USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 151 hydrogens (2 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 1 MET CE :methyl -174:sc= 0 (180deg=0) USER MOD Set 1.2: A 3 THR OG1 : rot 180:sc= 0.014 USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.187) USER MOD Single : A 13 SER OG : rot 103:sc= 1.11 USER MOD Single : A 15 LYS NZ :NH3+ 140:sc= 0.597 (180deg=-2.06!) USER MOD Single : A 16 SER OG : rot 72:sc= 0.595 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.969 -5.763 2.548 1.00 0.00 N ATOM 2 CA MET A 1 -13.177 -5.975 1.301 1.00 0.00 C ATOM 3 C MET A 1 -11.707 -5.638 1.563 1.00 0.00 C ATOM 4 O MET A 1 -11.375 -5.007 2.555 1.00 0.00 O ATOM 5 CB MET A 1 -13.768 -5.015 0.253 1.00 0.00 C ATOM 6 CG MET A 1 -13.999 -5.763 -1.064 1.00 0.00 C ATOM 7 SD MET A 1 -14.143 -4.561 -2.412 1.00 0.00 S ATOM 8 CE MET A 1 -12.943 -5.328 -3.536 1.00 0.00 C ATOM 0 H1 MET A 1 -14.967 -5.992 2.368 1.00 0.00 H new ATOM 0 H2 MET A 1 -13.602 -6.379 3.301 1.00 0.00 H new ATOM 0 H3 MET A 1 -13.890 -4.769 2.845 1.00 0.00 H new ATOM 0 HA MET A 1 -13.225 -7.009 0.959 1.00 0.00 H new ATOM 0 HB2 MET A 1 -14.708 -4.600 0.616 1.00 0.00 H new ATOM 0 HB3 MET A 1 -13.091 -4.176 0.092 1.00 0.00 H new ATOM 0 HG2 MET A 1 -13.173 -6.448 -1.257 1.00 0.00 H new ATOM 0 HG3 MET A 1 -14.905 -6.366 -1.000 1.00 0.00 H new ATOM 0 HE1 MET A 1 -12.793 -4.684 -4.402 1.00 0.00 H new ATOM 0 HE2 MET A 1 -11.994 -5.465 -3.017 1.00 0.00 H new ATOM 0 HE3 MET A 1 -13.320 -6.296 -3.865 1.00 0.00 H new ATOM 20 N ALA A 2 -10.827 -6.051 0.688 1.00 0.00 N ATOM 21 CA ALA A 2 -9.379 -5.754 0.883 1.00 0.00 C ATOM 22 C ALA A 2 -8.597 -6.027 -0.409 1.00 0.00 C ATOM 23 O ALA A 2 -8.070 -7.106 -0.609 1.00 0.00 O ATOM 24 CB ALA A 2 -8.919 -6.703 1.991 1.00 0.00 C ATOM 0 H ALA A 2 -11.050 -6.582 -0.154 1.00 0.00 H new ATOM 0 HA ALA A 2 -9.210 -4.709 1.143 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -7.860 -6.543 2.191 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -9.493 -6.509 2.897 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -9.077 -7.734 1.675 1.00 0.00 H new ATOM 30 N THR A 3 -8.513 -5.062 -1.281 1.00 0.00 N ATOM 31 CA THR A 3 -7.760 -5.255 -2.547 1.00 0.00 C ATOM 32 C THR A 3 -6.632 -4.219 -2.639 1.00 0.00 C ATOM 33 O THR A 3 -5.465 -4.551 -2.521 1.00 0.00 O ATOM 34 CB THR A 3 -8.793 -5.052 -3.661 1.00 0.00 C ATOM 35 OG1 THR A 3 -9.794 -4.133 -3.236 1.00 0.00 O ATOM 36 CG2 THR A 3 -9.447 -6.389 -4.000 1.00 0.00 C ATOM 0 H THR A 3 -8.938 -4.141 -1.168 1.00 0.00 H new ATOM 0 HA THR A 3 -7.293 -6.238 -2.616 1.00 0.00 H new ATOM 0 HB THR A 3 -8.291 -4.654 -4.543 1.00 0.00 H new ATOM 0 HG1 THR A 3 -10.449 -4.008 -3.954 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.182 -6.244 -4.792 1.00 0.00 H new ATOM 0 HG22 THR A 3 -8.685 -7.092 -4.336 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.942 -6.787 -3.114 1.00 0.00 H new ATOM 44 N LEU A 4 -6.966 -2.964 -2.829 1.00 0.00 N ATOM 45 CA LEU A 4 -5.907 -1.914 -2.913 1.00 0.00 C ATOM 46 C LEU A 4 -5.211 -1.750 -1.564 1.00 0.00 C ATOM 47 O LEU A 4 -4.011 -1.567 -1.502 1.00 0.00 O ATOM 48 CB LEU A 4 -6.636 -0.628 -3.318 1.00 0.00 C ATOM 49 CG LEU A 4 -7.690 -0.235 -2.272 1.00 0.00 C ATOM 50 CD1 LEU A 4 -7.108 0.813 -1.322 1.00 0.00 C ATOM 51 CD2 LEU A 4 -8.913 0.353 -2.975 1.00 0.00 C ATOM 0 H LEU A 4 -7.923 -2.625 -2.929 1.00 0.00 H new ATOM 0 HA LEU A 4 -5.131 -2.173 -3.633 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.915 