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 13 HIS : no HD1:sc= 0 K(o=-0.074,f=-1.4) USER MOD Set 1.2: A 14 HIS : no HD1:sc= -0.0744 X(o=-0.074,f=0.25) USER MOD Single : A 1 ASP N :NH3+ -109:sc= 0.0994 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.618 K(o=0.62,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 161:sc= 1.09 (180deg=0.774) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.891 6.624 -9.534 1.00 1.00 N ATOM 2 CA ASP A 1 -0.012 5.681 -10.171 1.00 1.00 C ATOM 3 C ASP A 1 -1.056 5.165 -9.178 1.00 1.00 C ATOM 4 O ASP A 1 -0.937 5.388 -7.975 1.00 1.00 O ATOM 5 CB ASP A 1 0.858 4.510 -10.633 1.00 1.00 C ATOM 6 CG ASP A 1 0.102 3.380 -11.333 1.00 1.00 C ATOM 7 OD1 ASP A 1 -0.732 3.709 -12.204 1.00 1.00 O ATOM 8 OD2 ASP A 1 0.375 2.211 -10.982 1.00 1.00 O ATOM 0 H1 ASP A 1 0.699 7.583 -9.889 1.00 1.00 H new ATOM 0 H2 ASP A 1 0.747 6.601 -8.504 1.00 1.00 H new ATOM 0 H3 ASP A 1 1.874 6.365 -9.752 1.00 1.00 H new ATOM 0 HA ASP A 1 -0.545 6.156 -10.995 1.00 1.00 H new ATOM 0 HB2 ASP A 1 1.622 4.890 -11.311 1.00 1.00 H new ATOM 0 HB3 ASP A 1 1.376 4.098 -9.767 1.00 1.00 H new ATOM 15 N ALA A 2 -2.055 4.484 -9.720 1.00 1.00 N ATOM 16 CA ALA A 2 -3.149 3.984 -8.904 1.00 1.00 C ATOM 17 C ALA A 2 -2.700 2.715 -8.178 1.00 1.00 C ATOM 18 O ALA A 2 -2.910 2.577 -6.974 1.00 1.00 O ATOM 19 CB ALA A 2 -4.377 3.748 -9.786 1.00 1.00 C ATOM 0 H ALA A 2 -2.130 4.267 -10.714 1.00 1.00 H new ATOM 0 HA ALA A 2 -3.428 4.716 -8.146 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -5.198 3.373 -9.174 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -4.673 4.686 -10.255 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -4.136 3.017 -10.557 1.00 1.00 H new ATOM 25 N GLU A 3 -2.090 1.820 -8.940 1.00 1.00 N ATOM 26 CA GLU A 3 -1.719 0.517 -8.414 1.00 1.00 C ATOM 27 C GLU A 3 -0.636 0.665 -7.344 1.00 1.00 C ATOM 28 O GLU A 3 -0.654 -0.040 -6.336 1.00 1.00 O ATOM 29 CB GLU A 3 -1.258 -0.416 -9.536 1.00 1.00 C ATOM 30 CG GLU A 3 -1.233 -1.871 -9.063 1.00 1.00 C ATOM 31 CD GLU A 3 -0.891 -2.817 -10.217 1.00 1.00 C ATOM 32 OE1 GLU A 3 -1.822 -3.128 -10.990 1.00 1.00 O ATOM 33 OE2 GLU A 3 0.293 -3.207 -10.299 1.00 1.00 O ATOM 0 H GLU A 3 -1.843 1.971 -9.918 1.00 1.00 H new ATOM 0 HA GLU A 3 -2.599 0.069 -7.952 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -1.926 -0.319 -10.392 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -0.264 -0.122 -9.873 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -0.499 -1.985 -8.265 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -2.203 -2.138 -8.645 1.00 1.00 H new ATOM 40 N PHE A 4 0.281 1.586 -7.599 1.00 1.00 N ATOM 41 CA PHE A 4 1.334 1.880 -6.641 1.00 1.00 C ATOM 42 C PHE A 4 0.746 2.282 -5.287 1.00 1.00 C ATOM 43 O PHE A 4 1.167 1.776 -4.248 1.00 1.00 O ATOM 44 CB PHE A 4 2.137 3.054 -7.205 1.00 1.00 C ATOM 45 CG PHE A 4 3.141 3.651 -6.218 1.00 1.00 C ATOM 46 CD1 PHE A 4 4.349 3.054 -6.032 1.00 1.00 C ATOM 47 CD2 PHE A 4 2.827 4.779 -5.526 1.00 1.00 C ATOM 48 CE1 PHE A 4 5.282 3.609 -5.116 1.00 1.00 C ATOM 49 CE2 PHE A 4 3.759 5.334 -4.610 1.00 1.00 C ATOM 50 CZ PHE A 4 4.967 4.737 -4.424 1.00 1.00 C ATOM 0 H PHE A 4 0.317 2.139 -8.455 1.00 1.00 H new ATOM 0 HA PHE A 4 1.956 0.998 -6.489 1.00 1.00 H new ATOM 0 HB2 PHE A 4 2.671 2.721 -8.095 1.00 1.00 H new ATOM 0 HB3 PHE A 4 1.446 3.835 -7.522 1.00 1.00 H new ATOM 0 HD1 PHE A 4 4.599 2.158 -6.581 1.00 1.00 H new ATOM 0 HD2 PHE A 4 1.868 5.253 -5.673 1.00 1.00 H new ATOM 0 HE1 PHE A 4 6.241 3.135 -4.969 1.00 1.00 H new ATOM 0 HE2 PHE A 4 3.509 6.230 -4.061 1.00 1.00 H new ATOM 0 HZ PHE A 4 5.676 5.159 -3.727 1.00 1.00 H new ATOM 60 N ARG A 5 -0.219 3.190 -5.343 1.00 1.00 N ATOM 61 CA ARG A 5 -0.828 3.709 -4.131 1.00 1.00 C ATOM 62 C ARG A 5 -1.614 2.607 -3.418 1.00 1.00 C ATOM 63 O ARG A 5 -1.611 2.533 -2.190 1.00 1.00 O ATOM 64 CB ARG A 5 -1.768 4.876 -4.443 1.00 1.00 C ATOM 65 CG ARG A 5 -0.980 6.164 -4.690 1.00 1.00 C ATOM 66 CD ARG A 5 -1.918 7.325 -5.025 1.00 1.00 C ATOM 67 NE ARG A 5 -2.484 7.143 -6.381 1.00 1.00 N ATOM 68 CZ ARG A 5 -3.458 7.905 -6.896 1.00 1.00 C ATOM 69 NH1 ARG A 5 -3.940 8.941 -6.196 1.00 1.00 N ATOM 70 NH2 ARG A 5 -3.951 7.630 -8.112 1.00 1.00 N ATOM 0 H ARG A 5 -0.593 3.579 -6.209 1.00 1.00 H new ATOM 0 HA ARG A 5 -0.027 4.066 -3.484 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -2.369 4.639 -5.321 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -2.460 5.022 -3.613 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -0.392 6.410 -3.806 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -0.276 6.013 -5.508 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -2.722 7.378 -4.291 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -1.375 8.269 -4.972 1.00 1.00 H new ATOM 0 HE ARG A 5 -2.109 6.391 -6.959 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -3.565 9.150 -5.271 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -4.682 9.521 -6.589 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -3.584 6.841 -8.644 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -4.693 8.210 -8.505 1.00 1.00 H new ATOM 84 N HIS A 6 -2.269 1.779 -4.218 1.00 1.00 N ATOM 85 CA HIS A 6 -3.052 0.680 -3.679 1.00 1.00 C ATOM 86 C HIS A 6 -2.135 -0.281 -2.921 1.00 1.00 C ATOM 87 O HIS A 6 -2.398 -0.616 -1.767 1.00 1.00 O ATOM 88 CB HIS A 6 -3.852 -0.012 -4.785 1.00 1.00 C ATOM 89 CG HIS A 6 -4.550 -1.274 -4.340 1.00 1.00 C ATOM 90 ND1 HIS A 6 -5.826 -1.277 -3.804 1.00 1.00 N ATOM 91 CD2 HIS A 6 -4.138 -2.575 -4.359 1.00 1.00 C ATOM 92 CE1 HIS A 6 -6.156 -2.527 -3.515 1.00 1.00 C ATOM 93 NE2 HIS A 6 -5.109 -3.330 -3.859 1.00 1.00 N ATOM 0 H HIS A 6 -2.274 1.847 -5.236 1.00 1.00 H new ATOM 0 HA HIS A 6 -3.783 1.065 -2.969 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -4.595 0.685 -5.172 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -3.180 -0.252 -5.609 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -3.184 -2.930 -4.720 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -7.090 -2.853 -3.083 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -5.077 -4.344 -3.750 1.00 1.00 H new ATOM 101 N ASP A 7 -1.076 -0.698 -3.600 1.00 1.00 N ATOM 102 CA ASP A 7 -0.183 -1.703 -3.051 1.00 1.00 C ATOM 103 C ASP A 7 0.529 -1.131 -1.823 1.00 1.00 C ATOM 104 O ASP A 7 0.646 -1.804 -0.800 1.00 1.00 O ATOM 105 CB ASP A 7 0.884 -2.108 -4.070 1.00 1.00 C ATOM 106 CG ASP A 7 1.853 -3.193 -3.596 1.00 1.00 C ATOM 107 OD1 ASP A 7 1.369 -4.321 -3.357 1.00 1.00 O ATOM 108 OD2 ASP A 7 3.055 -2.870 -3.483 1.00 1.00 O ATOM 0 H ASP A 7 -0.817 -0.357 -4.526 1.00 1.00 H new ATOM 0 HA ASP A 7 -0.780 -2.576 -2.788 1.00 1.00 H new ATOM 0 HB2 ASP A 7 0.387 -2.457 -4.975 1.00 1.00 H new ATOM 0 HB3 ASP A 7 1.459 -1.223 -4.343 1.00 1.00 H new ATOM 113 N SER A 8 0.986 0.104 -1.966 1.00 1.00 N ATOM 114 CA SER A 8 1.667 0.781 -0.875 1.00 1.00 C ATOM 115 C SER A 8 0.754 0.847 0.351 1.00 1.00 C ATOM 116 O SER A 8 1.175 0.521 1.460 1.00 1.00 O ATOM 117 CB SER A 8 2.104 2.188 -1.288 1.00 1.00 C ATOM 118 OG SER A 8 2.854 2.835 -0.264 1.00 1.00 O ATOM 0 H SER A 8 0.898 0.654 -2.821 1.00 1.00 H new ATOM 0 HA SER A 8 2.561 0.211 -0.623 1.00 1.00 H new ATOM 0 HB2 SER A 8 2.705 2.129 -2.196 1.00 1.00 H new ATOM 0 HB3 SER A 8 1.224 2.786 -1.526 1.00 1.00 H new ATOM 0 HG SER A 8 3.116 3.730 -0.566 1.00 1.00 H new ATOM 124 N GLY A 9 -0.478 1.270 0.110 1.00 1.00 N ATOM 125 CA GLY A 9 -1.443 