USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 168 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= -0.0883 USER MOD Single : A 3 MET CE :methyl -162:sc= -0.824 (180deg=-1.23) USER MOD Single : A 4 LYS NZ :NH3+ 145:sc=-0.00246 (180deg=-1.15) USER MOD Single : A 6 SER OG : rot 30:sc= 1.31 USER MOD Single : A 12 TYR OH : rot 173:sc= -0.35 USER MOD Single : A 20 GLN : amide:sc= -1.25 K(o=-1.3,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -1.491 8.687 7.658 1.00 0.00 N ATOM 2 CA SER A 1 -2.894 8.249 7.772 1.00 0.00 C ATOM 3 C SER A 1 -3.492 7.975 6.379 1.00 0.00 C ATOM 4 O SER A 1 -3.350 8.798 5.469 1.00 0.00 O ATOM 5 CB SER A 1 -3.715 9.320 8.497 1.00 0.00 C ATOM 6 OG SER A 1 -3.696 10.556 7.793 1.00 0.00 O ATOM 0 H1 SER A 1 -1.105 8.867 8.607 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.932 7.944 7.192 1.00 0.00 H new ATOM 0 H3 SER A 1 -1.445 9.560 7.094 1.00 0.00 H new ATOM 0 HA SER A 1 -2.925 7.323 8.347 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.744 8.978 8.607 1.00 0.00 H new ATOM 0 HB3 SER A 1 -3.318 9.466 9.502 1.00 0.00 H new ATOM 0 HG SER A 1 -4.230 11.218 8.280 1.00 0.00 H new ATOM 13 N SER A 2 -4.191 6.817 6.240 1.00 0.00 N ATOM 14 CA SER A 2 -4.866 6.311 4.996 1.00 0.00 C ATOM 15 C SER A 2 -3.969 6.263 3.727 1.00 0.00 C ATOM 16 O SER A 2 -3.497 7.325 3.302 1.00 0.00 O ATOM 17 CB SER A 2 -6.187 7.046 4.679 1.00 0.00 C ATOM 18 OG SER A 2 -7.052 7.027 5.807 1.00 0.00 O ATOM 0 H SER A 2 -4.310 6.175 7.024 1.00 0.00 H new ATOM 0 HA SER A 2 -5.092 5.276 5.253 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.977 8.076 4.392 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.678 6.573 3.829 1.00 0.00 H new ATOM 0 HG SER A 2 -7.883 7.498 5.590 1.00 0.00 H new ATOM 24 N MET A 3 -3.735 5.057 3.143 1.00 0.00 N ATOM 25 CA MET A 3 -2.907 4.885 1.912 1.00 0.00 C ATOM 26 C MET A 3 -3.737 4.132 0.817 1.00 0.00 C ATOM 27 O MET A 3 -4.718 3.431 1.098 1.00 0.00 O ATOM 28 CB MET A 3 -1.544 4.262 2.349 1.00 0.00 C ATOM 29 CG MET A 3 -0.431 4.208 1.288 1.00 0.00 C ATOM 30 SD MET A 3 0.256 5.860 0.997 1.00 0.00 S ATOM 31 CE MET A 3 -0.680 6.469 -0.424 1.00 0.00 C ATOM 0 H MET A 3 -4.111 4.181 3.507 1.00 0.00 H new ATOM 0 HA MET A 3 -2.649 5.821 1.416 1.00 0.00 H new ATOM 0 HB2 MET A 3 -1.171 4.827 3.203 1.00 0.00 H new ATOM 0 HB3 MET A 3 -1.731 3.246 2.696 1.00 0.00 H new ATOM 0 HG2 MET A 3 0.359 3.533 1.616 1.00 0.00 H new ATOM 0 HG3 MET A 3 -0.829 3.805 0.357 1.00 0.00 H new ATOM 0 HE1 MET A 3 -0.147 7.303 -0.880 1.00 0.00 H new ATOM 0 HE2 MET A 3 -0.794 5.668 -1.155 1.00 0.00 H new ATOM 0 HE3 MET A 3 -1.664 6.803 -0.095 1.00 0.00 H new ATOM 41 N LYS A 4 -3.348 4.381 -0.451 1.00 0.00 N ATOM 42 CA LYS A 4 -4.310 4.543 -1.568 1.00 0.00 C ATOM 43 C LYS A 4 -4.087 3.388 -2.600 1.00 0.00 C ATOM 44 O LYS A 4 -2.997 3.357 -3.175 1.00 0.00 O ATOM 45 CB LYS A 4 -4.183 5.957 -2.214 1.00 0.00 C ATOM 46 CG LYS A 4 -4.631 7.221 -1.420 1.00 0.00 C ATOM 47 CD LYS A 4 -6.151 7.455 -1.165 1.00 0.00 C ATOM 48 CE LYS A 4 -6.760 6.809 0.103 1.00 0.00 C ATOM 49 NZ LYS A 4 -6.491 7.585 1.331 1.00 0.00 N ATOM 0 H LYS A 4 -2.371 4.475 -0.730 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.331 4.474 -1.193 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.136 6.097 -2.483 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.751 5.940 -3.144 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.135 7.193 -0.450 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.248 8.094 -1.948 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.324 8.530 -1.114 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.700 7.085 -2.031 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.837 6.709 -0.028 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.358 5.803 0.