USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 177 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+ -113:sc= 0.148 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HD1:sc= -0.118 K(o=-0.12,f=-0.73) USER MOD Single : A 23 SER OG : rot -58:sc= 0.232 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.277 -14.984 3.856 1.00 0.00 N ATOM 2 CA GLY A 1 -2.893 -15.125 3.436 1.00 0.00 C ATOM 3 C GLY A 1 -2.187 -13.793 3.457 1.00 0.00 C ATOM 4 O GLY A 1 -2.847 -12.768 3.543 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.415 -15.470 4.765 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.506 -13.975 3.965 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.902 -15.406 3.139 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.378 -15.825 4.095 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.855 -15.546 2.431 1.00 0.00 H new ATOM 9 N LEU A 2 -0.837 -13.795 3.367 1.00 0.00 N ATOM 10 CA LEU A 2 -0.100 -12.532 3.363 1.00 0.00 C ATOM 11 C LEU A 2 -0.379 -11.732 2.112 1.00 0.00 C ATOM 12 O LEU A 2 -0.154 -10.534 2.150 1.00 0.00 O ATOM 13 CB LEU A 2 1.432 -12.765 3.525 1.00 0.00 C ATOM 14 CG LEU A 2 2.111 -13.385 2.260 1.00 0.00 C ATOM 15 CD1 LEU A 2 2.798 -12.298 1.384 1.00 0.00 C ATOM 16 CD2 LEU A 2 3.156 -14.465 2.660 1.00 0.00 C ATOM 0 H LEU A 2 -0.260 -14.634 3.299 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.450 -11.957 4.220 1.00 0.00 H new ATOM 0 HB2 LEU A 2 1.913 -11.814 3.755 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.602 -13.423 4.377 1.00 0.00 H new ATOM 0 HG LEU A 2 1.319 -13.852 1.674 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.258 -12.768 0.515 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.054 -11.574 1.053 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.564 -11.790 1.969 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.613 -14.880 1.761 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.927 -14.012 3.283 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.662 -15.261 3.216 1.00 0.00 H new ATOM 28 N LYS A 3 -0.844 -12.345 0.997 1.00 0.00 N ATOM 29 CA LYS A 3 -1.029 -11.576 -0.233 1.00 0.00 C ATOM 30 C LYS A 3 -2.129 -10.558 -0.051 1.00 0.00 C ATOM 31 O LYS A 3 -1.936 -9.415 -0.431 1.00 0.00 O ATOM 32 CB LYS A 3 -1.357 -12.506 -1.434 1.00 0.00 C ATOM 33 CG LYS A 3 -1.437 -11.777 -2.807 1.00 0.00 C ATOM 34 CD LYS A 3 -0.104 -11.076 -3.201 1.00 0.00 C ATOM 35 CE LYS A 3 -0.027 -10.690 -4.706 1.00 0.00 C ATOM 36 NZ LYS A 3 0.200 -11.851 -5.602 1.00 0.00 N ATOM 0 H LYS A 3 -1.087 -13.334 0.933 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.094 -11.059 -0.450 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.597 -13.285 -1.493 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.308 -13.003 -1.244 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.705 -12.498 -3.580 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.235 -11.035 -2.773 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.017 -10.177 -2.597 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.729 -11.736 -2.960 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.954 -10.194 -4.994 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.778 -9.969 -4.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.241 -11.525 -6.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.098 -12.312 -5.