USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=8 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+ 150:sc= 0.0339 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.151 USER MOD Single : A 6 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.157) USER MOD Single : A 8 MET CE :methyl 172:sc= 0 (180deg=-0.0994) USER MOD Single : A 9 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.557) USER MOD Single : A 13 SER OG : rot 92:sc= 0.474 USER MOD Single : A 15 LYS NZ :NH3+ -111:sc=-0.00299 (180deg=-0.28) USER MOD Single : A 16 SER OG : rot 80:sc= 0.533 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.308 4.343 -3.631 1.00 0.00 N ATOM 2 CA MET A 1 -10.866 2.972 -3.457 1.00 0.00 C ATOM 3 C MET A 1 -10.170 2.265 -2.292 1.00 0.00 C ATOM 4 O MET A 1 -9.136 2.702 -1.815 1.00 0.00 O ATOM 5 CB MET A 1 -10.568 2.241 -4.768 1.00 0.00 C ATOM 6 CG MET A 1 -11.807 2.255 -5.665 1.00 0.00 C ATOM 7 SD MET A 1 -11.729 0.853 -6.804 1.00 0.00 S ATOM 8 CE MET A 1 -13.467 0.870 -7.308 1.00 0.00 C ATOM 0 H1 MET A 1 -10.368 4.618 -4.632 1.00 0.00 H new ATOM 0 H2 MET A 1 -10.853 5.015 -3.054 1.00 0.00 H new ATOM 0 H3 MET A 1 -9.313 4.354 -3.328 1.00 0.00 H new ATOM 0 HA MET A 1 -11.933 2.993 -3.236 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.733 2.719 -5.279 1.00 0.00 H new ATOM 0 HB3 MET A 1 -10.269 1.213 -4.562 1.00 0.00 H new ATOM 0 HG2 MET A 1 -12.711 2.197 -5.059 1.00 0.00 H new ATOM 0 HG3 MET A 1 -11.857 3.190 -6.223 1.00 0.00 H new ATOM 0 HE1 MET A 1 -13.646 0.069 -8.025 1.00 0.00 H new ATOM 0 HE2 MET A 1 -14.101 0.722 -6.434 1.00 0.00 H new ATOM 0 HE3 MET A 1 -13.703 1.829 -7.769 1.00 0.00 H new ATOM 20 N ALA A 2 -10.725 1.172 -1.835 1.00 0.00 N ATOM 21 CA ALA A 2 -10.099 0.421 -0.706 1.00 0.00 C ATOM 22 C ALA A 2 -10.312 -1.086 -0.895 1.00 0.00 C ATOM 23 O ALA A 2 -10.615 -1.805 0.039 1.00 0.00 O ATOM 24 CB ALA A 2 -10.823 0.915 0.547 1.00 0.00 C ATOM 0 H ALA A 2 -11.588 0.766 -2.197 1.00 0.00 H new ATOM 0 HA ALA A 2 -9.023 0.584 -0.644 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -10.419 0.409 1.424 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -10.679 1.990 0.650 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -11.888 0.698 0.461 1.00 0.00 H new ATOM 30 N THR A 3 -10.154 -1.569 -2.095 1.00 0.00 N ATOM 31 CA THR A 3 -10.339 -3.026 -2.356 1.00 0.00 C ATOM 32 C THR A 3 -8.979 -3.727 -2.312 1.00 0.00 C ATOM 33 O THR A 3 -8.777 -4.657 -1.554 1.00 0.00 O ATOM 34 CB THR A 3 -10.968 -3.106 -3.758 1.00 0.00 C ATOM 35 OG1 THR A 3 -10.682 -1.911 -4.489 1.00 0.00 O ATOM 36 CG2 THR A 3 -12.485 -3.265 -3.623 1.00 0.00 C ATOM 0 H THR A 3 -9.903 -1.014 -2.913 1.00 0.00 H new ATOM 0 HA THR A 3 -10.971 -3.515 -1.615 1.00 0.00 H new ATOM 0 HB THR A 3 -10.551 -3.961 -4.290 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.084 -1.969 -5.381 1.00 0.00 H new ATOM 0 HG21 THR A 3 -12.935 -3.322 -4.614 1.00 0.00 H new ATOM 0 HG22 THR A 3 -12.707 -4.178 -3.071 1.00 0.00 H new ATOM 0 HG23 THR A 3 -12.894 -2.408 -3.088 1.00 0.00 H new ATOM 44 N LEU A 4 -8.035 -3.278 -3.098 1.00 0.00 N ATOM 45 CA LEU A 4 -6.683 -3.915 -3.075 1.00 0.00 C ATOM 46 C LEU A 4 -5.759 -3.203 -2.077 1.00 0.00 C ATOM 47 O LEU A 4 -4.561 -3.400 -2.100 1.00 0.00 O ATOM 48 CB LEU A 4 -6.127 -3.753 -4.490 1.00 0.00 C ATOM 49 CG LEU A 4 -6.513 -4.963 -5.343 1.00 0.00 C ATOM 50 CD1 LEU A 4 -6.431 -4.595 -6.824 1.00 0.00 C ATOM 51 CD2 LEU A 4 -5.551 -6.121 -5.053 1.00 0.00 C ATOM 0 H LEU A 4 -8.140 -2.502 -3.752 