USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 184 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0435 USER MOD Single : A 10 LYS NZ :NH3+ -169:sc= -0.0142 (180deg=-0.191) USER MOD Single : A 11 LYS NZ :NH3+ -159:sc= -0.147 (180deg=-0.519) USER MOD Single : A 14 LYS NZ :NH3+ 166:sc=-0.00436 (180deg=-0.154) USER MOD Single : A 21 MET CE :methyl -128:sc= 0 (180deg=-1.13) USER MOD Single : A 22 ASN : amide:sc= -0.389 X(o=-0.39,f=-0.48) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.858 3.066 -2.110 1.00 0.00 N ATOM 2 CA GLY A 1 -14.845 2.093 -1.639 1.00 0.00 C ATOM 3 C GLY A 1 -14.260 2.494 -0.302 1.00 0.00 C ATOM 4 O GLY A 1 -13.399 3.372 -0.232 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.236 2.757 -3.028 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.633 3.123 -1.419 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.418 4.002 -2.214 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.300 1.106 -1.555 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.046 2.014 -2.376 1.00 0.00 H new ATOM 10 N ILE A 2 -14.728 1.856 0.765 1.00 0.00 N ATOM 11 CA ILE A 2 -14.259 2.161 2.112 1.00 0.00 C ATOM 12 C ILE A 2 -13.919 0.889 2.886 1.00 0.00 C ATOM 13 O ILE A 2 -12.917 0.835 3.595 1.00 0.00 O ATOM 14 CB ILE A 2 -15.296 2.974 2.921 1.00 0.00 C ATOM 15 CG1 ILE A 2 -16.668 2.301 2.869 1.00 0.00 C ATOM 16 CG2 ILE A 2 -15.373 4.402 2.411 1.00 0.00 C ATOM 17 CD1 ILE A 2 -17.688 2.933 3.787 1.00 0.00 C ATOM 0 H ILE A 2 -15.435 1.122 0.723 1.00 0.00 H new ATOM 0 HA ILE A 2 -13.360 2.764 1.988 1.00 0.00 H new ATOM 0 HB ILE A 2 -14.973 3.004 3.962 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -17.042 2.336 1.846 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -16.557 1.249 3.132 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -16.108 4.957 2.993 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -14.397 4.877 2.511 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -15.669 4.398 1.362 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -18.636 2.403 3.697 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -17.336 2.874 4.817 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -17.828 3.978 3.511 1.00 0.00 H new ATOM 29 N GLY A 3 -14.743 -0.143 2.729 1.00 0.00 N ATOM 30 CA GLY A 3 -14.562 -1.363 3.493 1.00 0.00 C ATOM 31 C GLY A 3 -13.610 -2.331 2.826 1.00 0.00 C ATOM 32 O GLY A 3 -13.426 -3.456 3.289 1.00 0.00 O ATOM 0 H GLY A 3 -15.534 -0.155 2.085 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -14.185 -1.114 4.485 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -15.529 -1.847 3.632 1.00 0.00 H new ATOM 36 N LYS A 4 -13.023 -1.903 1.720 1.00 0.00 N ATOM 37 CA LYS A 4 -12.045 -2.714 1.011 1.00 0.00 C ATOM 38 C LYS A 4 -10.969 -1.835 0.397 1.00 0.00 C ATOM 39 O LYS A 4 -10.007 -2.327 -0.188 1.00 0.00 O ATOM 40 CB LYS A 4 -12.738 -3.555 -0.067 1.00 0.00 C ATOM 41 CG LYS A 4 -13.536 -2.724 -1.059 1.00 0.00 C ATOM 42 CD LYS A 4 -14.390 -3.590 -1.970 1.00 0.00 C ATOM 43 CE LYS A 4 -15.236 -2.739 -2.902 1.00 0.00 C ATOM 44 NZ LYS A 4 -16.095 -3.565 -3.788 1.00 0.00 N ATOM 0 