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.580 -12.531 -5.494 1.00 0.00 H new ATOM 50 N GLU A 4 -3.289 -10.941 0.529 1.00 0.00 N ATOM 51 CA GLU A 4 -4.345 -9.955 0.759 1.00 0.00 C ATOM 52 C GLU A 4 -3.815 -8.857 1.652 1.00 0.00 C ATOM 53 O GLU A 4 -4.050 -7.693 1.365 1.00 0.00 O ATOM 54 CB GLU A 4 -5.593 -10.564 1.460 1.00 0.00 C ATOM 55 CG GLU A 4 -6.405 -11.504 0.530 1.00 0.00 C ATOM 56 CD GLU A 4 -7.028 -10.727 -0.602 1.00 0.00 C ATOM 57 OE1 GLU A 4 -7.999 -9.967 -0.336 1.00 0.00 O ATOM 58 OE2 GLU A 4 -6.556 -10.865 -1.763 1.00 0.00 O ATOM 0 H GLU A 4 -3.505 -11.890 0.833 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.644 -9.580 -0.220 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.274 -11.120 2.342 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.239 -9.758 1.808 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.752 -12.280 0.129 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.183 -12.007 1.104 1.00 0.00 H new ATOM 65 N ILE A 5 -3.105 -9.215 2.744 1.00 0.00 N ATOM 66 CA ILE A 5 -2.640 -8.192 3.681 1.00 0.00 C ATOM 67 C ILE A 5 -1.675 -7.282 2.958 1.00 0.00 C ATOM 68 O ILE A 5 -1.790 -6.074 3.087 1.00 0.00 O ATOM 69 CB ILE A 5 -1.980 -8.815 4.952 1.00 0.00 C ATOM 70 CG1 ILE A 5 -3.050 -9.596 5.781 1.00 0.00 C ATOM 71 CG2 ILE A 5 -1.287 -7.718 5.812 1.00 0.00 C ATOM 72 CD1 ILE A 5 -2.456 -10.456 6.930 1.00 0.00 C ATOM 0 H ILE A 5 -2.852 -10.173 2.986 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.498 -7.620 4.033 1.00 0.00 H new ATOM 0 HB ILE A 5 -1.209 -9.518 4.638 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -3.758 -8.883 6.203 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.613 -10.244 5.109 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -0.835 -8.177 6.691 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -0.514 -7.227 5.221 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -2.026 -6.981 6.127 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.262 -10.966 7.457 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -1.770 -11.194 6.515 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.918 -9.812 7.626 1.00 0.00 H new ATOM 84 N PHE A 6 -0.708 -7.844 2.201 1.00 0.00 N ATOM 85 CA PHE A 6 0.283 -7.001 1.542 1.00 0.00 C ATOM 86 C PHE A 6 -0.428 -6.157 0.511 1.00 0.00 C ATOM 87 O PHE A 6 -0.381 -4.941 0.604 1.00 0.00 O ATOM 88 CB PHE A 6 1.410 -7.816 0.842 1.00 0.00 C ATOM 89 CG PHE A 6 2.465 -8.439 1.773 1.00 0.00 C ATOM 90 CD1 PHE A 6 2.240 -8.679 3.135 1.00 0.00 C ATOM 91 CD2 PHE A 6 3.709 -8.778 1.227 1.00 0.00 C ATOM 92 CE1 PHE A 6 3.251 -9.220 3.937 1.00 0.00 C ATOM 93 CE2 PHE A 6 4.727 -9.303 2.027 1.00 0.00 C ATOM 94 CZ PHE A 6 4.499 -9.524 3.387 1.00 0.00 C ATOM 0 H PHE A 6 -0.602 -8.846 2.041 1.00 0.00 H new ATOM 0 HA PHE A 6 0.763 -6.391 2.307 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.948 -8.615 0.262 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.919 -7.162 0.134 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.279 -8.445 3.569 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.884 -8.631 0.171 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.066 -9.403 4.985 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.688 -9.537 1.595 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.283 -9.928 4.010 1.00 0.00 H new ATOM 104 N LYS A 7 -1.075 -6.798 -0.486 1.00 0.00 N ATOM 105 CA LYS A 7 -1.594 -6.055 -1.631 1.00 0.00 C ATOM 106 C LYS A 7 -2.547 -4.975 -1.171 1.00 0.00 C ATOM 107 O LYS A 7 -2.390 -3.837 -1.584 1.00 0.00 O ATOM 