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 4:sc= 0.935 USER MOD Set 1.2: A 14 HIS : no HD1:sc= -0.0194 X(o=0.92,f=0.84) USER MOD Single : A 6 HIS : no HD1:sc= -0.0757 X(o=-0.076,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -2 K(o=-2,f=-4.5!) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 16 LYS NZ :NH3+ -124:sc= 1.23 (180deg=-0.405) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -5.883 -4.677 -11.948 1.00 1.00 C HETATM 2 O ACE A 0 -6.080 -3.572 -11.445 1.00 1.00 O HETATM 3 CH3 ACE A 0 -6.190 -4.919 -13.386 1.00 1.00 C HETATM 0 H1 ACE A 0 -5.280 -5.218 -13.907 1.00 1.00 H new HETATM 0 H2 ACE A 0 -6.934 -5.711 -13.471 1.00 1.00 H new HETATM 0 H3 ACE A 0 -6.581 -4.005 -13.833 1.00 1.00 H new ATOM 7 N ASP A 1 -5.400 -5.724 -11.295 1.00 1.00 N ATOM 8 CA ASP A 1 -5.064 -5.636 -9.884 1.00 1.00 C ATOM 9 C ASP A 1 -3.999 -6.668 -9.508 1.00 1.00 C ATOM 10 O ASP A 1 -3.568 -7.455 -10.349 1.00 1.00 O ATOM 11 CB ASP A 1 -6.353 -5.950 -9.124 1.00 1.00 C ATOM 12 CG ASP A 1 -6.518 -5.209 -7.796 1.00 1.00 C ATOM 13 OD1 ASP A 1 -5.477 -4.774 -7.256 1.00 1.00 O ATOM 14 OD2 ASP A 1 -7.680 -5.092 -7.351 1.00 1.00 O ATOM 0 H ASP A 1 -5.233 -6.638 -11.717 1.00 1.00 H new ATOM 0 HA ASP A 1 -4.667 -4.649 -9.645 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -7.202 -5.710 -9.764 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -6.391 -7.022 -8.932 1.00 1.00 H new ATOM 19 N ALA A 2 -3.606 -6.632 -8.243 1.00 1.00 N ATOM 20 CA ALA A 2 -2.605 -7.560 -7.744 1.00 1.00 C ATOM 21 C ALA A 2 -3.301 -8.700 -6.997 1.00 1.00 C ATOM 22 O ALA A 2 -4.488 -8.611 -6.689 1.00 1.00 O ATOM 23 CB ALA A 2 -1.607 -6.807 -6.861 1.00 1.00 C ATOM 0 H ALA A 2 -3.962 -5.975 -7.549 1.00 1.00 H new ATOM 0 HA ALA A 2 -2.044 -8.000 -8.568 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -0.856 -7.502 -6.486 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -1.120 -6.027 -7.446 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.134 -6.355 -6.021 1.00 1.00 H new ATOM 29 N GLU A 3 -2.531 -9.744 -6.727 1.00 1.00 N ATOM 30 CA GLU A 3 -3.061 -10.904 -6.031 1.00 1.00 C ATOM 31 C GLU A 3 -2.923 -10.723 -4.518 1.00 1.00 C ATOM 32 O GLU A 3 -3.207 -11.642 -3.751 1.00 1.00 O ATOM 33 CB GLU A 3 -2.368 -12.186 -6.496 1.00 1.00 C ATOM 34 CG GLU A 3 -0.867 -12.136 -6.201 1.00 1.00 C ATOM 35 CD GLU A 3 -0.114 -11.405 -7.315 1.00 1.00 C ATOM 36 OE1 GLU A 3 0.164 -12.065 -8.339 1.00 1.00 O ATOM 37 OE2 GLU A 3 0.166 -10.203 -7.116 1.00 1.00 O ATOM 0 H GLU A 3 -1.545 -9.811 -6.978 1.00 1.00 H new ATOM 0 HA GLU A 3 -4.120 -10.996 -6.271 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -2.812 -13.046 -5.995 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -2.528 -12.323 -7.566 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -0.696 -11.632 -5.250 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -0.479 -13.149 -6.099 1.00 1.00 H new ATOM 44 N PHE A 4 -2.486 -9.533 -4.134 1.00 1.00 N ATOM 45 CA PHE A 4 -2.295 -9.224 -2.727 1.00 1.00 C ATOM 46 C PHE A 4 -2.334 -7.714 -2.487 1.00 1.00 C