H LYS A 4 -13.207 -0.996 1.292 1.00 0.00 H new ATOM 0 HA LYS A 4 -11.568 -3.388 1.722 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.987 -4.130 -0.608 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -13.404 -4.272 0.414 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -14.176 -2.028 -0.517 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -12.853 -2.126 -1.663 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -13.749 -4.249 -2.556 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -15.037 -4.228 -1.368 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -15.862 -2.070 -2.312 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -14.585 -2.112 -3.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -16.655 -2.944 -4.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -15.498 -4.186 -4.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -16.735 -4.145 -3.209 1.00 0.00 H new ATOM 58 N PHE A 5 -11.122 -0.533 0.571 1.00 0.00 N ATOM 59 CA PHE A 5 -10.149 0.423 0.073 1.00 0.00 C ATOM 60 C PHE A 5 -8.886 0.347 0.923 1.00 0.00 C ATOM 61 O PHE A 5 -7.803 0.726 0.488 1.00 0.00 O ATOM 62 CB PHE A 5 -10.736 1.838 0.115 1.00 0.00 C ATOM 63 CG PHE A 5 -9.844 2.896 -0.475 1.00 0.00 C ATOM 64 CD1 PHE A 5 -9.690 3.000 -1.847 1.00 0.00 C ATOM 65 CD2 PHE A 5 -9.165 3.785 0.343 1.00 0.00 C ATOM 66 CE1 PHE A 5 -8.875 3.972 -2.396 1.00 0.00 C ATOM 67 CE2 PHE A 5 -8.348 4.759 -0.198 1.00 0.00 C ATOM 68 CZ PHE A 5 -8.203 4.853 -1.570 1.00 0.00 C ATOM 0 H PHE A 5 -11.915 -0.113 1.056 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.899 0.183 -0.961 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -11.686 1.841 -0.420 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.953 2.098 1.151 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -10.213 2.313 -2.496 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -9.276 3.716 1.415 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -8.764 4.043 -3.468 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -7.823 5.446 0.450 1.00 0.00 H new ATOM 0 HZ PHE A 5 -7.565 5.614 -1.995 1.00 0.00 H new ATOM 78 N LEU A 6 -9.031 -0.187 2.127 1.00 0.00 N ATOM 79 CA LEU A 6 -7.920 -0.256 3.069 1.00 0.00 C ATOM 80 C LEU A 6 -7.393 -1.676 3.153 1.00 0.00 C ATOM 81 O LEU A 6 -6.561 -1.998 3.995 1.00 0.00 O ATOM 82 CB LEU A 6 -8.339 0.236 4.463 1.00 0.00 C ATOM 83 CG LEU A 6 -8.600 1.745 4.597 1.00 0.00 C ATOM 84 CD1 LEU A 6 -7.470 2.551 3.972 1.00 0.00 C ATOM 85 CD2 LEU A 6 -9.939 2.127 3.981 1.00 0.00 C ATOM 0 H LEU A 6 -9.906 -0.579 2.476 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.129 0.399 2.704 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.244 -0.296 4.757 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.560 -0.042 5.173 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.639 1.982 5.660 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.679 3.615 4.080 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.532 2.313 4.474 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.388 2.303 2.914 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -10.097 3.200 