108 CB LYS A 7 -2.302 -7.009 -2.640 1.00 0.00 C ATOM 109 CG LYS A 7 -2.638 -6.348 -4.009 1.00 0.00 C ATOM 110 CD LYS A 7 -1.394 -6.214 -4.935 1.00 0.00 C ATOM 111 CE LYS A 7 -1.706 -5.513 -6.287 1.00 0.00 C ATOM 112 NZ LYS A 7 -2.689 -6.240 -7.125 1.00 0.00 N ATOM 0 H LYS A 7 -1.243 -7.804 -0.514 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.752 -5.586 -2.140 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.664 -7.875 -2.814 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.224 -7.377 -2.190 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.400 -6.940 -4.516 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.064 -5.360 -3.835 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.620 -5.652 -4.413 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.989 -7.206 -5.133 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.084 -4.510 -6.087 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.779 -5.398 -6.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.847 -5.715 -8.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.323 -7.188 -7.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.588 -6.328 -6.609 1.00 0.00 H new ATOM 126 N ALA A 8 -3.541 -5.312 -0.317 1.00 0.00 N ATOM 127 CA ALA A 8 -4.504 -4.299 0.113 1.00 0.00 C ATOM 128 C ALA A 8 -3.837 -3.308 1.038 1.00 0.00 C ATOM 129 O ALA A 8 -3.995 -2.114 0.835 1.00 0.00 O ATOM 130 CB ALA A 8 -5.717 -4.930 0.846 1.00 0.00 C ATOM 0 H ALA A 8 -3.687 -6.244 0.070 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.865 -3.796 -0.784 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.408 -4.144 1.149 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.226 -5.623 0.176 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.370 -5.467 1.728 1.00 0.00 H new ATOM 136 N GLY A 9 -3.098 -3.787 2.064 1.00 0.00 N ATOM 137 CA GLY A 9 -2.511 -2.867 3.034 1.00 0.00 C ATOM 138 C GLY A 9 -1.653 -1.842 2.338 1.00 0.00 C ATOM 139 O GLY A 9 -1.953 -0.661 2.425 1.00 0.00 O ATOM 0 H GLY A 9 -2.904 -4.775 2.230 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.301 -2.368 3.595 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.911 -3.423 3.754 1.00 0.00 H new ATOM 143 N LEU A 10 -0.581 -2.278 1.639 1.00 0.00 N ATOM 144 CA LEU A 10 0.279 -1.308 0.966 1.00 0.00 C ATOM 145 C LEU A 10 -0.519 -0.586 -0.092 1.00 0.00 C ATOM 146 O LEU A 10 -0.254 0.586 -0.297 1.00 0.00 O ATOM 147 CB LEU A 10 1.597 -1.928 0.412 1.00 0.00 C ATOM 148 CG LEU A 10 1.449 -2.753 -0.906 1.00 0.00 C ATOM 149 CD1 LEU A 10 1.612 -1.868 -2.176 1.00 0.00 C ATOM 150 CD2 LEU A 10 2.495 -3.903 -0.949 1.00 0.00 C ATOM 0 H LEU A 10 -0.307 -3.255 1.534 1.00 0.00 H new ATOM 0 HA LEU A 10 0.617 -0.583 1.706 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.312 -1.124 0.238 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.025 -2.574 1.179 1.00 0.00 H new ATOM 0 HG LEU A 10 0.440 -3.166 -0.906 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.501 -2.486 -3.067 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.849 -1.089 -2.177 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.600 -1.408 -2.174 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.377 -4.467 -1.874 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.500 -3.483 -0.906 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.342 -4.566 -0.098 1.00 0.00 H new ATOM 162 N GLY A 11 -1.491 -1.234 -0.774 1.00 0.00 N ATOM 163 CA GLY A 11 -2.239 -0.535 -1.817 1.00 0.00 C ATOM 164 C GLY A 11 -2.891 0.715 -1.279 1.00 0.00 C ATOM 165 O GLY A 11 -2.852 1.740 -1.940 1.00 0.00 O ATOM 0 H GLY A 11 -1.762 -2.206 -0.622 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.569 -0.275 -2.636 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.001 -1.198 -2.227 1.00 0.00 H new ATOM 169 N SER A 12 -3.511 0.644 -0.080 1.00 0.00 N ATOM 170 CA SER A 12 -4.153 1.830 0.482 1.00 0.00 C ATOM 171 C SER A 12 -3.120 2.775 1.052 1.00 0.00 C ATOM 172 O SER A 12 -3.178 3.961 0.771 1.00 0.00 O ATOM 173 CB SER A 12 -5.147 1.446 1.611 1.00 0.00 C ATOM 174 OG SER A 12 -5.752 2.614 2.191 1.00 0.00 O ATOM 0 H SER A 12 -3.575 -0.197 0.493 1.00 0.00 H new ATOM 0 HA SER A 12 -4.696 2.318 -0.327 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.922 0.793 1.210 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.624 0.883 2.384 1.00 0.00 H new ATOM 0 HG SER A 12 -6.374 2.343 2.898 1.00 0.00 H new ATOM 180 N LEU A 13 -2.176 2.265 1.875 1.00 0.00 N ATOM 181 CA LEU A 13 -1.253 3.158 2.573 1.00 0.00 C ATOM 182 C LEU A 13 -0.342 3.856 1.592 1.00 0.00 C ATOM 183 O LEU A 13 -0.152 5.053 1.737 1.00 0.00 O ATOM 184 CB LEU A 13 -0.375 2.409 3.614 1.00 0.00 C ATOM 185 CG LEU A 13 -1.164 1.780 4.805 1.00 0.00 C ATOM 186 CD1 LEU A 13 -0.217 0.864 5.630 1.00 0.00 C ATOM 187 CD2 LEU A 13 -1.791 2.856 5.737 1.00 0.00 C ATOM 0 H LEU A 13 -2.043 1.271 2.062 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.872 3.884 3.100 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.175 1.619 3.103 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.364 3.104 4.013 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.983 1.198 4.383 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.769 0.425 6.461 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.169 0.070 4.991 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.614 1.454 6.017 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.328 2.366 6.549 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.002 3.483 6.151 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.483 3.474 5.165 1.00 0.00 H new ATOM 199 N VAL A 14 0.239 3.143 0.601 1.00 0.00 N ATOM 200 CA VAL A 14 1.179 3.795 -0.312 1.00 0.00 C ATOM 201 C VAL A 14 0.568 5.054 -0.877 1.00 0.00 C ATOM 202 O VAL A 14 1.283 6.030 -1.024 1.00 0.00 O ATOM 203 CB VAL A 14 1.683 2.875 -1.467 1.00 0.00 C ATOM 204 CG1 VAL A 14 0.594 2.616 -2.546 1.00 0.00 C ATOM 205 CG2 VAL A 14 2.946 3.474 -2.149 1.00 0.00 C ATOM 0 H VAL A 14 0.076 2.152 0.423 1.00 0.00 H new ATOM 0 HA VAL A 14 2.058 4.039 0.284 1.00 0.00 H new ATOM 0 HB VAL A 14 1.933 1.920 -1.004 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.000 1.970 -3.325 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.267 2.132 -2.085 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.285 3.564 -2.986 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.275 2.812 -2.950 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.706 4.453 -2.563 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.743 3.577 -1.413 1.00 0.00 H new ATOM 215 N LYS A 15 -0.747 5.071 -1.193 1.00 0.00 N ATOM 216 CA LYS A 15 -1.331 6.294 -1.735 1.00 0.00 C ATOM 217 C LYS A 15 -1.299 7.345 -0.651 1.00 0.00 C ATOM 218 O LYS A 15 -0.745 8.408 -0.878 1.00 0.00 O ATOM 219 CB LYS A 15 -2.782 6.097 -2.257 1.00 0.00 C ATOM 220 CG LYS A 15 -2.835 5.134 -3.474 1.00 0.00 C ATOM 221 CD LYS A 15 -4.240 5.033 -4.138 1.00 