ATOM 47 O PHE A 4 -2.321 -6.930 -3.435 1.00 1.00 O ATOM 48 CB PHE A 4 -0.915 -9.755 -2.335 1.00 1.00 C ATOM 49 CG PHE A 4 -0.817 -10.223 -0.882 1.00 1.00 C ATOM 50 CD1 PHE A 4 -1.213 -11.479 -0.543 1.00 1.00 C ATOM 51 CD2 PHE A 4 -0.333 -9.382 0.072 1.00 1.00 C ATOM 52 CE1 PHE A 4 -1.123 -11.912 0.806 1.00 1.00 C ATOM 53 CE2 PHE A 4 -0.243 -9.815 1.421 1.00 1.00 C ATOM 54 CZ PHE A 4 -0.639 -11.071 1.760 1.00 1.00 C ATOM 0 H PHE A 4 -2.259 -8.771 -4.773 1.00 1.00 H new ATOM 0 HA PHE A 4 -3.089 -9.680 -2.135 1.00 1.00 H new ATOM 0 HB2 PHE A 4 -0.657 -10.586 -2.992 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.175 -8.973 -2.505 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -1.596 -12.147 -1.300 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -0.017 -8.385 -0.197 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -1.439 -12.909 1.075 1.00 1.00 H new ATOM 0 HE2 PHE A 4 0.140 -9.147 2.178 1.00 1.00 H new ATOM 0 HZ PHE A 4 -0.569 -11.401 2.786 1.00 1.00 H new ATOM 64 N ARG A 5 -2.382 -7.350 -1.213 1.00 1.00 N ATOM 65 CA ARG A 5 -2.439 -5.948 -0.837 1.00 1.00 C ATOM 66 C ARG A 5 -1.592 -5.698 0.412 1.00 1.00 C ATOM 67 O ARG A 5 -1.390 -6.603 1.221 1.00 1.00 O ATOM 68 CB ARG A 5 -3.879 -5.509 -0.564 1.00 1.00 C ATOM 69 CG ARG A 5 -4.688 -5.446 -1.861 1.00 1.00 C ATOM 70 CD ARG A 5 -5.899 -4.523 -1.708 1.00 1.00 C ATOM 71 NE ARG A 5 -7.000 -4.982 -2.584 1.00 1.00 N ATOM 72 CZ ARG A 5 -6.969 -4.926 -3.922 1.00 1.00 C ATOM 73 NH1 ARG A 5 -5.883 -4.450 -4.547 1.00 1.00 N ATOM 74 NH2 ARG A 5 -8.023 -5.345 -4.635 1.00 1.00 N ATOM 0 H ARG A 5 -2.383 -8.002 -0.429 1.00 1.00 H new ATOM 0 HA ARG A 5 -2.045 -5.366 -1.670 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -4.350 -6.206 0.129 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -3.880 -4.531 -0.083 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -4.054 -5.088 -2.672 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -5.022 -6.447 -2.135 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -6.230 -4.513 -0.669 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -5.622 -3.500 -1.964 1.00 1.00 H new ATOM 0 HE ARG A 5 -7.835 -5.365 -2.141 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -5.081 -4.131 -4.004 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -5.859 -4.407 -5.566 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -8.849 -5.707 -4.159 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -7.999 -5.302 -5.654 1.00 1.00 H new ATOM 88 N HIS A 6 -1.119 -4.467 0.531 1.00 1.00 N ATOM 89 CA HIS A 6 -0.313 -4.082 1.677 1.00 1.00 C ATOM 90 C HIS A 6 -0.887 -2.809 2.304 1.00 1.00 C ATOM 91 O HIS A 6 -0.218 -2.146 3.095 1.00 1.00 O ATOM 92 CB HIS A 6 1.158 -3.937 1.284 1.00 1.00 C ATOM 93 CG HIS A 6 1.784 -5.211 0.768 1.00 1.00 C ATOM 94 ND1 HIS A 6 2.691 -5.232 -0.277 1.00 1.00 N ATOM 95 CD2 HIS A 6 1.624 -6.507 1.165 1.00 1.00 C ATOM 96 CE1 HIS A 6 3.054 -6.488 -0.491 1.00 1.00 C ATOM 97 NE2 HIS A 6 2.391 -7.276 0.403 1.00 1.00 N ATOM 0 H HIS A 6 -1.278 -3.722 -0.148 1.00 1.00 H new