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.307 7.515 1.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.647 7.205 1.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.329 8.582 1.083 1.00 0.00 H new ATOM 63 N LEU A 5 -4.955 2.398 -2.957 1.00 0.00 N ATOM 64 CA LEU A 5 -6.260 2.034 -2.313 1.00 0.00 C ATOM 65 C LEU A 5 -6.284 0.494 -2.101 1.00 0.00 C ATOM 66 O LEU A 5 -5.641 -0.273 -2.829 1.00 0.00 O ATOM 67 CB LEU A 5 -7.512 2.574 -3.086 1.00 0.00 C ATOM 68 CG LEU A 5 -7.733 4.136 -3.138 1.00 0.00 C ATOM 69 CD1 LEU A 5 -7.018 4.802 -4.346 1.00 0.00 C ATOM 70 CD2 LEU A 5 -9.227 4.542 -3.132 1.00 0.00 C ATOM 0 H LEU A 5 -4.753 1.792 -3.752 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.329 2.531 -1.345 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.453 2.211 -4.112 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.399 2.126 -2.639 1.00 0.00 H new ATOM 0 HG LEU A 5 -7.280 4.507 -2.218 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.204 5.876 -4.332 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.946 4.619 -4.280 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.402 4.379 -5.274 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -9.309 5.628 -3.169 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -9.725 4.111 -4.000 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -9.701 4.173 -2.222 1.00 0.00 H new ATOM 82 N SER A 6 -7.035 0.062 -1.050 1.00 0.00 N ATOM 83 CA SER A 6 -6.962 -1.269 -0.378 1.00 0.00 C ATOM 84 C SER A 6 -5.822 -1.148 0.691 1.00 0.00 C ATOM 85 O SER A 6 -4.660 -1.182 0.282 1.00 0.00 O ATOM 86 CB SER A 6 -6.871 -2.558 -1.243 1.00 0.00 C ATOM 87 OG SER A 6 -6.783 -3.716 -0.426 1.00 0.00 O ATOM 0 H SER A 6 -7.743 0.662 -0.627 1.00 0.00 H new ATOM 0 HA SER A 6 -7.945 -1.456 0.055 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.747 -2.630 -1.888 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.999 -2.502 -1.895 1.00 0.00 H new ATOM 0 HG SER A 6 -7.252 -3.556 0.419 1.00 0.00 H new ATOM 93 N PHE A 7 -5.963 -0.911 2.031 1.00 0.00 N ATOM 94 CA PHE A 7 -7.193 -0.987 2.887 1.00 0.00 C ATOM 95 C PHE A 7 -7.857 -2.416 2.929 1.00 0.00 C ATOM 96 O PHE A 7 -7.745 -3.142 1.942 1.00 0.00 O ATOM 97 CB PHE A 7 -8.260 0.125 2.670 1.00 0.00 C ATOM 98 CG PHE A 7 -8.096 1.461 3.433 1.00 0.00 C ATOM 99 CD1 PHE A 7 -7.172 2.408 3.014 1.00 0.00 C ATOM 100 CD2 PHE A 7 -8.971 1.791 4.469 1.00 0.00 C ATOM 101 CE1 PHE A 7 -7.178 3.680 3.550 1.00 0.00 C ATOM 102 CE2 PHE A 7 -8.993 3.072 4.978 1.00 0.00 C ATOM 103 CZ PHE A 7 -8.105 4.018 4.514 1.00 0.00 C ATOM 0 H PHE A 7 -5.153 -0.639 2.588 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.778 -0.783 3.874 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.290 0.353 1.604 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -9.232 -0.291 2.935 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.442 2.147 2.262 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -9.633 1.040 4.873 