0.00 C ATOM 222 CE LYS A 15 -5.367 4.514 -3.194 1.00 0.00 C ATOM 223 NZ LYS A 15 -6.174 5.601 -2.586 1.00 0.00 N ATOM 0 H LYS A 15 -1.389 4.286 -1.085 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.743 6.602 -2.600 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.406 5.703 -1.455 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.200 7.063 -2.540 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.114 5.468 -4.221 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.524 4.140 -3.152 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.522 6.017 -4.513 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.173 4.371 -5.001 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.026 3.853 -3.757 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.919 3.916 -2.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.904 5.189 -1.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.556 6.219 -2.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.629 6.158 -3.338 1.00 0.00 H new ATOM 237 N GLY A 16 -1.876 7.076 0.541 1.00 0.00 N ATOM 238 CA GLY A 16 -1.902 8.103 1.579 1.00 0.00 C ATOM 239 C GLY A 16 -0.524 8.621 1.919 1.00 0.00 C ATOM 240 O GLY A 16 -0.395 9.803 2.198 1.00 0.00 O ATOM 0 H GLY A 16 -2.312 6.189 0.793 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.527 8.933 1.248 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.364 7.694 2.478 1.00 0.00 H new ATOM 244 N ILE A 17 0.511 7.749 1.923 1.00 0.00 N ATOM 245 CA ILE A 17 1.847 8.175 2.338 1.00 0.00 C ATOM 246 C ILE A 17 2.551 8.790 1.149 1.00 0.00 C ATOM 247 O ILE A 17 2.924 9.951 1.212 1.00 0.00 O ATOM 248 CB ILE A 17 2.656 6.987 2.954 1.00 0.00 C ATOM 249 CG1 ILE A 17 1.923 6.440 4.220 1.00 0.00 C ATOM 250 CG2 ILE A 17 4.113 7.428 3.276 1.00 0.00 C ATOM 251 CD1 ILE A 17 2.555 5.146 4.800 1.00 0.00 C ATOM 0 H ILE A 17 0.440 6.769 1.648 1.00 0.00 H new ATOM 0 HA ILE A 17 1.766 8.925 3.125 1.00 0.00 H new ATOM 0 HB ILE A 17 2.715 6.178 2.226 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.924 7.211 4.991 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.881 6.243 3.968 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.661 6.589 3.704 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.605 7.754 2.360 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.095 8.251 3.990 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.991 4.827 5.677 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.529 4.359 4.046 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.589 5.342 5.085 1.00 0.00 H new ATOM 263 N ALA A 18 2.758 8.019 0.056 1.00 0.00 N ATOM 264 CA ALA A 18 3.543 8.532 -1.064 1.00 0.00 C ATOM 265 C ALA A 18 2.917 9.771 -1.655 1.00 0.00 C ATOM 266 O ALA A 18 3.673 10.638 -2.061 1.00 0.00 O ATOM 267 CB ALA A 18 3.719 7.486 -2.196 1.00 0.00 C ATOM 0 H ALA A 18 2.401 7.071 -0.063 1.00 0.00 H new ATOM 0 HA ALA A 18 4.523 8.771 -0.650 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.310 7.919 -3.003 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.231 6.607 -1.803 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.740 7.195 -2.578 1.00 0.00 H new ATOM 273 N ALA A 19 1.570 9.885 -1.723 1.00 0.00 N ATOM 274 CA ALA A 19 0.958 11.069 -2.332 1.00 0.00 C ATOM 275 C ALA A 19 1.679 12.339 -1.944 1.00 0.00 C ATOM 276 O ALA A 19 1.931 13.160 -2.811 1.00 0.00 O ATOM 277 CB ALA A 19 -0.529 11.239 -1.925 1.00 0.00 C ATOM 0 H ALA A 19 0.911 9.190 -1.373 