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.747 -4.960 -2.770 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.516 -2.840 -4.941 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.042 -3.653 -4.455 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.532 -5.265 -5.100 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.706 -5.459 -7.429 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.115 -3.772 -7.033 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.413 -4.291 -7.068 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.826 -6.983 -5.661 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.532 -5.817 -5.294 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.610 -6.387 -3.998 1.00 0.00 H new ATOM 63 N GLU A 5 -6.306 -2.373 -1.218 1.00 0.00 N ATOM 64 CA GLU A 5 -5.480 -1.622 -0.210 1.00 0.00 C ATOM 65 C GLU A 5 -4.337 -2.478 0.355 1.00 0.00 C ATOM 66 O GLU A 5 -3.259 -1.982 0.608 1.00 0.00 O ATOM 67 CB GLU A 5 -6.460 -1.228 0.915 1.00 0.00 C ATOM 68 CG GLU A 5 -7.519 -2.323 1.129 1.00 0.00 C ATOM 69 CD GLU A 5 -7.562 -2.707 2.600 1.00 0.00 C ATOM 70 OE1 GLU A 5 -6.651 -3.379 3.042 1.00 0.00 O ATOM 71 OE2 GLU A 5 -8.510 -2.337 3.261 1.00 0.00 O ATOM 0 H GLU A 5 -7.306 -2.180 -1.171 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.005 -0.756 -0.671 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.909 -1.063 1.841 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.950 -0.287 0.663 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -8.497 -1.966 0.807 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.282 -3.196 0.521 1.00 0.00 H new ATOM 78 N LYS A 6 -4.557 -3.754 0.549 1.00 0.00 N ATOM 79 CA LYS A 6 -3.474 -4.634 1.099 1.00 0.00 C ATOM 80 C LYS A 6 -2.219 -4.544 0.241 1.00 0.00 C ATOM 81 O LYS A 6 -1.114 -4.699 0.730 1.00 0.00 O ATOM 82 CB LYS A 6 -4.041 -6.051 1.054 1.00 0.00 C ATOM 83 CG LYS A 6 -3.651 -6.810 2.332 1.00 0.00 C ATOM 84 CD LYS A 6 -4.743 -6.649 3.396 1.00 0.00 C ATOM 85 CE LYS A 6 -5.511 -7.969 3.545 1.00 0.00 C ATOM 86 NZ LYS A 6 -6.292 -8.115 2.285 1.00 0.00 N ATOM 0 H LYS A 6 -5.439 -4.227 0.351 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.191 -4.337 2.109 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.126 -6.015 0.959 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.661 -6.577 0.178 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.505 -7.866 2.106 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.703 -6.432 2.713 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.298 -6.366 4.350 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.426 -5.848 3.113 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.828 -8.807 3.684 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.168 -7.946 4.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.023 -8.843 2.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.744 -7.208 2.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.655 -8.395 1.512 1.00 0.00 H new ATOM 100 N LEU A 7 -2.372 -4.299 -1.029 1.00 0.00 N ATOM 101 CA LEU A 7 -1.177 -4.190 -1.908 1.00 0.00 C ATOM 102 C LEU A 7 -0.216 -3.118 -1.368 1.00 0.00 C ATOM 103 O LEU A 7 0.935 -3.073 -1.750 1.00 0.00 O ATOM 104 CB LEU A 7 -1.710 -3.819 -3.303 1.00 0.00 C ATOM 105 CG LEU A 7 -2.032 -2.323 -3.387 1.00 0.00 C ATOM 106 CD1 LEU A 7 -0.772 -1.547 -3.772 1.00 0.00 C ATOM 107 CD2 LEU A 7 -3.109 -2.092 -4.445 1.00 0.00 C ATOM 0 H LEU A 7 -3.270 -4.170 -1.495 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.612 -5.121 -1.946 