4.090 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.940 1.866 2.923 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -10.740 1.589 4.488 1.00 0.00 H new ATOM 97 N HIS A 7 -7.885 -2.525 2.270 1.00 0.00 N ATOM 98 CA HIS A 7 -7.426 -3.897 2.210 1.00 0.00 C ATOM 99 C HIS A 7 -6.226 -3.997 1.277 1.00 0.00 C ATOM 100 O HIS A 7 -5.145 -4.429 1.675 1.00 0.00 O ATOM 101 CB HIS A 7 -8.559 -4.815 1.738 1.00 0.00 C ATOM 102 CG HIS A 7 -8.226 -6.278 1.779 1.00 0.00 C ATOM 103 ND1 HIS A 7 -8.480 -7.080 2.871 1.00 0.00 N ATOM 104 CD2 HIS A 7 -7.667 -7.086 0.847 1.00 0.00 C ATOM 105 CE1 HIS A 7 -8.094 -8.316 2.609 1.00 0.00 C ATOM 106 NE2 HIS A 7 -7.597 -8.345 1.387 1.00 0.00 N ATOM 0 H HIS A 7 -8.602 -2.287 1.585 1.00 0.00 H new ATOM 0 HA HIS A 7 -7.122 -4.218 3.206 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -9.438 -4.637 2.358 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -8.829 -4.544 0.717 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -7.337 -6.793 -0.139 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -8.172 -9.159 3.280 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.221 -9.170 0.920 1.00 0.00 H new ATOM 115 N SER A 8 -6.410 -3.560 0.044 1.00 0.00 N ATOM 116 CA SER A 8 -5.370 -3.668 -0.959 1.00 0.00 C ATOM 117 C SER A 8 -4.407 -2.493 -0.912 1.00 0.00 C ATOM 118 O SER A 8 -3.226 -2.649 -1.217 1.00 0.00 O ATOM 119 CB SER A 8 -5.991 -3.785 -2.341 1.00 0.00 C ATOM 120 OG SER A 8 -7.067 -2.868 -2.480 1.00 0.00 O ATOM 0 H SER A 8 -7.272 -3.126 -0.286 1.00 0.00 H new ATOM 0 HA SER A 8 -4.795 -4.568 -0.742 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.237 -3.589 -3.103 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.349 -4.802 -2.501 1.00 0.00 H new ATOM 0 HG SER A 8 -7.456 -2.953 -3.375 1.00 0.00 H new ATOM 126 N ALA A 9 -4.893 -1.324 -0.516 1.00 0.00 N ATOM 127 CA ALA A 9 -4.017 -0.165 -0.365 1.00 0.00 C ATOM 128 C ALA A 9 -2.940 -0.453 0.668 1.00 0.00 C ATOM 129 O ALA A 9 -1.878 0.167 0.673 1.00 0.00 O ATOM 130 CB ALA A 9 -4.810 1.073 0.021 1.00 0.00 C ATOM 0 H ALA A 9 -5.874 -1.152 -0.296 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.540 0.030 -1.325 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.133 1.921 0.127 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.545 1.290 -0.754 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.321 0.897 0.967 1.00 0.00 H new ATOM 136 N LYS A 10 -3.203 -1.436 1.514 1.00 0.00 N ATOM 137 CA LYS A 10 -2.262 -1.800 2.551 1.00 0.00 C ATOM 138 C LYS A 10 -1.520 -3.080 2.180 1.00 0.00 C ATOM 139 O LYS A 10 -0.565 -3.464 2.850 1.00 0.00 O ATOM 140 CB LYS A 10 -2.978 -1.954 3.890 1.00 0.00 C ATOM 141 CG LYS A 10 -3.704 -0.687 4.321 1.00 0.00 C ATOM 142 CD LYS A 10 -4.259 -0.805 5.730 1.00 0.00 C ATOM 143 CE LYS A 10 -5.069 0.425 6.112 1.00 0.00 C ATOM 144 NZ LYS A 10 -4.278 1.680 5.995 1.00 0.00 N ATOM 0 H LYS A 10 -4.058 -1.992 1.500 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.527 -1.001 2.647 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.695 -2.772 3.821 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.252 -2.229 4.655 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.019 0.159 4.270 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.518 -0.480 3.626 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.887 -1.693 5.802 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.439 -0.936 6.436 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.949 0.491 5.472 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.427 0.318 7.