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 -160:sc= 1.21 USER MOD Set 1.2: A 14 HIS : no HD1:sc= 0 X(o=1.2,f=1.2) USER MOD Set 2.1: A 6 HIS : no HD1:sc= 1.26 K(o=2.5,f=-5.8!) USER MOD Set 2.2: A 8 SER OG : rot -93:sc= 1.26 USER MOD Single : A 13 HIS : no HD1:sc= -0.994 K(o=-0.99,f=-2.2) USER MOD Single : A 15 GLN : amide:sc= 0.422 K(o=0.42,f=-0.23) USER MOD Single : A 16 LYS NZ :NH3+ -141:sc= 0.972 (180deg=-0.0596!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 11.346 -11.519 0.228 1.00 1.00 C HETATM 2 O ACE A 0 12.108 -11.349 1.178 1.00 1.00 O HETATM 3 CH3 ACE A 0 11.498 -12.706 -0.660 1.00 1.00 C HETATM 0 H1 ACE A 0 10.584 -13.300 -0.633 1.00 1.00 H new HETATM 0 H2 ACE A 0 11.685 -12.375 -1.681 1.00 1.00 H new HETATM 0 H3 ACE A 0 12.336 -13.313 -0.316 1.00 1.00 H new ATOM 7 N ASP A 1 10.354 -10.701 -0.094 1.00 1.00 N ATOM 8 CA ASP A 1 10.085 -9.507 0.688 1.00 1.00 C ATOM 9 C ASP A 1 9.242 -9.837 1.921 1.00 1.00 C ATOM 10 O ASP A 1 8.809 -10.975 2.095 1.00 1.00 O ATOM 11 CB ASP A 1 9.286 -8.576 -0.226 1.00 1.00 C ATOM 12 CG ASP A 1 9.813 -8.466 -1.658 1.00 1.00 C ATOM 13 OD1 ASP A 1 10.661 -7.575 -1.884 1.00 1.00 O ATOM 14 OD2 ASP A 1 9.358 -9.276 -2.494 1.00 1.00 O ATOM 0 H ASP A 1 9.727 -10.842 -0.886 1.00 1.00 H new ATOM 0 HA ASP A 1 11.016 -9.057 1.034 1.00 1.00 H new ATOM 0 HB2 ASP A 1 8.254 -8.924 -0.261 1.00 1.00 H new ATOM 0 HB3 ASP A 1 9.272 -7.580 0.217 1.00 1.00 H new ATOM 19 N ALA A 2 9.036 -8.821 2.746 1.00 1.00 N ATOM 20 CA ALA A 2 8.219 -8.979 3.938 1.00 1.00 C ATOM 21 C ALA A 2 6.751 -9.120 3.529 1.00 1.00 C ATOM 22 O ALA A 2 6.273 -8.396 2.657 1.00 1.00 O ATOM 23 CB ALA A 2 8.451 -7.794 4.877 1.00 1.00 C ATOM 0 H ALA A 2 9.420 -7.886 2.613 1.00 1.00 H new ATOM 0 HA ALA A 2 8.499 -9.883 4.479 1.00 1.00 H new ATOM 0 HB1 ALA A 2 7.838 -7.913 5.771 1.00 1.00 H new ATOM 0 HB2 ALA A 2 9.503 -7.755 5.161 1.00 1.00 H new ATOM 0 HB3 ALA A 2 8.177 -6.869 4.370 1.00 1.00 H new ATOM 29 N GLU A 3 6.076 -10.057 4.179 1.00 1.00 N ATOM 30 CA GLU A 3 4.677 -10.314 3.882 1.00 1.00 C ATOM 31 C GLU A 3 3.788 -9.288 4.588 1.00 1.00 C ATOM 32 O GLU A 3 3.007 -9.641 5.470 1.00 1.00 O ATOM 33 CB GLU A 3 4.286 -11.740 4.275 1.00 1.00 C ATOM 34 CG GLU A 3 5.085 -12.768 3.471 1.00 1.00 C ATOM 35 CD GLU A 3 4.630 -14.192 3.797 1.00 1.00 C ATOM 36 OE1 GLU A 3 3.664 -14.643 3.143 1.00 1.00 O ATOM 37 OE2 GLU A 3 5.258 -14.798 4.692 1.00 1.00 O ATOM 0 H GLU A 3 6.472 -10.647 4.910 1.00 1.00 H