ATOM 0 HA HIS A 6 -0.351 -4.867 2.432 1.00 1.00 H new ATOM 0 HB2 HIS A 6 1.245 -3.166 0.519 1.00 1.00 H new ATOM 0 HB3 HIS A 6 1.723 -3.592 2.150 1.00 1.00 H new ATOM 0 HD2 HIS A 6 0.982 -6.848 1.964 1.00 1.00 H new ATOM 0 HE1 HIS A 6 3.752 -6.828 -1.241 1.00 1.00 H new ATOM 0 HE2 HIS A 6 2.472 -8.290 0.474 1.00 1.00 H new ATOM 105 N ASP A 7 -2.120 -2.506 1.927 1.00 1.00 N ATOM 106 CA ASP A 7 -2.784 -1.313 2.425 1.00 1.00 C ATOM 107 C ASP A 7 -3.067 -1.479 3.919 1.00 1.00 C ATOM 108 O ASP A 7 -3.307 -0.498 4.621 1.00 1.00 O ATOM 109 CB ASP A 7 -4.119 -1.087 1.713 1.00 1.00 C ATOM 110 CG ASP A 7 -4.030 -0.991 0.188 1.00 1.00 C ATOM 111 OD1 ASP A 7 -4.029 -2.066 -0.449 1.00 1.00 O ATOM 112 OD2 ASP A 7 -3.966 0.156 -0.305 1.00 1.00 O ATOM 0 H ASP A 7 -2.677 -3.066 1.282 1.00 1.00 H new ATOM 0 HA ASP A 7 -2.129 -0.461 2.241 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -4.794 -1.902 1.972 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -4.566 -0.169 2.094 1.00 1.00 H new ATOM 117 N SER A 8 -3.030 -2.727 4.361 1.00 1.00 N ATOM 118 CA SER A 8 -3.240 -3.030 5.767 1.00 1.00 C ATOM 119 C SER A 8 -2.082 -2.477 6.600 1.00 1.00 C ATOM 120 O SER A 8 -2.166 -2.421 7.826 1.00 1.00 O ATOM 121 CB SER A 8 -3.384 -4.536 5.991 1.00 1.00 C ATOM 122 OG SER A 8 -2.186 -5.240 5.673 1.00 1.00 O ATOM 0 H SER A 8 -2.858 -3.541 3.771 1.00 1.00 H new ATOM 0 HA SER A 8 -4.167 -2.553 6.085 1.00 1.00 H new ATOM 0 HB2 SER A 8 -3.650 -4.724 7.031 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.202 -4.917 5.379 1.00 1.00 H new ATOM 0 HG SER A 8 -2.318 -6.198 5.831 1.00 1.00 H new ATOM 128 N GLY A 9 -1.027 -2.085 5.902 1.00 1.00 N ATOM 129 CA GLY A 9 0.134 -1.509 6.559 1.00 1.00 C ATOM 130 C GLY A 9 0.653 -0.292 5.791 1.00 1.00 C ATOM 131 O GLY A 9 1.852 -0.171 5.548 1.00 1.00 O ATOM 0 H GLY A 9 -0.952 -2.155 4.887 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -0.127 -1.217 7.576 1.00 1.00 H new ATOM 0 HA3 GLY A 9 0.922 -2.258 6.635 1.00 1.00 H new ATOM 135 N TYR A 10 -0.278 0.579 5.428 1.00 1.00 N ATOM 136 CA TYR A 10 0.064 1.763 4.658 1.00 1.00 C ATOM 137 C TYR A 10 -0.649 3.000 5.208 1.00 1.00 C ATOM 138 O TYR A 10 -1.679 2.884 5.870 1.00 1.00 O ATOM 139 CB TYR A 10 -0.427 1.496 3.234 1.00 1.00 C ATOM 140 CG TYR A 10 0.255 2.357 2.169 1.00 1.00 C ATOM 141 CD1 TYR A 10 -0.236 3.614 1.879 1.00 1.00 C ATOM 142 CD2 TYR A 10 1.362 1.877 1.499 1.00 1.00 C ATOM 143 CE1 TYR A 10 0.406 4.424 0.876 1.00 1.00 C ATOM 144 CE2 TYR A 10 2.004 2.687 0.496 1.00 1.00 C ATOM 145 CZ TYR A 10 1.494 3.920 0.234 1.00 1.00 C ATOM 146 OH TYR A 10 2.101 4.685 -0.713 1.00 1.00 O ATOM 0 H TYR A 10 -1.269 0.488 5.653 1.00 1.00 H new ATOM 0 HA TYR A 10 1.136 1.953 4.702 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -0.264 0.445 2.996 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.502 1.669 3.193 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -1.102 3.990 2.404 1.00 1.00 H new ATOM 0 HD2 TYR A 10 1.747 0.894 1.727 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.032 5.409 0.639 1.00 