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 -150:sc= 1.1 USER MOD Set 1.2: A 14 HIS : no HD1:sc= 0 X(o=1.1,f=1.1) USER MOD Single : A 6 HIS : no HD1:sc= -0.0655 X(o=-0.065,f=-0.062) USER MOD Single : A 8 SER OG : rot -51:sc= 0.523 USER MOD Single : A 13 HIS : no HD1:sc= -0.98 K(o=-0.98,f=-0.4) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 16 LYS NZ :NH3+ -167:sc= 0.888 (180deg=0.357) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -17.597 2.876 -3.360 1.00 1.00 C HETATM 2 O ACE A 0 -18.442 3.770 -3.375 1.00 1.00 O HETATM 3 CH3 ACE A 0 -16.601 2.760 -4.462 1.00 1.00 C HETATM 0 H1 ACE A 0 -15.595 2.855 -4.054 1.00 1.00 H new HETATM 0 H2 ACE A 0 -16.706 1.789 -4.947 1.00 1.00 H new HETATM 0 H3 ACE A 0 -16.773 3.551 -5.192 1.00 1.00 H new ATOM 7 N ASP A 1 -17.486 1.963 -2.407 1.00 1.00 N ATOM 8 CA ASP A 1 -18.387 1.960 -1.266 1.00 1.00 C ATOM 9 C ASP A 1 -17.988 3.031 -0.249 1.00 1.00 C ATOM 10 O ASP A 1 -16.854 3.507 -0.256 1.00 1.00 O ATOM 11 CB ASP A 1 -18.242 0.581 -0.619 1.00 1.00 C ATOM 12 CG ASP A 1 -18.014 -0.572 -1.599 1.00 1.00 C ATOM 13 OD1 ASP A 1 -19.005 -0.966 -2.251 1.00 1.00 O ATOM 14 OD2 ASP A 1 -16.855 -1.033 -1.672 1.00 1.00 O ATOM 0 H ASP A 1 -16.787 1.220 -2.401 1.00 1.00 H new ATOM 0 HA ASP A 1 -19.409 2.169 -1.583 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -17.409 0.611 0.083 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -19.141 0.372 -0.038 1.00 1.00 H new ATOM 19 N ALA A 2 -18.943 3.378 0.601 1.00 1.00 N ATOM 20 CA ALA A 2 -18.696 4.361 1.643 1.00 1.00 C ATOM 21 C ALA A 2 -17.665 3.805 2.628 1.00 1.00 C ATOM 22 O ALA A 2 -16.790 4.534 3.093 1.00 1.00 O ATOM 23 CB ALA A 2 -20.016 4.725 2.325 1.00 1.00 C ATOM 0 H ALA A 2 -19.889 2.996 0.590 1.00 1.00 H new ATOM 0 HA ALA A 2 -18.286 5.277 1.217 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -19.831 5.462 3.106 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -20.703 5.142 1.589 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -20.456 3.831 2.767 1.00 1.00 H new ATOM 29 N GLU A 3 -17.802 2.519 2.916 1.00 1.00 N ATOM 30 CA GLU A 3 -16.862 1.844 3.794 1.00 1.00 C ATOM 31 C GLU A 3 -15.678 1.303 2.989 1.00 1.00 C ATOM 32 O GLU A 3 -15.367 0.115 3.057 1.00 1.00 O ATOM 33 CB GLU A 3 -17.549 0.724 4.577 1.00 1.00 C ATOM 34 CG GLU A 3 -18.357 -0.181 3.645 1.00 1.00 C ATOM 35 CD GLU A 3 -19.782 0.347 3.466 1.00 1.00 C ATOM 36 OE1 GLU A 3 -20.588 0.132 4.397 1.00 1.00 O ATOM 37 OE2 GLU A 3 -20.033 0.953 2.402 1.00 1.00 O ATOM 0 H GLU A 3 -18.550 1.927 2.556 1.00 1.00 H new ATOM 0 HA GLU A 3 -16.485 2.569 4.516 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -16.801 0.133 5.105 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -18.207 1.154 5.332 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -17.864 -0.243 2.675 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -18.388 -1.192 4.051 1.00 1.00 H new ATOM 44 N PHE A 4 -15.050 2.202 2.244 1.00 1.00 N ATOM 45 CA PHE A 4 -13.930 1.823 1.401 1.00 1.00 C ATOM 46 C PHE A 4 -12.819 1.169 2.225 1.00 1.00 C ATOM 