USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 172 hydrogens (0 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0858) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot -65:sc= 0.745 USER MOD Single : A 10 LYS NZ :NH3+ -152:sc= -0.102 (180deg=-0.387) USER MOD Single : A 11 LYS NZ :NH3+ 164:sc=-0.00646 (180deg=-0.144) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.666 -0.653 0.651 1.00 0.00 N ATOM 2 CA GLY A 1 -16.745 -0.689 -0.483 1.00 0.00 C ATOM 3 C GLY A 1 -15.456 -1.445 -0.175 1.00 0.00 C ATOM 4 O GLY A 1 -14.448 -0.873 0.221 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.523 -0.128 0.385 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.924 -1.624 0.919 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.207 -0.182 1.456 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.241 -1.157 -1.333 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.500 0.331 -0.779 1.00 0.00 H new ATOM 10 N ILE A 2 -15.562 -2.770 -0.390 1.00 0.00 N ATOM 11 CA ILE A 2 -14.401 -3.609 -0.134 1.00 0.00 C ATOM 12 C ILE A 2 -13.507 -3.653 -1.376 1.00 0.00 C ATOM 13 O ILE A 2 -12.286 -3.604 -1.292 1.00 0.00 O ATOM 14 CB ILE A 2 -14.860 -5.016 0.248 1.00 0.00 C ATOM 15 CG1 ILE A 2 -13.649 -5.910 0.521 1.00 0.00 C ATOM 16 CG2 ILE A 2 -15.729 -5.616 -0.857 1.00 0.00 C ATOM 17 CD1 ILE A 2 -14.050 -7.205 1.224 1.00 0.00 C ATOM 0 H ILE A 2 -16.397 -3.253 -0.723 1.00 0.00 H new ATOM 0 HA ILE A 2 -13.825 -3.192 0.692 1.00 0.00 H new ATOM 0 HB ILE A 2 -15.459 -4.951 1.157 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -13.151 -6.146 -0.420 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -12.929 -5.370 1.136 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -16.046 -6.618 -0.567 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -16.606 -4.988 -1.011 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -15.155 -5.671 -1.782 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -13.163 -7.813 1.401 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -14.524 -6.970 2.177 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -14.750 -7.758 0.597 1.00 0.00 H new ATOM 29 N GLY A 3 -14.196 -3.746 -2.529 1.00 0.00 N ATOM 30 CA GLY A 3 -13.451 -3.788 -3.778 1.00 0.00 C ATOM 31 C GLY A 3 -12.476 -2.618 -3.893 1.00 0.00 C ATOM 32 O GLY A 3 -11.368 -2.745 -4.400 1.00 0.00 O ATOM 0 H GLY A 3 -15.212 -3.791 -2.613 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -12.902 -4.727 -3.843 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -14.146 -3.767 -4.617 1.00 0.00 H new ATOM 36 N LYS A 4 -12.966 -1.471 -3.386 1.00 0.00 N ATOM 37 CA LYS A 4 -12.139 -0.276 -3.427 1.00 0.00 C ATOM 38 C LYS A 4 -11.095 -0.328 -2.310 1.00 0.00 C ATOM 39 O LYS A 4 -9.931 0.007 -2.496 1.00 0.00 O ATOM 40 CB LYS A 4 -13.028 0.957 -3.266 1.00 0.00 C ATOM 41 CG LYS A 4 -12.245 2.161 -2.735 1.00 0.00 C ATOM 42 CD LYS A 4 -13.154 3.373 -2.526 1.00 0.00 C ATOM 43 CE LYS A 4 -12.492 4.423 -1.634 1.00 0.00 C ATOM 44 NZ LYS A 4 -11.182 4.826 -2.130 1.00 0.00 N ATOM 0 H LYS A 4 -13.888 -1.358 -2.964 1.00 0.00 H new ATOM 0 HA LYS A 4 -11.620 -0.221 -4.384 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -13.475 1.210 -4.227 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -13.847 0.727 -2.584 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -11.766 1.897 -1.792 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.450 2.417 -3.436 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -13.399 3.816 -3.491 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -14.093 3.051 -2.076 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -13.138 5.299 -1.567 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.389 4.025 -0.