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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -115:sc= 1.27 (180deg=-0.177) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl -164:sc= -0.0736 (180deg=-0.275) USER MOD Single : A 9 LYS NZ :NH3+ -178:sc= 1.32 (180deg=1.27) USER MOD Single : A 13 SER OG : rot 98:sc= 1.12 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -14.991 -0.431 5.828 1.00 0.00 N ATOM 2 CA MET A 1 -13.652 -1.084 5.926 1.00 0.00 C ATOM 3 C MET A 1 -13.014 -1.195 4.538 1.00 0.00 C ATOM 4 O MET A 1 -13.329 -2.081 3.769 1.00 0.00 O ATOM 5 CB MET A 1 -13.929 -2.473 6.504 1.00 0.00 C ATOM 6 CG MET A 1 -14.474 -2.334 7.929 1.00 0.00 C ATOM 7 SD MET A 1 -16.284 -2.377 7.892 1.00 0.00 S ATOM 8 CE MET A 1 -16.559 -1.824 9.594 1.00 0.00 C ATOM 0 H1 MET A 1 -14.969 0.482 6.326 1.00 0.00 H new ATOM 0 H2 MET A 1 -15.228 -0.274 4.828 1.00 0.00 H new ATOM 0 H3 MET A 1 -15.709 -1.045 6.262 1.00 0.00 H new ATOM 0 HA MET A 1 -12.960 -0.516 6.548 1.00 0.00 H new ATOM 0 HB2 MET A 1 -14.648 -3.002 5.878 1.00 0.00 H new ATOM 0 HB3 MET A 1 -13.014 -3.065 6.509 1.00 0.00 H new ATOM 0 HG2 MET A 1 -14.093 -3.141 8.555 1.00 0.00 H new ATOM 0 HG3 MET A 1 -14.131 -1.399 8.371 1.00 0.00 H new ATOM 0 HE1 MET A 1 -17.630 -1.777 9.793 1.00 0.00 H new ATOM 0 HE2 MET A 1 -16.092 -2.526 10.285 1.00 0.00 H new ATOM 0 HE3 MET A 1 -16.121 -0.835 9.731 1.00 0.00 H new ATOM 20 N ALA A 2 -12.118 -0.301 4.216 1.00 0.00 N ATOM 21 CA ALA A 2 -11.457 -0.351 2.879 1.00 0.00 C ATOM 22 C ALA A 2 -9.964 -0.650 3.039 1.00 0.00 C ATOM 23 O ALA A 2 -9.479 -1.681 2.617 1.00 0.00 O ATOM 24 CB ALA A 2 -11.665 1.041 2.282 1.00 0.00 C ATOM 0 H ALA A 2 -11.815 0.462 4.821 1.00 0.00 H new ATOM 0 HA ALA A 2 -11.871 -1.133 2.242 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -11.206 1.086 1.294 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -12.732 1.244 2.195 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -11.205 1.787 2.930 1.00 0.00 H new ATOM 30 N THR A 3 -9.232 0.248 3.649 1.00 0.00 N ATOM 31 CA THR A 3 -7.765 0.025 3.843 1.00 0.00 C ATOM 32 C THR A 3 -7.095 -0.321 2.511 1.00 0.00 C ATOM 33 O THR A 3 -6.285 -1.224 2.429 1.00 0.00 O ATOM 34 CB THR A 3 -7.664 -1.149 4.820 1.00 0.00 C ATOM 35 OG1 THR A 3 -8.556 -0.939 5.905 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.232 -1.256 5.347 1.00 0.00 C ATOM 0 H THR A 3 -9.587 1.128 4.022 1.00 0.00 H new ATOM 0 HA THR A 3 -7.263 0.914 4.224 1.00 0.00 H new ATOM 0 HB THR A 3 -7.929 -2.073 4.306 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.493 -1.691 6.530 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.162 -2.092 6.042 1.00 0.00 H new ATOM 0 HG22 THR A 3 -5.549 -1.419 4.513 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.964 -0.333 5.861 1.00 0.00 H new ATOM 44 N LEU A 4 -7.427 0.390 1.469 1.00 0.00 N ATOM 45 CA LEU A 4 -6.813 0.108 0.146 1.00 0.00 C ATOM 46 C LEU A 4 -5.462 0.812 0.034 1.00 0.00 C ATOM 47 O LEU A 4 -4.454 0.187 -0.226 1.00 0.00 O ATOM 48 CB LEU A 4 -7.801 0.661 -0.882 1.00 0.00 C ATOM 49 CG LEU A 4 -9.034 -0.243 -0.943 1.00 0.00 C ATOM 50 CD1 LEU A 4 -10.249 0.580 -1.373 1.00 0.00 C ATOM 51 CD2 LEU A 4 -8.792 -1.363 -1.957 1.00 0.00 C ATOM 0 H LEU A 4 -8.100 1.157 1.479 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.629 -0.956 -0.006 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.094 1.675 -0.611 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.329 