1.415 1.186 1.00 1.00 C ATOM 126 C GLY A 9 -1.683 0.079 1.891 1.00 1.00 C ATOM 127 O GLY A 9 -1.673 0.010 3.119 1.00 1.00 O ATOM 0 H GLY A 9 -0.830 1.517 -0.815 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -1.083 2.150 1.906 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -2.384 1.794 0.787 1.00 1.00 H new ATOM 131 N TYR A 10 -1.893 -0.951 1.084 1.00 1.00 N ATOM 132 CA TYR A 10 -2.122 -2.284 1.615 1.00 1.00 C ATOM 133 C TYR A 10 -0.939 -2.745 2.468 1.00 1.00 C ATOM 134 O TYR A 10 -1.127 -3.279 3.560 1.00 1.00 O ATOM 135 CB TYR A 10 -2.250 -3.205 0.400 1.00 1.00 C ATOM 136 CG TYR A 10 -2.756 -4.610 0.735 1.00 1.00 C ATOM 137 CD1 TYR A 10 -1.870 -5.580 1.158 1.00 1.00 C ATOM 138 CD2 TYR A 10 -4.098 -4.907 0.614 1.00 1.00 C ATOM 139 CE1 TYR A 10 -2.346 -6.902 1.473 1.00 1.00 C ATOM 140 CE2 TYR A 10 -4.574 -6.229 0.930 1.00 1.00 C ATOM 141 CZ TYR A 10 -3.674 -7.161 1.343 1.00 1.00 C ATOM 142 OH TYR A 10 -4.124 -8.410 1.641 1.00 1.00 O ATOM 0 H TYR A 10 -1.909 -0.889 0.066 1.00 1.00 H new ATOM 0 HA TYR A 10 -3.011 -2.299 2.246 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -2.929 -2.748 -0.320 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.278 -3.286 -0.086 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -0.820 -5.347 1.253 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -4.791 -4.148 0.282 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -1.663 -7.670 1.805 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -5.622 -6.475 0.841 1.00 1.00 H new ATOM 0 HH TYR A 10 -5.093 -8.450 1.503 1.00 1.00 H new ATOM 152 N GLU A 11 0.255 -2.521 1.937 1.00 1.00 N ATOM 153 CA GLU A 11 1.466 -2.966 2.605 1.00 1.00 C ATOM 154 C GLU A 11 1.622 -2.253 3.950 1.00 1.00 C ATOM 155 O GLU A 11 1.963 -2.878 4.952 1.00 1.00 O ATOM 156 CB GLU A 11 2.694 -2.743 1.720 1.00 1.00 C ATOM 157 CG GLU A 11 2.924 -3.936 0.792 1.00 1.00 C ATOM 158 CD GLU A 11 3.646 -5.070 1.524 1.00 1.00 C ATOM 159 OE1 GLU A 11 3.022 -5.635 2.448 1.00 1.00 O ATOM 160 OE2 GLU A 11 4.804 -5.345 1.144 1.00 1.00 O ATOM 0 H GLU A 11 0.409 -2.037 1.052 1.00 1.00 H new ATOM 0 HA GLU A 11 1.383 -4.037 2.791 1.00 1.00 H new ATOM 0 HB2 GLU A 11 2.561 -1.838 1.128 1.00 1.00 H new ATOM 0 HB3 GLU A 11 3.574 -2.589 2.345 1.00 1.00 H new ATOM 0 HG2 GLU A 11 1.968 -4.295 0.412 1.00 1.00 H new ATOM 0 HG3 GLU A 11 3.513 -3.622 -0.070 1.00 1.00 H new ATOM 167 N VAL A 12 1.365 -0.953 3.928 1.00 1.00 N ATOM 168 CA VAL A 12 1.569 -0.130 5.108 