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.801 2.462 6.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.363 1.560 6.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.116 1.896 4.991 1.00 0.00 H new ATOM 158 N LYS A 11 -1.937 -3.727 1.094 1.00 0.00 N ATOM 159 CA LYS A 11 -1.271 -4.942 0.647 1.00 0.00 C ATOM 160 C LYS A 11 -0.337 -4.646 -0.520 1.00 0.00 C ATOM 161 O LYS A 11 0.758 -5.196 -0.605 1.00 0.00 O ATOM 162 CB LYS A 11 -2.293 -6.010 0.245 1.00 0.00 C ATOM 163 CG LYS A 11 -1.665 -7.233 -0.408 1.00 0.00 C ATOM 164 CD LYS A 11 -2.696 -8.306 -0.721 1.00 0.00 C ATOM 165 CE LYS A 11 -3.199 -8.991 0.540 1.00 0.00 C ATOM 166 NZ LYS A 11 -2.092 -9.626 1.304 1.00 0.00 N ATOM 0 H LYS A 11 -2.724 -3.433 0.515 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.680 -5.325 1.479 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.846 -6.324 1.130 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.015 -5.570 -0.443 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.162 -6.934 -1.328 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.902 -7.645 0.253 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.537 -7.859 -1.252 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.257 -9.048 -1.388 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.705 -8.262 1.172 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.937 -9.748 0.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.479 -10.360 1.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.416 -10.058 0.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.605 -8.905 1.874 1.00 0.00 H new ATOM 180 N PHE A 12 -0.759 -3.744 -1.390 1.00 0.00 N ATOM 181 CA PHE A 12 -0.019 -3.461 -2.609 1.00 0.00 C ATOM 182 C PHE A 12 0.268 -1.971 -2.678 1.00 0.00 C ATOM 183 O PHE A 12 0.472 -1.394 -3.744 1.00 0.00 O ATOM 184 CB PHE A 12 -0.806 -3.924 -3.843 1.00 0.00 C ATOM 185 CG PHE A 12 0.063 -4.182 -5.046 1.00 0.00 C ATOM 186 CD1 PHE A 12 0.863 -5.314 -5.102 1.00 0.00 C ATOM 187 CD2 PHE A 12 0.089 -3.297 -6.115 1.00 0.00 C ATOM 188 CE1 PHE A 12 1.672 -5.557 -6.195 1.00 0.00 C ATOM 189 CE2 PHE A 12 0.897 -3.538 -7.212 1.00 0.00 C ATOM 190 CZ PHE A 12 1.690 -4.668 -7.250 1.00 0.00 C ATOM 0 H PHE A 12 -1.611 -3.195 -1.275 1.00 0.00 H new ATOM 0 HA PHE A 12 0.923 -4.009 -2.597 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.351 -4.835 -3.596 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.548 -3.167 -4.096 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.853 -6.015 -4.280 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.528 -2.411 -6.090 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.290 -6.442 -6.224 