USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=2 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 149:sc= 0.033 USER MOD Set 1.2: A 14 HIS : no HD1:sc=-0.00931 X(o=0.024,f=-0.045) USER MOD Single : A 6 HIS : no HD1:sc= 0.82 K(o=0.82,f=-3.5!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -1.26 X(o=-1.3,f=-0.83) USER MOD Single : A 15 GLN : amide:sc=-0.00428 X(o=-0.0043,f=-0.02) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 2.59 (180deg=2.59) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -3.253 -11.884 -3.424 1.00 1.00 C HETATM 2 O ACE A 0 -2.559 -12.566 -4.177 1.00 1.00 O HETATM 3 CH3 ACE A 0 -4.679 -12.240 -3.181 1.00 1.00 C HETATM 0 H1 ACE A 0 -4.830 -12.434 -2.119 1.00 1.00 H new HETATM 0 H2 ACE A 0 -5.318 -11.414 -3.493 1.00 1.00 H new HETATM 0 H3 ACE A 0 -4.934 -13.132 -3.753 1.00 1.00 H new ATOM 7 N ASP A 1 -2.825 -10.809 -2.778 1.00 1.00 N ATOM 8 CA ASP A 1 -1.454 -10.348 -2.916 1.00 1.00 C ATOM 9 C ASP A 1 -0.532 -11.067 -1.929 1.00 1.00 C ATOM 10 O ASP A 1 -0.996 -11.644 -0.948 1.00 1.00 O ATOM 11 CB ASP A 1 -1.475 -8.856 -2.581 1.00 1.00 C ATOM 12 CG ASP A 1 -2.268 -7.985 -3.558 1.00 1.00 C ATOM 13 OD1 ASP A 1 -1.691 -7.649 -4.615 1.00 1.00 O ATOM 14 OD2 ASP A 1 -3.432 -7.676 -3.226 1.00 1.00 O ATOM 0 H ASP A 1 -3.404 -10.244 -2.157 1.00 1.00 H new ATOM 0 HA ASP A 1 -1.082 -10.546 -3.921 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -1.893 -8.729 -1.583 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -0.448 -8.493 -2.545 1.00 1.00 H new ATOM 19 N ALA A 2 0.758 -11.008 -2.225 1.00 1.00 N ATOM 20 CA ALA A 2 1.758 -11.554 -1.323 1.00 1.00 C ATOM 21 C ALA A 2 2.173 -10.478 -0.317 1.00 1.00 C ATOM 22 O ALA A 2 1.689 -9.349 -0.376 1.00 1.00 O ATOM 23 CB ALA A 2 2.943 -12.083 -2.133 1.00 1.00 C ATOM 0 H ALA A 2 1.134 -10.591 -3.076 1.00 1.00 H new ATOM 0 HA ALA A 2 1.349 -12.392 -0.759 1.00 1.00 H new ATOM 0 HB1 ALA A 2 3.693 -12.492 -1.456 1.00 1.00 H new ATOM 0 HB2 ALA A 2 2.600 -12.865 -2.811 1.00 1.00 H new ATOM 0 HB3 ALA A 2 3.381 -11.269 -2.710 1.00 1.00 H new ATOM 29 N GLU A 3 3.066 -10.866 0.582 1.00 1.00 N ATOM 30 CA GLU A 3 3.530 -9.957 1.616 1.00 1.00 C ATOM 31 C GLU A 3 4.318 -8.803 0.993 1.00 1.00 C ATOM 32 O GLU A 3 4.668 -7.844 1.679 1.00 1.00 O ATOM 33 CB GLU A 3 4.373 -10.696 2.657 1.00 1.00 C ATOM 34 CG GLU A 3 3.504 -11.627 3.505 1.00 1.00 C ATOM 35 CD GLU A 3 2.508 -10.830 4.350 1.00 1.00 C ATOM 36 OE1 GLU A 3 2.935 -10.341 5.418 1.00 1.00 O ATOM 37 OE2 GLU