USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=9 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 N :NH3+ -155:sc= 0.0189 (180deg=0) USER MOD Set 1.2: A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -156:sc= -0.103 (180deg=-0.885) USER MOD Single : A 6 LYS NZ :NH3+ 159:sc= 1.03 (180deg=0.301) USER MOD Single : A 8 MET CE :methyl -149:sc= -0.356 (180deg=-1.68!) USER MOD Single : A 9 LYS NZ :NH3+ -166:sc= 1.13 (180deg=0.574) USER MOD Single : A 13 SER OG : rot 88:sc= 0.968 USER MOD Single : A 15 LYS NZ :NH3+ 147:sc= -0.0285 (180deg=-0.419) USER MOD Single : A 16 SER OG : rot 78:sc= 0.0538 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.651 -1.603 -7.096 1.00 0.00 N ATOM 2 CA MET A 1 -12.321 -0.186 -6.760 1.00 0.00 C ATOM 3 C MET A 1 -11.122 -0.150 -5.803 1.00 0.00 C ATOM 4 O MET A 1 -10.280 -1.033 -5.831 1.00 0.00 O ATOM 5 CB MET A 1 -13.576 0.383 -6.089 1.00 0.00 C ATOM 6 CG MET A 1 -13.885 1.769 -6.665 1.00 0.00 C ATOM 7 SD MET A 1 -15.260 2.506 -5.747 1.00 0.00 S ATOM 8 CE MET A 1 -16.561 1.372 -6.307 1.00 0.00 C ATOM 0 H1 MET A 1 -13.137 -1.638 -8.015 1.00 0.00 H new ATOM 0 H2 MET A 1 -11.775 -2.161 -7.146 1.00 0.00 H new ATOM 0 H3 MET A 1 -13.272 -1.999 -6.361 1.00 0.00 H new ATOM 0 HA MET A 1 -12.049 0.397 -7.640 1.00 0.00 H new ATOM 0 HB2 MET A 1 -14.422 -0.286 -6.251 1.00 0.00 H new ATOM 0 HB3 MET A 1 -13.425 0.451 -5.012 1.00 0.00 H new ATOM 0 HG2 MET A 1 -13.004 2.408 -6.598 1.00 0.00 H new ATOM 0 HG3 MET A 1 -14.140 1.688 -7.722 1.00 0.00 H new ATOM 0 HE1 MET A 1 -17.531 1.862 -6.223 1.00 0.00 H new ATOM 0 HE2 MET A 1 -16.382 1.097 -7.346 1.00 0.00 H new ATOM 0 HE3 MET A 1 -16.553 0.475 -5.688 1.00 0.00 H new ATOM 20 N ALA A 2 -11.030 0.844 -4.948 1.00 0.00 N ATOM 21 CA ALA A 2 -9.878 0.910 -3.994 1.00 0.00 C ATOM 22 C ALA A 2 -10.055 -0.142 -2.888 1.00 0.00 C ATOM 23 O ALA A 2 -10.096 0.173 -1.713 1.00 0.00 O ATOM 24 CB ALA A 2 -9.919 2.330 -3.417 1.00 0.00 C ATOM 0 H ALA A 2 -11.701 1.609 -4.871 1.00 0.00 H new ATOM 0 HA ALA A 2 -8.922 0.703 -4.475 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -9.103 2.458 -2.706 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -9.813 3.054 -4.225 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -10.870 2.489 -2.909 1.00 0.00 H new ATOM 30 N THR A 3 -10.172 -1.386 -3.262 1.00 0.00 N ATOM 31 CA THR A 3 -10.363 -2.473 -2.257 1.00 0.00 C ATOM 32 C THR A 3 -9.055 -3.245 -2.037 1.00 0.00 C ATOM 33 O THR A 3 -8.891 -3.921 -1.036 1.00 0.00 O ATOM 34 CB THR A 3 -11.441 -3.388 -2.865 1.00 0.00 C ATOM 35 OG1 THR A 3 -12.332 -2.619 -3.679 1.00 0.00 O ATOM 36 CG2 THR A 3 -12.226 -4.072 -1.743 1.00 0.00 C ATOM 0 H THR A 3 -10.143 -1.701 -4.232 1.00 0.00 H new ATOM 0 HA THR A 3 -10.658 -2.084 -1.282 1.00 0.00 H new ATOM 0 HB THR A 3 -10.960 -4.146 -3.483 1.00 0.00 H new ATOM 0 HG1 THR A 3 -13.014 -3.208 -4.064 1.00 0.00 H new ATOM 0 HG21 THR A 3 -12.989 -4.720 -2.175 