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.908 -2.843 -8.038 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.323 -4.856 -8.104 1.00 0.00 H new ATOM 200 N GLY A 13 0.247 -1.357 -1.513 1.00 0.00 N ATOM 201 CA GLY A 13 0.629 0.029 -1.381 1.00 0.00 C ATOM 202 C GLY A 13 1.504 0.210 -0.172 1.00 0.00 C ATOM 203 O GLY A 13 2.621 0.708 -0.269 1.00 0.00 O ATOM 0 H GLY A 13 -0.033 -1.802 -0.639 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.159 0.355 -2.276 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.260 0.653 -1.293 1.00 0.00 H new ATOM 207 N LYS A 14 1.006 -0.252 0.967 1.00 0.00 N ATOM 208 CA LYS A 14 1.751 -0.175 2.220 1.00 0.00 C ATOM 209 C LYS A 14 2.983 -1.073 2.157 1.00 0.00 C ATOM 210 O LYS A 14 4.071 -0.685 2.578 1.00 0.00 O ATOM 211 CB LYS A 14 0.848 -0.569 3.400 1.00 0.00 C ATOM 212 CG LYS A 14 1.522 -0.522 4.766 1.00 0.00 C ATOM 213 CD LYS A 14 2.091 0.858 5.071 1.00 0.00 C ATOM 214 CE LYS A 14 2.542 0.978 6.522 1.00 0.00 C ATOM 215 NZ LYS A 14 3.398 -0.160 6.939 1.00 0.00 N ATOM 0 H LYS A 14 0.087 -0.686 1.051 1.00 0.00 H new ATOM 0 HA LYS A 14 2.083 0.852 2.371 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.017 0.094 3.414 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.473 -1.578 3.231 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.801 -0.796 5.536 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.323 -1.261 4.802 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.935 1.057 4.411 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.337 1.616 4.861 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.091 1.911 6.654 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.667 1.028 7.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.871 0.072 7.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.810 -1.008 7.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.114 -0.342 6.207 1.00 0.00 H new ATOM 229 N ALA A 15 2.809 -2.263 1.598 1.00 0.00 N ATOM 230 CA ALA A 15 3.907 -3.211 1.478 1.00 0.00 C ATOM 231 C ALA A 15 4.694 -2.976 0.192 1.00 0.00 C ATOM 232 O ALA A 15 5.876 -3.298 0.111 1.00 0.00 O ATOM 233 CB ALA A 15 3.378 -4.636 1.519 1.00 0.00 C ATOM 0 H ALA A 15 1.921 -2.594 1.222 1.00 0.00 H new ATOM 0 HA ALA A 15 4.581 -3.059 2.321 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.209 -5.335 1.428 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.862 -4.806 2.464 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.683 -4.790 0.694 1.00 0.00 H new ATOM 239 N PHE A 16 4.035 -2.397 -0.812 1.00 0.00 N ATOM 240 CA PHE A 16 4.657 -2.201 -2.116 1.00 0.00 C ATOM 241 C PHE A 16 5.534 -0.950 -2.121 1.00 0.00 C ATOM 242 O PHE A 16 6.738 -1.024 -2.375 1.00 0.00 O ATOM 243 CB PHE A 16 3.588 -2.102 -3.209 1.00 0.00 C ATOM 244 CG PHE A 16 4.142 -1.969 -4.598 1.00 0.00 C ATOM 245 CD1 PHE A 16 4.722 -3.054 -5.232 1.00 0.00 C ATOM 246 CD2 PHE A 16 4.073 -0.760 -5.271 1.00 0.00 C ATOM 247 CE1 PHE A 16 5.224 -2.937 -6.514 1.00 0.00 C ATOM 248 CE2 PHE A 16 4.575 -0.636 -6.551 1.00 0.00 C ATOM 249 CZ PHE A 16 5.152 -1.727 -7.173 1.00 0.00 C ATOM 0 H PHE A 16 3.075 -2.058 -0.745 