A 3 1.343 -10.728 3.909 1.00 1.00 O ATOM 0 H GLU A 3 3.480 -11.797 0.616 1.00 1.00 H new ATOM 0 HA GLU A 3 2.660 -9.544 2.127 1.00 1.00 H new ATOM 0 HB2 GLU A 3 5.151 -11.274 2.157 1.00 1.00 H new ATOM 0 HB3 GLU A 3 4.876 -9.975 3.301 1.00 1.00 H new ATOM 0 HG2 GLU A 3 2.965 -12.318 2.857 1.00 1.00 H new ATOM 0 HG3 GLU A 3 4.138 -12.229 4.156 1.00 1.00 H new ATOM 44 N PHE A 4 4.572 -8.933 -0.301 1.00 1.00 N ATOM 45 CA PHE A 4 5.332 -7.923 -1.019 1.00 1.00 C ATOM 46 C PHE A 4 4.495 -6.662 -1.240 1.00 1.00 C ATOM 47 O PHE A 4 5.034 -5.603 -1.558 1.00 1.00 O ATOM 48 CB PHE A 4 5.699 -8.522 -2.378 1.00 1.00 C ATOM 49 CG PHE A 4 6.874 -9.501 -2.330 1.00 1.00 C ATOM 50 CD1 PHE A 4 6.668 -10.792 -1.953 1.00 1.00 C ATOM 51 CD2 PHE A 4 8.123 -9.081 -2.664 1.00 1.00 C ATOM 52 CE1 PHE A 4 7.759 -11.700 -1.908 1.00 1.00 C ATOM 53 CE2 PHE A 4 9.214 -9.990 -2.619 1.00 1.00 C ATOM 54 CZ PHE A 4 9.008 -11.280 -2.242 1.00 1.00 C ATOM 0 H PHE A 4 4.265 -9.722 -0.871 1.00 1.00 H new ATOM 0 HA PHE A 4 6.216 -7.644 -0.445 1.00 1.00 H new ATOM 0 HB2 PHE A 4 4.828 -9.036 -2.784 1.00 1.00 H new ATOM 0 HB3 PHE A 4 5.942 -7.713 -3.067 1.00 1.00 H new ATOM 0 HD1 PHE A 4 5.676 -11.126 -1.688 1.00 1.00 H new ATOM 0 HD2 PHE A 4 8.286 -8.056 -2.964 1.00 1.00 H new ATOM 0 HE1 PHE A 4 7.596 -12.725 -1.608 1.00 1.00 H new ATOM 0 HE2 PHE A 4 10.206 -9.656 -2.884 1.00 1.00 H new ATOM 0 HZ PHE A 4 9.837 -11.971 -2.208 1.00 1.00 H new ATOM 64 N ARG A 5 3.191 -6.817 -1.064 1.00 1.00 N ATOM 65 CA ARG A 5 2.274 -5.703 -1.240 1.00 1.00 C ATOM 66 C ARG A 5 1.239 -5.685 -0.114 1.00 1.00 C ATOM 67 O ARG A 5 0.642 -6.713 0.202 1.00 1.00 O ATOM 68 CB ARG A 5 1.552 -5.791 -2.586 1.00 1.00 C ATOM 69 CG ARG A 5 1.159 -4.401 -3.089 1.00 1.00 C ATOM 70 CD ARG A 5 0.234 -4.499 -4.304 1.00 1.00 C ATOM 71 NE ARG A 5 -1.085 -5.031 -3.894 1.00 1.00 N ATOM 72 CZ ARG A 5 -1.964 -4.359 -3.139 1.00 1.00 C ATOM 73 NH1 ARG A 5 -1.763 -3.062 -2.870 1.00 1.00 N ATOM 74 NH2 ARG A 5 -3.045 -4.984 -2.652 1.00 1.00 N ATOM 0 H ARG A 5 2.747 -7.697 -0.801 1.00 1.00 H new ATOM 0 HA ARG A 5 2.860 -4.784 -1.215 1.00 1.00 H new ATOM 0 HB2 ARG A 5 2.197 -6.277 -3.318 1.00 1.00 H new ATOM 0 HB3 ARG A 5 0.661 -6.411 -2.485 1.00 1.00 H new ATOM 0 HG2 ARG A 5 0.661 -3.849 -2.292 1.00 1.00 H new ATOM 0 HG3 ARG A 5 2.055 -3.839 -3.354 1.00 1.00 H new ATOM 0 HD2 ARG A 5 0.113 -3.516 -4.760 1.00 1.00 H new ATOM 0 HD3 ARG A 5 0.679 -5.148 -5.059 1.00 1.00 H new ATOM 0 HE ARG A 5 -1.341 -5.968 -4.206 