1.00 0.00 H new ATOM 0 HG22 THR A 3 -11.546 -4.668 -1.134 1.00 0.00 H new ATOM 0 HG23 THR A 3 -12.703 -3.316 -1.119 1.00 0.00 H new ATOM 44 N LEU A 4 -8.125 -3.154 -2.957 1.00 0.00 N ATOM 45 CA LEU A 4 -6.829 -3.888 -2.801 1.00 0.00 C ATOM 46 C LEU A 4 -5.872 -3.101 -1.890 1.00 0.00 C ATOM 47 O LEU A 4 -4.718 -2.909 -2.215 1.00 0.00 O ATOM 48 CB LEU A 4 -6.257 -4.003 -4.228 1.00 0.00 C ATOM 49 CG LEU A 4 -6.816 -5.250 -4.935 1.00 0.00 C ATOM 50 CD1 LEU A 4 -6.296 -6.515 -4.247 1.00 0.00 C ATOM 51 CD2 LEU A 4 -8.347 -5.244 -4.887 1.00 0.00 C ATOM 0 H LEU A 4 -8.208 -2.602 -3.811 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.964 -4.866 -2.340 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.509 -3.110 -4.800 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.169 -4.058 -4.187 1.00 0.00 H new ATOM 0 HG LEU A 4 -6.488 -5.237 -5.974 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.695 -7.394 -4.752 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.207 -6.533 -4.294 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.615 -6.519 -3.205 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.730 -6.131 -5.391 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.678 -5.244 -3.849 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.723 -4.352 -5.388 1.00 0.00 H new ATOM 63 N GLU A 5 -6.342 -2.645 -0.753 1.00 0.00 N ATOM 64 CA GLU A 5 -5.460 -1.866 0.181 1.00 0.00 C ATOM 65 C GLU A 5 -4.218 -2.683 0.572 1.00 0.00 C ATOM 66 O GLU A 5 -3.159 -2.135 0.819 1.00 0.00 O ATOM 67 CB GLU A 5 -6.324 -1.562 1.418 1.00 0.00 C ATOM 68 CG GLU A 5 -7.058 -2.823 1.885 1.00 0.00 C ATOM 69 CD GLU A 5 -6.677 -3.127 3.327 1.00 0.00 C ATOM 70 OE1 GLU A 5 -7.265 -2.534 4.210 1.00 0.00 O ATOM 71 OE2 GLU A 5 -5.801 -3.944 3.531 1.00 0.00 O ATOM 0 H GLU A 5 -7.300 -2.778 -0.429 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.095 -0.952 -0.287 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.695 -1.181 2.223 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.046 -0.781 1.181 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -8.136 -2.680 1.805 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -6.799 -3.666 1.244 1.00 0.00 H new ATOM 78 N LYS A 6 -4.338 -3.984 0.632 1.00 0.00 N ATOM 79 CA LYS A 6 -3.164 -4.831 1.010 1.00 0.00 C ATOM 80 C LYS A 6 -1.993 -4.571 0.066 1.00 0.00 C ATOM 81 O LYS A 6 -0.842 -4.609 0.472 1.00 0.00 O ATOM 82 CB LYS A 6 -3.644 -6.274 0.877 1.00 0.00 C ATOM 83 CG LYS A 6 -3.361 -7.039 2.178 1.00 0.00 C ATOM 84 CD LYS A 6 -4.620 -7.051 3.063 1.00 0.00 C ATOM 85 CE LYS A 6 -4.245 -6.764 4.526 1.00 0.00 C ATOM 86 NZ LYS A 6 -3.892 -5.320 4.564 1.00 0.00 N ATOM 0 H LYS A 6 -5.197 -4.498 0.436 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.815 -4.611 2.019 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.712 -6.293 0.658 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.139 -6.759 0.042 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.056 -8.060 1.950 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.534 -6.571 2.713 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.329 -6.303 2.709 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.115 -8.019 2.990 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.077 -6.983 5.196 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.406 -7.383 4.