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -6.457 4.411 3.215 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -9.709 3.335 5.743 1.00 0.00 H new ATOM 0 HZ PHE A 7 -8.135 5.024 4.905 1.00 0.00 H new ATOM 113 N ARG A 8 -8.566 -2.939 3.972 1.00 0.00 N ATOM 114 CA ARG A 8 -8.939 -2.279 5.258 1.00 0.00 C ATOM 115 C ARG A 8 -7.713 -1.814 6.131 1.00 0.00 C ATOM 116 O ARG A 8 -7.767 -0.660 6.555 1.00 0.00 O ATOM 117 CB ARG A 8 -9.848 -3.188 6.149 1.00 0.00 C ATOM 118 CG ARG A 8 -10.940 -2.506 7.016 1.00 0.00 C ATOM 119 CD ARG A 8 -10.619 -1.259 7.894 1.00 0.00 C ATOM 120 NE ARG A 8 -10.816 0.006 7.124 1.00 0.00 N ATOM 121 CZ ARG A 8 -11.840 0.889 7.269 1.00 0.00 C ATOM 122 NH1 ARG A 8 -12.811 0.828 8.192 1.00 0.00 N ATOM 123 NH2 ARG A 8 -11.884 1.901 6.424 1.00 0.00 N ATOM 0 H ARG A 8 -8.915 -3.897 3.933 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.484 -1.391 4.938 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -10.342 -3.907 5.496 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -9.200 -3.756 6.816 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -11.747 -2.220 6.342 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -11.338 -3.270 7.684 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.261 -1.256 8.775 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -9.590 -1.316 8.249 1.00 0.00 H new ATOM 0 HE ARG A 8 -10.113 0.230 6.420 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -12.823 0.066 8.870 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -13.537 1.544 8.216 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.169 1.994 5.702 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -12.633 2.590 6.492 1.00 0.00 H new ATOM 137 N ALA A 9 -6.578 -2.496 6.422 1.00 0.00 N ATOM 138 CA ALA A 9 -6.266 -3.940 6.171 1.00 0.00 C ATOM 139 C ALA A 9 -5.987 -4.838 7.417 1.00 0.00 C ATOM 140 O ALA A 9 -5.446 -5.941 7.313 1.00 0.00 O ATOM 141 CB ALA A 9 -5.050 -3.874 5.233 1.00 0.00 C ATOM 0 H ALA A 9 -5.794 -2.024 6.872 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.145 -4.438 5.761 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.731 -4.885 4.979 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.322 -3.340 4.322 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.234 -3.350 5.731 1.00 0.00 H new ATOM 147 N ARG A 10 -6.333 -4.378 8.632 1.00 0.00 N ATOM 148 CA ARG A 10 -5.294 -3.930 9.599 1.00 0.00 C ATOM 149 C ARG A 10 -5.686 -4.284 11.064 1.00 0.00 C ATOM 150 O ARG A 10 -6.830 -4.618 11.391 1.00 0.00 O ATOM 151 CB ARG A 10 -4.996 -2.385 9.402 1.00 0.00 C ATOM 152 CG ARG A 10 -6.043 -1.234 9.595 1.00 0.00 C ATOM 153 CD ARG A 10 -7.184 -1.225 10.642 1.00 0.00 C ATOM 154 NE ARG A 10 -8.194 -2.274 10.341 1.00 0.00 N ATOM 155 CZ ARG A 10 -9.411 -2.418 10.928 1.00 0.00 C ATOM 156 NH1 ARG A 10 -9.929 -1.623 11.876 1.00 0.00 N ATOM 157 NH2 ARG A 10 -10.152 -3.433 10.526 1.00 0.00 N ATOM 0 H ARG A 10 -7.293 -4.304 8.969 1.00 0.00 H new ATOM 0 HA ARG A 10 -4.370 -4.471 9.397 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.169 -2.152 10.072 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.621 -2.280 8.384 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.461 -0.331 9.781 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.527 -1.107 8.627 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -6.770 -1.389 11.637 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -7.664 -0.246 10.653 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.949 -2.954 9.621 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.396 -0.824 12.219 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.856 -1.817 12.254 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -9.803 -4.066 9.806 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -11.074 -3.585 10.935 1.00 0.00 H new ATOM 171 N ALA A 11 -4.737 -4.070 11.997 1.00 0.00 N ATOM 172 CA ALA A 11 -4.879 -2.981 13.006 1.00 0.00 C ATOM 173 C ALA A 11 -3.577 -2.963 13.870 1.00 0.00 C ATOM 174 O ALA A 11 -3.479 -3.750 14.815 1.00 0.00 O ATOM 175 CB ALA A 11 -6.136 -2.939 13.916 1.00 0.00 C ATOM 0 H ALA A 11 -3.881 -4.618 12.080 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.033 -2.084 12.406 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.071 -2.082 14.587 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.030 -2.849 13.298 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.191 -3.856 14.503 1.00 0.00 H new ATOM 181 N TYR A 12 -2.558 -2.079 13.761 1.00 0.00 N ATOM 182 CA TYR A 12 -1.916 -1.575 12.508 1.00 0.00 C ATOM 183 C TYR A 12 -0.502 -2.220 12.370 1.00 0.00 C ATOM 184 O TYR A 12 0.226 -2.309 13.369 1.00 0.00 O ATOM 185 CB TYR A 12 -1.742 -0.039 12.625 1.00 0.00 C ATOM 186 CG TYR A 12 -2.956 0.832 12.255 1.00 0.00 C ATOM 187 CD1 TYR A 12 -3.940 1.122 13.193 1.00 0.00 C ATOM 188 CD2 TYR A 12 -2.993 1.478 11.021 1.00 0.00 C ATOM 189 CE1 TYR A 12 -4.914 2.062 12.908 1.00 0.00 C ATOM 190 CE2 TYR A 12 -3.952 2.432 10.755 1.00 0.00 C ATOM 191 CZ TYR A 12 -4.902 2.736 11.706 1.00 0.00 C ATOM 192 OH TYR A 12 -5.806 3.740 11.483 1.00 0.00 O ATOM 0 H TYR A 12 -2.131 -1.669 14.591 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.532 -1.826 11.645 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.459 0.193 13.652 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.907 0.257 11.990 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.944 0.613 14.145 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.263 1.229 10.265 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.688 2.269 13.632 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.959 2.941 9.802 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.599 4.184 10.634 1.00 0.00 H new ATOM 202 N GLY A 13 -0.086 -2.539 11.122 1.00 0.00 N ATOM 203 CA GLY A 13 1.350 -2.735 10.774 1.00 0.00 C ATOM 204 C GLY A 13 1.614 -4.010 9.961 1.00 0.00 C ATOM 205 O GLY A 13 1.699 -3.978 8.732 1.00 0.00 O ATOM 0 H GLY A 13 -0.722 -2.667 10.335 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.699 -1.873 10.206 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.937 -2.771 11.692 1.00 0.00 H new ATOM 209 N PHE A 14 1.705 -5.128 10.695 1.00 0.00 N ATOM 210 CA PHE A 14 1.676 -6.551 10.201 1.00 0.00 C ATOM 211 C PHE A 14 0.962 -6.918 8.853 1.00 0.00 C ATOM 212 O PHE A 14 1.477 -7.789 8.144 1.00 0.00 O ATOM 213 CB PHE A 14 1.203 -7.509 11.375 1.00 0.00 C ATOM 214 CG PHE A 14 0.427 -6.923 12.582 1.00 0.00 C ATOM 215 CD1 PHE A 14 1.148 -6.382 13.643 1.00 0.00 C ATOM 216 CD2 PHE A 14 -0.907 -6.584 12.427 1.00 0.00 C ATOM 217 CE1 PHE A 14 0.580 -5.419 14.441 1.00 0.00 C ATOM 218 CE2 PHE A 14 -1.471 -5.624 13.231 1.00 0.00 C ATOM 219 CZ PHE A 14 -0.711 -5.005 14.201 1.00 0.00 C ATOM 0 H PHE A 14 1.807 -5.083 11.709 1.00 0.00 H new ATOM 0 HA PHE A 14 