new ATOM 0 HA GLU A 3 4.530 -10.215 2.806 1.00 1.00 H new ATOM 0 HB2 GLU A 3 4.463 -11.889 5.340 1.00 1.00 H new ATOM 0 HB3 GLU A 3 3.220 -11.889 4.105 1.00 1.00 H new ATOM 0 HG2 GLU A 3 4.961 -12.578 2.405 1.00 1.00 H new ATOM 0 HG3 GLU A 3 6.147 -12.662 3.692 1.00 1.00 H new ATOM 44 N PHE A 4 3.937 -8.038 4.173 1.00 1.00 N ATOM 45 CA PHE A 4 3.151 -6.960 4.748 1.00 1.00 C ATOM 46 C PHE A 4 2.782 -5.924 3.685 1.00 1.00 C ATOM 47 O PHE A 4 2.543 -4.760 4.004 1.00 1.00 O ATOM 48 CB PHE A 4 4.021 -6.291 5.814 1.00 1.00 C ATOM 49 CG PHE A 4 3.236 -5.439 6.813 1.00 1.00 C ATOM 50 CD1 PHE A 4 2.198 -5.983 7.503 1.00 1.00 C ATOM 51 CD2 PHE A 4 3.576 -4.137 7.011 1.00 1.00 C ATOM 52 CE1 PHE A 4 1.469 -5.192 8.430 1.00 1.00 C ATOM 53 CE2 PHE A 4 2.847 -3.346 7.938 1.00 1.00 C ATOM 54 CZ PHE A 4 1.809 -3.890 8.628 1.00 1.00 C ATOM 0 H PHE A 4 4.590 -7.748 3.445 1.00 1.00 H new ATOM 0 HA PHE A 4 2.226 -7.357 5.168 1.00 1.00 H new ATOM 0 HB2 PHE A 4 4.567 -7.061 6.359 1.00 1.00 H new ATOM 0 HB3 PHE A 4 4.763 -5.663 5.321 1.00 1.00 H new ATOM 0 HD1 PHE A 4 1.928 -7.017 7.346 1.00 1.00 H new ATOM 0 HD2 PHE A 4 4.400 -3.705 6.463 1.00 1.00 H new ATOM 0 HE1 PHE A 4 0.645 -5.624 8.978 1.00 1.00 H new ATOM 0 HE2 PHE A 4 3.117 -2.312 8.095 1.00 1.00 H new ATOM 0 HZ PHE A 4 1.255 -3.288 9.333 1.00 1.00 H new ATOM 64 N ARG A 5 2.746 -6.384 2.443 1.00 1.00 N ATOM 65 CA ARG A 5 2.400 -5.514 1.332 1.00 1.00 C ATOM 66 C ARG A 5 0.881 -5.367 1.225 1.00 1.00 C ATOM 67 O ARG A 5 0.234 -6.096 0.476 1.00 1.00 O ATOM 68 CB ARG A 5 2.946 -6.062 0.012 1.00 1.00 C ATOM 69 CG ARG A 5 4.410 -5.665 -0.183 1.00 1.00 C ATOM 70 CD ARG A 5 4.944 -6.176 -1.523 1.00 1.00 C ATOM 71 NE ARG A 5 6.299 -5.635 -1.768 1.00 1.00 N ATOM 72 CZ ARG A 5 7.327 -6.362 -2.225 1.00 1.00 C ATOM 73 NH1 ARG A 5 7.128 -7.624 -2.630 1.00 1.00 N ATOM 74 NH2 ARG A 5 8.555 -5.828 -2.278 1.00 1.00 N ATOM 0 H ARG A 5 2.951 -7.348 2.182 1.00 1.00 H new ATOM 0 HA ARG A 5 2.850 -4.540 1.522 1.00 1.00 H new ATOM 0 HB2 ARG A 5 2.855 -7.148 -0.000 1.00 1.00 H new ATOM 0 HB3 ARG A 5 2.349 -5.683 -0.818 1.00 1.00 H new ATOM 0 HG2 ARG A 5 4.505 -4.580 -0.140 1.00 1.00 H new ATOM 0 HG3 ARG A 5 5.012 -6.070 0.631 1.00 1.00 H new ATOM 0 HD2 ARG A 5 4.974 -7.266 -1.520 1.00 1.00 H new ATOM 0 HD3 ARG A 5 4.273 -5.877 -2.329 1.00 1.00 H new ATOM 0 HE ARG A 5 6.461 -4.646 -1.577 1.00 1.00 H new ATOM 0 HH11 ARG A 5 6.194 -8.031 -2.590 1.00 1.00 H new ATOM 0 HH12 ARG A 5 7.911 -8.177 -2.978 1.00 1.00 H new ATOM 0 HH21 ARG A 5 8.707 -4.868 -1.970 1.00 1.00 H new ATOM 0 HH22 ARG A 5 9.337 -6.382 -2.626 1.00 1.00 H new ATOM 88 N HIS A 6 0.355 -4.418 1.987 1.00 1.00 N ATOM 89 CA HIS A 6 -1.075 -4.160 1.981 1.00 1.00 C ATOM 90 C HIS A 6 -1.343 -2.750 2.510 1.00 1.00 C ATOM 91 O HIS A 6 -0.547 -2.208 3.275 1.00 1.00 O ATOM 92 CB HIS A 6 -1.825 -5.240 2.762 1.00 1.00 C ATOM 93 CG HIS A 6 -3.263 -5.419 2.336 1.00 1.00 C ATOM 94 ND1 HIS A 6 -4.329 -4.928 3.068 1.00 1.00 N ATOM 95 CD2 HIS A 6 -3.798 -6.039 1.245 1.00 1.00 C ATOM 96 CE1 HIS A 6 -5.451 -5.245 2.438 1.00 1.00 C ATOM 97 NE2 HIS A 6 -5.119 -5.934 1.309 1.00 1.00 N ATOM 0 H HIS A 6 0.894 -3.819 2.612 1.00 1.00 H new ATOM 0 HA HIS A 6 -1.453 -4.205 0.960 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -1.301 -6.189 2.645 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -1.799 -4.991 3.823 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -3.241 -6.532 0.462 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -6.452 -5.001 2.762 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -5.778 -6.307 0.626 1.00 1.00 H new ATOM 105 N ASP A 7 -2.468 -2.196 2.082 1.00 1.00 N ATOM 106 CA ASP A 7 -2.839 -0.849 2.482 1.00 1.00 C ATOM 107 C ASP A 7 -3.237 -0.852 3.959 1.00 1.00 C ATOM 108 O ASP A 7 -3.243 0.195 4.605 1.00 1.00 O ATOM 109 CB ASP A 7 -4.034 -0.343 1.671 1.00 1.00 C ATOM 110 CG ASP A 7 -3.698 0.154 0.264 1.00 1.00 C ATOM 111 OD1 ASP A 7 -3.542 -0.713 -0.622 1.00 1.00 O ATOM 112 OD2 ASP A 7 -3.604 1.391 0.107 1.00 1.00 O ATOM 0 H ASP A 7 -3.135 -2.656 1.462 1.00 1.00 H new ATOM 0 HA ASP A 7 -1.983 -0.197 2.307 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -4.766 -1.147 1.591 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -4.510 0.468 2.222 1.00 1.00 H new ATOM 117 N SER A 8 -3.558 -2.039 4.450 1.00 1.00 N ATOM 118 CA SER A 8 -3.923 -2.197 5.848 1.00 1.00 C ATOM 119 C SER A 8 -2.721 -1.886 6.741 1.00 1.00 C ATOM 120 O SER A 8 -2.875 -1.671 7.942 1.00 1.00 O ATOM 121 CB SER A 8 -4.439 -3.611 6.126 1.00 1.00 C ATOM 122 OG SER A 8 -3.489 -4.607 5.761 1.00 1.00 O ATOM 0 H SER A 8 -3.573 -2.901 3.905 1.00 1.00 H new ATOM 0 HA SER A 8 -4.726 -1.495 6.073 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.677 -3.708 7.185 1.00 1.00 H new ATOM 0 HB3 SER A 8 -5.365 -3.774 5.575 1.00 1.00 H new ATOM 0 HG SER A 8 -3.665 -4.907 4.845 1.00 1.00 H new ATOM 128 N GLY A 9 -1.550 -1.871 6.120 1.00 1.00 N ATOM 129 CA