47 O PHE A 4 -12.512 1.619 3.328 1.00 1.00 O ATOM 48 CB PHE A 4 -13.390 3.108 0.770 1.00 1.00 C ATOM 49 CG PHE A 4 -12.600 2.884 -0.521 1.00 1.00 C ATOM 50 CD1 PHE A 4 -13.252 2.798 -1.711 1.00 1.00 C ATOM 51 CD2 PHE A 4 -11.245 2.771 -0.478 1.00 1.00 C ATOM 52 CE1 PHE A 4 -12.519 2.589 -2.909 1.00 1.00 C ATOM 53 CE2 PHE A 4 -10.512 2.562 -1.676 1.00 1.00 C ATOM 54 CZ PHE A 4 -11.164 2.476 -2.866 1.00 1.00 C ATOM 0 H PHE A 4 -15.296 3.191 2.207 1.00 1.00 H new ATOM 0 HA PHE A 4 -14.258 1.106 0.648 1.00 1.00 H new ATOM 0 HB2 PHE A 4 -14.225 3.777 0.561 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -12.750 3.614 1.492 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -14.328 2.889 -1.745 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -10.727 2.840 0.467 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -13.037 2.520 -3.854 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -9.436 2.471 -1.642 1.00 1.00 H new ATOM 0 HZ PHE A 4 -10.606 2.318 -3.777 1.00 1.00 H new ATOM 64 N ARG A 5 -12.248 0.116 1.659 1.00 1.00 N ATOM 65 CA ARG A 5 -11.209 -0.632 2.347 1.00 1.00 C ATOM 66 C ARG A 5 -9.843 0.015 2.108 1.00 1.00 C ATOM 67 O ARG A 5 -9.621 0.641 1.073 1.00 1.00 O ATOM 68 CB ARG A 5 -11.168 -2.085 1.869 1.00 1.00 C ATOM 69 CG ARG A 5 -12.075 -2.970 2.726 1.00 1.00 C ATOM 70 CD ARG A 5 -13.550 -2.680 2.443 1.00 1.00 C ATOM 71 NE ARG A 5 -13.893 -3.099 1.065 1.00 1.00 N ATOM 72 CZ ARG A 5 -14.801 -2.483 0.297 1.00 1.00 C ATOM 73 NH1 ARG A 5 -15.495 -1.444 0.781 1.00 1.00 N ATOM 74 NH2 ARG A 5 -15.015 -2.906 -0.957 1.00 1.00 N ATOM 0 H ARG A 5 -12.485 -0.237 0.732 1.00 1.00 H new ATOM 0 HA ARG A 5 -11.440 -0.618 3.412 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -11.482 -2.138 0.827 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -10.144 -2.457 1.913 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -11.862 -4.020 2.523 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -11.863 -2.800 3.782 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -14.177 -3.210 3.160 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -13.751 -1.616 2.569 1.00 1.00 H new ATOM 0 HE ARG A 5 -13.407 -3.907 0.676 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -15.332 -1.122 1.735 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -16.186 -0.975 0.196 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -14.486 -3.697 -1.326 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -15.706 -2.437 -1.542 1.00 1.00 H new ATOM 88 N HIS A 6 -8.963 -0.158 3.084 1.00 1.00 N ATOM 89 CA HIS A 6 -7.626 0.404 2.994 1.00 1.00 C ATOM 90 C HIS A 6 -6.600 -0.640 3.439 1.00 1.00 C ATOM 91 O HIS A 6 -6.941 -1.592 4.138 1.00 1.00 O ATOM 92 CB HIS A 6 -7.530 1.707 3.790 1.00 1.00 C ATOM 93 CG HIS A 6 -8.486 2.781 3.329 1.00 1.00 C ATOM 94 ND1 HIS A 6 -8.132 3.756 2.412 1.00 1.00 N ATOM 95 CD2 HIS A 6 -9.785 3.023 3.667 1.00 1.00 C ATOM 96 CE1 HIS A 6 -9.179 4.544 2.214 1.00 1.00 C ATOM 97 NE2 HIS A 6 -10.202 4.088 2.993 1.00 1.00 N ATOM 0 H HIS A 6 -9.150 -0.679 3.941 1.00 1.00 H new