2.714 -6.703 9.906 1.00 0.00 H new ATOM 0 HB2 PHE A 14 0.577 -8.283 10.931 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.091 -8.004 11.769 1.00 0.00 H new ATOM 0 HD1 PHE A 14 2.155 -6.720 13.839 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.504 -7.075 11.673 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.145 -4.988 15.254 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.509 -5.354 13.104 1.00 0.00 H new ATOM 0 HZ PHE A 14 -1.130 -4.192 14.775 1.00 0.00 H new ATOM 229 N ARG A 15 -0.194 -6.294 8.550 1.00 0.00 N ATOM 230 CA ARG A 15 -1.142 -6.742 7.479 1.00 0.00 C ATOM 231 C ARG A 15 -1.103 -5.911 6.154 1.00 0.00 C ATOM 232 O ARG A 15 -1.243 -6.550 5.105 1.00 0.00 O ATOM 233 CB ARG A 15 -2.593 -6.788 8.044 1.00 0.00 C ATOM 234 CG ARG A 15 -2.939 -7.800 9.191 1.00 0.00 C ATOM 235 CD ARG A 15 -3.937 -7.313 10.261 1.00 0.00 C ATOM 236 NE ARG A 15 -5.353 -7.426 9.817 1.00 0.00 N ATOM 237 CZ ARG A 15 -6.451 -7.507 10.614 1.00 0.00 C ATOM 238 NH1 ARG A 15 -6.457 -7.469 11.954 1.00 0.00 N ATOM 239 NH2 ARG A 15 -7.619 -7.633 10.012 1.00 0.00 N ATOM 0 H ARG A 15 -0.510 -5.456 9.039 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.801 -7.737 7.193 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.836 -5.789 8.405 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.263 -6.997 7.210 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.341 -8.706 8.737 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.012 -8.079 9.691 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.799 -7.894 11.173 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.720 -6.274 10.509 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.516 -7.445 8.810 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.580 -7.371 12.465 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.339 -7.538 12.462 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.667 -7.666 8.994 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.473 -7.698 10.565 1.00 0.00 H new ATOM 253 N GLY A 16 -0.972 -4.553 6.174 1.00 0.00 N ATOM 254 CA GLY A 16 -1.271 -3.678 5.014 1.00 0.00 C ATOM 255 C GLY A 16 -0.256 -3.779 3.827 1.00 0.00 C ATOM 256 O GLY A 16 -0.773 -4.198 2.784 1.00 0.00 O ATOM 0 H GLY A 16 -0.656 -4.040 6.997 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.266 -3.921 4.642 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.303 -2.644 5.357 1.00 0.00 H new ATOM 260 N PRO A 17 1.088 -3.431 3.862 1.00 0.00 N ATOM 261 CA PRO A 17 1.885 -3.062 5.074 1.00 0.00 C ATOM 262 C PRO A 17 1.490 -1.696 5.694 1.00 0.00 C ATOM 263 O PRO A 17 1.166 -0.760 4.954 1.00 0.00 O ATOM 264 CB PRO A 17 3.347 -3.103 4.602 1.00 0.00 C ATOM 265 CG PRO A 17 3.325 -4.014 3.384 1.00 0.00 C ATOM 266 CD PRO A 17 1.995 -3.684 2.720 1.00 0.00 C ATOM 0 HA PRO A 17 1.697 -3.756 5.893 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.711 -2.107 4.347 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.005 -3.493 5.379 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.166 -3.816 2.719 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.383 -5.065 3.667 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.076 -2.811 2.072 1.00 0.00 H new ATOM 0 HD3 PRO A 17 1.640 -4.509 2.102 1.00 0.00 H new ATOM 274 N GLY A 18 1.537 -1.624 7.040 1.00 0.00 N ATOM 275 CA GLY A 18 1.139 -0.428 7.820 1.00 0.00 C ATOM 276 C GLY A 18 2.284 0.302 