0.716 -1.863 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.218 -0.675 0.041 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -11.128 -0.064 -1.417 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.420 1.380 -0.652 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.066 1.012 -2.357 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.669 -2.009 -2.002 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.609 -0.930 -2.940 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.925 -1.949 -1.652 1.00 0.00 H new ATOM 63 N GLU A 5 -5.425 2.103 0.236 1.00 0.00 N ATOM 64 CA GLU A 5 -4.122 2.824 0.145 1.00 0.00 C ATOM 65 C GLU A 5 -3.130 2.195 1.117 1.00 0.00 C ATOM 66 O GLU A 5 -1.957 2.070 0.829 1.00 0.00 O ATOM 67 CB GLU A 5 -4.428 4.273 0.530 1.00 0.00 C ATOM 68 CG GLU A 5 -4.559 5.121 -0.735 1.00 0.00 C ATOM 69 CD GLU A 5 -4.131 6.560 -0.433 1.00 0.00 C ATOM 70 OE1 GLU A 5 -4.576 7.091 0.570 1.00 0.00 O ATOM 71 OE2 GLU A 5 -3.365 7.103 -1.212 1.00 0.00 O ATOM 0 H GLU A 5 -6.233 2.685 0.458 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.679 2.770 -0.850 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.351 4.319 1.109 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.634 4.667 1.164 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.939 4.705 -1.530 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.589 5.104 -1.092 1.00 0.00 H new ATOM 78 N LYS A 6 -3.602 1.765 2.255 1.00 0.00 N ATOM 79 CA LYS A 6 -2.693 1.106 3.226 1.00 0.00 C ATOM 80 C LYS A 6 -2.144 -0.179 2.599 1.00 0.00 C ATOM 81 O LYS A 6 -1.183 -0.754 3.074 1.00 0.00 O ATOM 82 CB LYS A 6 -3.562 0.787 4.446 1.00 0.00 C ATOM 83 CG LYS A 6 -2.848 1.248 5.718 1.00 0.00 C ATOM 84 CD LYS A 6 -2.799 2.777 5.752 1.00 0.00 C ATOM 85 CE LYS A 6 -2.604 3.250 7.194 1.00 0.00 C ATOM 86 NZ LYS A 6 -3.462 4.461 7.318 1.00 0.00 N ATOM 0 H LYS A 6 -4.575 1.843 2.551 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.843 1.730 3.502 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.528 1.285 4.358 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.759 -0.284 4.495 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.370 0.871 6.597 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.837 0.841 5.748 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.984 3.139 5.126 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.722 3.190 5.344 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.901 2.480 7.906 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.559 3.484 7.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.383 4.845 8.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.151 5.178 6.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.452 4.206 7.127 1.00 0.00 H new ATOM 100 N LEU A 7 -2.748 -0.628 1.524 1.00 0.00 N ATOM 101 CA LEU A 7 -2.269 -1.862 0.855 1.00 0.00 C ATOM 102 C LEU A 7 -1.319 -1.488 -0.292 1.00 0.00 C ATOM 103 O LEU A 7 -0.463 -2.258 -0.680 1.00 0.00 O ATOM 104 CB LEU A 7 -3.552 -2.558 0.355 1.00 0.00 C ATOM 105 CG LEU A 7 -3.761 -2.328 -1.147 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.961 -3.366 -1.937 1.00 0.00 C ATOM 107 CD2 LEU A 7 -5.249 -2.472 -1.482 1.00 0.00 C ATOM 0 H LEU A 7 -3.555 -0.185 1.085 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.702 -2.523 1.511 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.490 -3.627 0.556 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.412 -2.179 0.906 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.422 -1.327 -1.412 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.109 -3.204 -3.005 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.902 -3.268 -1.698 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.302 -4.367 -1.672 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.399 -2.309 -2.549 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.586 -3.474 -1.217 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.822 -1.736 -0.918 1.00 0.00 H new ATOM 119 N MET A 8 -1.469 -0.305 -0.829 1.00 0.00 N ATOM 120 CA MET A 8 -0.590 0.139 -1.942 1.00 0.00 C ATOM 121 C MET A 8 0.637 0.861 -1.387 1.00 0.00 C ATOM 122 O MET A 8 1.757 0.589 -1.773 1.00 0.00 O ATOM 123 CB MET A 8 -1.452 1.096 -2.768 1.00 0.00 C ATOM 124 CG MET A 8 -1.298 0.773 -4.257 1.00 0.00 C ATOM 125 SD MET A 8 -2.699 -0.233 -4.809 1.00 0.00 S ATOM 126 CE MET A 8 -1.753 -1.703 -5.274 1.00 0.00 C ATOM 0 H MET A 8 -2.171 0.376 -0.538 1.00 0.00 H new ATOM 0 HA MET A 8 -0.223 -0.695 -2.539 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.497 1.006 -2.473 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.154 2.127 -2.577 1.00 0.00 H new ATOM 0 HG2 MET A 8 -1.249 1.695 -4.836 1.00 0.00 H new ATOM 0 HG3 MET A 8 -0.364 0.239 -4.429 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.368 -2.348 -5.901 1.00 0.00 H new ATOM 0 HE2 MET A 8 -0.862 -1.403 -5.826 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.458 -2.245 -4.376 1.00 0.00 H new ATOM 136 N LYS A 9 0.435 1.781 -0.480 1.00 0.00 N ATOM 137 CA LYS A 9 1.591 2.523 0.106 1.00 0.00 C ATOM 138 C LYS A 9 2.638 1.538 0.634 1.00 0.00 C ATOM 139 O LYS A 9 3.806 1.851 0.722 1.00 0.00 O ATOM 140 CB LYS A 9 1.001 3.346 1.255 1.00 0.00 C ATOM 141 CG LYS A 9 1.163 4.837 0.952 1.00 0.00 C ATOM 142 CD LYS A 9 -0.099 5.359 0.265 1.00 0.00 C ATOM 143 CE LYS A 9 0.281 6.438 -0.752 1.00 0.00 C ATOM 144 NZ LYS A 9 -0.746 7.504 -0.586 1.00 0.00 N ATOM 0 H LYS A 9 -0.480 2.051 -0.120 1.00 0.00 H new ATOM 0 HA LYS A 9 2.089 3.154 -0.630 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.054 3.103 1.386 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.504 3.097 2.190 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.342 5.389 1.875 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.031 4.996 0.312 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.619 4.541 -0.234 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.786 5.768 1.006 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.283 6.823 -0.563 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.278 6.042 -1.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.572 8.264 -1.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.692 7.103 -0.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.692 7.891 0.378 1.00 0.00 H new ATOM 158 N ALA A 10 2.225 0.350 0.983 1.00 0.00 N ATOM 159 CA ALA A 10 3.194 -0.653 1.503 1.00 0.00 C ATOM 160 C ALA A 10 4.061 -1.195 0.367 1.00 0.00 C ATOM 161 O ALA A 10 5.238 -1.434 0.534 1.00 0.00 O ATOM 162 CB ALA A 10 2.331 -1.769 2.093 1.00 0.00 C ATOM 0 H ALA A 10 1.257 0.032 0.930 1.00 0.00 H new ATOM 0 HA ALA A 10 3.871 -0.224 2.242 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.974 -2.550 2.499 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.706 -1.364 2.889 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.697 -2.190 1.313 