ATOM 0 HA HIS A 6 -7.405 0.662 1.958 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -7.720 1.493 4.842 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -6.511 2.088 3.721 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -10.374 2.446 4.364 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -9.216 5.397 1.552 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -11.134 4.498 3.048 1.00 1.00 H new ATOM 105 N ASP A 7 -5.363 -0.425 3.015 1.00 1.00 N ATOM 106 CA ASP A 7 -4.288 -1.343 3.348 1.00 1.00 C ATOM 107 C ASP A 7 -3.975 -1.234 4.842 1.00 1.00 C ATOM 108 O ASP A 7 -3.640 -0.158 5.333 1.00 1.00 O ATOM 109 CB ASP A 7 -3.013 -1.004 2.573 1.00 1.00 C ATOM 110 CG ASP A 7 -3.241 -0.334 1.217 1.00 1.00 C ATOM 111 OD1 ASP A 7 -3.638 0.851 1.229 1.00 1.00 O ATOM 112 OD2 ASP A 7 -3.012 -1.021 0.198 1.00 1.00 O ATOM 0 H ASP A 7 -5.082 0.372 2.444 1.00 1.00 H new ATOM 0 HA ASP A 7 -4.612 -2.350 3.086 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -2.396 -0.348 3.187 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -2.445 -1.921 2.417 1.00 1.00 H new ATOM 117 N SER A 8 -4.096 -2.364 5.523 1.00 1.00 N ATOM 118 CA SER A 8 -3.819 -2.412 6.949 1.00 1.00 C ATOM 119 C SER A 8 -2.310 -2.508 7.186 1.00 1.00 C ATOM 120 O SER A 8 -1.848 -3.377 7.922 1.00 1.00 O ATOM 121 CB SER A 8 -4.535 -3.591 7.610 1.00 1.00 C ATOM 122 OG SER A 8 -4.307 -3.634 9.016 1.00 1.00 O ATOM 0 H SER A 8 -4.382 -3.253 5.114 1.00 1.00 H new ATOM 0 HA SER A 8 -4.194 -1.494 7.401 1.00 1.00 H new ATOM 0 HB2 SER A 8 -5.606 -3.519 7.418 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.193 -4.522 7.159 1.00 1.00 H new ATOM 0 HG SER A 8 -3.345 -3.578 9.193 1.00 1.00 H new ATOM 128 N GLY A 9 -1.585 -1.601 6.547 1.00 1.00 N ATOM 129 CA GLY A 9 -0.139 -1.566 6.687 1.00 1.00 C ATOM 130 C GLY A 9 0.478 -0.531 5.743 1.00 1.00 C ATOM 131 O GLY A 9 1.539 -0.766 5.168 1.00 1.00 O ATOM 0 H GLY A 9 -1.972 -0.885 5.932 1.00 1.00 H new ATOM 0 HA2 GLY A 9 0.125 -1.327 7.717 1.00 1.00 H new ATOM 0 HA3 GLY A 9 0.275 -2.551 6.473 1.00 1.00 H new ATOM 135 N TYR A 10 -0.214 0.592 5.614 1.00 1.00 N ATOM 136 CA TYR A 10 0.251 1.662 4.748 1.00 1.00 C ATOM 137 C TYR A 10 -0.310 3.013 5.196 1.00 1.00 C ATOM 138 O TYR A 10 -1.258 3.066 5.978 1.00 1.00 O ATOM 139 CB TYR A 10 -0.285 1.337 3.352 1.00 1.00 C ATOM 140 CG TYR A 10 0.428 2.084 2.223 1.00 1.00 C ATOM 141 CD1 TYR A 10 1.587 1.568 1.678 1.00 1.00 C ATOM 142 CD2 TYR A 10 -0.087 3.273 1.749 1.00 1.00 C ATOM 143 CE1 TYR A 10 2.258 2.271 0.616 1.00 1.00 C ATOM 144 CE2 TYR A 10 0.584 3.976 0.686 1.00 1.00 C ATOM 145 CZ TYR A 10 1.723 3.440 0.172 1.00 1.00 C ATOM 146 OH TYR A 10 2.357 4.103 -0.832 1.00 1.00 O ATOM 0 H TYR A 10 -1.093 0.784 6.095 1.00 1.00 H new ATOM 0 HA TYR A 10 1.339 1.731 4.773 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -0.193 0.265 3.179 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.348 1.576 3.317 1.00 1.00 H new ATOM 0 HD1 TYR A 10 1.990 0.637 2.048 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -0.994 3.677 2.175 1.00 1.00 H