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 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0796) USER MOD Single : A 14 LYS NZ :NH3+ -111:sc= 0.375 (180deg=0.224) USER MOD Single : A 21 MET CE :methyl 161:sc= -0.097 (180deg=-0.543) USER MOD Single : A 22 ASN :FLIP amide:sc=-0.00742 F(o=-1.1,f=-0.0074) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.619 4.615 -4.193 1.00 0.00 N ATOM 2 CA GLY A 1 -11.371 3.555 -3.485 1.00 0.00 C ATOM 3 C GLY A 1 -11.951 4.041 -2.172 1.00 0.00 C ATOM 4 O GLY A 1 -13.166 4.191 -2.046 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.241 4.236 -5.085 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.253 5.413 -4.397 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.833 4.941 -3.595 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.177 3.195 -4.125 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.711 2.708 -3.297 1.00 0.00 H new ATOM 10 N ILE A 2 -11.066 4.310 -1.207 1.00 0.00 N ATOM 11 CA ILE A 2 -11.461 4.708 0.149 1.00 0.00 C ATOM 12 C ILE A 2 -12.112 3.543 0.903 1.00 0.00 C ATOM 13 O ILE A 2 -12.981 2.847 0.377 1.00 0.00 O ATOM 14 CB ILE A 2 -12.410 5.935 0.147 1.00 0.00 C ATOM 15 CG1 ILE A 2 -11.713 7.136 -0.499 1.00 0.00 C ATOM 16 CG2 ILE A 2 -12.861 6.274 1.565 1.00 0.00 C ATOM 17 CD1 ILE A 2 -12.578 8.376 -0.577 1.00 0.00 C ATOM 0 H ILE A 2 -10.056 4.258 -1.343 1.00 0.00 H new ATOM 0 HA ILE A 2 -10.545 4.995 0.666 1.00 0.00 H new ATOM 0 HB ILE A 2 -13.296 5.688 -0.437 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -10.811 7.369 0.067 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -11.396 6.862 -1.505 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -13.526 7.138 1.539 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -13.390 5.422 1.992 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -11.990 6.505 2.178 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -12.015 9.183 -1.046 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -13.468 8.162 -1.169 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -12.874 8.677 0.428 1.00 0.00 H new ATOM 29 N GLY A 3 -11.654 3.316 2.128 1.00 0.00 N ATOM 30 CA GLY A 3 -12.214 2.271 2.964 1.00 0.00 C ATOM 31 C GLY A 3 -11.771 0.879 2.557 1.00 0.00 C ATOM 32 O GLY A 3 -10.961 0.253 3.238 1.00 0.00 O ATOM 0 H GLY A 3 -10.896 3.844 2.561 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.925 2.449 4.000 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -13.302 2.326 2.923 1.00 0.00 H new ATOM 36 N LYS A 4 -12.268 0.411 1.422 1.00 0.00 N ATOM 37 CA LYS A 4 -12.020 -0.954 0.979 1.00 0.00 C ATOM 38 C LYS A 4 -10.820 -0.997 0.054 1.00 0.00 C ATOM 39 O LYS A 4 -10.278 -2.060 -0.237 1.00 0.00 O ATOM 40 CB LYS A 4 -13.261 -1.543 0.300 1.00 0.00 C ATOM 41 CG LYS A 4 -13.968 -0.580 -0.642 1.00 0.00 C ATOM 42 CD LYS A 4 -15.220 -1.208 -1.233 1.00 0.00 C ATOM 43 CE LYS A 4 -16.095 -0.177 -1.928 1.00 0.00 C ATOM 44 NZ LYS A 4 -17.296 -0.795 -2.553 1.00 0.00 N ATOM 0 H LYS A 4 -12.849 0.959 0.787 1.00 0.00 H new ATOM 0 HA LYS A 4 -11.800 -1.566 1.854 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -12.969 -2.432 -0.258 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -13.964 -1.865 1.068 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -14.234 0.330 -0.104 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -13.290 -0.289 -1.445 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -14.936 -1.983 -1.945 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -15.790 -1.695 -0.442 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -16.409 0.577 -1.206 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -15.512 0.337 -2.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -17.865 -0.058 -3.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -16.997 -1.497 -3.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -17.866 -1.263 -1.820 1.00 0.00 H new ATOM 58 N PHE A 5 -10.400 0.177 -0.388 1.00 0.00 N ATOM 59 CA PHE A 5 -9.144 0.308 -1.106 1.00 0.00 C ATOM 60 C PHE A 5 -7.997 -0.009 -0.154 1.00 0.00 C ATOM 61 O PHE A 5 -6.906 -0.394 -0.571 1.00 0.00 O ATOM 62 CB PHE A 5 -9.001 1.729 -1.659 1.00 0.00 C ATOM 63 CG PHE A 5 -7.713 1.980 -2.398 1.00 0.00 C ATOM 64 CD1 PHE A 5 -7.524 1.495 -3.683 1.00 0.00 C ATOM 65 CD2 PHE A 5 -6.692 2.709 -1.804 1.00 0.00 C ATOM 66 CE1 PHE A 5 -6.339 1.727 -4.359 1.00 0.00 C ATOM 67 CE2 PHE A 5 -5.507 2.945 -2.475 1.00 0.00 C ATOM 68 CZ PHE A 5 -5.331 2.454 -3.754 1.00 0.00 C ATOM 0 H PHE A 5 -10.910 1.051 -0.262 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.123 -0.388 -1.944 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -9.836 1.931 -2.330 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -9.076 2.437 -0.834 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.310 0.930 -4.162 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.825 3.097 -0.805 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.202 1.340 -5.358 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.720 3.512 -2.000 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.406 2.638 -4.281 1.00 0.00 H new ATOM 78 N LEU A 6 -8.282 0.119 1.138 1.00 0.00 N ATOM 79 CA LEU A 6 -7.275 -0.076 2.169 1.00 0.00 C ATOM 80 C LEU A 6 -7.021 -1.553 2.409 1.00 0.00 C ATOM 81 O LEU A 6 -5.991 -1.929 2.967 1.00 0.00 O ATOM 82 CB LEU A 6 -7.701 0.610 3.465 1.00 0.00 C ATOM 83 CG LEU A 6 -7.925 2.118 3.348 1.00 0.00 C ATOM 84 CD1 LEU A 6 -8.413 2.685 4.666 1.00 0.00 C ATOM 85 CD2 LEU A 6 -6.646 2.814 2.914 1.00 0.00 C ATOM 0 H LEU A 6 -9.207 0.358 1.495 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.345 0.375 1.824 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.622 0.146 3.819 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.940 0.428 4.224 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.689 2.295 2.591 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.567 3.759 4.565 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.353 2.208 4.942 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.670 2.496 5.441 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.824 3.887 2.836 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.863 2.629 3.650 