1.00 0.00 H new ATOM 0 HA PHE A 16 5.291 -3.064 -2.321 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.956 -2.989 -3.165 1.00 0.00 H new ATOM 0 HB3 PHE A 16 2.949 -1.244 -3.001 1.00 0.00 H new ATOM 0 HD1 PHE A 16 4.783 -4.002 -4.719 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.622 0.095 -4.789 1.00 0.00 H new ATOM 0 HE1 PHE A 16 5.672 -3.791 -6.999 1.00 0.00 H new ATOM 0 HE2 PHE A 16 4.517 0.312 -7.065 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.546 -1.632 -8.174 1.00 0.00 H new ATOM 259 N VAL A 17 4.931 0.193 -1.813 1.00 0.00 N ATOM 260 CA VAL A 17 5.648 1.462 -1.826 1.00 0.00 C ATOM 261 C VAL A 17 6.661 1.494 -0.691 1.00 0.00 C ATOM 262 O VAL A 17 7.707 2.137 -0.790 1.00 0.00 O ATOM 263 CB VAL A 17 4.679 2.662 -1.705 1.00 0.00 C ATOM 264 CG1 VAL A 17 5.429 3.988 -1.730 1.00 0.00 C ATOM 265 CG2 VAL A 17 3.646 2.619 -2.820 1.00 0.00 C ATOM 0 H VAL A 17 3.948 0.266 -1.551 1.00 0.00 H new ATOM 0 HA VAL A 17 6.167 1.547 -2.781 1.00 0.00 H new ATOM 0 HB VAL A 17 4.169 2.585 -0.745 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.718 4.810 -1.643 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.130 4.025 -0.896 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.976 4.079 -2.669 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.970 3.469 -2.723 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.150 2.665 -3.785 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.076 1.693 -2.752 1.00 0.00 H new ATOM 275 N GLY A 18 6.360 0.741 0.360 1.00 0.00 N ATOM 276 CA GLY A 18 7.227 0.675 1.521 1.00 0.00 C ATOM 277 C GLY A 18 8.590 0.073 1.224 1.00 0.00 C ATOM 278 O GLY A 18 9.478 0.106 2.069 1.00 0.00 O ATOM 0 H GLY A 18 5.519 0.168 0.428 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.362 1.680 1.922 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.739 0.085 2.297 1.00 0.00 H new ATOM 282 N GLU A 19 8.755 -0.486 0.030 1.00 0.00 N ATOM 283 CA GLU A 19 10.040 -1.038 -0.378 1.00 0.00 C ATOM 284 C GLU A 19 10.690 -0.170 -1.448 1.00 0.00 C ATOM 285 O GLU A 19 11.853 0.213 -1.331 1.00 0.00 O ATOM 286 CB GLU A 19 9.883 -2.464 -0.917 1.00 0.00 C ATOM 287 CG GLU A 19 9.416 -3.468 0.122 1.00 0.00 C ATOM 288 CD GLU A 19 9.319 -4.877 -0.429 1.00 0.00 C ATOM 289 OE1 GLU A 19 8.243 -5.249 -0.936 1.00 0.00 O ATOM 290 OE2 GLU A 19 10.318 -5.625 -0.341 1.00 0.00 O ATOM 0 H GLU A 19 8.017 -0.568 -0.670 1.00 0.00 H new ATOM 0 HA GLU A 19 10.677 -1.059 0.506 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.172 -2.453 -1.743 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.838 -2.795 -1.324 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.106 -3.459 0.966 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.441 -3.163 0.503 1.00 0.00 H new ATOM 297 N ILE A 20 9.918 0.157 -2.477 1.00 0.00 N ATOM 298 CA ILE A 20 10.454 0.813 -3.667 1.00 0.00 C ATOM 299 C ILE A 20 11.022 2.202 -3.374 1.00 0.00 C ATOM 300 O ILE A 20 11.956 2.642 -4.043 1.00 0.00 O ATOM 301 CB ILE A 20 9.387 0.924 -4.777 1.00 0.00 C ATOM 302 CG1 ILE A 20 8.189 1.750 -4.298 1.00 0.00 C ATOM 303 CG2 ILE A 20 8.942 -0.464 -5.209 1.00 