GLY A 9 -0.329 -1.538 6.833 1.00 1.00 C ATOM 130 C GLY A 9 0.444 -0.434 6.110 1.00 1.00 C ATOM 131 O GLY A 9 1.668 -0.497 6.000 1.00 1.00 O ATOM 0 H GLY A 9 -1.422 -2.084 5.131 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -0.571 -1.214 7.845 1.00 1.00 H new ATOM 0 HA3 GLY A 9 0.297 -2.426 6.924 1.00 1.00 H new ATOM 135 N TYR A 10 -0.302 0.553 5.634 1.00 1.00 N ATOM 136 CA TYR A 10 0.290 1.637 4.869 1.00 1.00 C ATOM 137 C TYR A 10 -0.344 2.979 5.239 1.00 1.00 C ATOM 138 O TYR A 10 -1.362 3.019 5.928 1.00 1.00 O ATOM 139 CB TYR A 10 -0.011 1.331 3.401 1.00 1.00 C ATOM 140 CG TYR A 10 0.916 2.043 2.413 1.00 1.00 C ATOM 141 CD1 TYR A 10 2.179 1.543 2.170 1.00 1.00 C ATOM 142 CD2 TYR A 10 0.489 3.185 1.767 1.00 1.00 C ATOM 143 CE1 TYR A 10 3.052 2.213 1.241 1.00 1.00 C ATOM 144 CE2 TYR A 10 1.362 3.855 0.837 1.00 1.00 C ATOM 145 CZ TYR A 10 2.600 3.336 0.620 1.00 1.00 C ATOM 146 OH TYR A 10 3.424 3.969 -0.257 1.00 1.00 O ATOM 0 H TYR A 10 -1.311 0.624 5.764 1.00 1.00 H new ATOM 0 HA TYR A 10 1.359 1.709 5.070 1.00 1.00 H new ATOM 0 HB2 TYR A 10 0.063 0.255 3.242 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.041 1.614 3.185 1.00 1.00 H new ATOM 0 HD1 TYR A 10 2.513 0.649 2.676 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -0.499 3.576 1.958 1.00 1.00 H new ATOM 0 HE1 TYR A 10 4.043 1.833 1.042 1.00 1.00 H new ATOM 0 HE2 TYR A 10 1.040 4.749 0.324 1.00 1.00 H new ATOM 0 HH TYR A 10 3.122 4.893 -0.381 1.00 1.00 H new ATOM 156 N GLU A 11 0.284 4.045 4.764 1.00 1.00 N ATOM 157 CA GLU A 11 -0.196 5.386 5.052 1.00 1.00 C ATOM 158 C GLU A 11 -0.157 6.246 3.787 1.00 1.00 C ATOM 159 O GLU A 11 0.565 5.934 2.842 1.00 1.00 O ATOM 160 CB GLU A 11 0.615 6.029 6.178 1.00 1.00 C ATOM 161 CG GLU A 11 -0.200 6.100 7.470 1.00 1.00 C ATOM 162 CD GLU A 11 -1.125 7.319 7.469 1.00 1.00 C ATOM 163 OE1 GLU A 11 -1.792 7.524 6.431 1.00 1.00 O ATOM 164 OE2 GLU A 11 -1.145 8.017 8.505 1.00 1.00 O ATOM 0 H GLU A 11 1.121 4.007 4.182 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.230 5.316 5.389 1.00 1.00 H new ATOM 0 HB2 GLU A 11 1.525 5.454 6.349 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.922 7.032 5.882 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.791 5.191 7.582 1.00 1.00 H new ATOM 0 HG3 GLU A 11 0.473 6.150 8.326 1.00 1.00 H new ATOM 171 N VAL A 12 -0.943 7.313 3.811 1.00 1.00 N ATOM 172 CA VAL A 12 -1.079 8.168 2.644 1.00 1.00 C ATOM 173 C VAL A 12 0.107 9.132 2.583 1.00 1.00 