0.181 -3.433 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.116 -0.768 -4.287 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.980 -1.121 -1.706 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.858 1.089 -0.581 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.234 0.401 -0.817 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.816 1.696 -1.890 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.661 0.632 -2.232 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.617 1.236 -3.541 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.334 -0.389 -3.653 1.00 0.00 H new ATOM 63 N GLU A 5 -5.939 -1.832 -0.482 1.00 0.00 N ATOM 64 CA GLU A 5 -5.293 -1.699 0.859 1.00 0.00 C ATOM 65 C GLU A 5 -4.235 -2.797 1.028 1.00 0.00 C ATOM 66 O GLU A 5 -3.334 -2.688 1.837 1.00 0.00 O ATOM 67 CB GLU A 5 -6.415 -1.863 1.899 1.00 0.00 C ATOM 68 CG GLU A 5 -7.301 -3.064 1.547 1.00 0.00 C ATOM 69 CD GLU A 5 -8.628 -2.570 0.980 1.00 0.00 C ATOM 70 OE1 GLU A 5 -9.485 -2.204 1.757 1.00 0.00 O ATOM 71 OE2 GLU A 5 -8.763 -2.569 -0.230 1.00 0.00 O ATOM 0 H GLU A 5 -6.947 -1.984 -0.467 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.795 -0.737 0.976 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.983 -2.000 2.890 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.019 -0.957 1.937 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.797 -3.700 0.819 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.477 -3.672 2.434 1.00 0.00 H new ATOM 78 N LYS A 6 -4.329 -3.848 0.249 1.00 0.00 N ATOM 79 CA LYS A 6 -3.322 -4.947 0.351 1.00 0.00 C ATOM 80 C LYS A 6 -2.109 -4.610 -0.512 1.00 0.00 C ATOM 81 O LYS A 6 -0.984 -4.928 -0.164 1.00 0.00 O ATOM 82 CB LYS A 6 -4.022 -6.202 -0.173 1.00 0.00 C ATOM 83 CG LYS A 6 -3.779 -7.381 0.779 1.00 0.00 C ATOM 84 CD LYS A 6 -2.783 -8.360 0.157 1.00 0.00 C ATOM 85 CE LYS A 6 -3.224 -9.801 0.451 1.00 0.00 C ATOM 86 NZ LYS A 6 -3.013 -10.548 -0.815 1.00 0.00 N ATOM 0 H LYS A 6 -5.058 -3.991 -0.450 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.969 -5.089 1.373 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.092 -6.017 -0.269 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.650 -6.446 -1.168 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.396 -7.016 1.732 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.720 -7.890 0.988 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.724 -8.200 -0.920 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.786 -8.185 0.560 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.639 -10.232 1.263 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.269 -9.836 0.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.295 -11.540 -0.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.588 -10.122 -1.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.008 -10.506 -1.080 1.00 0.00 H new ATOM 100 N LEU A 7 -2.323 -3.951 -1.623 1.00 0.00 N ATOM 101 CA LEU A 7 -1.178 -3.563 -2.493 1.00 0.00 C ATOM 102 C LEU A 7 -0.242 -2.623 -1.708 1.00 0.00 C ATOM 103 O LEU A 7 0.896 -2.423 -2.078 1.00 0.00 O ATOM 104 CB LEU A 7 -1.800 -2.864 -3.721 1.00 0.00 C ATOM 105 CG LEU A 7 -1.827 -1.343 -3.531 1.00 0.00 C ATOM 106 CD1 LEU A 7 -0.520 -0.736 -4.053 1.00 0.00 C ATOM 107 CD2 LEU A 7 -3.005 -0.747 -4.310 1.00 0.00 C ATOM 0 H LEU A 7 -3.242 -3.666 -1.963 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.578 -4.416 -2.810 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.227 -3.113 -4.614 