8.617 1.00 0.00 C ATOM 277 O GLY A 18 3.438 -0.072 8.363 1.00 0.00 O ATOM 0 H GLY A 18 1.854 -2.399 7.623 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.687 0.291 7.136 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.365 -0.724 8.528 1.00 0.00 H new ATOM 281 N PRO A 19 2.074 1.305 9.557 1.00 0.00 N ATOM 282 CA PRO A 19 0.758 1.859 9.984 1.00 0.00 C ATOM 283 C PRO A 19 0.225 2.887 8.951 1.00 0.00 C ATOM 284 O PRO A 19 0.811 3.962 8.778 1.00 0.00 O ATOM 285 CB PRO A 19 1.031 2.431 11.378 1.00 0.00 C ATOM 286 CG PRO A 19 2.518 2.795 11.405 1.00 0.00 C ATOM 287 CD PRO A 19 3.156 1.794 10.442 1.00 0.00 C ATOM 0 HA PRO A 19 -0.041 1.119 10.031 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.412 3.308 11.567 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.795 1.701 12.152 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.684 3.823 11.082 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.934 2.705 12.409 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.947 2.267 9.861 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.612 0.968 10.988 1.00 0.00 H new ATOM 295 N GLN A 20 -0.877 2.507 8.282 1.00 0.00 N ATOM 296 CA GLN A 20 -1.603 3.359 7.280 1.00 0.00 C ATOM 297 C GLN A 20 -3.123 3.071 7.148 1.00 0.00 C ATOM 298 O GLN A 20 -3.814 4.017 6.766 1.00 0.00 O ATOM 299 CB GLN A 20 -0.983 3.432 5.839 1.00 0.00 C ATOM 300 CG GLN A 20 -0.503 2.169 5.086 1.00 0.00 C ATOM 301 CD GLN A 20 -1.545 1.073 4.806 1.00 0.00 C ATOM 302 OE1 GLN A 20 -2.301 1.140 3.839 1.00 0.00 O ATOM 303 NE2 GLN A 20 -1.597 0.051 5.648 1.00 0.00 N ATOM 0 H GLN A 20 -1.307 1.591 8.412 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.463 4.335 7.744 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -1.725 3.914 5.202 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -0.128 4.106 5.899 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.082 2.485 4.132 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.309 1.723 5.660 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.961 0.014 6.445 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.273 -0.698 5.499 1.00 0.00 H new ATOM 312 N LEU A 21 -3.653 1.839 7.385 1.00 0.00 N ATOM 313 CA LEU A 21 -5.001 1.352 6.937 1.00 0.00 C ATOM 314 C LEU A 21 -4.791 0.680 5.567 1.00 0.00 C ATOM 315 O LEU A 21 -4.861 1.266 4.485 1.00 0.00 O ATOM 316 CB LEU A 21 -6.263 2.292 6.928 1.00 0.00 C ATOM 317 CG LEU A 21 -6.653 3.100 8.214 1.00 0.00 C ATOM 318 CD1 LEU A 21 -7.523 4.340 7.898 1.00 0.00 C ATOM 319 CD2 LEU A 21 -7.349 2.252 9.306 1.00 0.00 C ATOM 320 OXT LEU A 21 -4.465 -0.643 5.700 1.00 0.00 O ATOM 0 H LEU A 21 -3.142 1.130 7.910 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.316 0.694 7.747 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.123 3.013 6.123 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.122 1.677 6.659 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.694 3.429 8.615 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.763 4.862 8.824 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.975 5.010 7.236 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.445 4.023 7.410 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.586 2.884 10.162 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.268 1.825 8.905 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.684 1.448 9.622 1.00 0.00 H new TER 333 LEU A 21