new ATOM 0 HE1 TYR A 10 3.166 1.879 0.182 1.00 1.00 H new ATOM 0 HE2 TYR A 10 0.191 4.908 0.306 1.00 1.00 H new ATOM 0 HH TYR A 10 2.199 5.066 -0.739 1.00 1.00 H new ATOM 156 N GLU A 11 0.299 4.070 4.680 1.00 1.00 N ATOM 157 CA GLU A 11 -0.126 5.418 5.021 1.00 1.00 C ATOM 158 C GLU A 11 -0.123 6.306 3.775 1.00 1.00 C ATOM 159 O GLU A 11 0.604 6.039 2.820 1.00 1.00 O ATOM 160 CB GLU A 11 0.760 6.010 6.119 1.00 1.00 C ATOM 161 CG GLU A 11 -0.004 6.120 7.440 1.00 1.00 C ATOM 162 CD GLU A 11 -0.894 7.364 7.457 1.00 1.00 C ATOM 163 OE1 GLU A 11 -1.623 7.554 6.459 1.00 1.00 O ATOM 164 OE2 GLU A 11 -0.825 8.098 8.466 1.00 1.00 O ATOM 0 H GLU A 11 1.083 4.021 4.029 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.144 5.371 5.407 1.00 1.00 H new ATOM 0 HB2 GLU A 11 1.642 5.385 6.256 1.00 1.00 H new ATOM 0 HB3 GLU A 11 1.112 6.996 5.815 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.615 5.229 7.586 1.00 1.00 H new ATOM 0 HG3 GLU A 11 0.702 6.162 8.270 1.00 1.00 H new ATOM 171 N VAL A 12 -0.944 7.345 3.826 1.00 1.00 N ATOM 172 CA VAL A 12 -1.111 8.223 2.681 1.00 1.00 C ATOM 173 C VAL A 12 0.108 9.140 2.565 1.00 1.00 C ATOM 174 O VAL A 12 0.143 10.027 1.713 1.00 1.00 O ATOM 175 CB VAL A 12 -2.429 8.992 2.800 1.00 1.00 C ATOM 176 CG1 VAL A 12 -2.299 10.154 3.787 1.00 1.00 C ATOM 177 CG2 VAL A 12 -2.900 9.486 1.431 1.00 1.00 C ATOM 0 H VAL A 12 -1.501 7.598 4.642 1.00 1.00 H new ATOM 0 HA VAL A 12 -1.170 7.643 1.760 1.00 1.00 H new ATOM 0 HB VAL A 12 -3.183 8.307 3.187 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -3.249 10.684 3.853 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -2.030 9.768 4.770 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -1.525 10.839 3.442 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -3.838 10.029 1.543 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -2.146 10.148 1.004 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -3.051 8.633 0.769 1.00 1.00 H new ATOM 187 N HIS A 13 1.077 8.896 3.435 1.00 1.00 N ATOM 188 CA HIS A 13 2.305 9.673 3.426 1.00 1.00 C ATOM 189 C HIS A 13 3.104 9.356 2.160 1.00 1.00 C ATOM 190 O HIS A 13 3.724 10.242 1.575 1.00 1.00 O ATOM 191 CB HIS A 13 3.106 9.438 4.707 1.00 1.00 C ATOM 192 CG HIS A 13 2.394 9.873 5.966 1.00 1.00 C ATOM 193 ND1 HIS A 13 3.003 10.635 6.947 1.00 1.00 N ATOM 194 CD2 HIS A 13 1.118 9.645 6.392 1.00 1.00 C ATOM 195 CE1 HIS A 13 2.125 10.849 7.916 1.00 1.00 C ATOM 196 NE2 HIS A 13 0.957 10.235 7.570 1.00 1.00 N ATOM 0 H HIS A 13 1.037 8.171 4.151 1.00 1.00 H new ATOM 0 HA HIS A 13 2.066 10.736 3.406 1.00 1.00 H new ATOM 0 HB2 HIS A 13 3.344 8.377 4.785 1.00 1.00 H new ATOM 0 HB3 HIS A 13 4.053 9.973 4.634 1.00 1.00 H new ATOM 0 HD2 HIS A 13 0.366 9.080 5.861 1.00 1.00 H new ATOM 0 HE1 HIS A 13 2.303 11.411 8.821 1.00 1.00 H new ATOM 0 HE2 HIS A 13 0.101 10.230 8.125 1.00 1.00 H new ATOM 204 N HIS A 14 3.062 8.089 1.774 1.00 1.00 N ATOM 205 CA HIS A 14 3.803 7.637 0.609 1.00 1.00 C ATOM 206 C HIS A 14 2.859 7.532 -0.590 1.00 1.00 C ATOM 207 O HIS A 14 1.844 6.840 -0.527 