1.00 1.00 O ATOM 204 CB HIS A 14 0.095 -5.663 6.612 1.00 1.00 C ATOM 205 CG HIS A 14 -1.245 -6.111 6.077 1.00 1.00 C ATOM 206 ND1 HIS A 14 -1.373 -7.026 5.047 1.00 1.00 N ATOM 207 CD2 HIS A 14 -2.512 -5.761 6.441 1.00 1.00 C ATOM 208 CE1 HIS A 14 -2.663 -7.211 4.810 1.00 1.00 C ATOM 209 NE2 HIS A 14 -3.367 -6.426 5.674 1.00 1.00 N ATOM 0 H HIS A 14 -0.121 -3.185 5.906 1.00 1.00 H new ATOM 0 HA HIS A 14 -0.689 -4.740 8.342 1.00 1.00 H new ATOM 0 HB2 HIS A 14 0.743 -5.409 5.773 1.00 1.00 H new ATOM 0 HB3 HIS A 14 0.563 -6.497 7.135 1.00 1.00 H new ATOM 0 HD2 HIS A 14 -2.775 -5.062 7.221 1.00 1.00 H new ATOM 0 HE1 HIS A 14 -3.083 -7.868 4.063 1.00 1.00 H new ATOM 0 HE2 HIS A 14 -4.384 -6.360 5.723 1.00 1.00 H new ATOM 217 N GLN A 15 2.378 -4.005 7.402 1.00 1.00 N ATOM 218 CA GLN A 15 3.742 -3.948 7.899 1.00 1.00 C ATOM 219 C GLN A 15 4.075 -2.532 8.375 1.00 1.00 C ATOM 220 O GLN A 15 3.978 -1.576 7.606 1.00 1.00 O ATOM 221 CB GLN A 15 4.734 -4.415 6.832 1.00 1.00 C ATOM 222 CG GLN A 15 4.344 -5.789 6.284 1.00 1.00 C ATOM 223 CD GLN A 15 5.539 -6.473 5.617 1.00 1.00 C ATOM 224 OE1 GLN A 15 6.412 -7.026 6.266 1.00 1.00 O ATOM 225 NE2 GLN A 15 5.529 -6.406 4.289 1.00 1.00 N ATOM 0 H GLN A 15 2.289 -3.924 6.389 1.00 1.00 H new ATOM 0 HA GLN A 15 3.827 -4.625 8.749 1.00 1.00 H new ATOM 0 HB2 GLN A 15 4.766 -3.691 6.018 1.00 1.00 H new ATOM 0 HB3 GLN A 15 5.736 -4.460 7.258 1.00 1.00 H new ATOM 0 HG2 GLN A 15 3.968 -6.414 7.094 1.00 1.00 H new ATOM 0 HG3 GLN A 15 3.534 -5.680 5.563 1.00 1.00 H new ATOM 0 HE21 GLN A 15 4.767 -5.927 3.808 1.00 1.00 H new ATOM 0 HE22 GLN A 15 6.283 -6.833 3.751 1.00 1.00 H new ATOM 234 N LYS A 16 4.460 -2.442 9.639 1.00 1.00 N ATOM 235 CA LYS A 16 4.832 -1.163 10.219 1.00 1.00 C ATOM 236 C LYS A 16 5.739 -1.401 11.428 1.00 1.00 C ATOM 237 O LYS A 16 5.663 -2.517 11.985 1.00 1.00 O ATOM 238 CB LYS A 16 3.584 -0.338 10.540 1.00 1.00 C ATOM 239 CG LYS A 16 2.755 -1.002 11.641 1.00 1.00 C ATOM 240 CD LYS A 16 1.424 -0.274 11.840 1.00 1.00 C ATOM 241 CE LYS A 16 0.479 -0.529 10.664 1.00 1.00 C ATOM 242 NZ LYS A 16 0.044 -1.944 10.646 1.00 1.00 N ATOM 243 OXT LYS A 16 6.489 -0.460 11.768 1.00 1.00 O ATOM 0 H LYS A 16 4.522 -3.234 10.278 1.00 1.00 H new ATOM 0 HA LYS A 16 5.403 -0.571 9.503 1.00 1.00 H new ATOM 0 HB2 LYS A 16 3.877 0.664 10.855 1.00 1.00 H new ATOM 0 HB3 LYS A 16 2.977 -0.225 9.641 1.00 1.00 H new ATOM 0 HG2 LYS A 16 2.568 -2.044 11.382 1.00 1.00 H new ATOM 0 HG3 LYS A 16 3.317 -1.001 12.575 1.00 1.00 H new ATOM 0 HD2 LYS A 16 0.957 -0.609 12.766 1.00 1.00 H new ATOM 0 HD3 LYS A 16 1.602 0.796 11.942 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -0.390 0.124 10.740 1.00 1.00 H new ATOM 0 HE3 LYS A 16 0.980 -0.284 9.727 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -0.826 -2.032 10.084 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 0.791 -2.531 10.223 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -0.138 -2.264 11.619 1.00 1.00 H new TER 257 LYS A 16