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.972 -4.969 5.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.916 -5.192 4.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.541 -4.788 3.950 1.00 0.00 H new ATOM 100 N LEU A 7 -2.280 -4.296 -1.179 1.00 0.00 N ATOM 101 CA LEU A 7 -1.193 -4.014 -2.164 1.00 0.00 C ATOM 102 C LEU A 7 -0.260 -2.919 -1.628 1.00 0.00 C ATOM 103 O LEU A 7 0.870 -2.800 -2.068 1.00 0.00 O ATOM 104 CB LEU A 7 -1.908 -3.554 -3.454 1.00 0.00 C ATOM 105 CG LEU A 7 -1.961 -2.015 -3.547 1.00 0.00 C ATOM 106 CD1 LEU A 7 -0.697 -1.499 -4.244 1.00 0.00 C ATOM 107 CD2 LEU A 7 -3.188 -1.590 -4.360 1.00 0.00 C ATOM 0 H LEU A 7 -3.226 -4.254 -1.559 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.572 -4.890 -2.349 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.388 -3.955 -4.324 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.921 -3.957 -3.475 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.024 -1.598 -2.542 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.736 -0.412 -4.309 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.182 -1.797 -3.672 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.637 -1.921 -5.247 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.223 -0.502 -4.424 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.123 -2.011 -5.363 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.092 -1.954 -3.872 1.00 0.00 H new ATOM 119 N MET A 8 -0.712 -2.128 -0.679 1.00 0.00 N ATOM 120 CA MET A 8 0.163 -1.053 -0.126 1.00 0.00 C ATOM 121 C MET A 8 1.259 -1.688 0.731 1.00 0.00 C ATOM 122 O MET A 8 2.428 -1.476 0.483 1.00 0.00 O ATOM 123 CB MET A 8 -0.775 -0.115 0.671 1.00 0.00 C ATOM 124 CG MET A 8 -0.472 -0.157 2.174 1.00 0.00 C ATOM 125 SD MET A 8 -1.385 1.161 3.014 1.00 0.00 S ATOM 126 CE MET A 8 -0.483 2.545 2.289 1.00 0.00 C ATOM 0 H MET A 8 -1.644 -2.184 -0.269 1.00 0.00 H new ATOM 0 HA MET A 8 0.681 -0.477 -0.893 1.00 0.00 H new ATOM 0 HB2 MET A 8 -0.665 0.906 0.306 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.812 -0.405 0.500 1.00 0.00 H new ATOM 0 HG2 MET A 8 -0.753 -1.127 2.585 1.00 0.00 H new ATOM 0 HG3 MET A 8 0.598 -0.037 2.343 1.00 0.00 H new ATOM 0 HE1 MET A 8 -0.456 3.373 2.998 1.00 0.00 H new ATOM 0 HE2 MET A 8 0.535 2.234 2.056 1.00 0.00 H new ATOM 0 HE3 MET A 8 -0.983 2.866 1.375 1.00 0.00 H new ATOM 136 N LYS A 9 0.906 -2.500 1.704 1.00 0.00 N ATOM 137 CA LYS A 9 1.962 -3.171 2.518 1.00 0.00 C ATOM 138 C LYS A 9 2.767 -4.058 1.583 