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.332 2.427 1.945 1.00 0.00 H new ATOM 97 N HIS A 7 -7.953 -2.388 1.974 1.00 0.00 N ATOM 98 CA HIS A 7 -7.774 -3.831 2.061 1.00 0.00 C ATOM 99 C HIS A 7 -6.550 -4.248 1.251 1.00 0.00 C ATOM 100 O HIS A 7 -5.665 -4.942 1.749 1.00 0.00 O ATOM 101 CB HIS A 7 -9.028 -4.555 1.558 1.00 0.00 C ATOM 102 CG HIS A 7 -8.908 -6.051 1.533 1.00 0.00 C ATOM 103 ND1 HIS A 7 -8.975 -6.784 0.370 1.00 0.00 N ATOM 104 CD2 HIS A 7 -8.738 -6.949 2.531 1.00 0.00 C ATOM 105 CE1 HIS A 7 -8.848 -8.067 0.651 1.00 0.00 C ATOM 106 NE2 HIS A 7 -8.703 -8.196 1.956 1.00 0.00 N ATOM 0 H HIS A 7 -8.837 -2.094 1.559 1.00 0.00 H new ATOM 0 HA HIS A 7 -7.617 -4.109 3.103 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -9.871 -4.280 2.192 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -9.258 -4.204 0.552 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -8.647 -6.727 3.584 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -8.861 -8.875 -0.066 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -8.584 -9.077 2.456 1.00 0.00 H new ATOM 115 N SER A 8 -6.489 -3.799 0.006 1.00 0.00 N ATOM 116 CA SER A 8 -5.352 -4.098 -0.843 1.00 0.00 C ATOM 117 C SER A 8 -4.211 -3.129 -0.582 1.00 0.00 C ATOM 118 O SER A 8 -3.058 -3.416 -0.899 1.00 0.00 O ATOM 119 CB SER A 8 -5.757 -4.066 -2.308 1.00 0.00 C ATOM 120 OG SER A 8 -6.849 -4.937 -2.547 1.00 0.00 O ATOM 0 H SER A 8 -7.211 -3.229 -0.435 1.00 0.00 H new ATOM 0 HA SER A 8 -5.004 -5.103 -0.603 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.028 -3.049 -2.593 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.911 -4.357 -2.930 1.00 0.00 H new ATOM 0 HG SER A 8 -7.095 -4.900 -3.495 1.00 0.00 H new ATOM 126 N ALA A 9 -4.526 -1.986 0.019 1.00 0.00 N ATOM 127 CA ALA A 9 -3.498 -1.055 0.461 1.00 0.00 C ATOM 128 C ALA A 9 -2.681 -1.687 1.579 1.00 0.00 C ATOM 129 O ALA A 9 -1.605 -1.207 1.933 1.00 0.00 O ATOM 130 CB ALA A 9 -4.109 0.260 0.920 1.00 0.00 C ATOM 0 H ALA A 9 -5.482 -1.684 0.210 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.841 -0.836 -0.381 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.317 0.935 1.244 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.658 0.714 0.095 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.790 0.074 1.750 1.00 0.00 H new ATOM 136 N LYS A 10 -3.211 -2.767 2.138 1.00 0.00 N ATOM 137 CA LYS A 10 -2.467 -3.566 3.097 1.00 0.00 C ATOM 138 C LYS A 10 -1.817 -4.758 2.409 1.00 0.00 C ATOM 139 O LYS A 10 -0.690 -5.130 2.730 1.00 0.00 O ATOM 140 CB LYS A 10 -3.372 -4.069 4.224 1.00 0.00 C ATOM 141 CG LYS A 10 -3.873 -2.985 5.161 1.00 0.00 C ATOM 142 CD LYS A 10 -4.684 -3.585 6.301 1.00 0.00 C ATOM 143 CE LYS A 10 -5.153 -2.527 7.282 1.00 0.00 C ATOM 144 NZ LYS A 10 -5.853 -3.137 8.442 1.00 0.00 N ATOM 0 H LYS A 10 -4.152 -3.108 1.943 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.696 -2.925 3.525 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.231 -4.577 3.784 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.827 -4.812 4.807 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.027 -2.428 5.565 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.487 -2.275 4.607 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.548 -4.111 5.894 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.079 -4.324 6.826 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.298 -1.950 7.633 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.822 -1.830 6.