1.00 H new ATOM 0 HE2 TYR A 10 2.871 2.323 -0.036 1.00 1.00 H new ATOM 0 HH TYR A 10 1.669 5.564 -0.749 1.00 1.00 H new ATOM 156 N GLU A 11 -0.071 4.156 4.914 1.00 1.00 N ATOM 157 CA GLU A 11 -0.630 5.412 5.385 1.00 1.00 C ATOM 158 C GLU A 11 -0.507 6.486 4.303 1.00 1.00 C ATOM 159 O GLU A 11 0.226 6.312 3.331 1.00 1.00 O ATOM 160 CB GLU A 11 0.047 5.861 6.682 1.00 1.00 C ATOM 161 CG GLU A 11 1.571 5.798 6.555 1.00 1.00 C ATOM 162 CD GLU A 11 2.245 6.083 7.899 1.00 1.00 C ATOM 163 OE1 GLU A 11 1.589 6.741 8.735 1.00 1.00 O ATOM 164 OE2 GLU A 11 3.401 5.636 8.060 1.00 1.00 O ATOM 0 H GLU A 11 0.778 4.249 4.356 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.688 5.259 5.600 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -0.260 6.879 6.923 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -0.280 5.226 7.506 1.00 1.00 H new ATOM 0 HG2 GLU A 11 1.869 4.813 6.196 1.00 1.00 H new ATOM 0 HG3 GLU A 11 1.908 6.523 5.814 1.00 1.00 H new ATOM 171 N VAL A 12 -1.237 7.573 4.507 1.00 1.00 N ATOM 172 CA VAL A 12 -1.322 8.618 3.501 1.00 1.00 C ATOM 173 C VAL A 12 -0.062 9.483 3.563 1.00 1.00 C ATOM 174 O VAL A 12 -0.116 10.634 3.993 1.00 1.00 O ATOM 175 CB VAL A 12 -2.610 9.422 3.689 1.00 1.00 C ATOM 176 CG1 VAL A 12 -2.831 10.384 2.520 1.00 1.00 C ATOM 177 CG2 VAL A 12 -3.813 8.495 3.872 1.00 1.00 C ATOM 0 H VAL A 12 -1.775 7.753 5.355 1.00 1.00 H new ATOM 0 HA VAL A 12 -1.369 8.184 2.502 1.00 1.00 H new ATOM 0 HB VAL A 12 -2.505 10.017 4.596 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -3.753 10.943 2.678 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -1.992 11.077 2.456 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -2.905 9.818 1.592 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -4.716 9.092 4.004 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -3.922 7.862 2.991 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -3.660 7.870 4.752 1.00 1.00 H new ATOM 187 N HIS A 13 1.043 8.896 3.126 1.00 1.00 N ATOM 188 CA HIS A 13 2.300 9.621 3.061 1.00 1.00 C ATOM 189 C HIS A 13 3.011 9.299 1.745 1.00 1.00 C ATOM 190 O HIS A 13 3.228 10.185 0.919 1.00 1.00 O ATOM 191 CB HIS A 13 3.163 9.324 4.289 1.00 1.00 C ATOM 192 CG HIS A 13 2.517 9.705 5.600 1.00 1.00 C ATOM 193 ND1 HIS A 13 2.462 8.848 6.686 1.00 1.00 N ATOM 194 CD2 HIS A 13 1.900 10.858 5.988 1.00 1.00 C ATOM 195 CE1 HIS A 13 1.838 9.468 7.676 1.00 1.00 C ATOM 196 NE2 HIS A 13 1.490 10.713 7.242 1.00 1.00 N ATOM 0 H HIS A 13 1.093 7.926 2.814 1.00 1.00 H new ATOM 0 HA HIS A 13 2.106 10.694 3.076 1.00 1.00 H new ATOM 0 HB2 HIS A 13 3.397 8.260 4.307 1.00 1.00 H new ATOM 0 HB3 HIS A 13 4.109 9.857 4.193 1.00 1.00 H new ATOM 0 HD2 HIS A 13 1.768 11.739 5.378 1.00 1.00 H new ATOM 0 HE1 HIS A 13 1.639 9.059 8.656 1.00 1.00 H new ATOM 0 HE2 HIS A 13 0.996 11.417 7.791 1.00 1.00 H new ATOM 204 N HIS A 14 3.355 8.029 1.591 1.00 1.00 N ATOM 205 CA HIS A 14 4.027 7.577 0.384 1.00 1.00 C ATOM 206 C HIS A 14 3.041 7.586 -0.786 1.00 1.00 C ATOM 207 O HIS A 14 1.850 7.345 -0.601 1.00 1.00 O ATOM 208 CB HIS