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.814 -3.233 -3.879 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.938 -1.117 -2.470 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.541 0.345 -3.917 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.322 -1.155 -3.501 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.410 -0.966 -5.113 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.022 0.334 -4.173 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.894 -0.977 -5.370 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.938 -1.174 -3.942 1.00 0.00 H new ATOM 119 N MET A 8 -0.711 -2.063 -0.612 1.00 0.00 N ATOM 120 CA MET A 8 0.163 -1.160 0.195 1.00 0.00 C ATOM 121 C MET A 8 1.205 -2.003 0.923 1.00 0.00 C ATOM 122 O MET A 8 2.394 -1.764 0.811 1.00 0.00 O ATOM 123 CB MET A 8 -0.764 -0.464 1.196 1.00 0.00 C ATOM 124 CG MET A 8 -1.645 0.547 0.465 1.00 0.00 C ATOM 125 SD MET A 8 -0.628 1.924 -0.117 1.00 0.00 S ATOM 126 CE MET A 8 -1.650 2.385 -1.534 1.00 0.00 C ATOM 0 H MET A 8 -1.655 -2.194 -0.248 1.00 0.00 H new ATOM 0 HA MET A 8 0.690 -0.430 -0.419 1.00 0.00 H new ATOM 0 HB2 MET A 8 -1.385 -1.201 1.705 1.00 0.00 H new ATOM 0 HB3 MET A 8 -0.175 0.040 1.962 1.00 0.00 H new ATOM 0 HG2 MET A 8 -2.144 0.068 -0.377 1.00 0.00 H new ATOM 0 HG3 MET A 8 -2.426 0.914 1.131 1.00 0.00 H new ATOM 0 HE1 MET A 8 -1.198 3.233 -2.048 1.00 0.00 H new ATOM 0 HE2 MET A 8 -1.723 1.541 -2.220 1.00 0.00 H new ATOM 0 HE3 MET A 8 -2.647 2.659 -1.190 1.00 0.00 H new ATOM 136 N LYS A 9 0.772 -3.015 1.639 1.00 0.00 N ATOM 137 CA LYS A 9 1.744 -3.904 2.333 1.00 0.00 C ATOM 138 C LYS A 9 2.637 -4.522 1.266 1.00 0.00 C ATOM 139 O LYS A 9 3.834 -4.608 1.420 1.00 0.00 O ATOM 140 CB LYS A 9 0.891 -4.969 3.043 1.00 0.00 C ATOM 141 CG LYS A 9 1.600 -5.445 4.314 1.00 0.00 C ATOM 142 CD LYS A 9 0.683 -6.408 5.083 1.00 0.00 C ATOM 143 CE LYS A 9 1.035 -6.393 6.577 1.00 0.00 C ATOM 144 NZ LYS A 9 2.389 -7.004 6.670 1.00 0.00 N ATOM 0 H LYS A 9 -0.210 -3.259 1.769 1.00 0.00 H new ATOM 0 HA LYS A 9 2.379 -3.391 3.055 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.086 -4.556 3.294 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.718 -5.813 2.375 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.535 -5.944 4.057 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.856 -4.591 4.941 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.359 -6.119 4.944 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.789 -7.418 4.687 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.035 -5.377 6.971 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.307 -6.960 7.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.581 -7.275 7.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.431 -7.849 6.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.103 -6.316 6.355 1.00 0.00 H new ATOM 158 N ALA A 10 2.044 -4.895 0.163 1.00 0.00 N ATOM 159 CA ALA A 10 2.828 -5.457 -0.981 1.00 0.00 C ATOM 160 C ALA A 10 3.921 -4.502 -1.319 1.00 0.00 C ATOM 161 O ALA A 10 5.100 -4.789 -1.260 1.00 0.00 O ATOM 162 CB ALA A 10 1.890 -5.396 -2.178 1.00 0.00 C ATOM 0 H ALA A 10 1.039 -4.834 0.002 1.00 0.00 H new ATOM 0 HA ALA A 10 3.211 -6.450 -0.747 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.397 -5.793 -3.058 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.000 -5.990 -1.973 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.601 -4.361 -2.361 1.00 0.00 H new ATOM 168 N PHE A 11 