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.161 -2.388 9.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.682 -3.668 8.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.206 -3.783 8.938 1.00 0.00 H new ATOM 158 N LYS A 11 -2.524 -5.341 1.447 1.00 0.00 N ATOM 159 CA LYS A 11 -2.064 -6.564 0.803 1.00 0.00 C ATOM 160 C LYS A 11 -0.902 -6.289 -0.149 1.00 0.00 C ATOM 161 O LYS A 11 0.095 -7.009 -0.154 1.00 0.00 O ATOM 162 CB LYS A 11 -3.222 -7.227 0.048 1.00 0.00 C ATOM 163 CG LYS A 11 -2.825 -8.487 -0.707 1.00 0.00 C ATOM 164 CD LYS A 11 -2.301 -9.557 0.231 1.00 0.00 C ATOM 165 CE LYS A 11 -1.799 -10.769 -0.535 1.00 0.00 C ATOM 166 NZ LYS A 11 -2.877 -11.433 -1.315 1.00 0.00 N ATOM 0 H LYS A 11 -3.415 -4.987 1.098 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.707 -7.241 1.579 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.011 -7.474 0.758 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.641 -6.509 -0.657 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.686 -8.871 -1.253 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.061 -8.244 -1.446 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.493 -9.148 0.837 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.092 -9.860 0.917 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.001 -10.463 -1.211 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.367 -11.484 0.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.520 -12.327 -1.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.686 -11.628 -0.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.180 -10.809 -2.090 1.00 0.00 H new ATOM 180 N PHE A 12 -1.033 -5.239 -0.940 1.00 0.00 N ATOM 181 CA PHE A 12 -0.030 -4.910 -1.941 1.00 0.00 C ATOM 182 C PHE A 12 0.409 -3.461 -1.787 1.00 0.00 C ATOM 183 O PHE A 12 1.510 -3.091 -2.183 1.00 0.00 O ATOM 184 CB PHE A 12 -0.586 -5.163 -3.348 1.00 0.00 C ATOM 185 CG PHE A 12 0.423 -4.980 -4.452 1.00 0.00 C ATOM 186 CD1 PHE A 12 1.394 -5.943 -4.692 1.00 0.00 C ATOM 187 CD2 PHE A 12 0.405 -3.844 -5.247 1.00 0.00 C ATOM 188 CE1 PHE A 12 2.323 -5.776 -5.704 1.00 0.00 C ATOM 189 CE2 PHE A 12 1.331 -3.672 -6.260 1.00 0.00 C ATOM 190 CZ PHE A 12 2.293 -4.638 -6.487 1.00 0.00 C ATOM 0 H PHE A 12 -1.825 -4.597 -0.910 1.00 0.00 H new ATOM 0 HA PHE A 12 0.840 -5.550 -1.795 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.979 -6.179 -3.394 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.425 -4.489 -3.522 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.425 -6.833 -4.081 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.342 -3.084 -5.073 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.071 -6.535 -5.882 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.302 -2.783 -6.873 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.020 -4.504 -7.275 1.00 0.00 H new ATOM 200 N GLY A 13 -0.450 -2.648 -1.182 1.00 0.00 N ATOM 201 CA GLY A 13 -0.121 -1.257 -0.978 1.00 0.00 C ATOM 202 C GLY A 13 1.095 -1.092 -0.099 1.00 0.00 C ATOM 203 O GLY A 13 1.985 -0.300 -0.396 1.00 0.00 O ATOM 0 H GLY A 13 -1.365 -2.930 -0.831 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.060 -0.781 -1.942 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.970 -0.745 -0.524 1.00 0.00 H new ATOM 207 N LYS A 14 1.148 -1.886 0.957 1.00 0.00 N ATOM 208 CA LYS A 14 2.264 -1.842 1.896 1.00 0.00 C ATOM 209 C LYS A 14 3.494 -2.519 1.305 1.00 0.00 C ATOM 210 O LYS A 14 4.616 -2.308 1.765 1.00 0.00 O ATOM 211 CB LYS A 14 1.882 -2.506 3.219 1.00 0.00 C ATOM 212 CG LYS A 14 0.781 -1.773 3.970 1.00 0.00 C ATOM 213 CD LYS A 14 1.213 -0.365 4.364 1.00 0.00 C ATOM 214 CE LYS A 14 0.079 0.407 5.022 1.00 0.00 C ATOM 215 NZ LYS A 14 -1.031 0.678 4.072 1.00 0.00 N ATOM 0 H LYS A 14 0.430 -2.572 1.189 1.00 0.00 H new ATOM 0 HA LYS A 14 2.503 -0.796 2.087 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.559 -3.528 3.023 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.766 -2.567 3.854 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.112 -1.719 3.347 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.513 -2.336 4.864 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.060 -0.422 5.048 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.554 0.172 3.479 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.301 -0.160 5.872 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.461 1.350 5.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.069 1.696 3.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.870 0.151 3.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.932 0.377 4.496 1.00 0.00 H new ATOM 229 N ALA A 15 3.278 -3.334 0.280 1.00 0.00 N ATOM 230 CA ALA A 15 4.373 -3.989 -0.417 1.00 0.00 C ATOM 231 C ALA A 15 5.025 -3.020 -1.394 1.00 0.00 C ATOM 232 O ALA A 15 6.249 -2.898 -1.448 1.00 0.00 O ATOM 233 CB ALA A 15 3.872 -5.233 -1.141 1.00 0.00 C ATOM 0 H ALA A 15 2.352 -3.556 -0.086 1.00 0.00 H new ATOM 0 HA ALA A 15 5.121 -4.299 0.313 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.703 -5.712 -1.658 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.445 -5.928 -0.418 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.109 -4.950 -1.866 1.00 0.00 H new ATOM 239 N PHE A 16 4.192 -2.311 -2.147 1.00 0.00 N ATOM 240 CA PHE A 16 4.674 -1.343 -3.118 1.00 0.00 C ATOM 241 C PHE A 16 5.300 -0.141 -2.415 1.00 0.00 C ATOM 242 O PHE A 16 6.398 0.291 -2.768 1.00 0.00 O ATOM 243 CB PHE A 16 3.529 -0.895 -4.032 1.00 0.00 C ATOM 244 CG PHE A 16 3.963 0.041 -5.128 1.00 0.00 C ATOM 245 CD1 PHE A 16 4.726 -0.419 -6.191 1.00 0.00 C ATOM 246 CD2 PHE A 16 3.609 1.382 -5.095 1.00 0.00 C ATOM 247 CE1 PHE A 16 5.126 0.439 -7.199 1.00 0.00 C ATOM 248 CE2 PHE A 16 4.005 2.241 -6.100 1.00 0.00 C ATOM 249 CZ PHE A 16 4.764 1.770 -7.152 1.00 0.00 C ATOM 0 H PHE A 16 3.176 -2.391 -2.101 