C ATOM 174 O VAL A 12 0.070 10.123 1.855 1.00 1.00 O ATOM 175 CB VAL A 12 -2.431 8.885 2.676 1.00 1.00 C ATOM 176 CG1 VAL A 12 -2.408 10.054 3.662 1.00 1.00 C ATOM 177 CG2 VAL A 12 -2.835 9.354 1.277 1.00 1.00 C ATOM 0 H VAL A 12 -1.492 7.605 4.620 1.00 1.00 H new ATOM 0 HA VAL A 12 -1.062 7.574 1.730 1.00 1.00 H new ATOM 0 HB VAL A 12 -3.181 8.173 3.020 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -3.380 10.546 3.665 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -2.186 9.682 4.662 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -1.641 10.768 3.362 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -3.799 9.860 1.327 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -2.083 10.043 0.893 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -2.911 8.493 0.613 1.00 1.00 H new ATOM 187 N HIS A 13 1.133 8.808 3.357 1.00 1.00 N ATOM 188 CA HIS A 13 2.337 9.622 3.384 1.00 1.00 C ATOM 189 C HIS A 13 3.085 9.475 2.057 1.00 1.00 C ATOM 190 O HIS A 13 3.400 10.469 1.405 1.00 1.00 O ATOM 191 CB HIS A 13 3.203 9.270 4.595 1.00 1.00 C ATOM 192 CG HIS A 13 2.456 9.281 5.908 1.00 1.00 C ATOM 193 ND1 HIS A 13 2.979 8.746 7.072 1.00 1.00 N ATOM 194 CD2 HIS A 13 1.223 9.769 6.228 1.00 1.00 C ATOM 195 CE1 HIS A 13 2.092 8.909 8.042 1.00 1.00 C ATOM 196 NE2 HIS A 13 1.004 9.542 7.517 1.00 1.00 N ATOM 0 H HIS A 13 1.155 7.993 3.970 1.00 1.00 H new ATOM 0 HA HIS A 13 2.068 10.672 3.496 1.00 1.00 H new ATOM 0 HB2 HIS A 13 3.637 8.282 4.444 1.00 1.00 H new ATOM 0 HB3 HIS A 13 4.031 9.976 4.654 1.00 1.00 H new ATOM 0 HD2 HIS A 13 0.541 10.257 5.548 1.00 1.00 H new ATOM 0 HE1 HIS A 13 2.210 8.596 9.069 1.00 1.00 H new ATOM 0 HE2 HIS A 13 0.161 9.799 8.031 1.00 1.00 H new ATOM 204 N HIS A 14 3.348 8.227 1.697 1.00 1.00 N ATOM 205 CA HIS A 14 4.071 7.938 0.471 1.00 1.00 C ATOM 206 C HIS A 14 3.081 7.540 -0.626 1.00 1.00 C ATOM 207 O HIS A 14 2.394 6.526 -0.509 1.00 1.00 O ATOM 208 CB HIS A 14 5.148 6.878 0.711 1.00 1.00 C ATOM 209 CG HIS A 14 6.069 6.661 -0.466 1.00 1.00 C ATOM 210 ND1 HIS A 14 6.983 7.610 -0.887 1.00 1.00 N ATOM 211 CD2 HIS A 14 6.207 5.593 -1.304 1.00 1.00 C ATOM 212 CE1 HIS A 14 7.636 7.125 -1.933 1.00 1.00 C ATOM 213 NE2 HIS A 14 7.153 5.876 -2.190 1.00 1.00 N ATOM 0 H HIS A 14 3.073 7.404 2.234 1.00 1.00 H new ATOM 0 HA HIS A 14 4.594 8.833 0.134 1.00 1.00 H new ATOM 0 HB2 HIS A 14 5.743 7.169 1.576 1.00 1.00 H new ATOM 0 HB3 HIS A 14 4.665 5.933 0.960 1.00 1.00 H new ATOM 0 HD2 HIS