1.00 0.00 H new ATOM 0 HA ALA A 19 1.032 10.906 -3.407 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.937 12.130 -2.402 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.096 10.365 -2.244 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.600 11.342 -0.842 1.00 0.00 H new ATOM 283 N HIS A 20 2.025 12.527 -0.650 1.00 0.00 N ATOM 284 CA HIS A 20 2.696 13.767 -0.264 1.00 0.00 C ATOM 285 C HIS A 20 3.964 13.922 -1.075 1.00 0.00 C ATOM 286 O HIS A 20 4.180 14.985 -1.635 1.00 0.00 O ATOM 287 CB HIS A 20 3.012 13.823 1.254 1.00 0.00 C ATOM 288 CG HIS A 20 3.398 15.225 1.652 1.00 0.00 C ATOM 289 ND1 HIS A 20 4.547 15.790 1.353 1.00 0.00 N ATOM 290 CD2 HIS A 20 2.630 16.085 2.352 1.00 0.00 C ATOM 291 CE1 HIS A 20 4.573 16.996 1.825 1.00 0.00 C ATOM 292 NE2 HIS A 20 3.494 17.234 2.417 1.00 0.00 N ATOM 0 H HIS A 20 1.856 11.864 0.106 1.00 0.00 H new ATOM 0 HA HIS A 20 2.017 14.594 -0.472 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.142 13.501 1.826 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.822 13.133 1.490 1.00 0.00 H new ATOM 0 HD2 HIS A 20 1.637 15.948 2.754 1.00 0.00 H new ATOM 0 HE1 HIS A 20 5.396 17.688 1.724 1.00 0.00 H new ATOM 0 HE2 HIS A 20 3.262 18.114 2.878 1.00 0.00 H new ATOM 300 N VAL A 21 4.808 12.866 -1.152 1.00 0.00 N ATOM 301 CA VAL A 21 6.034 12.952 -1.945 1.00 0.00 C ATOM 302 C VAL A 21 5.676 12.799 -3.409 1.00 0.00 C ATOM 303 O VAL A 21 5.796 13.767 -4.145 1.00 0.00 O ATOM 304 CB VAL A 21 7.108 11.922 -1.476 1.00 0.00 C ATOM 305 CG1 VAL A 21 8.334 11.910 -2.431 1.00 0.00 C ATOM 306 CG2 VAL A 21 7.562 12.238 -0.023 1.00 0.00 C ATOM 0 H VAL A 21 4.660 11.972 -0.684 1.00 0.00 H new ATOM 0 HA VAL A 21 6.494 13.929 -1.798 1.00 0.00 H new ATOM 0 HB VAL A 21 6.654 10.931 -1.499 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.064 11.182 -2.077 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.010 11.639 -3.436 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.789 12.900 -2.451 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.311 11.511 0.290 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.990 13.240 0.015 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.703 12.185 0.646 1.00 0.00 H new ATOM 316 N ALA A 22 5.238 11.599 -3.859 1.00 0.00 N ATOM 317 CA ALA A 22 4.898 11.400 -5.267 1.00 0.00 C ATOM 318 C ALA A 22 3.488 11.893 -5.509 1.00 0.00 C ATOM 319 O ALA A 22 2.593 11.084 -5.698 1.00 0.00 O ATOM 320 CB ALA A 22 5.049 9.903 -5.654 1.00 0.00 C ATOM 0 H ALA A 22 5.117 10.775 -3.271 1.00 0.00 H new ATOM 0 HA ALA A 22 5.582 11.970 -5.896 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.792 9.771 -6.705 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.079 9.587 -5.490 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.382 9.299 -5.039 1.00 0.00 H new ATOM 326 N SER A 23 3.269 13.229 -5.517 1.00 0.00 N ATOM 327 CA SER A 23 1.937 13.751 -5.813 1.00 0.00 C ATOM 328 C SER A 23 1.671 13.539 -7.280 1.00 0.00 C ATOM 329 O SER A 23 1.404 14.467 -8.025 1.00 0.00 O ATOM 330 CB SER A 23 1.814 15.246 -5.413 1.00 0.00 C ATOM 331 OG SER A 23 0.502 15.762 -5.696 1.00 0.00 O ATOM 0 H SER A 23 3.979 13.936 -5.327 1.00 0.00 H new ATOM 0 HA SER A 23 1.188 13.220 -5.226 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.028 15.358 -4.350 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.560 15.830 -5.952 1.00 0.00 H new ATOM 0 HG SER A 23 0.306 15.651 -6.650 1.00 0.00 H new TER 337 SER A 23