1.00 0.00 H new ATOM 0 HA PHE A 16 5.442 -1.818 -3.729 1.00 0.00 H new ATOM 0 HB2 PHE A 16 3.067 -1.775 -4.479 1.00 0.00 H new ATOM 0 HB3 PHE A 16 2.764 -0.405 -3.429 1.00 0.00 H new ATOM 0 HD1 PHE A 16 5.011 -1.460 -6.232 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.017 1.758 -4.274 1.00 0.00 H new ATOM 0 HE1 PHE A 16 5.720 0.068 -8.021 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.721 3.282 -6.063 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.074 2.443 -7.938 1.00 0.00 H new ATOM 259 N VAL A 17 4.622 0.378 -1.394 1.00 0.00 N ATOM 260 CA VAL A 17 5.127 1.535 -0.665 1.00 0.00 C ATOM 261 C VAL A 17 6.304 1.124 0.219 1.00 0.00 C ATOM 262 O VAL A 17 7.028 1.963 0.754 1.00 0.00 O ATOM 263 CB VAL A 17 4.026 2.205 0.194 1.00 0.00 C ATOM 264 CG1 VAL A 17 3.749 1.414 1.465 1.00 0.00 C ATOM 265 CG2 VAL A 17 4.394 3.647 0.519 1.00 0.00 C ATOM 0 H VAL A 17 3.729 0.018 -1.056 1.00 0.00 H new ATOM 0 HA VAL A 17 5.461 2.267 -1.400 1.00 0.00 H new ATOM 0 HB VAL A 17 3.108 2.212 -0.394 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.971 1.914 2.042 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.417 0.409 1.203 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.660 1.352 2.061 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.606 4.096 1.123 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.332 3.667 1.074 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.508 4.211 -0.407 1.00 0.00 H new ATOM 275 N GLY A 18 6.493 -0.181 0.348 1.00 0.00 N ATOM 276 CA GLY A 18 7.589 -0.703 1.134 1.00 0.00 C ATOM 277 C GLY A 18 8.913 -0.620 0.404 1.00 0.00 C ATOM 278 O GLY A 18 9.971 -0.831 0.994 1.00 0.00 O ATOM 0 H GLY A 18 5.901 -0.892 -0.082 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.658 -0.149 2.070 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.384 -1.742 1.393 1.00 0.00 H new ATOM 282 N GLU A 19 8.854 -0.319 -0.888 1.00 0.00 N ATOM 283 CA GLU A 19 10.062 -0.162 -1.680 1.00 0.00 C ATOM 284 C GLU A 19 10.181 1.265 -2.210 1.00 0.00 C ATOM 285 O GLU A 19 11.239 1.881 -2.097 1.00 0.00 O ATOM 286 CB GLU A 19 10.108 -1.176 -2.832 1.00 0.00 C ATOM 287 CG GLU A 19 8.899 -1.137 -3.748 1.00 0.00 C ATOM 288 CD GLU A 19 9.030 -2.086 -4.917 1.00 0.00 C ATOM 289 OE1 GLU A 19 8.742 -3.291 -4.747 1.00 0.00 O ATOM 290 OE2 GLU A 19 9.441 -1.639 -6.008 1.00 0.00 O ATOM 0 H GLU A 19 7.986 -0.180 -1.405 1.00 0.00 H new ATOM 0 HA GLU A 19 10.914 -0.358 -1.029 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.004 -0.994 -3.425 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.200 -2.179 -2.414 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.006 -1.390 -3.177 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.762 -0.122 -4.121 1.00 0.00 H new ATOM 297 N ILE A 20 9.088 1.807 -2.745 1.00 0.00 N ATOM 298 CA ILE A 20 9.100 3.151 -3.326 1.00 0.00 C ATOM 299 C ILE A 20 9.019 4.226 -2.222 1.00 0.00 C ATOM 300 O ILE A 20 8.211 5.159 -2.267 1.00 0.00 O ATOM 301 CB ILE A 20 7.958 3.317 -4.368 1.00 0.00 C ATOM 302 CG1 ILE A 20 8.099 4.634 -5.140 1.00 0.00 C ATOM 303 CG2 ILE A 20 6.588 