1.00 0.00 H new ATOM 168 N PHE A 11 3.491 -1.398 -0.787 1.00 0.00 N ATOM 169 CA PHE A 11 4.290 -1.933 -1.922 1.00 0.00 C ATOM 170 C PHE A 11 5.302 -0.891 -2.407 1.00 0.00 C ATOM 171 O PHE A 11 6.186 -1.189 -3.186 1.00 0.00 O ATOM 172 CB PHE A 11 3.263 -2.242 -3.014 1.00 0.00 C ATOM 173 CG PHE A 11 2.174 -3.158 -2.483 1.00 0.00 C ATOM 174 CD1 PHE A 11 2.378 -3.919 -1.320 1.00 0.00 C ATOM 175 CD2 PHE A 11 0.953 -3.242 -3.162 1.00 0.00 C ATOM 176 CE1 PHE A 11 1.363 -4.756 -0.842 1.00 0.00 C ATOM 177 CE2 PHE A 11 -0.060 -4.080 -2.685 1.00 0.00 C ATOM 178 CZ PHE A 11 0.144 -4.836 -1.525 1.00 0.00 C ATOM 0 H PHE A 11 2.509 -1.217 -0.993 1.00 0.00 H new ATOM 0 HA PHE A 11 4.866 -2.815 -1.641 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.820 -1.314 -3.377 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.758 -2.712 -3.864 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.319 -3.858 -0.794 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.793 -2.658 -4.056 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.520 -5.340 0.053 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -1.000 -4.144 -3.212 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.640 -5.481 -1.157 1.00 0.00 H new ATOM 188 N GLU A 12 5.177 0.329 -1.959 1.00 0.00 N ATOM 189 CA GLU A 12 6.131 1.386 -2.404 1.00 0.00 C ATOM 190 C GLU A 12 6.861 1.998 -1.205 1.00 0.00 C ATOM 191 O GLU A 12 8.041 2.285 -1.263 1.00 0.00 O ATOM 192 CB GLU A 12 5.253 2.442 -3.071 1.00 0.00 C ATOM 193 CG GLU A 12 5.478 2.424 -4.582 1.00 0.00 C ATOM 194 CD GLU A 12 6.482 3.512 -4.966 1.00 0.00 C ATOM 195 OE1 GLU A 12 6.386 4.599 -4.418 1.00 0.00 O ATOM 196 OE2 GLU A 12 7.329 3.242 -5.800 1.00 0.00 O ATOM 0 H GLU A 12 4.458 0.639 -1.306 1.00 0.00 H new ATOM 0 HA GLU A 12 6.896 0.989 -3.072 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.204 2.249 -2.848 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.488 3.428 -2.671 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.849 1.447 -4.893 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.534 2.587 -5.102 1.00 0.00 H new ATOM 203 N SER A 13 6.157 2.225 -0.130 1.00 0.00 N ATOM 204 CA SER A 13 6.794 2.846 1.066 1.00 0.00 C ATOM 205 C SER A 13 7.560 1.812 1.890 1.00 0.00 C ATOM 206 O SER A 13 8.486 2.143 2.604 1.00 0.00 O ATOM 207 CB SER A 13 5.641 3.432 1.877 1.00 0.00 C ATOM 208 OG SER A 13 4.762 4.132 1.007 1.00 0.00 O ATOM 0 H SER A 13 5.166 2.007 -0.028 1.00 0.00 H new ATOM 0 HA SER A 13 7.522 3.604 0.779 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.103 2.637 2.393 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.026 4.106 2.643 1.00 0.00 H new ATOM 0 HG SER A 13 4.001 3.558 0.780 1.00 0.00 H new ATOM 214 N LEU A 14 7.182 0.568 1.805 1.00 0.00 N ATOM 215 CA LEU A 14 7.898 -0.483 2.599 1.00 0.00 C ATOM 216 C LEU A 14 9.411 -0.391 2.363 1.00 0.00 C ATOM 217 O LEU A 14 10.162 -0.012 3.241 1.00 0.00 O ATOM 218 CB LEU A 14 7.350 -1.820 2.091 1.00 0.00 C ATOM 219 CG LEU A 14 8.125 -2.977 2.727 1.00 0.00 C ATOM 220 CD1 LEU A 14 7.890 -2.983 4.239 1.00 0.00 C ATOM 221 CD2 LEU A 14 7.641 -4.302 2.134 1.00 0.00 C ATOM 0 H LEU A 14 6.414 0.229 1.226 1.00 0.00 H new ATOM 0 HA LEU A 14 7.739 -0.365 3.671 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.291 -1.904 2.333 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.434 -1.868 1.005 1.00 0.00 H new ATOM 0 HG LEU A 14 9.189 -2.853 2.525 