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.855 5.663 -1.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.505 4.048 -1.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.249 5.055 -3.142 1.00 0.00 H new ATOM 58 N PHE A 5 -11.598 -0.768 -1.142 1.00 0.00 N ATOM 59 CA PHE A 5 -10.720 -0.856 0.011 1.00 0.00 C ATOM 60 C PHE A 5 -9.439 -1.603 -0.358 1.00 0.00 C ATOM 61 O PHE A 5 -8.332 -1.144 -0.114 1.00 0.00 O ATOM 62 CB PHE A 5 -11.447 -1.573 1.146 1.00 0.00 C ATOM 63 CG PHE A 5 -10.936 -1.122 2.482 1.00 0.00 C ATOM 64 CD1 PHE A 5 -11.458 0.046 3.091 1.00 0.00 C ATOM 65 CD2 PHE A 5 -9.924 -1.857 3.149 1.00 0.00 C ATOM 66 CE1 PHE A 5 -10.973 0.474 4.348 1.00 0.00 C ATOM 67 CE2 PHE A 5 -9.440 -1.428 4.405 1.00 0.00 C ATOM 68 CZ PHE A 5 -9.966 -0.264 5.006 1.00 0.00 C ATOM 0 H PHE A 5 -12.565 -1.054 -0.985 1.00 0.00 H new ATOM 0 HA PHE A 5 -10.449 0.148 0.338 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -12.517 -1.378 1.077 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -11.312 -2.650 1.046 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -12.231 0.612 2.592 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -9.521 -2.750 2.695 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -11.374 1.367 4.805 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.667 -1.991 4.906 1.00 0.00 H new ATOM 0 HZ PHE A 5 -9.598 0.061 5.968 1.00 0.00 H new ATOM 78 N LEU A 6 -9.675 -2.781 -0.955 1.00 0.00 N ATOM 79 CA LEU A 6 -8.542 -3.602 -1.355 1.00 0.00 C ATOM 80 C LEU A 6 -7.598 -2.802 -2.260 1.00 0.00 C ATOM 81 O LEU A 6 -6.382 -2.906 -2.173 1.00 0.00 O ATOM 82 CB LEU A 6 -9.048 -4.847 -2.084 1.00 0.00 C ATOM 83 CG LEU A 6 -9.835 -5.768 -1.152 1.00 0.00 C ATOM 84 CD1 LEU A 6 -10.555 -6.852 -1.955 1.00 0.00 C ATOM 85 CD2 LEU A 6 -8.902 -6.403 -0.118 1.00 0.00 C ATOM 0 H LEU A 6 -10.597 -3.166 -1.161 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.988 -3.907 -0.467 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.681 -4.547 -2.919 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.202 -5.391 -2.504 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.582 -5.172 -0.627 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -11.111 -7.499 -1.276 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -11.245 -6.386 -2.658 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.823 -7.445 -2.504 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.477 -7.056 0.538 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.136 -6.986 -0.629 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.428 -5.620 0.474 1.00 0.00 H new ATOM 97 N HIS A 7 -8.241 -2.003 -3.127 1.00 0.00 N ATOM 98 CA HIS A 7 -7.455 -1.203 -4.050 1.00 0.00 C ATOM 99 C HIS A 7 -6.448 -0.349 -3.282 1.00 0.00 C ATOM 100 O HIS A 7 -5.248 -0.384 -3.527 1.00 0.00 O ATOM 101 CB HIS A 7 -8.389 -0.318 -4.873 1.00 0.00 C ATOM 102 CG HIS A 7 -7.702 0.077 -6.158 1.00 0.00 C ATOM 103 ND1 HIS A 7 -7.610 -0.725 -7.240 1.00 0.00 N ATOM 104 CD2 HIS A 7 -7.061 1.293 -6.458 1.00 0.00 C ATOM 