0.00 C ATOM 304 CD1 ILE A 20 7.126 1.969 -5.359 1.00 0.00 C ATOM 0 H ILE A 20 8.914 -0.022 -2.513 1.00 0.00 H new ATOM 0 HA ILE A 20 11.272 0.180 -4.009 1.00 0.00 H new ATOM 0 HB ILE A 20 9.827 1.435 -5.634 1.00 0.00 H new ATOM 0 HG12 ILE A 20 7.736 1.251 -3.442 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.545 2.719 -3.950 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.189 -0.377 -5.992 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.799 -1.019 -5.590 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.518 -0.992 -4.355 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.312 2.562 -4.942 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.562 2.497 -6.207 1.00 0.00 H new ATOM 0 HD13 ILE A 20 6.740 1.005 -5.691 1.00 0.00 H new ATOM 316 N MET A 21 10.484 2.889 -2.371 1.00 0.00 N ATOM 317 CA MET A 21 10.922 4.251 -2.081 1.00 0.00 C ATOM 318 C MET A 21 12.190 4.261 -1.230 1.00 0.00 C ATOM 319 O MET A 21 12.794 5.310 -1.024 1.00 0.00 O ATOM 320 CB MET A 21 9.818 5.056 -1.386 1.00 0.00 C ATOM 321 CG MET A 21 9.461 4.557 0.003 1.00 0.00 C ATOM 322 SD MET A 21 8.176 5.555 0.778 1.00 0.00 S ATOM 323 CE MET A 21 7.914 4.642 2.295 1.00 0.00 C ATOM 0 H MET A 21 9.755 2.532 -1.753 1.00 0.00 H new ATOM 0 HA MET A 21 11.146 4.724 -3.037 1.00 0.00 H new ATOM 0 HB2 MET A 21 10.133 6.097 -1.315 1.00 0.00 H new ATOM 0 HB3 MET A 21 8.923 5.035 -2.008 1.00 0.00 H new ATOM 0 HG2 MET A 21 9.126 3.522 -0.060 1.00 0.00 H new ATOM 0 HG3 MET A 21 10.352 4.565 0.630 1.00 0.00 H new ATOM 0 HE1 MET A 21 6.852 4.428 2.412 1.00 0.00 H new ATOM 0 HE2 MET A 21 8.471 3.706 2.257 1.00 0.00 H new ATOM 0 HE3 MET A 21 8.260 5.236 3.141 1.00 0.00 H new ATOM 333 N ASN A 22 12.599 3.093 -0.744 1.00 0.00 N ATOM 334 CA ASN A 22 13.808 3.000 0.070 1.00 0.00 C ATOM 335 C ASN A 22 15.008 2.675 -0.799 1.00 0.00 C ATOM 336 O ASN A 22 16.151 2.919 -0.413 1.00 0.00 O ATOM 337 CB ASN A 22 13.681 1.924 1.153 1.00 0.00 C ATOM 338 CG ASN A 22 12.520 2.151 2.095 1.00 0.00 C ATOM 339 OD1 ASN A 22 12.103 3.282 2.343 1.00 0.00 O ATOM 340 ND2 ASN A 22 11.999 1.067 2.643 1.00 0.00 N ATOM 0 H ASN A 22 12.118 2.207 -0.897 1.00 0.00 H new ATOM 0 HA ASN A 22 13.944 3.969 0.551 1.00 0.00 H new ATOM 0 HB2 ASN A 22 13.566 0.951 0.676 1.00 0.00 H new ATOM 0 HB3 ASN A 22 14.605 1.889 1.730 1.00 0.00 H new ATOM 0 HD21 ASN A 22 11.222 1.150 3.298 1.00 0.00 H new ATOM 0 HD22 ASN A 22 12.374 0.147 2.411 1.00 0.00 H new ATOM 347 N SER A 23 14.742 2.116 -1.968 1.00 0.00 N ATOM 348 CA SER A 23 15.796 1.685 -2.865 1.00 0.00 C ATOM 349 C SER A 23 16.247 2.845 -3.750 1.00 0.00 C ATOM 350 O SER A 23 17.272 3.478 -3.426 1.00 0.00 O ATOM 351 CB SER A 23 15.300 0.513 -3.717 1.00 0.00 C ATOM 352 OG SER A 23 14.810 -0.541 -2.897 1.00 0.00 O ATOM 353 OXT SER A 23 15.562 3.141 -4.748 1.00 0.00 O ATOM 0 H SER A 23 13.798 1.950 -2.318 1.00 0.00 H new ATOM 0 HA SER A 23 16.653 1.354 -2.279 1.00 0.00 H new ATOM 0 HB2 SER A 23 14.511 0.854 -4.387 1.00 0.00 H new ATOM 0 HB3 SER A 23 16.113 0.144 -4.343 1.00 0.00 H new ATOM 0 HG SER A 23 14.497 -1.277 -3.463 1.00 0.00 H new TER 359 SER A 23