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 11:sc= 0.21 USER MOD Set 1.2: A 14 HIS : no HD1:sc= -0.0269 K(o=0.18,f=-0.36) USER MOD Single : A 6 HIS : no HD1:sc= -0.141 X(o=-0.14,f=0) USER MOD Single : A 8 SER OG : rot -38:sc= 0.351 USER MOD Single : A 13 HIS : no HD1:sc= -1.24 X(o=-1.2,f=-1.3) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 16 LYS NZ :NH3+ -178:sc= 0.474 (180deg=0.39) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -13.496 2.026 8.037 1.00 1.00 C HETATM 2 O ACE A 0 -13.975 2.750 7.166 1.00 1.00 O HETATM 3 CH3 ACE A 0 -13.759 2.301 9.477 1.00 1.00 C HETATM 0 H1 ACE A 0 -14.260 1.443 9.926 1.00 1.00 H new HETATM 0 H2 ACE A 0 -12.815 2.479 9.992 1.00 1.00 H new HETATM 0 H3 ACE A 0 -14.394 3.182 9.569 1.00 1.00 H new ATOM 7 N ASP A 1 -12.729 0.972 7.798 1.00 1.00 N ATOM 8 CA ASP A 1 -12.389 0.586 6.440 1.00 1.00 C ATOM 9 C ASP A 1 -12.065 -0.907 6.358 1.00 1.00 C ATOM 10 O ASP A 1 -12.015 -1.592 7.379 1.00 1.00 O ATOM 11 CB ASP A 1 -11.138 1.388 6.074 1.00 1.00 C ATOM 12 CG ASP A 1 -10.980 1.696 4.584 1.00 1.00 C ATOM 13 OD1 ASP A 1 -11.690 1.041 3.791 1.00 1.00 O ATOM 14 OD2 ASP A 1 -10.153 2.580 4.272 1.00 1.00 O ATOM 0 H ASP A 1 -12.333 0.373 8.523 1.00 1.00 H new ATOM 0 HA ASP A 1 -13.223 0.781 5.766 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -11.154 2.329 6.624 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -10.260 0.837 6.411 1.00 1.00 H new ATOM 19 N ALA A 2 -11.853 -1.368 5.134 1.00 1.00 N ATOM 20 CA ALA A 2 -11.526 -2.766 4.907 1.00 1.00 C ATOM 21 C ALA A 2 -10.090 -3.030 5.364 1.00 1.00 C ATOM 22 O ALA A 2 -9.139 -2.623 4.698 1.00 1.00 O ATOM 23 CB ALA A 2 -11.741 -3.107 3.431 1.00 1.00 C ATOM 0 H ALA A 2 -11.901 -0.799 4.289 1.00 1.00 H new ATOM 0 HA ALA A 2 -12.181 -3.413 5.490 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -11.496 -4.155 3.260 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -12.783 -2.930 3.165 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -11.097 -2.479 2.815 1.00 1.00 H new ATOM 29 N GLU A 3 -9.978 -3.709 6.496 1.00 1.00 N ATOM 30 CA GLU A 3 -8.674 -4.032 7.049 1.00 1.00 C ATOM 31 C GLU A 3 -7.971 -5.074 6.177 1.00 1.00 C ATOM 32 O GLU A 3 -6.846 -5.476 6.470 1.00 1.00 O ATOM 33 CB GLU A 3 -8.797 -4.518 8.494 1.00 1.00 C ATOM 34 CG GLU A 3 -9.389 -3.429 9.391 1.00 1.00 C ATOM 35 CD GLU A 3 -9.398 -3.870 10.856 1.00 1.00 C ATOM 36 OE1 GLU A 3 -10.026 -4.916 11.130 1.00 1.00 O ATOM 37 OE2 GLU A 3 -8.778 -3.152 11.669 1.00 1.00 O ATOM 0 H GLU A 3 -10.769 -4.044 7.045 1.00 1.00 H new ATOM 0 HA GLU A 3 -8.069 -3.126 7.056 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -9.428 -5.406 8.530 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -7.815 -4.809 8.868 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -8.809 -2.512 9.287 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -10.405 -3.201 9.070 1.00 1.00 H new ATOM 44 N PHE A 4 -8.663 -5.482 5.124 1.00 1.00 N ATOM 45 CA PHE A 4 -8.114 -6.461 4.201 1.00 1.00 C ATOM 46 C PHE A 4 -7.274 -5.782 3.117 1.00 1.00 C ATOM 47 O PHE