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.970 -4.079 -4.060 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.606 -4.400 -3.521 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.390 -1.977 -2.417 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.004 -0.484 -3.831 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.001 -1.709 -3.019 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.412 -1.894 -4.741 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.338 -1.028 -4.505 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.749 -2.441 -5.413 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.010 -2.642 -4.173 1.00 0.00 H new ATOM 119 N MET A 8 -0.667 -2.258 -0.480 1.00 0.00 N ATOM 120 CA MET A 8 0.242 -1.213 0.059 1.00 0.00 C ATOM 121 C MET A 8 1.319 -1.865 0.927 1.00 0.00 C ATOM 122 O MET A 8 2.485 -1.558 0.788 1.00 0.00 O ATOM 123 CB MET A 8 -0.649 -0.238 0.853 1.00 0.00 C ATOM 124 CG MET A 8 -1.210 -0.887 2.124 1.00 0.00 C ATOM 125 SD MET A 8 -0.112 -0.525 3.514 1.00 0.00 S ATOM 126 CE MET A 8 -1.062 -1.384 4.786 1.00 0.00 C ATOM 0 H MET A 8 -1.619 -2.241 -0.113 1.00 0.00 H new ATOM 0 HA MET A 8 0.771 -0.672 -0.726 1.00 0.00 H new ATOM 0 HB2 MET A 8 -0.071 0.647 1.121 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.472 0.098 0.222 1.00 0.00 H new ATOM 0 HG2 MET A 8 -2.211 -0.508 2.328 1.00 0.00 H new ATOM 0 HG3 MET A 8 -1.299 -1.965 1.987 1.00 0.00 H new ATOM 0 HE1 MET A 8 -0.489 -1.410 5.713 1.00 0.00 H new ATOM 0 HE2 MET A 8 -2.002 -0.859 4.955 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.270 -2.403 4.459 1.00 0.00 H new ATOM 136 N LYS A 9 0.962 -2.798 1.781 1.00 0.00 N ATOM 137 CA LYS A 9 2.005 -3.481 2.592 1.00 0.00 C ATOM 138 C LYS A 9 2.883 -4.251 1.621 1.00 0.00 C ATOM 139 O LYS A 9 4.095 -4.207 1.686 1.00 0.00 O ATOM 140 CB LYS A 9 1.240 -4.415 3.537 1.00 0.00 C ATOM 141 CG LYS A 9 2.225 -5.180 4.428 1.00 0.00 C ATOM 142 CD LYS A 9 2.229 -4.579 5.839 1.00 0.00 C ATOM 143 CE LYS A 9 2.467 -5.681 6.880 1.00 0.00 C ATOM 144 NZ LYS A 9 3.757 -6.323 6.495 1.00 0.00 N ATOM 0 H LYS A 9 0.004 -3.108 1.945 1.00 0.00 H new ATOM 0 HA LYS A 9 2.640 -2.811 3.172 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.552 -3.837 4.154 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.638 -5.117 2.960 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.946 -6.233 4.473 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.227 -5.133 4.001 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.007 -3.820 5.917 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.278 -4.083 6.034 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.521 -5.265 7.886 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.652 -6.405 6.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.175 -6.788 7.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.585 -7.031 5.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.412 -5.599 6.137 1.00 0.00 H new ATOM 158 N ALA A 10 2.253 -4.904 0.686 1.00 0.00 N ATOM 159 CA ALA A 10 2.987 -5.648 -0.376 1.00 0.00 C ATOM 160 C ALA A 10 3.998 -4.735 -0.990 1.00 0.00 C ATOM 161 O ALA A 10 5.194 -4.928 -0.926 1.00 0.00 O ATOM 162 CB ALA A 10 1.951 -5.880 -1.472 1.00 0.00 C ATOM 0 H ALA A 10 1.237 -4.955 0.611 1.00 0.00 H new ATOM 0 HA ALA A 10 3.454 -6.551 0.017 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.410 -6.425 -2.297 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.121 -6.461 -1.071 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.581 -4.920 -1.832 1.00 0.00 H new ATOM 168 N PHE A 11 3.458 -3.748 -1.619 1.00 0.00 N ATOM 169 CA PHE A 11 4.248 -2.760 -2.317 1.00 0.00 C ATOM 170 C PHE A 11 5.270 -2.135 -1.420 1.00 0.00 C ATOM 171 O PHE A 11 6.437 -2.128 -1.722 1.00 0.00 O ATOM 172 CB PHE A 11 3.254 -1.708 -2.695 1.00 0.00 C ATOM 173 CG PHE A 11 4.026 -0.642 -3.348 1.00 0.00 C ATOM 174 CD1 PHE A 11 4.413 -0.807 -4.668 1.00 0.00 C ATOM 175 CD2 PHE A 11 4.356 0.493 -2.625 1.00 0.00 C ATOM 176 CE1 PHE A 11 5.148 0.200 -5.300 1.00 0.00 C ATOM 177 CE2 PHE A 11 5.087 1.514 -3.246 1.00 0.00 C ATOM 178 CZ PHE A 11 5.481 1.367 -4.591 1.00 0.00 C ATOM 0 H PHE A 11 2.451 -3.592 -1.671 1.00 0.00 H new ATOM 0 HA PHE A 11 4.783 -3.203 -3.157 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.496 -2.110 -3.368 1.00 0.00 H new ATOM 0 HB3 PHE A 11 2.732 -1.330 -1.816 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.149 -1.706 -5.204 1.00 0.00 H new ATOM 0 HD2 PHE A 11 4.053 0.590 -1.593 1.00 0.00 H new ATOM 0 HE1 PHE A 11 5.458 0.082 -6.328 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.347 2.408 -2.698 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.040 2.153 -5.078 1.00 0.00 H new ATOM 188 N GLU A 12 4.844 -1.566 -0.341 1.00 0.00 N ATOM 189 CA GLU A 12 5.827 -0.914 0.532 1.00 0.00 C ATOM 190 C GLU A 12 6.912 -1.950 0.853 1.00 0.00 C ATOM 191 O GLU A 12 8.101 -1.675 0.788 1.00 0.00 O ATOM 192 CB GLU A 12 5.064 -0.468 1.778 1.00 0.00 C ATOM 193 CG GLU A 12 4.280 0.806 1.455 1.00 0.00 C ATOM 194 CD GLU A 12 4.069 1.625 2.725 1.00 0.00 C ATOM 195 OE1 GLU A 12 5.048 2.029 3.323 1.00 0.00 O ATOM 196 OE2 GLU A 12 2.926 1.845 3.077 1.00 0.00 O ATOM 0 H GLU A 12 3.873 -1.526 -0.032 1.00 0.00 H new ATOM 0 HA GLU A 12 6.311 -0.047 0.082 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.384 -1.255 2.105 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.758 -0.285 2.598 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.820 1.398 0.716 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.317 0.548 1.014 1.00 0.00 H new ATOM 203 N SER A 13 6.492 -3.167 1.121 1.00 0.00 N ATOM 204 CA SER A 13 7.462 -4.277 1.366 1.00 0.00 C ATOM 205 C SER A 13 8.068 -4.754 0.025 1.00 0.00 C ATOM 206 O SER A 13 8.693 -5.793 -0.043 1.00 0.00 O ATOM 207 CB SER A 13 6.632 -5.407 1.988 1.00 0.00 C ATOM 208 OG SER A 13 6.206 -5.022 3.290 1.00 0.00 O ATOM 0 H SER A 13 5.510 -3.437 1.180 1.00 0.00 H new ATOM 0 HA SER A 13 8.284 -3.966 2.010 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.768 -5.625 1.361 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.225 -6.320 2.043 1.00 0.00 H new ATOM 0 HG SER A 13 5.325 -4.597 3.233 1.00 0.00 H new ATOM 214 N LEU A 14 7.899 -3.992 -1.028 1.00 0.00 N ATOM 215 CA LEU A 14 8.456 -4.356 -2.365 1.00 0.00 C ATOM 216 C LEU A 14 9.278 -3.165 -2.795 1.00 0.00 C ATOM 217 O LEU A 14 10.452 -3.277 -3.104 1.00 0.00 O ATOM 218 CB LEU A 14 7.198 -4.652 -3.227 1.00 0.00 C ATOM 219 CG LEU A 14 7.292 -4.160 -4.685 1.00 0.00 C ATOM 220 CD1 LEU A 14 7.048 -2.662 -4.744 1.00 0.00 C ATOM 221 CD2 LEU A 14 8.650 -4.480 -5.308 1.00 0.00 C ATOM 0 H LEU A 14 7.385 -3.111 -1.014 1.00 0.00 H new ATOM 0 HA LEU A 14 9.114 -5.223 -2.422 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.020 -5.727 -3.230 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.332 -4.187 -2.755 1.00 0.00 H new ATOM 0 HG LEU A 14 6.527 -4.685 -5.257 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.116 -2.323 -5.778 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.055 -2.439 -4.354 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.798 -2.147 -4.143 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.674 -4.116 -6.335 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.438 -3.994 -4.733 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.808 -5.558 -5.301 1.00 0.00 H new ATOM 233 N LYS A 15 8.700 -2.011 -2.684 1.00 0.00 N ATOM 234 CA LYS A 15 9.422 -0.764 -2.929 1.00 0.00 C ATOM 235 C LYS A 15 10.743 -0.856 -2.152 1.00 0.00 C ATOM 236 O LYS A 15 11.775 -0.364 -2.568 1.00 0.00 O ATOM 237 CB LYS A 15 8.472 0.244 -2.297 1.00 0.00 C ATOM 238 CG LYS A 15 8.578 1.558 -3.027 1.00 0.00 C ATOM 239 CD LYS A 15 9.032 2.675 -2.079 1.00 0.00 C ATOM 240 CE LYS A 15 10.026 3.594 -2.801 1.00 0.00 C ATOM 241 NZ LYS A 15 11.306 2.828 -2.866 1.00 0.00 N ATOM 0 H LYS A 15 7.722 -1.887 -2.424 1.00 0.00 H new ATOM 0 HA LYS A 15 9.667 -0.525 -3.964 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.448 -0.127 -2.341 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.717 0.380 -1.244 1.00 0.00 H new ATOM 0 HG2 LYS A 15 9.285 1.465 -3.851 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.613 1.815 -3.463 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.170 3.250 -1.740 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.497 2.245 -1.192 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.670 3.849 -3.799 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.157 4.531 -2.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 12.010 3.275 -2.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 11.141 1.849 -2.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.660 2.825 -3.844 1.00 0.00 H new ATOM 255 N SER A 16 10.668 -1.541 -1.034 1.00 0.00 N ATOM 256 CA SER A 16 11.838 -1.792 -0.153 1.00 0.00 C ATOM 257 C SER A 16 13.046 -2.273 -0.966 1.00 0.00 C ATOM 258 O SER A 16 14.018 -1.562 -1.144 1.00 0.00 O ATOM 259 CB SER A 16 11.335 -2.919 0.770 1.00 0.00 C ATOM 260 OG SER A 16 10.733 -2.357 1.939 1.00 0.00 O ATOM 0 H SER A 16 9.800 -1.951 -0.689 1.00 0.00 H new ATOM 0 HA SER A 16 12.170 -0.901 0.380 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.612 -3.540 0.240 1.00 0.00 H new ATOM 0 HB3 SER A 16 12.165 -3.567 1.053 1.00 0.00 H new ATOM 0 HG SER A 16 9.821 -2.065 1.729 1.00 0.00 H new ATOM 266 N PHE A 17 12.982 -3.482 -1.446 1.00 0.00 N ATOM 267 CA PHE A 17 14.109 -4.055 -2.237 1.00 0.00 C ATOM 268 C PHE A 17 14.097 -3.529 -3.676 1.00 0.00 C ATOM 269 O PHE A 17 15.095 -3.602 -4.369 1.00 0.00 O ATOM 270 CB PHE A 17 13.889 -5.576 -2.208 1.00 0.00 C ATOM 271 CG PHE A 17 12.514 -5.938 -2.708 1.00 0.00 C ATOM 272 CD1 PHE A 17 12.171 -5.734 -4.045 1.00 0.00 C ATOM 273 CD2 PHE A 17 11.580 -6.469 -1.819 1.00 0.00 C ATOM 274 CE1 PHE A 17 10.896 -6.071 -4.495 1.00 0.00 C ATOM 275 CE2 PHE A 17 10.303 -6.806 -2.266 1.00 0.00 C ATOM 276 CZ PHE A 17 9.959 -6.605 -3.607 1.00 0.00 C ATOM 0 H PHE A 17 12.186 -4.108 -1.323 1.00 0.00 H new ATOM 0 HA PHE A 17 15.077 -3.775 -1.821 1.00 0.00 H new ATOM 0 HB2 PHE A 17 14.643 -6.067 -2.823 1.00 0.00 H new ATOM 0 HB3 PHE A 17 14.018 -5.945 -1.191 1.00 0.00 H new ATOM 0 HD1 PHE A 17 12.893 -5.315 -4.730 1.00 0.00 H new ATOM 0 HD2 PHE A 17 11.846 -6.619 -0.783 1.00 0.00 H new ATOM 0 HE1 PHE A 17 10.632 -5.919 -5.531 1.00 0.00 H new ATOM 0 HE2 PHE A 17 9.581 -7.221 -1.578 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.970 -6.862 -3.956 1.00 0.00 H new HETATM 286 N NH2 A 18 13.007 -3.008 -4.172 1.00 0.00 N TER 289 NH2 A 18