105 CE1 HIS A 7 -6.938 -0.030 -8.172 1.00 0.00 C ATOM 106 NE2 HIS A 7 -6.595 1.191 -7.724 1.00 0.00 N ATOM 0 H HIS A 7 -9.253 -1.902 -3.201 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.903 -1.861 -4.721 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -9.314 -0.851 -5.091 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -8.660 0.571 -4.304 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.960 2.145 -5.803 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.703 -0.404 -9.157 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.081 1.905 -8.241 1.00 0.00 H new ATOM 114 N SER A 8 -7.021 0.416 -2.338 1.00 0.00 N ATOM 115 CA SER A 8 -6.178 1.289 -1.538 1.00 0.00 C ATOM 116 C SER A 8 -5.153 0.462 -0.762 1.00 0.00 C ATOM 117 O SER A 8 -3.983 0.807 -0.667 1.00 0.00 O ATOM 118 CB SER A 8 -7.046 2.101 -0.580 1.00 0.00 C ATOM 119 OG SER A 8 -6.255 2.964 0.196 1.00 0.00 O ATOM 0 H SER A 8 -8.018 0.443 -2.124 1.00 0.00 H new ATOM 0 HA SER A 8 -5.641 1.974 -2.195 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.777 2.679 -1.145 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.605 1.429 0.071 1.00 0.00 H new ATOM 0 HG SER A 8 -5.663 2.436 0.772 1.00 0.00 H new ATOM 125 N ALA A 9 -5.676 -0.644 -0.213 1.00 0.00 N ATOM 126 CA ALA A 9 -4.806 -1.518 0.554 1.00 0.00 C ATOM 127 C ALA A 9 -3.475 -1.714 -0.178 1.00 0.00 C ATOM 128 O ALA A 9 -2.409 -1.759 0.424 1.00 0.00 O ATOM 129 CB ALA A 9 -5.501 -2.859 0.755 1.00 0.00 C ATOM 0 H ALA A 9 -6.650 -0.937 -0.284 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.599 -1.067 1.525 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.854 -3.521 1.330 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.436 -2.707 1.294 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.711 -3.309 -0.215 1.00 0.00 H new ATOM 135 N LYS A 10 -3.612 -1.826 -1.512 1.00 0.00 N ATOM 136 CA LYS A 10 -2.422 -2.026 -2.317 1.00 0.00 C ATOM 137 C LYS A 10 -1.514 -0.800 -2.221 1.00 0.00 C ATOM 138 O LYS A 10 -0.309 -0.902 -2.022 1.00 0.00 O ATOM 139 CB LYS A 10 -2.828 -2.286 -3.766 1.00 0.00 C ATOM 140 CG LYS A 10 -2.149 -3.541 -4.319 1.00 0.00 C ATOM 141 CD LYS A 10 -3.001 -4.221 -5.391 1.00 0.00 C ATOM 142 CE LYS A 10 -4.354 -4.668 -4.834 1.00 0.00 C ATOM 143 NZ LYS A 10 -4.231 -5.359 -3.555 1.00 0.00 N ATOM 0 H LYS A 10 -4.494 -1.783 -2.023 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.870 -2.889 -1.946 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.910 -2.399 -3.828 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.562 -1.426 -4.380 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.180 -3.274 -4.740 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.961 -4.241 -3.505 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.158 -3.534 -6.222 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.467 -5.084 -5.788 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.999 -3.798 -4.712 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.840 -5.327 -5.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.019 -6.029 -3.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.330 -5.877 -3.