A 4 -6.577 -6.452 2.356 1.00 1.00 O ATOM 48 CB PHE A 4 -9.299 -7.168 3.542 1.00 1.00 C ATOM 49 CG PHE A 4 -10.034 -8.143 4.465 1.00 1.00 C ATOM 50 CD1 PHE A 4 -10.950 -7.677 5.356 1.00 1.00 C ATOM 51 CD2 PHE A 4 -9.770 -9.475 4.395 1.00 1.00 C ATOM 52 CE1 PHE A 4 -11.631 -8.581 6.212 1.00 1.00 C ATOM 53 CE2 PHE A 4 -10.452 -10.380 5.251 1.00 1.00 C ATOM 54 CZ PHE A 4 -11.368 -9.914 6.142 1.00 1.00 C ATOM 0 H PHE A 4 -9.599 -5.153 4.889 1.00 1.00 H new ATOM 0 HA PHE A 4 -7.471 -7.159 4.738 1.00 1.00 H new ATOM 0 HB2 PHE A 4 -10.005 -6.417 3.187 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -8.944 -7.711 2.666 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -11.159 -6.619 5.412 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -9.042 -9.845 3.688 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -12.358 -8.211 6.919 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -10.243 -11.438 5.195 1.00 1.00 H new ATOM 0 HZ PHE A 4 -11.886 -10.602 6.794 1.00 1.00 H new ATOM 64 N ARG A 5 -7.367 -4.461 3.082 1.00 1.00 N ATOM 65 CA ARG A 5 -6.628 -3.685 2.100 1.00 1.00 C ATOM 66 C ARG A 5 -5.214 -3.395 2.608 1.00 1.00 C ATOM 67 O ARG A 5 -4.955 -3.469 3.808 1.00 1.00 O ATOM 68 CB ARG A 5 -7.335 -2.362 1.799 1.00 1.00 C ATOM 69 CG ARG A 5 -7.170 -1.975 0.328 1.00 1.00 C ATOM 70 CD ARG A 5 -8.180 -0.897 -0.073 1.00 1.00 C ATOM 71 NE ARG A 5 -7.918 0.348 0.683 1.00 1.00 N ATOM 72 CZ ARG A 5 -8.788 0.907 1.536 1.00 1.00 C ATOM 73 NH1 ARG A 5 -9.977 0.329 1.753 1.00 1.00 N ATOM 74 NH2 ARG A 5 -8.468 2.043 2.171 1.00 1.00 N ATOM 0 H ARG A 5 -7.942 -3.908 3.717 1.00 1.00 H new ATOM 0 HA ARG A 5 -6.575 -4.273 1.184 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -8.395 -2.449 2.039 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -6.928 -1.575 2.434 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -6.157 -1.611 0.156 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -7.304 -2.855 -0.300 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -8.112 -0.703 -1.144 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -9.194 -1.245 0.124 1.00 1.00 H new ATOM 0 HE ARG A 5 -7.019 0.810 0.546 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -10.220 -0.536 1.269 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -10.640 0.754 2.402 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -7.562 2.482 2.005 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -9.130 2.468 2.820 1.00 1.00 H new ATOM 88 N HIS A 6 -4.337 -3.070 1.669 1.00 1.00 N ATOM 89 CA HIS A 6 -2.946 -2.813 2.001 1.00 1.00 C ATOM 90 C HIS A 6 -2.846 -1.536 2.838 1.00 1.00 C ATOM 91 O HIS A 6 -1.833 -1.298 3.494 1.00 1.00 O ATOM 92 CB HIS A 6 -2.087 -2.762 0.736 1.00 1.00 C ATOM 93 CG HIS A 6 -2.187 -3.998 -0.125 1.00 1.00 C ATOM 94 ND1 HIS A 6 -1.693 -4.054 -1.416 1.00 1.00 N ATOM 95 CD2 HIS A 6 -2.729 -5.223 0.133 1.00 1.00 C ATOM 96 CE1 HIS A 6 -1.932 -5.263 -1.904 1.00 1.00 C ATOM 97 NE2 HIS A 6 -2.575 -5.985 -0.942 1.00 1.00 N ATOM 0 H HIS A 6 -4.563 -2.979 0.679 1.00 1.00 H new ATOM 0 HA HIS A 6 -2.554 -3.632 2.604 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -2.381 -1.895 0.144 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -1.046 -2.614 1.022 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -3.203 -5.522 1.056 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -1.665 -5.614 -2.890 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -2.886 -6.952 -1.034 1.00 1.00 H new ATOM 105 N ASP A 7 -3.911 -0.749 2.788 1.00 1.00 N ATOM 106 CA ASP A 7 -3.953 0.500 3.529 1.00 1.00 C ATOM 107 C ASP A 7 -3.890 0.202 5.028 1.00 1.00 C ATOM 108 O ASP A 7 -3.529 1.069 5.822 1.00 1.00 O ATOM 109 CB ASP A 7 -5.251 1.261 3.252 1.00 1.00 C ATOM 110 CG ASP A 7 -5.416 1.757 1.814 1.00 1.00 C ATOM 111 OD1 ASP A 7 -5.133 0.952 0.901 1.00 1.00 O ATOM 112 OD2 ASP A 7 -5.822 2.929 1.661 1.00 1.00 O ATOM 0 H ASP A 7 -4.751 -0.952 2.246 1.00 1.00 H new ATOM 0 HA ASP A 7 -3.104 1.107 3.214 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -6.093 0.613 3.496 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -5.303 2.118 3.924 1.00 1.00 H new ATOM 117 N SER A 8 -4.247 -1.027 5.370 1.00 1.00 N ATOM 118 CA SER A 8 -4.245 -1.447 6.761 1.00 1.00 C ATOM 119 C SER A 8 -2.807 -1.578 7.267 1.00 1.00 C ATOM 120 O SER A 8 -2.582 -1.901 8.432 1.00 1.00 O ATOM 121 CB SER A 8 -4.992 -2.771 6.937 1.00 1.00 C ATOM 122 OG SER A 8 -5.170 -3.104 8.311 1.00 1.00 O ATOM 0 H SER A 8 -4.540 -1.746 4.708 1.00 1.00 H new ATOM 0 HA SER A 8 -4.762 -0.688 7.348 1.00 1.00 H new ATOM 0 HB2 SER A 8 -5.965 -2.706 6.451 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.440 -3.568 6.439 1.00 1.00 H new ATOM 0 HG SER A 8 -4.368 -2.853 8.815 1.00 1.00 H new ATOM 128 N GLY A 9 -1.871 -1.320 6.365 1.00 1.00 N ATOM 129 CA GLY A 9 -0.461 -1.382 6.711 1.00 1.00 C ATOM 130 C GLY A 9 0.361 -0.434 5.836 1.00 1.00 C ATOM 131 O GLY A 9 1.525 -0.703 5.547 1.00 1.00 O ATOM 0 H GLY A 9 -2.062 -1.068 5.395 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -0.329 -1.120 7.761 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -0.098 -2.402 6.589 1.00 1.00 H new ATOM 135 N TYR A 10 -0.278 0.657 5.439 1.00 1.00 N ATOM 136 CA TYR A 10 0.380 1.648 4.605 1.00 1.00 C ATOM 137 C TYR A 10 -0.257 3.027 4.785 1.00 1.00 C ATOM 138 O TYR A 10 -1.456 3.194 4.570 1.00 1.00 O ATOM 139 CB TYR A 10 0.171 1.189 3.160 1.00 1.00 C ATOM 140 CG TYR A 10 0.894 2.050 2.123 1.00 1.00 C ATOM 141 CD1 TYR A 10 0.341 3.246 1.713 1.00 1.00 C ATOM 142 CD2 TYR A 10 2.099 1.631 1.597 1.00 1.00 C ATOM 143 CE1 TYR A 10 1.021 4.057 0.736 1.00 1.00 C ATOM 144 CE2 TYR A 10 2.780 2.441 0.620 1.00 1.00 C ATOM 145 CZ TYR A 10 2.207 3.614 0.238 1.00 1.00 C ATOM 146 OH TYR A 10 2.849 4.380 -0.685 1.00 1.00 O ATOM 0 H TYR A 10 -1.245 0.876 5.680 1.00 1.00 H new ATOM 0 HA TYR A 10 1.434 1.732 4.869 1.00 1.00 H new ATOM 0 HB2 TYR A 10 0.513 0.159 3.064 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -0.896 1.192 2.939 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -0.602 3.574 2.125 1.00 1.00 H new ATOM 0 HD2 TYR A 10 2.532 0.695 1.918 