1.00 0.00 C ATOM 139 O LYS A 9 3.977 -4.144 1.683 1.00 0.00 O ATOM 140 CB LYS A 9 1.232 -3.990 3.598 1.00 0.00 C ATOM 141 CG LYS A 9 2.204 -4.351 4.735 1.00 0.00 C ATOM 142 CD LYS A 9 2.872 -3.089 5.303 1.00 0.00 C ATOM 143 CE LYS A 9 1.875 -2.314 6.178 1.00 0.00 C ATOM 144 NZ LYS A 9 1.421 -1.146 5.360 1.00 0.00 N ATOM 0 H LYS A 9 -0.055 -2.722 1.963 1.00 0.00 H new ATOM 0 HA LYS A 9 2.646 -2.472 3.000 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.393 -3.418 3.994 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.819 -4.899 3.160 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.666 -4.871 5.528 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.966 -5.036 4.364 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.747 -3.365 5.892 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.222 -2.455 4.488 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.031 -2.944 6.458 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.346 -1.982 7.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.935 -0.461 5.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.245 -0.691 4.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.767 -1.473 4.620 1.00 0.00 H new ATOM 158 N ALA A 10 2.098 -4.658 0.634 1.00 0.00 N ATOM 159 CA ALA A 10 2.800 -5.487 -0.391 1.00 0.00 C ATOM 160 C ALA A 10 3.867 -4.645 -1.003 1.00 0.00 C ATOM 161 O ALA A 10 5.051 -4.907 -0.934 1.00 0.00 O ATOM 162 CB ALA A 10 1.784 -5.691 -1.505 1.00 0.00 C ATOM 0 H ALA A 10 1.085 -4.609 0.524 1.00 0.00 H new ATOM 0 HA ALA A 10 3.195 -6.409 0.036 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.229 -6.293 -2.297 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.907 -6.203 -1.109 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.487 -4.723 -1.909 1.00 0.00 H new ATOM 168 N PHE A 11 3.393 -3.617 -1.625 1.00 0.00 N ATOM 169 CA PHE A 11 4.259 -2.680 -2.299 1.00 0.00 C ATOM 170 C PHE A 11 5.312 -2.164 -1.370 1.00 0.00 C ATOM 171 O PHE A 11 6.467 -2.261 -1.641 1.00 0.00 O ATOM 172 CB PHE A 11 3.369 -1.540 -2.677 1.00 0.00 C ATOM 173 CG PHE A 11 4.265 -0.484 -3.181 1.00 0.00 C ATOM 174 CD1 PHE A 11 4.808 -0.598 -4.450 1.00 0.00 C ATOM 175 CD2 PHE A 11 4.564 0.582 -2.359 1.00 0.00 C ATOM 176 CE1 PHE A 11 5.672 0.395 -4.923 1.00 0.00 C ATOM 177 CE2 PHE A 11 5.426 1.586 -2.816 1.00 0.00 C ATOM 178 CZ PHE A 11 5.980 1.495 -4.106 1.00 0.00 C ATOM 0 H PHE A 11 2.399 -3.394 -1.686 1.00 0.00 H new ATOM 0 HA PHE A 11 4.759 -3.146 -3.148 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.650 -1.841 -3.440 1.00 0.00 H new ATOM 0 HB3 PHE A 11 2.795 -1.190 -1.819 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.566 -1.448 -5.070 1.00 0.00 H new ATOM 0 HD2 PHE A 11 4.136 0.642 -1.369 1.00 0.00 H new ATOM 0 HE1 PHE A 11 6.100 0.316 -5.911 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.665 2.427 -2.181 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.641 