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.257 -4.664 -2.781 1.00 0.00 H new ATOM 157 N LYS A 11 -2.175 0.357 -2.372 1.00 0.00 N ATOM 158 CA LYS A 11 -1.426 1.599 -2.298 1.00 0.00 C ATOM 159 C LYS A 11 -0.584 1.621 -1.023 1.00 0.00 C ATOM 160 O LYS A 11 0.603 1.921 -1.036 1.00 0.00 O ATOM 161 CB LYS A 11 -2.390 2.783 -2.319 1.00 0.00 C ATOM 162 CG LYS A 11 -2.731 3.203 -3.746 1.00 0.00 C ATOM 163 CD LYS A 11 -1.485 3.654 -4.509 1.00 0.00 C ATOM 164 CE LYS A 11 -1.844 4.572 -5.677 1.00 0.00 C ATOM 165 NZ LYS A 11 -2.263 5.895 -5.231 1.00 0.00 N ATOM 0 H LYS A 11 -3.177 0.450 -2.538 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.760 1.672 -3.158 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.305 2.518 -1.788 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.946 3.625 -1.788 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.198 2.369 -4.270 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.459 4.014 -3.724 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.810 4.175 -3.830 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.950 2.781 -4.882 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.983 4.669 -6.338 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.644 4.117 -6.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.235 6.557 -6.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.232 5.845 -4.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.621 6.229 -4.484 1.00 0.00 H new ATOM 179 N PHE A 12 -1.282 1.281 0.075 1.00 0.00 N ATOM 180 CA PHE A 12 -0.596 1.267 1.356 1.00 0.00 C ATOM 181 C PHE A 12 0.520 0.225 1.335 1.00 0.00 C ATOM 182 O PHE A 12 1.635 0.461 1.784 1.00 0.00 O ATOM 183 CB PHE A 12 -1.593 0.957 2.470 1.00 0.00 C ATOM 184 CG PHE A 12 -2.542 2.098 2.679 1.00 0.00 C ATOM 185 CD1 PHE A 12 -2.067 3.346 3.151 1.00 0.00 C ATOM 186 CD2 PHE A 12 -3.921 1.941 2.402 1.00 0.00 C ATOM 187 CE1 PHE A 12 -2.961 4.422 3.347 1.00 0.00 C ATOM 188 CE2 PHE A 12 -4.816 3.017 2.598 1.00 0.00 C ATOM 189 CZ PHE A 12 -4.336 4.258 3.069 1.00 0.00 C ATOM 0 H PHE A 12 -2.269 1.026 0.095 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.155 2.246 1.541 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.153 0.056 2.221 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.056 0.753 3.396 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.016 3.476 3.362 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.291 0.994 2.039 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.593 5.370 3.710 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.868 2.890 2.387 1.00 0.00 H new ATOM 0 HZ PHE A 12 -5.019 5.081 3.217 1.00 0.00 H new ATOM 199 N GLY A 13 0.140 -0.940 0.785 1.00 0.00 N ATOM 200 CA GLY A 13 1.110 -2.018 0.704 1.00 0.00 C ATOM 201 C GLY A 13 2.455 -1.526 0.183 1.00 0.00 C ATOM 202 O GLY A 13 3.510 -1.830 0.724 1.00 0.00 O ATOM 0 H GLY A 13 -0.786 -1.145 0.410 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.242 -2.464 1.690 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.730 -2.801 0.048 1.00 0.00 H new ATOM 206 N LYS A 14 2.342 -0.741 -0.903 1.00 0.00 N ATOM 207 CA LYS A 14 3.552 -0.204 -1.498 1.00 0.00 C ATOM 208 C LYS A 14 4.194 0.799 -0.543 1.00 0.00 C ATOM 209 O LYS A 14 5.395 0.791 -0.309 1.00 0.00 O ATOM 210 CB LYS A 14 3.215 0.467 -2.828 1.00 0.00 C ATOM 211 CG LYS A 14 2.984 -0.565 -3.930 1.00 0.00 C ATOM 212 CD LYS A 14 4.219 -1.442 -4.132 1.00 0.00 C ATOM 213 CE LYS A 14 4.144 -2.232 -5.438 1.00 0.00 C ATOM 214 NZ LYS A 14 5.328 -2.043 -6.268 1.00 0.00 N ATOM 0 H LYS A 14 1.467 -0.481 -1.359 1.00 0.00 H new ATOM 0 HA LYS A 14 4.258 -1.014 -1.682 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.323 1.082 -2.711 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.027 1.134 -3.117 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.129 -1.190 -3.673 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.739 -0.057 -4.863 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.112 -0.817 -4.135 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.316 -2.132 -3.294 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.026 -3.292 -5.213 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.259 -1.925 -5.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.231 -2.598 -7.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.428 -1.036 -6.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.171 -2.360 -5.748 1.00 0.00 H new ATOM 228 N ALA A 15 3.309 1.654 -0.011 1.00 0.00 N ATOM 229 CA ALA A 15 3.790 2.664 0.917 1.00 0.00 C ATOM 230 C ALA A 15 4.713 2.033 1.968 1.00 0.00 C ATOM 231 O ALA A 15 5.656 2.651 2.444 1.00 0.00 O ATOM 232 CB ALA A 15 2.598 3.338 1.592 1.00 0.00 C ATOM 0 H ALA A 15 2.307 1.664 -0.200 1.00 0.00 H new ATOM 0 HA ALA A 15 4.363 3.411 0.368 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.955 4.096 2.289 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.969 3.808 0.836 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.017 2.592 2.134 1.00 0.00 H new ATOM 238 N PHE A 16 4.384 0.767 2.292 1.00 0.00 N ATOM 239 CA PHE A 16 5.187 0.079 3.292 1.00 0.00 C ATOM 240 C PHE A 16 6.566 -0.255 2.721 1.00 0.00 C ATOM 241 O PHE A 16 7.596 -0.012 3.336 1.00 0.00 O ATOM 242 CB PHE A 16 4.472 -1.196 3.740 1.00 0.00 C ATOM 243 CG PHE A 16 3.779 -0.997 5.058 1.00 0.00 C ATOM 244 CD1 PHE A 16 2.507 -0.376 5.114 1.00 0.00 C ATOM 245 CD2 PHE A 16 4.391 -1.432 6.262 1.00 0.00 C ATOM 246 CE1 PHE A 16 1.857 -0.188 6.356 1.00 0.00 C ATOM 247 CE2 PHE A 16 3.740 -1.244 7.502 1.00 0.00 C ATOM 248 CZ PHE A 16 2.473 -0.622 7.549 1.00 0.00 C ATOM 0 H PHE A 16 3.610 0.234 1.896 1.00 0.00 H new ATOM 0 HA PHE A 16 5.319 0.731 4.155 1.00 0.00 H new ATOM 0 HB2 PHE A 16 3.744 -1.492 2.985 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.193 -2.009 3.824 1.00 0.00 H new ATOM 0 HD1 PHE A 16 2.031 -0.044 4.203 1.00 0.00 H new ATOM 0 HD2 PHE A 16 5.359 -1.909 6.231 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.888 0.288 6.391 1.00 0.00 H new ATOM 0 HE2 PHE A 16 4.212 -1.576 8.415 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.976 -0.479 8.497 1.00 0.00 H new ATOM 258 N VAL A 17 6.509 -0.827 1.508 1.00 0.00 N ATOM 259 CA VAL A 17 7.754 -1.205 0.854 1.00 0.00 C ATOM 260 C VAL A 17 8.665 0.016 0.692 1.00 0.00 C ATOM 261 O VAL A 17 9.877 -0.056 0.861 1.00 0.00 O ATOM 262 CB VAL A 17 7.446 -1.819 -0.509 1.00 0.00 C ATOM 263 CG1 VAL A 17 8.738 -2.220 -1.219 1.00 0.00 C ATOM 264 CG2 VAL A 17 6.527 -3.032 -0.349 1.00 0.00 C ATOM 0 H VAL A 17 5.655 -1.027 0.987 1.00 0.00 H new ATOM 0 HA VAL A 17 8.272 -1.939 1.471 1.00 0.00 H new ATOM 0 HB VAL A 17 6.935 -1.073 -1.118 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.500 -2.656 -2.189 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.364 -1.339 -1.361 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.274 -2.952 -0.614 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.316 -3.460 -1.329 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.016 -3.779 0.275 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.594 -2.722 0.121 1.00 0.00 H new ATOM 274 N GLY A 18 7.998 1.132 0.350 1.00 0.00 N ATOM 275 CA GLY A 18 8.749 2.363 0.155 1.00 0.00 C ATOM 276 C GLY A 18 9.349 2.883 1.458 1.00 0.00 C ATOM 277 O GLY A 18 10.485 3.340 1.509 1.00 0.00 O ATOM 0 H GLY A 18 6.990 1.200 0.211 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.547 2.190 -0.567 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.094 3.123 -0.270 1.00 0.00 H new ATOM 281 N GLU A 19 8.510 2.784 2.503 1.00 0.00 N ATOM 282 CA GLU A 19 8.960 3.249 3.803 1.00 0.00 C ATOM 283 C GLU A 19 10.109 2.372 4.309 1.00 0.00 C ATOM 284 O GLU A 19 11.058 2.845 4.924 1.00 0.00 O ATOM 285 CB GLU A 19 7.793 3.214 4.786 1.00 0.00 C ATOM 286 CG GLU A 19 6.804 4.353 4.533 1.00 0.00 C ATOM 287 CD GLU A 19 5.605 4.217 5.475 1.00 0.00 C ATOM 288 OE1 GLU A 19 5.752 3.589 6.523 1.00 0.00 O ATOM 289 OE2 GLU A 19 4.539 4.737 5.149 1.00 0.00 O ATOM 0 H GLU A 19 7.564 2.404 2.469 1.00 0.00 H new ATOM 0 HA GLU A 19 9.323 4.273 3.714 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.276 2.258 4.703 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.174 3.283 5.805 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.294 5.314 4.690 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.468 4.332 3.496 1.00 0.00 H new ATOM 296 N ILE A 20 9.959 1.067 4.010 1.00 0.00 N ATOM 297 CA ILE A 20 10.983 0.131 4.441 1.00 0.00 C ATOM 298 C ILE A 20 12.282 0.397 3.677 1.00 0.00 C ATOM 299 O ILE A 20 13.360 0.492 4.249 1.00 0.00 O ATOM 300 CB ILE A 20 10.501 -1.299 4.200 1.00 0.00 C ATOM 301 CG1 ILE A 20 9.327 -1.631 5.126 1.00 0.00 C ATOM 302 CG2 ILE A 20 11.642 -2.292 4.414 1.00 0.00 C ATOM 303 CD1 ILE A 20 9.785 -1.821 6.572 1.00 0.00 C ATOM 0 H ILE A 20 9.175 0.663 3.497 1.00 0.00 H new ATOM 0 HA ILE A 20 11.174 0.262 5.506 1.00 0.00 H new ATOM 0 HB ILE A 20 10.162 -1.378 3.167 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.589 -0.830 5.080 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.834 -2.539 4.778 1.00 0.00 H new ATOM 0 HG21 ILE A 20 11.280 -3.305 4.238 1.00 0.00 H new ATOM 0 HG22 ILE A 20 12.452 -2.070 3.720 1.00 0.00 H new ATOM 0 HG23 ILE A 20 12.008 -2.210 5.437 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.924 -2.055 7.198 1.00 0.00 H new ATOM 0 HD12 ILE A 20 10.503 -2.639 6.622 1.00 0.00 H new ATOM 0 HD13 ILE A 20 10.254 -0.904 6.928 1.00 0.00 H new ATOM 315 N MET A 21 12.098 0.512 2.349 1.00 0.00 N ATOM 316 CA MET A 21 13.256 0.760 1.501 1.00 0.00 C ATOM 317 C MET A 21 14.014 2.008 1.972 1.00 0.00 C ATOM 318 O MET A 21 15.230 2.100 1.859 1.00 0.00 O ATOM 319 CB MET A 21 12.796 0.927 0.054 1.00 0.00 C ATOM 320 CG MET A 21 12.477 -0.423 -0.589 1.00 0.00 C ATOM 321 SD MET A 21 11.894 -0.215 -2.279 1.00 0.00 S ATOM 322 CE MET A 21 12.579 -1.731 -2.966 1.00 0.00 C ATOM 0 H MET A 21 11.202 0.440 1.867 1.00 0.00 H new ATOM 0 HA MET A 21 13.936 -0.090 1.567 1.00 0.00 H new ATOM 0 HB2 MET A 21 11.912 1.565 0.023 1.00 0.00 H new ATOM 0 HB3 MET A 21 13.573 1.431 -0.521 1.00 0.00 H new ATOM 0 HG2 MET A 21 13.368 -1.051 -0.583 1.00 0.00 H new ATOM 0 HG3 MET A 21 11.719 -0.939 -0.000 1.00 0.00 H new ATOM 0 HE1 MET A 21 12.327 -1.797 -4.024 1.00 0.00 H new ATOM 0 HE2 MET A 21 13.663 -1.725 -2.851 1.00 0.00 H new ATOM 0 HE3 MET A 21 12.162 -2.590 -2.440 1.00 0.00 H new