1.00 1.00 C ATOM 169 C VAL A 12 0.509 -0.477 6.155 1.00 1.00 C ATOM 170 O VAL A 12 0.733 -0.303 7.352 1.00 1.00 O ATOM 171 CB VAL A 12 1.564 1.351 4.720 1.00 1.00 C ATOM 172 CG1 VAL A 12 1.405 2.240 5.955 1.00 1.00 C ATOM 173 CG2 VAL A 12 2.827 1.717 3.939 1.00 1.00 C ATOM 0 H VAL A 12 1.017 -0.450 3.112 1.00 1.00 H new ATOM 0 HA VAL A 12 2.544 -0.333 5.552 1.00 1.00 H new ATOM 0 HB VAL A 12 0.707 1.525 4.070 1.00 1.00 H new ATOM 0 HG11 VAL A 12 1.405 3.287 5.652 1.00 1.00 H new ATOM 0 HG12 VAL A 12 0.464 2.006 6.453 1.00 1.00 H new ATOM 0 HG13 VAL A 12 2.233 2.061 6.641 1.00 1.00 H new ATOM 0 HG21 VAL A 12 2.798 2.774 3.676 1.00 1.00 H new ATOM 0 HG22 VAL A 12 3.705 1.520 4.554 1.00 1.00 H new ATOM 0 HG23 VAL A 12 2.879 1.118 3.030 1.00 1.00 H new ATOM 183 N HIS A 13 -0.624 -0.961 5.667 1.00 1.00 N ATOM 184 CA HIS A 13 -1.716 -1.342 6.546 1.00 1.00 C ATOM 185 C HIS A 13 -1.239 -2.422 7.518 1.00 1.00 C ATOM 186 O HIS A 13 -1.625 -2.425 8.686 1.00 1.00 O ATOM 187 CB HIS A 13 -2.941 -1.771 5.736 1.00 1.00 C ATOM 188 CG HIS A 13 -4.226 -1.791 6.530 1.00 1.00 C ATOM 189 ND1 HIS A 13 -4.699 -2.928 7.162 1.00 1.00 N ATOM 190 CD2 HIS A 13 -5.129 -0.803 6.789 1.00 1.00 C ATOM 191 CE1 HIS A 13 -5.837 -2.626 7.769 1.00 1.00 C ATOM 192 NE2 HIS A 13 -6.102 -1.309 7.536 1.00 1.00 N ATOM 0 H HIS A 13 -0.809 -1.098 4.673 1.00 1.00 H new ATOM 0 HA HIS A 13 -2.028 -0.482 7.138 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -3.059 -1.094 4.890 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -2.763 -2.765 5.327 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -5.064 0.218 6.445 1.00 1.00 H new ATOM 0 HE1 HIS A 13 -6.448 -3.304 8.347 1.00 1.00 H new ATOM 0 HE2 HIS A 13 -6.915 -0.797 7.879 1.00 1.00 H new ATOM 200 N HIS A 14 -0.407 -3.314 7.001 1.00 1.00 N ATOM 201 CA HIS A 14 0.005 -4.482 7.760 1.00 1.00 C ATOM 202 C HIS A 14 1.405 -4.253 8.334 1.00 1.00 C ATOM 203 O HIS A 14 1.600 -4.312 9.547 1.00 1.00 O ATOM 204 CB HIS A 14 -0.084 -5.747 6.904 1.00 1.00 C ATOM 205 CG HIS A 14 -1.438 -5.965 6.271 1.00 1.00 C ATOM 206 ND1 HIS A 14 -1.628 -6.782 5.170 1.00 1.00 N ATOM 207 CD2 HIS A 14 -2.665 -5.466 6.596 1.00 1.00 C ATOM 208 CE1 HIS A 14 -2.914 -6.767 4.854 1.00 1.00 C ATOM 209 NE2 HIS A 14 -3.555 -5.950 5.739 1.00 1.00 N ATOM 0 H HIS A 14 -0.007 -3.251 6.065 1.00 1.00 H new ATOM 0 HA HIS A 14 -0.675 -4.633 8.599 1.00 1.00 H new ATOM 0 HB2 HIS A 14 0.669 -5.695 6.118 1.00 1.00 H new ATOM 0 HB3 HIS A 14 