2.269 -4.467 1.00 0.00 H new ATOM 188 N GLU A 12 4.920 -1.585 -0.288 1.00 0.00 N ATOM 189 CA GLU A 12 5.934 -1.041 0.632 1.00 0.00 C ATOM 190 C GLU A 12 6.968 -2.148 0.912 1.00 0.00 C ATOM 191 O GLU A 12 8.166 -1.943 0.806 1.00 0.00 O ATOM 192 CB GLU A 12 5.173 -0.649 1.902 1.00 0.00 C ATOM 193 CG GLU A 12 4.280 0.575 1.641 1.00 0.00 C ATOM 194 CD GLU A 12 3.469 0.888 2.901 1.00 0.00 C ATOM 195 OE1 GLU A 12 2.882 -0.029 3.453 1.00 0.00 O ATOM 196 OE2 GLU A 12 3.460 2.035 3.308 1.00 0.00 O ATOM 0 H GLU A 12 3.949 -1.464 -0.000 1.00 0.00 H new ATOM 0 HA GLU A 12 6.467 -0.179 0.231 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.562 -1.486 2.240 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.879 -0.427 2.702 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.892 1.434 1.366 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.611 0.379 0.803 1.00 0.00 H new ATOM 203 N SER A 13 6.498 -3.338 1.206 1.00 0.00 N ATOM 204 CA SER A 13 7.429 -4.490 1.424 1.00 0.00 C ATOM 205 C SER A 13 8.207 -4.776 0.124 1.00 0.00 C ATOM 206 O SER A 13 9.235 -5.413 0.134 1.00 0.00 O ATOM 207 CB SER A 13 6.522 -5.670 1.774 1.00 0.00 C ATOM 208 OG SER A 13 5.924 -5.440 3.045 1.00 0.00 O ATOM 0 H SER A 13 5.507 -3.561 1.304 1.00 0.00 H new ATOM 0 HA SER A 13 8.162 -4.296 2.208 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.751 -5.790 1.013 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.099 -6.595 1.792 1.00 0.00 H new ATOM 0 HG SER A 13 5.094 -4.932 2.929 1.00 0.00 H new ATOM 214 N LEU A 14 7.707 -4.284 -0.982 1.00 0.00 N ATOM 215 CA LEU A 14 8.366 -4.460 -2.312 1.00 0.00 C ATOM 216 C LEU A 14 9.226 -3.219 -2.580 1.00 0.00 C ATOM 217 O LEU A 14 10.321 -3.300 -3.098 1.00 0.00 O ATOM 218 CB LEU A 14 7.166 -4.652 -3.278 1.00 0.00 C ATOM 219 CG LEU A 14 7.369 -4.019 -4.659 1.00 0.00 C ATOM 220 CD1 LEU A 14 7.339 -2.513 -4.530 1.00 0.00 C ATOM 221 CD2 LEU A 14 8.687 -4.455 -5.288 1.00 0.00 C ATOM 0 H LEU A 14 6.839 -3.749 -1.018 1.00 0.00 H new ATOM 0 HA LEU A 14 9.051 -5.302 -2.409 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.980 -5.719 -3.403 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.273 -4.224 -2.821 1.00 0.00 H new ATOM 0 HG LEU A 14 6.562 -4.356 -5.309 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.483 -2.061 -5.511 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.376 -2.202 -4.125 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.136 -2.189 -3.861 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.796 -3.986 -6.266 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.514 -4.152 -4.646 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.695 -5.539 -5.402 1.00 0.00 H new ATOM 233 N LYS A 15 8.764 -2.086 -2.137 1.00 0.00 N ATOM 234 CA LYS A 15 9.534 -0.833 -2.238 1.00 0.00 C ATOM 235 C LYS A 15 10.862 -1.120 -1.557 1.00 0.00 C ATOM 236 O LYS A 15 11.935 -0.802 -2.033 1.00 0.00 O ATOM 237 CB LYS A 