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -0.940 -2.586 -3.240 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -2.433 -2.551 -2.295 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -3.198 -5.971 -2.856 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -3.714 -4.472 -2.077 1.00 1.00 H new ATOM 88 N HIS A 6 1.057 -4.505 0.461 1.00 1.00 N ATOM 89 CA HIS A 6 0.123 -4.346 1.562 1.00 1.00 C ATOM 90 C HIS A 6 -0.568 -2.985 1.456 1.00 1.00 C ATOM 91 O HIS A 6 -0.049 -2.069 0.819 1.00 1.00 O ATOM 92 CB HIS A 6 0.827 -4.550 2.906 1.00 1.00 C ATOM 93 CG HIS A 6 0.585 -5.905 3.526 1.00 1.00 C ATOM 94 ND1 HIS A 6 -0.429 -6.142 4.437 1.00 1.00 N ATOM 95 CD2 HIS A 6 1.235 -7.092 3.356 1.00 1.00 C ATOM 96 CE1 HIS A 6 -0.382 -7.417 4.794 1.00 1.00 C ATOM 97 NE2 HIS A 6 0.651 -8.004 4.123 1.00 1.00 N ATOM 0 H HIS A 6 1.541 -3.650 0.185 1.00 1.00 H new ATOM 0 HA HIS A 6 -0.649 -5.113 1.502 1.00 1.00 H new ATOM 0 HB2 HIS A 6 1.899 -4.411 2.768 1.00 1.00 H new ATOM 0 HB3 HIS A 6 0.493 -3.779 3.600 1.00 1.00 H new ATOM 0 HD2 HIS A 6 2.082 -7.261 2.707 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -1.045 -7.906 5.493 1.00 1.00 H new ATOM 0 HE2 HIS A 6 0.929 -8.983 4.199 1.00 1.00 H new ATOM 105 N ASP A 7 -1.728 -2.895 2.089 1.00 1.00 N ATOM 106 CA ASP A 7 -2.494 -1.660 2.078 1.00 1.00 C ATOM 107 C ASP A 7 -2.986 -1.356 3.494 1.00 1.00 C ATOM 108 O ASP A 7 -3.069 -0.194 3.890 1.00 1.00 O ATOM 109 CB ASP A 7 -3.718 -1.779 1.168 1.00 1.00 C ATOM 110 CG ASP A 7 -3.406 -2.086 -0.299 1.00 1.00 C ATOM 111 OD1 ASP A 7 -2.767 -1.220 -0.936 1.00 1.00 O ATOM 112 OD2 ASP A 7 -3.814 -3.178 -0.749 1.00 1.00 O ATOM 0 H ASP A 7 -2.157 -3.658 2.613 1.00 1.00 H new ATOM 0 HA ASP A 7 -1.846 -0.865 1.709 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -4.367 -2.563 1.558 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -4.280 -0.847 1.217 1.00 1.00 H new ATOM 117 N SER A 8 -3.298 -2.420 4.219 1.00 1.00 N ATOM 118 CA SER A 8 -3.758 -2.283 5.590 1.00 1.00 C ATOM 119 C SER A 8 -2.641 -1.707 6.462 1.00 1.00 C ATOM 120 O SER A 8 -2.908 -1.011 7.440 1.00 1.00 O ATOM 121 CB SER A 8 -4.229 -3.627 6.150 1.00 1.00 C ATOM 122 OG SER A 8 -5.229 -4.226 5.330 1.00 1.00 O ATOM 0 H SER A 8 -3.241 -3.381 3.882 1.00 1.00 H new ATOM 0 HA SER A 8 -4.606 -1.599 5.599 1.00 1.00 H new ATOM 0 HB2 SER A 8 -3.378 -4.302 6.236 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.624 -3.482 7.156 1.00 1.00 H new ATOM 0 HG SER A 8 -5.502 -5.082 5.720 1.00 1.00 