3.480 -3.360 -1.730 1.00 0.00 N ATOM 169 CA PHE A 11 4.382 -2.311 -2.148 1.00 0.00 C ATOM 170 C PHE A 11 5.383 -1.982 -1.086 1.00 0.00 C ATOM 171 O PHE A 11 6.556 -2.070 -1.303 1.00 0.00 O ATOM 172 CB PHE A 11 3.520 -1.106 -2.356 1.00 0.00 C ATOM 173 CG PHE A 11 4.450 -0.039 -2.777 1.00 0.00 C ATOM 174 CD1 PHE A 11 4.843 0.025 -4.097 1.00 0.00 C ATOM 175 CD2 PHE A 11 4.915 0.864 -1.836 1.00 0.00 C ATOM 176 CE1 PHE A 11 5.724 1.030 -4.512 1.00 0.00 C ATOM 177 CE2 PHE A 11 5.804 1.874 -2.233 1.00 0.00 C ATOM 178 CZ PHE A 11 6.200 1.961 -3.579 1.00 0.00 C ATOM 0 H PHE A 11 2.491 -3.117 -1.790 1.00 0.00 H new ATOM 0 HA PHE A 11 4.931 -2.621 -3.037 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.761 -1.290 -3.116 1.00 0.00 H new ATOM 0 HB3 PHE A 11 2.995 -0.833 -1.440 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.472 -0.698 -4.808 1.00 0.00 H new ATOM 0 HD2 PHE A 11 4.596 0.792 -0.807 1.00 0.00 H new ATOM 0 HE1 PHE A 11 6.035 1.088 -5.545 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.182 2.581 -1.509 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.872 2.746 -3.894 1.00 0.00 H new ATOM 188 N GLU A 12 4.944 -1.549 0.046 1.00 0.00 N ATOM 189 CA GLU A 12 5.930 -1.175 1.074 1.00 0.00 C ATOM 190 C GLU A 12 6.897 -2.357 1.280 1.00 0.00 C ATOM 191 O GLU A 12 8.102 -2.190 1.349 1.00 0.00 O ATOM 192 CB GLU A 12 5.118 -0.850 2.323 1.00 0.00 C ATOM 193 CG GLU A 12 4.573 0.578 2.215 1.00 0.00 C ATOM 194 CD GLU A 12 5.540 1.544 2.894 1.00 0.00 C ATOM 195 OE1 GLU A 12 6.498 1.945 2.258 1.00 0.00 O ATOM 196 OE2 GLU A 12 5.313 1.863 4.046 1.00 0.00 O ATOM 0 H GLU A 12 3.963 -1.438 0.303 1.00 0.00 H new ATOM 0 HA GLU A 12 6.542 -0.315 0.803 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.296 -1.558 2.431 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.742 -0.947 3.212 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.444 0.851 1.168 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.591 0.640 2.684 1.00 0.00 H new ATOM 203 N SER A 13 6.368 -3.559 1.306 1.00 0.00 N ATOM 204 CA SER A 13 7.245 -4.771 1.417 1.00 0.00 C ATOM 205 C SER A 13 8.165 -4.844 0.175 1.00 0.00 C ATOM 206 O SER A 13 9.196 -5.487 0.185 1.00 0.00 O ATOM 207 CB SER A 13 6.283 -5.966 1.450 1.00 0.00 C ATOM 208 OG SER A 13 5.523 -5.923 2.655 1.00 0.00 O ATOM 0 H SER A 13 5.368 -3.753 1.255 1.00 0.00 H new ATOM 0 HA SER A 13 7.883 -4.752 2.301 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.619 -5.938 0.586 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.842 -6.900 1.392 1.00 0.00 H new ATOM 0 HG SER A 13 4.621 -5.591 2.461 1.00 0.00 H new ATOM 214 N LEU A 14 7.790 -4.157 -0.874 1.00 0.00 N ATOM 215 CA LEU A 14 8.599 -4.107 -2.134 1.00 0.00 C ATOM 216 C LEU A 14 9.485 -2.860 -2.062 1.00 0.00 C ATOM 217 O LEU A 14 10.649 -2.881 -2.413 1.00 0.00 O ATOM 218 CB LEU A 14 7.515 -4.088 -3.255 1.00 0.00 C ATOM 219 CG LEU A 14 7.847 -3.165 -4.452 1.00 0.00 C ATOM 220 CD1 LEU A 14 7.759 -1.704 -4.027 1.00 0.00 C ATOM 221 CD2 LEU A 14 9.240 -3.464 -5.010 1.00 0.00 C ATOM 0 H LEU A 14 6.929 -3.611 -0.911 1.00 0.00 H new ATOM 0 HA LEU A 14 9.285 -4.936 -2.311 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.374 -5.104 -3.624 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.567 -3.772 -2.821 1.00 0.00 H new ATOM 0 HG LEU A 14 7.117 -3.356 -5.239 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.994 -1.063 -4.877 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.750 -1.487 -3.677 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.470 -1.516 -3.223 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.446 -2.800 -5.850 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.986 -3.305 -4.231 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.282 -4.500 -5.347 1.00 0.00 H new ATOM 233 N LYS A 15 8.959 -1.809 -1.508 1.00 0.00 N ATOM 234 CA LYS A 15 9.740 -0.579 -1.285 1.00 0.00 C ATOM 235 C LYS A 15 10.949 -1.005 -0.462 1.00 0.00 C ATOM 236 O LYS A 15 12.081 -0.652 -0.723 1.00 0.00 O ATOM 237 CB LYS A 15 8.744 0.256 -0.478 1.00 0.00 C ATOM 238 CG LYS A 15 9.402 0.894 0.730 1.00 0.00 C ATOM 239 CD LYS A 15 10.072 2.209 0.318 1.00 0.00 C ATOM 240 CE LYS A 15 9.111 3.389 0.528 1.00 0.00 C ATOM 241 NZ LYS A 15 8.668 3.302 1.950 1.00 0.00 N ATOM 0 H LYS A 15 7.990 -1.756 -1.193 1.00 0.00 H new ATOM 0 HA LYS A 15 10.108 -0.038 -2.157 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.319 1.032 -1.114 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.918 -0.376 -0.152 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.659 1.081 1.505 1.00 0.00 H new ATOM 0 HG3 LYS A 15 10.142 0.215 1.154 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.979 2.362 0.904 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.373 2.159 -0.728 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.608 4.339 0.330 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.261 3.327 -0.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.624 4.257 2.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.726 2.863 1.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.344 2.725 2.490 1.00 0.00 H new ATOM 255 N SER A 16 10.651 -1.816 0.509 1.00 0.00 N ATOM 256 CA SER A 16 11.671 -2.417 1.416 1.00 0.00 C ATOM 257 C SER A 16 12.996 -2.671 0.690 1.00 0.00 C ATOM 258 O SER A 16 14.034 -2.147 1.053 1.00 0.00 O ATOM 259 CB SER A 16 11.035 -3.758 1.784 1.00 0.00 C ATOM 260 OG SER A 16 10.140 -3.585 2.884 1.00 0.00 O ATOM 0 H SER A 16 9.695 -2.102 0.723 1.00 0.00 H new ATOM 0 HA SER A 16 11.908 -1.773 2.263 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.498 -4.163 0.927 1.00 0.00 H new ATOM 0 HB3 SER A 16 11.810 -4.479 2.044 1.00 0.00 H new ATOM 0 HG SER A 16 9.338 -3.109 2.582 1.00 0.00 H new ATOM 266 N PHE A 17 12.963 -3.495 -0.319 1.00 0.00 N ATOM 267 CA PHE A 17 14.201 -3.833 -1.075 1.00 0.00 C ATOM 268 C PHE A 17 14.361 -2.944 -2.315 1.00 0.00 C ATOM 269 O PHE A 17 15.130 -3.250 -3.206 1.00 0.00 O ATOM 270 CB PHE A 17 14.024 -5.309 -1.466 1.00 0.00 C ATOM 271 CG PHE A 17 12.744 -5.531 -2.230 1.00 0.00 C ATOM 272 CD1 PHE A 17 12.586 -5.002 -3.511 1.00 0.00 C ATOM 273 CD2 PHE A 17 11.720 -6.278 -1.650 1.00 0.00 C ATOM 274 CE1 PHE A 17 11.400 -5.215 -4.211 1.00 0.00 C ATOM 275 CE2 PHE A 17 10.535 -6.499 -2.348 1.00 0.00 C ATOM 276 CZ PHE A 17 10.373 -5.967 -3.636 1.00 0.00 C ATOM 0 H PHE A 17 12.118 -3.956 -0.657 1.00 0.00 H new ATOM 0 HA PHE A 17 15.101 -3.669 -0.482 1.00 0.00 H new ATOM 0 HB2 PHE A 17 14.871 -5.629 -2.073 1.00 0.00 H new ATOM 0 HB3 PHE A 17 14.024 -5.926 -0.568 1.00 0.00 H new ATOM 0 HD1 PHE A 17 13.383 -4.428 -3.960 1.00 0.00 H new ATOM 0 HD2 PHE A 17 11.846 -6.686 -0.658 1.00 0.00 H new ATOM 0 HE1 PHE A 17 11.275 -4.798 -5.199 1.00 0.00 H new ATOM 0 HE2 PHE A 17 9.742 -7.079 -1.899 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.457 -6.138 -4.181 1.00 0.00 H new HETATM 286 N NH2 A 18 13.676 -1.843 -2.416 1.00 0.00 N TER 289 NH2 A 18