0.160 -6.610 7.523 1.00 1.00 H new ATOM 0 HD2 HIS A 14 -2.876 -4.791 7.412 1.00 1.00 H new ATOM 0 HE1 HIS A 14 -3.374 -7.306 4.039 1.00 1.00 H new ATOM 0 HE2 HIS A 14 -4.554 -5.745 5.741 1.00 1.00 H new ATOM 217 N GLN A 15 2.344 -3.995 7.435 1.00 1.00 N ATOM 218 CA GLN A 15 3.743 -3.913 7.816 1.00 1.00 C ATOM 219 C GLN A 15 4.068 -2.515 8.345 1.00 1.00 C ATOM 220 O GLN A 15 3.681 -1.515 7.744 1.00 1.00 O ATOM 221 CB GLN A 15 4.654 -4.282 6.643 1.00 1.00 C ATOM 222 CG GLN A 15 4.313 -5.670 6.099 1.00 1.00 C ATOM 223 CD GLN A 15 5.483 -6.249 5.301 1.00 1.00 C ATOM 224 OE1 GLN A 15 6.522 -6.597 5.838 1.00 1.00 O ATOM 225 NE2 GLN A 15 5.257 -6.334 3.993 1.00 1.00 N ATOM 0 H GLN A 15 2.163 -3.840 6.443 1.00 1.00 H new ATOM 0 HA GLN A 15 3.925 -4.633 8.614 1.00 1.00 H new ATOM 0 HB2 GLN A 15 4.550 -3.541 5.850 1.00 1.00 H new ATOM 0 HB3 GLN A 15 5.695 -4.260 6.965 1.00 1.00 H new ATOM 0 HG2 GLN A 15 4.066 -6.337 6.925 1.00 1.00 H new ATOM 0 HG3 GLN A 15 3.430 -5.608 5.463 1.00 1.00 H new ATOM 0 HE21 GLN A 15 4.364 -6.025 3.609 1.00 1.00 H new ATOM 0 HE22 GLN A 15 5.976 -6.709 3.374 1.00 1.00 H new ATOM 234 N LYS A 16 4.777 -2.490 9.464 1.00 1.00 N ATOM 235 CA LYS A 16 5.077 -1.236 10.133 1.00 1.00 C ATOM 236 C LYS A 16 6.516 -1.269 10.650 1.00 1.00 C ATOM 237 O LYS A 16 6.937 -2.362 11.086 1.00 1.00 O ATOM 238 CB LYS A 16 4.039 -0.947 11.220 1.00 1.00 C ATOM 239 CG LYS A 16 2.625 -0.929 10.638 1.00 1.00 C ATOM 240 CD LYS A 16 1.596 -0.560 11.708 1.00 1.00 C ATOM 241 CE LYS A 16 0.198 -1.044 11.315 1.00 1.00 C ATOM 242 NZ LYS A 16 -0.217 -0.439 10.030 1.00 1.00 N ATOM 243 OXT LYS A 16 7.163 -0.201 10.596 1.00 1.00 O ATOM 0 H LYS A 16 5.153 -3.319 9.924 1.00 1.00 H new ATOM 0 HA LYS A 16 5.010 -0.405 9.431 1.00 1.00 H new ATOM 0 HB2 LYS A 16 4.105 -1.704 12.001 1.00 1.00 H new ATOM 0 HB3 LYS A 16 4.255 0.013 11.688 1.00 1.00 H new ATOM 0 HG2 LYS A 16 2.575 -0.213 9.818 1.00 1.00 H new ATOM 0 HG3 LYS A 16 2.387 -1.908 10.222 1.00 1.00 H new ATOM 0 HD2 LYS A 16 1.883 -1.003 12.662 1.00 1.00 H new ATOM 0 HD3 LYS A 16 1.584 0.521 11.849 1.00 1.00 H new ATOM 0 HE2 LYS A 16 0.193 -2.131 11.231 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -0.517 -0.782 12.095 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -0.992 -0.997 9.618 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -0.541 0.535 10.194 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 0.590 -0.429 9.374 1.00 1.00 H new TER 257 LYS A 16