H new ATOM 128 N GLY A 9 -1.412 -2.019 6.076 1.00 1.00 N ATOM 129 CA GLY A 9 -0.252 -1.491 6.773 1.00 1.00 C ATOM 130 C GLY A 9 0.449 -0.419 5.936 1.00 1.00 C ATOM 131 O GLY A 9 1.634 -0.542 5.630 1.00 1.00 O ATOM 0 H GLY A 9 -1.195 -2.631 5.289 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -0.559 -1.068 7.729 1.00 1.00 H new ATOM 0 HA3 GLY A 9 0.445 -2.300 6.992 1.00 1.00 H new ATOM 135 N TYR A 10 -0.312 0.608 5.590 1.00 1.00 N ATOM 136 CA TYR A 10 0.213 1.686 4.770 1.00 1.00 C ATOM 137 C TYR A 10 -0.351 3.038 5.213 1.00 1.00 C ATOM 138 O TYR A 10 -1.338 3.092 5.945 1.00 1.00 O ATOM 139 CB TYR A 10 -0.255 1.396 3.342 1.00 1.00 C ATOM 140 CG TYR A 10 0.573 2.095 2.262 1.00 1.00 C ATOM 141 CD1 TYR A 10 1.734 1.511 1.796 1.00 1.00 C ATOM 142 CD2 TYR A 10 0.160 3.310 1.754 1.00 1.00 C ATOM 143 CE1 TYR A 10 2.513 2.169 0.779 1.00 1.00 C ATOM 144 CE2 TYR A 10 0.939 3.967 0.737 1.00 1.00 C ATOM 145 CZ TYR A 10 2.077 3.365 0.300 1.00 1.00 C ATOM 146 OH TYR A 10 2.813 3.986 -0.661 1.00 1.00 O ATOM 0 H TYR A 10 -1.289 0.717 5.863 1.00 1.00 H new ATOM 0 HA TYR A 10 1.299 1.737 4.853 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -0.222 0.320 3.171 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.296 1.703 3.242 1.00 1.00 H new ATOM 0 HD1 TYR A 10 2.058 0.561 2.194 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -0.747 3.768 2.119 1.00 1.00 H new ATOM 0 HE1 TYR A 10 3.423 1.723 0.405 1.00 1.00 H new ATOM 0 HE2 TYR A 10 0.626 4.917 0.330 1.00 1.00 H new ATOM 0 HH TYR A 10 2.220 4.505 -1.243 1.00 1.00 H new ATOM 156 N GLU A 11 0.300 4.095 4.751 1.00 1.00 N ATOM 157 CA GLU A 11 -0.131 5.443 5.083 1.00 1.00 C ATOM 158 C GLU A 11 -0.133 6.323 3.832 1.00 1.00 C ATOM 159 O GLU A 11 0.594 6.052 2.877 1.00 1.00 O ATOM 160 CB GLU A 11 0.753 6.046 6.177 1.00 1.00 C ATOM 161 CG GLU A 11 -0.006 6.149 7.501 1.00 1.00 C ATOM 162 CD GLU A 11 -0.877 7.407 7.537 1.00 1.00 C ATOM 163 OE1 GLU A 11 -1.625 7.607 6.556 1.00 1.00 O ATOM 164 OE2 GLU A 11 -0.775 8.139 8.545 1.00 1.00 O ATOM 0 H GLU A 11 1.122 4.046 4.150 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.149 5.394 5.470 1.00 1.00 H new ATOM 0 HB2 GLU A 11 1.643 5.431 6.311 1.00 1.00 H new ATOM 0 HB3 GLU A 11 1.093 7.035 5.871 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.631 5.266 7.636 1.00 1.00 H new ATOM 0 HG3 GLU A 11 0.702 6.169 8.330 1.00 1.00 H new ATOM 171 N VAL A 12 -0.957 7.359 3.877 1.00 1.00 N ATOM 172 CA VAL A 12 -1.112 8.242 2.734 1.00 1.00 C ATOM 