A 14 5.642 4.674 -1.254 1.00 1.00 H new ATOM 0 HE1 HIS A 14 8.414 7.630 -2.485 1.00 1.00 H new ATOM 0 HE2 HIS A 14 7.467 5.260 -2.940 1.00 1.00 H new ATOM 221 N GLN A 15 3.040 8.358 -1.668 1.00 1.00 N ATOM 222 CA GLN A 15 2.111 8.132 -2.761 1.00 1.00 C ATOM 223 C GLN A 15 2.462 6.837 -3.497 1.00 1.00 C ATOM 224 O GLN A 15 3.633 6.566 -3.759 1.00 1.00 O ATOM 225 CB GLN A 15 2.095 9.322 -3.723 1.00 1.00 C ATOM 226 CG GLN A 15 1.891 10.636 -2.966 1.00 1.00 C ATOM 227 CD GLN A 15 0.730 10.524 -1.976 1.00 1.00 C ATOM 228 OE1 GLN A 15 -0.399 10.233 -2.335 1.00 1.00 O ATOM 229 NE2 GLN A 15 1.069 10.770 -0.714 1.00 1.00 N ATOM 0 H GLN A 15 3.636 9.179 -1.778 1.00 1.00 H new ATOM 0 HA GLN A 15 1.109 8.030 -2.344 1.00 1.00 H new ATOM 0 HB2 GLN A 15 3.033 9.359 -4.277 1.00 1.00 H new ATOM 0 HB3 GLN A 15 1.298 9.192 -4.455 1.00 1.00 H new ATOM 0 HG2 GLN A 15 2.805 10.898 -2.432 1.00 1.00 H new ATOM 0 HG3 GLN A 15 1.693 11.441 -3.674 1.00 1.00 H new ATOM 0 HE21 GLN A 15 2.033 11.008 -0.482 1.00 1.00 H new ATOM 0 HE22 GLN A 15 0.365 10.720 0.022 1.00 1.00 H new ATOM 238 N LYS A 16 1.426 6.072 -3.809 1.00 1.00 N ATOM 239 CA LYS A 16 1.612 4.806 -4.498 1.00 1.00 C ATOM 240 C LYS A 16 1.747 5.063 -6.000 1.00 1.00 C ATOM 241 O LYS A 16 0.877 4.678 -6.780 1.00 1.00 O ATOM 242 CB LYS A 16 0.489 3.831 -4.139 1.00 1.00 C ATOM 243 CG LYS A 16 0.451 3.568 -2.633 1.00 1.00 C ATOM 244 CD LYS A 16 -0.420 2.352 -2.310 1.00 1.00 C ATOM 245 CE LYS A 16 -1.847 2.548 -2.825 1.00 1.00 C ATOM 246 NZ LYS A 16 -2.702 1.407 -2.430 1.00 1.00 N ATOM 0 H LYS A 16 0.456 6.304 -3.598 1.00 1.00 H new ATOM 0 HA LYS A 16 2.535 4.327 -4.172 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -0.468 4.238 -4.465 1.00 1.00 H new ATOM 0 HB3 LYS A 16 0.634 2.891 -4.672 1.00 1.00 H new ATOM 0 HG2 LYS A 16 1.463 3.403 -2.263 1.00 1.00 H new ATOM 0 HG3 LYS A 16 0.062 4.446 -2.117 1.00 1.00 H new ATOM 0 HD2 LYS A 16 0.014 1.459 -2.761 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -0.438 2.189 -1.232 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -2.260 3.475 -2.426 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -1.838 2.645 -3.911 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -3.348 1.171 -3.210 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -2.104 0.584 -2.214 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -3.255 1.663 -1.588 1.00 1.00 H new HETATM 260 N NH2 A 17 2.845 5.712 -6.361 1.00 1.00 N TER 263 NH2 A 17