3.228 -3.709 1.00 0.00 C ATOM 304 CD1 ILE A 20 9.369 4.721 -5.958 1.00 0.00 C ATOM 0 H ILE A 20 8.183 1.338 -2.789 1.00 0.00 H new ATOM 0 HA ILE A 20 10.045 3.287 -3.852 1.00 0.00 H new ATOM 0 HB ILE A 20 8.045 2.495 -5.078 1.00 0.00 H new ATOM 0 HG12 ILE A 20 7.241 4.752 -5.802 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.073 5.464 -4.434 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.812 3.348 -4.465 1.00 0.00 H new ATOM 0 HG22 ILE A 20 6.478 2.256 -3.228 1.00 0.00 H new ATOM 0 HG23 ILE A 20 6.492 4.016 -2.962 1.00 0.00 H new ATOM 0 HD11 ILE A 20 9.402 5.679 -6.477 1.00 0.00 H new ATOM 0 HD12 ILE A 20 10.233 4.635 -5.299 1.00 0.00 H new ATOM 0 HD13 ILE A 20 9.388 3.912 -6.688 1.00 0.00 H new ATOM 316 N MET A 21 9.878 4.079 -1.226 1.00 0.00 N ATOM 317 CA MET A 21 9.924 4.998 -0.099 1.00 0.00 C ATOM 318 C MET A 21 11.368 5.285 0.298 1.00 0.00 C ATOM 319 O MET A 21 11.800 6.436 0.322 1.00 0.00 O ATOM 320 CB MET A 21 9.158 4.419 1.095 1.00 0.00 C ATOM 321 CG MET A 21 9.169 5.313 2.328 1.00 0.00 C ATOM 322 SD MET A 21 8.355 6.899 2.055 1.00 0.00 S ATOM 323 CE MET A 21 6.674 6.368 1.747 1.00 0.00 C ATOM 0 H MET A 21 10.561 3.323 -1.175 1.00 0.00 H new ATOM 0 HA MET A 21 9.451 5.933 -0.401 1.00 0.00 H new ATOM 0 HB2 MET A 21 8.125 4.239 0.798 1.00 0.00 H new ATOM 0 HB3 MET A 21 9.588 3.452 1.356 1.00 0.00 H new ATOM 0 HG2 MET A 21 8.676 4.795 3.150 1.00 0.00 H new ATOM 0 HG3 MET A 21 10.200 5.488 2.634 1.00 0.00 H new ATOM 0 HE1 MET A 21 5.995 7.208 1.894 1.00 0.00 H new ATOM 0 HE2 MET A 21 6.588 6.007 0.722 1.00 0.00 H new ATOM 0 HE3 MET A 21 6.414 5.566 2.437 1.00 0.00 H new ATOM 333 N ASN A 22 12.113 4.229 0.602 1.00 0.00 N ATOM 334 CA ASN A 22 13.498 4.368 1.037 1.00 0.00 C ATOM 335 C ASN A 22 14.442 3.793 -0.014 1.00 0.00 C ATOM 336 O ASN A 22 15.611 3.514 0.262 1.00 0.00 O ATOM 337 CB ASN A 22 13.711 3.659 2.380 1.00 0.00 C ATOM 338 CG ASN A 22 12.838 4.217 3.492 1.00 0.00 C ATOM 339 OD1 ASN A 22 12.600 5.520 3.466 1.00 0.00 O flip ATOM 340 ND2 ASN A 22 12.383 3.481 4.370 1.00 0.00 N flip ATOM 0 H ASN A 22 11.781 3.266 0.555 1.00 0.00 H new ATOM 0 HA ASN A 22 13.716 5.428 1.164 1.00 0.00 H new ATOM 0 HB2 ASN A 22 13.502 2.596 2.260 1.00 0.00 H new ATOM 0 HB3 ASN A 22 14.758 3.747 2.669 1.00 0.00 H new ATOM 0 HD21 ASN A 22 12.589 2.482 4.355 1.00 0.00 H new ATOM 0 HD22 ASN A 22 11.801 3.871 5.111 1.00 0.00 H new ATOM 347 N SER A 23 13.923 3.610 -1.218 1.00 0.00 N ATOM 348 CA SER A 23 14.708 3.095 -2.326 1.00 0.00 C ATOM 349 C SER A 23 14.613 4.045 -3.510 1.00 0.00 C ATOM 350 O SER A 23 15.614 4.731 -3.809 1.00 0.00 O ATOM 351 CB SER A 23 14.223 1.700 -2.727 1.00 0.00 C ATOM 352 OG SER A 23 14.278 0.804 -1.627 1.00 0.00 O ATOM 353 OXT SER A 23 13.526 4.129 -4.115 1.00 0.00 O ATOM 0 H SER A 23 12.951 3.813 -1.453 1.00 0.00 H new ATOM 0 HA SER A 23 15.749 3.018 -2.012 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.201 1.760 -3.100 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.838 1.318 -3.542 1.00 0.00 H new ATOM 0 HG SER A 23 13.961 -0.080 -1.909 1.00 0.00 H new TER 359 SER A 23