173 C VAL A 12 0.079 9.200 2.669 1.00 1.00 C ATOM 174 O VAL A 12 0.039 10.200 1.955 1.00 1.00 O ATOM 175 CB VAL A 12 -2.458 8.967 2.812 1.00 1.00 C ATOM 176 CG1 VAL A 12 -2.394 10.137 3.796 1.00 1.00 C ATOM 177 CG2 VAL A 12 -2.907 9.439 1.427 1.00 1.00 C ATOM 0 H VAL A 12 -1.525 7.607 4.687 1.00 1.00 H new ATOM 0 HA VAL A 12 -1.119 7.669 1.807 1.00 1.00 H new ATOM 0 HB VAL A 12 -3.200 8.259 3.182 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -3.363 10.635 3.833 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -2.140 9.764 4.788 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -1.634 10.846 3.469 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -3.866 9.951 1.510 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -2.164 10.124 1.018 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -3.011 8.579 0.766 1.00 1.00 H new ATOM 187 N HIS A 13 1.113 8.859 3.425 1.00 1.00 N ATOM 188 CA HIS A 13 2.318 9.670 3.456 1.00 1.00 C ATOM 189 C HIS A 13 3.111 9.460 2.164 1.00 1.00 C ATOM 190 O HIS A 13 3.637 10.414 1.593 1.00 1.00 O ATOM 191 CB HIS A 13 3.141 9.374 4.711 1.00 1.00 C ATOM 192 CG HIS A 13 2.463 9.777 5.999 1.00 1.00 C ATOM 193 ND1 HIS A 13 3.124 10.439 7.019 1.00 1.00 N ATOM 194 CD2 HIS A 13 1.177 9.606 6.420 1.00 1.00 C ATOM 195 CE1 HIS A 13 2.265 10.650 8.006 1.00 1.00 C ATOM 196 NE2 HIS A 13 1.059 10.133 7.633 1.00 1.00 N ATOM 0 H HIS A 13 1.141 8.032 4.021 1.00 1.00 H new ATOM 0 HA HIS A 13 2.049 10.725 3.510 1.00 1.00 H new ATOM 0 HB2 HIS A 13 3.360 8.307 4.746 1.00 1.00 H new ATOM 0 HB3 HIS A 13 4.097 9.893 4.637 1.00 1.00 H new ATOM 0 HD2 HIS A 13 0.388 9.124 5.861 1.00 1.00 H new ATOM 0 HE1 HIS A 13 2.482 11.144 8.941 1.00 1.00 H new ATOM 0 HE2 HIS A 13 0.207 10.149 8.194 1.00 1.00 H new ATOM 204 N HIS A 14 3.171 8.206 1.741 1.00 1.00 N ATOM 205 CA HIS A 14 3.887 7.860 0.526 1.00 1.00 C ATOM 206 C HIS A 14 2.894 7.694 -0.626 1.00 1.00 C ATOM 207 O HIS A 14 1.787 7.196 -0.429 1.00 1.00 O ATOM 208 CB HIS A 14 4.756 6.619 0.742 1.00 1.00 C ATOM 209 CG HIS A 14 5.656 6.288 -0.425 1.00 1.00 C ATOM 210 ND1 HIS A 14 6.413 7.243 -1.082 1.00 1.00 N ATOM 211 CD2 HIS A 14 5.912 5.100 -1.044 1.00 1.00 C ATOM 212 CE1 HIS A 14 7.090 6.645 -2.052 1.00 1.00 C ATOM 213 NE2 HIS A 14 6.778 5.317 -2.027 1.00 1.00 N ATOM 0 H HIS A 14 2.735 7.417 2.219 1.00 1.00 H new ATOM 0 HA HIS A 14 4.568 8.668 0.259 1.00 1.00 H new ATOM 0 HB2 HIS A 14 5.370 6.768 1.630 1.00 1.00 H new ATOM 0 HB3 HIS A 14 4.109 5.765 0.942 1.00 