A 14 4.674 6.208 0.604 1.00 1.00 C ATOM 209 CG HIS A 14 5.465 5.706 -0.581 1.00 1.00 C ATOM 210 ND1 HIS A 14 6.564 6.377 -1.088 1.00 1.00 N ATOM 211 CD2 HIS A 14 5.305 4.592 -1.352 1.00 1.00 C ATOM 212 CE1 HIS A 14 7.036 5.689 -2.117 1.00 1.00 C ATOM 213 NE2 HIS A 14 6.254 4.584 -2.280 1.00 1.00 N ATOM 0 H HIS A 14 3.181 7.299 2.282 1.00 1.00 H new ATOM 0 HA HIS A 14 4.838 8.262 0.136 1.00 1.00 H new ATOM 0 HB2 HIS A 14 5.333 6.264 1.471 1.00 1.00 H new ATOM 0 HB3 HIS A 14 3.895 5.483 0.842 1.00 1.00 H new ATOM 0 HD2 HIS A 14 4.536 3.843 -1.228 1.00 1.00 H new ATOM 0 HE1 HIS A 14 7.890 5.956 -2.721 1.00 1.00 H new ATOM 0 HE2 HIS A 14 6.378 3.869 -2.997 1.00 1.00 H new ATOM 221 N GLN A 15 3.575 7.866 -1.966 1.00 1.00 N ATOM 222 CA GLN A 15 2.755 7.929 -3.163 1.00 1.00 C ATOM 223 C GLN A 15 2.715 6.564 -3.852 1.00 1.00 C ATOM 224 O GLN A 15 3.752 5.928 -4.038 1.00 1.00 O ATOM 225 CB GLN A 15 3.261 9.011 -4.119 1.00 1.00 C ATOM 226 CG GLN A 15 3.068 10.406 -3.520 1.00 1.00 C ATOM 227 CD GLN A 15 3.601 11.486 -4.464 1.00 1.00 C ATOM 228 OE1 GLN A 15 3.579 11.353 -5.676 1.00 1.00 O ATOM 229 NE2 GLN A 15 4.078 12.560 -3.842 1.00 1.00 N ATOM 0 H GLN A 15 4.566 8.052 -2.118 1.00 1.00 H new ATOM 0 HA GLN A 15 1.740 8.196 -2.870 1.00 1.00 H new ATOM 0 HB2 GLN A 15 4.317 8.847 -4.334 1.00 1.00 H new ATOM 0 HB3 GLN A 15 2.728 8.942 -5.067 1.00 1.00 H new ATOM 0 HG2 GLN A 15 2.010 10.579 -3.325 1.00 1.00 H new ATOM 0 HG3 GLN A 15 3.583 10.469 -2.562 1.00 1.00 H new ATOM 0 HE21 GLN A 15 4.066 12.607 -2.823 1.00 1.00 H new ATOM 0 HE22 GLN A 15 4.456 13.337 -4.384 1.00 1.00 H new ATOM 238 N LYS A 16 1.508 6.153 -4.212 1.00 1.00 N ATOM 239 CA LYS A 16 1.317 4.863 -4.854 1.00 1.00 C ATOM 240 C LYS A 16 1.616 4.994 -6.349 1.00 1.00 C ATOM 241 O LYS A 16 0.724 4.830 -7.180 1.00 1.00 O ATOM 242 CB LYS A 16 -0.078 4.315 -4.551 1.00 1.00 C ATOM 243 CG LYS A 16 -0.231 3.996 -3.063 1.00 1.00 C ATOM 244 CD LYS A 16 -1.591 3.357 -2.775 1.00 1.00 C ATOM 245 CE LYS A 16 -1.769 3.096 -1.279 1.00 1.00 C ATOM 246 NZ LYS A 16 -3.130 2.584 -1.000 1.00 1.00 N ATOM 0 H LYS A 16 0.652 6.690 -4.071 1.00 1.00 H new ATOM 0 HA LYS A 16 2.016 4.129 -4.452 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -0.832 5.044 -4.850 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -0.255 3.415 -5.140 1.00 1.00 H new ATOM 0 HG2 LYS A 16 0.565 3.321 -2.749 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -0.124 4.910 -2.479 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -2.387 4.012 -3.131 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -1.680 2.420 -3.324 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -1.026 2.375 -0.939 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -1.599 4.016 -0.721 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -3.594 3.196 -0.299 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -3.686 2.580 -1.879 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -3.067 1.616 -0.626 1.00 1.00 H new HETATM 260 N NH2 A 17 2.873 5.290 -6.646 1.00 1.00 N TER 263 NH2 A 17