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.599 4.995 0.406 1.00 1.00 H new ATOM 0 HE2 TYR A 10 3.724 2.124 0.201 1.00 1.00 H new ATOM 0 HH TYR A 10 2.421 5.260 -0.734 1.00 1.00 H new ATOM 156 N GLU A 11 0.575 3.981 5.179 1.00 1.00 N ATOM 157 CA GLU A 11 0.110 5.343 5.380 1.00 1.00 C ATOM 158 C GLU A 11 0.103 6.103 4.053 1.00 1.00 C ATOM 159 O GLU A 11 0.934 5.848 3.183 1.00 1.00 O ATOM 160 CB GLU A 11 0.967 6.066 6.422 1.00 1.00 C ATOM 161 CG GLU A 11 0.204 6.235 7.737 1.00 1.00 C ATOM 162 CD GLU A 11 -0.783 7.401 7.653 1.00 1.00 C ATOM 163 OE1 GLU A 11 -1.474 7.486 6.615 1.00 1.00 O ATOM 164 OE2 GLU A 11 -0.824 8.181 8.629 1.00 1.00 O ATOM 0 H GLU A 11 1.568 3.837 5.364 1.00 1.00 H new ATOM 0 HA GLU A 11 -0.911 5.306 5.760 1.00 1.00 H new ATOM 0 HB2 GLU A 11 1.883 5.503 6.599 1.00 1.00 H new ATOM 0 HB3 GLU A 11 1.262 7.043 6.040 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.333 5.316 7.971 1.00 1.00 H new ATOM 0 HG3 GLU A 11 0.908 6.408 8.551 1.00 1.00 H new ATOM 171 N VAL A 12 -0.844 7.023 3.939 1.00 1.00 N ATOM 172 CA VAL A 12 -1.030 7.756 2.699 1.00 1.00 C ATOM 173 C VAL A 12 0.008 8.877 2.613 1.00 1.00 C ATOM 174 O VAL A 12 -0.150 9.815 1.834 1.00 1.00 O ATOM 175 CB VAL A 12 -2.470 8.266 2.603 1.00 1.00 C ATOM 176 CG1 VAL A 12 -2.682 9.481 3.507 1.00 1.00 C ATOM 177 CG2 VAL A 12 -2.842 8.588 1.155 1.00 1.00 C ATOM 0 H VAL A 12 -1.491 7.277 4.686 1.00 1.00 H new ATOM 0 HA VAL A 12 -0.873 7.101 1.842 1.00 1.00 H new ATOM 0 HB VAL A 12 -3.131 7.471 2.949 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -3.713 9.824 3.420 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -2.477 9.205 4.541 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -2.007 10.282 3.205 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -3.870 8.948 1.115 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -2.173 9.357 0.770 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -2.749 7.688 0.547 1.00 1.00 H new ATOM 187 N HIS A 13 1.046 8.742 3.425 1.00 1.00 N ATOM 188 CA HIS A 13 2.125 9.715 3.427 1.00 1.00 C ATOM 189 C HIS A 13 2.920 9.603 2.124 1.00 1.00 C ATOM 190 O HIS A 13 3.325 10.614 1.552 1.00 1.00 O ATOM 191 CB HIS A 13 3.001 9.552 4.671 1.00 1.00 C ATOM 192 CG HIS A 13 2.306 9.912 5.963 1.00 1.00 C ATOM 193 ND1 HIS A 13 2.936 10.597 6.987 1.00 1.00 N ATOM 194 CD2 HIS A 13 1.031 9.676 6.385 1.00 1.00 C ATOM 195 CE1 HIS A 13 2.069 10.760 7.976 1.00 1.00 C ATOM 196 NE2 HIS A 13 0.889 10.187 7.601 1.00 1.00 N ATOM 0 H HIS A 13 1.163 7.974 4.086 1.00 1.00 H new ATOM 0 HA HIS A 13 1.711 10.722 3.474 1.00 1.00 H new ATOM 0 HB2 HIS A 13 3.342 8.518 4.730 1.00 1.00 H new ATOM 0 HB3 HIS A 13 3.889 10.175 4.562 1.00 1.00 H new ATOM 0 HD2 HIS A 13 0.266 9.160 5.824 1.00 1.00 H new ATOM 0 HE1 HIS A 13 2.263 11.259 8.914 1.00 1.00 H new ATOM 0 HE2 HIS A 13 0.038 10.157 8.163 1.00 1.00 H new ATOM 204 N HIS A 14 3.119 8.366 1.694 1.00 1.00 N ATOM 205 CA HIS A 14 3.874 8.108 0.480 1.00 1.00 C ATOM 206 C HIS A 14 2.909 7.844 -0.678 1.00 1.00 C ATOM 207 O HIS A 14 1.826 7.296 -0.476 1.00 1.00 O ATOM 