1.00 H new ATOM 0 HD2 HIS A 14 5.483 4.145 -0.780 1.00 1.00 H new ATOM 0 HE1 HIS A 14 7.769 7.125 -2.741 1.00 1.00 H new ATOM 0 HE2 HIS A 14 7.149 4.608 -2.659 1.00 1.00 H new ATOM 221 N GLN A 15 3.326 8.121 -1.804 1.00 1.00 N ATOM 222 CA GLN A 15 2.482 8.040 -2.984 1.00 1.00 C ATOM 223 C GLN A 15 2.209 6.578 -3.342 1.00 1.00 C ATOM 224 O GLN A 15 3.016 5.700 -3.041 1.00 1.00 O ATOM 225 CB GLN A 15 3.115 8.784 -4.162 1.00 1.00 C ATOM 226 CG GLN A 15 3.139 10.293 -3.909 1.00 1.00 C ATOM 227 CD GLN A 15 3.721 11.042 -5.109 1.00 1.00 C ATOM 228 OE1 GLN A 15 4.778 10.716 -5.624 1.00 1.00 O ATOM 229 NE2 GLN A 15 2.974 12.060 -5.526 1.00 1.00 N ATOM 0 H GLN A 15 4.249 8.524 -1.966 1.00 1.00 H new ATOM 0 HA GLN A 15 1.531 8.522 -2.760 1.00 1.00 H new ATOM 0 HB2 GLN A 15 4.131 8.422 -4.322 1.00 1.00 H new ATOM 0 HB3 GLN A 15 2.555 8.573 -5.073 1.00 1.00 H new ATOM 0 HG2 GLN A 15 2.128 10.648 -3.710 1.00 1.00 H new ATOM 0 HG3 GLN A 15 3.732 10.507 -3.020 1.00 1.00 H new ATOM 0 HE21 GLN A 15 2.099 12.279 -5.050 1.00 1.00 H new ATOM 0 HE22 GLN A 15 3.276 12.622 -6.322 1.00 1.00 H new ATOM 238 N LYS A 16 1.068 6.361 -3.980 1.00 1.00 N ATOM 239 CA LYS A 16 0.679 5.021 -4.385 1.00 1.00 C ATOM 240 C LYS A 16 -0.019 5.086 -5.744 1.00 1.00 C ATOM 241 O LYS A 16 -0.580 6.118 -6.109 1.00 1.00 O ATOM 242 CB LYS A 16 -0.160 4.354 -3.293 1.00 1.00 C ATOM 243 CG LYS A 16 0.216 2.879 -3.137 1.00 1.00 C ATOM 244 CD LYS A 16 -0.588 2.224 -2.012 1.00 1.00 C ATOM 245 CE LYS A 16 0.094 0.944 -1.524 1.00 1.00 C ATOM 246 NZ LYS A 16 -0.652 0.360 -0.387 1.00 1.00 N ATOM 0 H LYS A 16 0.400 7.091 -4.226 1.00 1.00 H new ATOM 0 HA LYS A 16 1.559 4.390 -4.509 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -0.010 4.873 -2.346 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -1.218 4.439 -3.540 1.00 1.00 H new ATOM 0 HG2 LYS A 16 0.033 2.352 -4.074 1.00 1.00 H new ATOM 0 HG3 LYS A 16 1.282 2.792 -2.925 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -0.695 2.923 -1.182 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -1.593 1.993 -2.365 1.00 1.00 H new ATOM 0 HE2 LYS A 16 0.151 0.222 -2.339 1.00 1.00 H new ATOM 0 HE3 LYS A 16 1.118 1.163 -1.221 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -0.176 -0.508 -0.068 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -0.684 1.045 0.395 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -1.621 0.132 -0.688 1.00 1.00 H new HETATM 260 N NH2 A 17 0.037 3.970 -6.456 1.00 1.00 N TER 263 NH2 A 17