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.443 -3.807 4.690 1.00 0.00 H new ATOM 0 HD12 LEU A 14 8.234 -2.040 4.664 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.826 -3.106 4.441 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.192 -5.126 2.586 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.577 -4.424 2.336 1.00 0.00 H new ATOM 0 HD23 LEU A 14 7.809 -4.301 1.057 1.00 0.00 H new ATOM 233 N LYS A 15 9.863 -0.735 1.186 1.00 0.00 N ATOM 234 CA LYS A 15 11.327 -0.667 0.902 1.00 0.00 C ATOM 235 C LYS A 15 11.587 0.023 -0.442 1.00 0.00 C ATOM 236 O LYS A 15 12.615 0.639 -0.641 1.00 0.00 O ATOM 237 CB LYS A 15 11.788 -2.123 0.853 1.00 0.00 C ATOM 238 CG LYS A 15 13.302 -2.188 1.084 1.00 0.00 C ATOM 239 CD LYS A 15 13.971 -2.892 -0.098 1.00 0.00 C ATOM 240 CE LYS A 15 15.486 -2.918 0.114 1.00 0.00 C ATOM 241 NZ LYS A 15 16.065 -2.948 -1.257 1.00 0.00 N ATOM 0 H LYS A 15 9.284 -1.059 0.411 1.00 0.00 H new ATOM 0 HA LYS A 15 11.862 -0.091 1.657 1.00 0.00 H new ATOM 0 HB2 LYS A 15 11.268 -2.706 1.613 1.00 0.00 H new ATOM 0 HB3 LYS A 15 11.537 -2.563 -0.112 1.00 0.00 H new ATOM 0 HG2 LYS A 15 13.706 -1.182 1.198 1.00 0.00 H new ATOM 0 HG3 LYS A 15 13.516 -2.724 2.009 1.00 0.00 H new ATOM 0 HD2 LYS A 15 13.589 -3.908 -0.193 1.00 0.00 H new ATOM 0 HD3 LYS A 15 13.732 -2.373 -1.026 1.00 0.00 H new ATOM 0 HE2 LYS A 15 15.823 -2.040 0.666 1.00 0.00 H new ATOM 0 HE3 LYS A 15 15.789 -3.792 0.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 17.103 -2.967 -1.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 15.732 -3.798 -1.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 15.765 -2.100 -1.779 1.00 0.00 H new ATOM 255 N SER A 16 10.668 -0.079 -1.366 1.00 0.00 N ATOM 256 CA SER A 16 10.866 0.565 -2.697 1.00 0.00 C ATOM 257 C SER A 16 11.031 2.082 -2.553 1.00 0.00 C ATOM 258 O SER A 16 11.466 2.754 -3.469 1.00 0.00 O ATOM 259 CB SER A 16 9.601 0.238 -3.490 1.00 0.00 C ATOM 260 OG SER A 16 9.961 -0.127 -4.815 1.00 0.00 O ATOM 0 H SER A 16 9.787 -0.582 -1.256 1.00 0.00 H new ATOM 0 HA SER A 16 11.767 0.201 -3.191 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.057 -0.576 -3.011 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.934 1.100 -3.506 1.00 0.00 H new ATOM 0 HG SER A 16 9.153 -0.339 -5.327 1.00 0.00 H new ATOM 266 N PHE A 17 10.683 2.631 -1.417 1.00 0.00 N ATOM 267 CA PHE A 17 10.817 4.107 -1.221 1.00 0.00 C ATOM 268 C PHE A 17 12.224 4.579 -1.612 1.00 0.00 C ATOM 269 O PHE A 17 13.205 3.919 -1.327 1.00 0.00 O ATOM 270 CB PHE A 17 10.556 4.340 0.274 1.00 0.00 C ATOM 271 CG PHE A 17 11.721 3.831 1.096 1.00 0.00 C ATOM 272 CD1 PHE A 17 12.842 4.645 1.295 1.00 0.00 C ATOM 273 CD2 PHE A 17 11.677 2.550 1.659 1.00 0.00 C ATOM 274 CE1 PHE A 17 13.920 4.179 2.057 1.00 0.00 C ATOM 275 CE2 PHE A 17 12.755 2.085 2.422 1.00 0.00 C ATOM 276 CZ PHE A 17 13.876 2.898 2.620 1.00 0.00 C ATOM 0 H PHE A 17 10.311 2.121 -0.616 1.00 0.00 H new ATOM 0 HA PHE A 17 10.120 4.667 -1.844 1.00 0.00 H new ATOM 0 HB2 PHE A 17 10.406 5.403 0.463 1.00 0.00 H new ATOM 0 HB3 PHE A 17 9.640 3.831 0.574 1.00 0.00 H new ATOM 0 HD1 PHE A 17 12.875 5.633 0.860 1.00 0.00 H new ATOM 0 HD2 PHE A 17 10.813 1.921 1.505 1.00 0.00 H new ATOM 0 HE1 PHE A 17 14.785 4.807 2.210 1.00 0.00 H new ATOM 0 HE2 PHE A 17 12.721 1.098 2.858 1.00 0.00 H new ATOM 0 HZ PHE A 17 14.708 2.537 3.207 1.00 0.00 H new HETATM 286 N NH2 A 18 12.364 5.704 -2.258 1.00 0.00 N TER 289 NH2 A 18