208 CB HIS A 14 4.872 6.969 0.692 1.00 1.00 C ATOM 209 CG HIS A 14 5.745 6.685 -0.507 1.00 1.00 C ATOM 210 ND1 HIS A 14 6.371 7.684 -1.232 1.00 1.00 N ATOM 211 CD2 HIS A 14 6.089 5.505 -1.100 1.00 1.00 C ATOM 212 CE1 HIS A 14 7.058 7.120 -2.215 1.00 1.00 C ATOM 213 NE2 HIS A 14 6.881 5.770 -2.132 1.00 1.00 N ATOM 0 H HIS A 14 2.770 7.531 2.165 1.00 1.00 H new ATOM 0 HA HIS A 14 4.465 8.987 0.222 1.00 1.00 H new ATOM 0 HB2 HIS A 14 5.509 7.212 1.543 1.00 1.00 H new ATOM 0 HB3 HIS A 14 4.324 6.063 0.952 1.00 1.00 H new ATOM 0 HD2 HIS A 14 5.771 4.523 -0.784 1.00 1.00 H new ATOM 0 HE1 HIS A 14 7.653 7.638 -2.952 1.00 1.00 H new ATOM 0 HE2 HIS A 14 7.290 5.078 -2.760 1.00 1.00 H new ATOM 221 N GLN A 15 3.337 8.244 -1.866 1.00 1.00 N ATOM 222 CA GLN A 15 2.520 8.068 -3.055 1.00 1.00 C ATOM 223 C GLN A 15 2.247 6.581 -3.295 1.00 1.00 C ATOM 224 O GLN A 15 3.174 5.806 -3.527 1.00 1.00 O ATOM 225 CB GLN A 15 3.183 8.708 -4.276 1.00 1.00 C ATOM 226 CG GLN A 15 3.258 10.229 -4.125 1.00 1.00 C ATOM 227 CD GLN A 15 3.865 10.874 -5.372 1.00 1.00 C ATOM 228 OE1 GLN A 15 4.744 10.329 -6.020 1.00 1.00 O ATOM 229 NE2 GLN A 15 3.350 12.064 -5.671 1.00 1.00 N ATOM 0 H GLN A 15 4.239 8.690 -2.031 1.00 1.00 H new ATOM 0 HA GLN A 15 1.567 8.572 -2.895 1.00 1.00 H new ATOM 0 HB2 GLN A 15 4.186 8.302 -4.404 1.00 1.00 H new ATOM 0 HB3 GLN A 15 2.620 8.455 -5.174 1.00 1.00 H new ATOM 0 HG2 GLN A 15 2.259 10.631 -3.953 1.00 1.00 H new ATOM 0 HG3 GLN A 15 3.858 10.482 -3.251 1.00 1.00 H new ATOM 0 HE21 GLN A 15 2.616 12.463 -5.086 1.00 1.00 H new ATOM 0 HE22 GLN A 15 3.689 12.577 -6.485 1.00 1.00 H new ATOM 238 N LYS A 16 0.972 6.229 -3.232 1.00 1.00 N ATOM 239 CA LYS A 16 0.566 4.848 -3.433 1.00 1.00 C ATOM 240 C LYS A 16 0.490 4.556 -4.933 1.00 1.00 C ATOM 241 O LYS A 16 -0.595 4.348 -5.473 1.00 1.00 O ATOM 242 CB LYS A 16 -0.735 4.557 -2.682 1.00 1.00 C ATOM 243 CG LYS A 16 -0.958 3.051 -2.533 1.00 1.00 C ATOM 244 CD LYS A 16 -2.423 2.741 -2.222 1.00 1.00 C ATOM 245 CE LYS A 16 -2.853 3.390 -0.905 1.00 1.00 C ATOM 246 NZ LYS A 16 -4.278 3.101 -0.626 1.00 1.00 N ATOM 0 H LYS A 16 0.206 6.876 -3.045 1.00 1.00 H new ATOM 0 HA LYS A 16 1.307 4.168 -3.013 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -0.702 5.022 -1.697 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -1.575 5.001 -3.217 1.00 1.00 H new ATOM 0 HG2 LYS A 16 -0.662 2.544 -3.451 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -0.324 2.663 -1.736 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -3.055 3.103 -3.033 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -2.566 1.662 -2.163 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -2.234 3.017 -0.089 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -2.697 4.468 -0.956 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -4.563 3.577 0.254 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -4.863 3.448 -1.413 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -4.410 2.075 -0.523 1.00 1.00 H new HETATM 260 N NH2 A 17 1.656 4.550 -5.562 1.00 1.00 N TER 263 NH2 A 17