15 8.658 0.124 -1.417 1.00 0.00 C ATOM 238 CG LYS A 15 9.505 0.957 -0.466 1.00 0.00 C ATOM 239 CD LYS A 15 9.036 2.418 -0.494 1.00 0.00 C ATOM 240 CE LYS A 15 10.247 3.353 -0.687 1.00 0.00 C ATOM 241 NZ LYS A 15 10.721 3.114 -2.085 1.00 0.00 N ATOM 0 H LYS A 15 7.851 -1.981 -1.695 1.00 0.00 H new ATOM 0 HA LYS A 15 9.741 -0.440 -3.233 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.104 0.781 -2.087 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.922 -0.446 -0.850 1.00 0.00 H new ATOM 0 HG2 LYS A 15 9.428 0.560 0.546 1.00 0.00 H new ATOM 0 HG3 LYS A 15 10.555 0.897 -0.753 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.320 2.564 -1.303 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.521 2.662 0.435 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.964 4.396 -0.542 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.032 3.132 0.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.103 3.998 -2.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 11.465 2.387 -2.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.925 2.791 -2.671 1.00 0.00 H new ATOM 255 N SER A 16 10.736 -1.758 -0.434 1.00 0.00 N ATOM 256 CA SER A 16 11.896 -2.189 0.392 1.00 0.00 C ATOM 257 C SER A 16 13.083 -2.634 -0.471 1.00 0.00 C ATOM 258 O SER A 16 14.178 -2.110 -0.359 1.00 0.00 O ATOM 259 CB SER A 16 11.335 -3.391 1.154 1.00 0.00 C ATOM 260 OG SER A 16 10.744 -2.939 2.367 1.00 0.00 O ATOM 0 H SER A 16 9.832 -2.011 -0.035 1.00 0.00 H new ATOM 0 HA SER A 16 12.276 -1.387 1.024 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.594 -3.910 0.545 1.00 0.00 H new ATOM 0 HB3 SER A 16 12.130 -4.106 1.367 1.00 0.00 H new ATOM 0 HG SER A 16 9.865 -2.549 2.177 1.00 0.00 H new ATOM 266 N PHE A 17 12.871 -3.607 -1.312 1.00 0.00 N ATOM 267 CA PHE A 17 13.969 -4.121 -2.175 1.00 0.00 C ATOM 268 C PHE A 17 13.849 -3.571 -3.599 1.00 0.00 C ATOM 269 O PHE A 17 12.959 -2.805 -3.900 1.00 0.00 O ATOM 270 CB PHE A 17 13.793 -5.646 -2.158 1.00 0.00 C ATOM 271 CG PHE A 17 12.412 -6.037 -2.617 1.00 0.00 C ATOM 272 CD1 PHE A 17 12.044 -5.859 -3.952 1.00 0.00 C ATOM 273 CD2 PHE A 17 11.504 -6.576 -1.705 1.00 0.00 C ATOM 274 CE1 PHE A 17 10.776 -6.232 -4.377 1.00 0.00 C ATOM 275 CE2 PHE A 17 10.228 -6.948 -2.130 1.00 0.00 C ATOM 276 CZ PHE A 17 9.860 -6.774 -3.471 1.00 0.00 C ATOM 0 H PHE A 17 11.973 -4.073 -1.439 1.00 0.00 H new ATOM 0 HA PHE A 17 14.952 -3.816 -1.817 1.00 0.00 H new ATOM 0 HB2 PHE A 17 14.539 -6.109 -2.804 1.00 0.00 H new ATOM 0 HB3 PHE A 17 13.965 -6.024 -1.150 1.00 0.00 H new ATOM 0 HD1 PHE A 17 12.745 -5.432 -4.653 1.00 0.00 H new ATOM 0 HD2 PHE A 17 11.788 -6.705 -0.671 1.00 0.00 H new ATOM 0 HE1 PHE A 17 10.496 -6.103 -5.412 1.00 0.00 H new ATOM 0 HE2 PHE A 17 9.525 -7.369 -1.427 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.872 -7.058 -3.803 1.00 0.00 H new HETATM 286 N NH2 A 18 14.718 -3.933 -4.500 1.00 0.00 N TER 289 NH2 A 18