1.00 1.00 O ATOM 208 CB HIS A 14 4.533 6.325 0.905 1.00 1.00 C ATOM 209 CG HIS A 14 5.368 5.814 -0.245 1.00 1.00 C ATOM 210 ND1 HIS A 14 6.147 6.644 -1.032 1.00 1.00 N ATOM 211 CD2 HIS A 14 5.538 4.551 -0.730 1.00 1.00 C ATOM 212 CE1 HIS A 14 6.754 5.903 -1.948 1.00 1.00 C ATOM 213 NE2 HIS A 14 6.375 4.606 -1.760 1.00 1.00 N ATOM 0 H HIS A 14 2.526 7.362 2.248 1.00 1.00 H new ATOM 0 HA HIS A 14 4.574 8.366 0.358 1.00 1.00 H new ATOM 0 HB2 HIS A 14 5.177 6.467 1.773 1.00 1.00 H new ATOM 0 HB3 HIS A 14 3.799 5.565 1.173 1.00 1.00 H new ATOM 0 HD2 HIS A 14 5.071 3.657 -0.342 1.00 1.00 H new ATOM 0 HE1 HIS A 14 7.430 6.263 -2.710 1.00 1.00 H new ATOM 0 HE2 HIS A 14 6.683 3.810 -2.318 1.00 1.00 H new ATOM 221 N GLN A 15 3.227 8.229 -1.655 1.00 1.00 N ATOM 222 CA GLN A 15 2.423 8.227 -2.865 1.00 1.00 C ATOM 223 C GLN A 15 2.448 6.844 -3.518 1.00 1.00 C ATOM 224 O GLN A 15 3.455 6.448 -4.104 1.00 1.00 O ATOM 225 CB GLN A 15 2.901 9.303 -3.842 1.00 1.00 C ATOM 226 CG GLN A 15 2.637 10.704 -3.287 1.00 1.00 C ATOM 227 CD GLN A 15 3.143 11.780 -4.250 1.00 1.00 C ATOM 228 OE1 GLN A 15 3.074 11.649 -5.461 1.00 1.00 O ATOM 229 NE2 GLN A 15 3.654 12.849 -3.646 1.00 1.00 N ATOM 0 H GLN A 15 4.071 8.799 -1.705 1.00 1.00 H new ATOM 0 HA GLN A 15 1.393 8.460 -2.594 1.00 1.00 H new ATOM 0 HB2 GLN A 15 3.967 9.178 -4.033 1.00 1.00 H new ATOM 0 HB3 GLN A 15 2.390 9.184 -4.798 1.00 1.00 H new ATOM 0 HG2 GLN A 15 1.568 10.836 -3.117 1.00 1.00 H new ATOM 0 HG3 GLN A 15 3.129 10.815 -2.321 1.00 1.00 H new ATOM 0 HE21 GLN A 15 3.681 12.895 -2.627 1.00 1.00 H new ATOM 0 HE22 GLN A 15 4.018 13.623 -4.201 1.00 1.00 H new ATOM 238 N LYS A 16 1.329 6.146 -3.396 1.00 1.00 N ATOM 239 CA LYS A 16 1.213 4.811 -3.958 1.00 1.00 C ATOM 240 C LYS A 16 1.192 4.905 -5.484 1.00 1.00 C ATOM 241 O LYS A 16 1.679 4.009 -6.172 1.00 1.00 O ATOM 242 CB LYS A 16 0.002 4.085 -3.369 1.00 1.00 C ATOM 243 CG LYS A 16 0.137 2.570 -3.535 1.00 1.00 C ATOM 244 CD LYS A 16 -1.155 1.856 -3.131 1.00 1.00 C ATOM 245 CE LYS A 16 -1.440 2.042 -1.640 1.00 1.00 C ATOM 246 NZ LYS A 16 -2.677 1.326 -1.256 1.00 1.00 N ATOM 0 H LYS A 16 0.494 6.480 -2.916 1.00 1.00 H new ATOM 0 HA LYS A 16 2.079 4.207 -3.688 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -0.095 4.331 -2.312 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -0.908 4.429 -3.861 1.00 1.00 H new ATOM 0 HG2 LYS A 16 0.378 2.334 -4.572 1.00 1.00 H new ATOM 0 HG3 LYS A 16 0.964 2.206 -2.925 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -1.988 2.246 -3.716 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -1.074 0.793 -3.360 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -0.600 1.669 -1.054 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -1.541 3.103 -1.413 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -2.978 1.635 -0.310 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -3.428 1.537 -1.944 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -2.496 0.302 -1.244 1.00 1.00 H new HETATM 260 N NH2 A 17 0.621 5.998 -5.970 1.00 1.00 N TER 263 NH2 A 17