USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 180 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 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= -0.0132 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 25:sc= 0.211 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -9.431 -3.278 0.126 1.00 0.00 N ATOM 2 CA ARG A 1 -8.260 -3.339 1.031 1.00 0.00 C ATOM 3 C ARG A 1 -7.377 -2.075 0.846 1.00 0.00 C ATOM 4 O ARG A 1 -6.877 -1.806 -0.251 1.00 0.00 O ATOM 5 CB ARG A 1 -7.433 -4.633 0.795 1.00 0.00 C ATOM 6 CG ARG A 1 -8.042 -5.967 1.287 1.00 0.00 C ATOM 7 CD ARG A 1 -8.152 -6.079 2.822 1.00 0.00 C ATOM 8 NE ARG A 1 -8.476 -7.467 3.229 1.00 0.00 N ATOM 9 CZ ARG A 1 -8.401 -7.934 4.487 1.00 0.00 C ATOM 10 NH1 ARG A 1 -8.031 -7.203 5.531 1.00 0.00 N ATOM 11 NH2 ARG A 1 -8.712 -9.194 4.695 1.00 0.00 N ATOM 0 H1 ARG A 1 -10.016 -4.128 0.257 1.00 0.00 H new ATOM 0 H2 ARG A 1 -9.995 -2.432 0.345 1.00 0.00 H new ATOM 0 H3 ARG A 1 -9.105 -3.231 -0.861 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.622 -3.365 2.059 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -7.246 -4.723 -0.275 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -6.464 -4.506 1.278 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -9.035 -6.083 0.853 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -7.433 -6.791 0.916 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -7.213 -5.771 3.281 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -8.923 -5.400 3.186 1.00 0.00 H new ATOM 0 HE ARG A 1 -8.778 -8.115 2.501 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -7.782 -6.222 5.404 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -7.996 -7.622 6.460 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -8.999 -9.784 3.914 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -8.666 -9.582 5.637 1.00 0.00 H new ATOM 25 N ILE A 2 -7.158 -1.335 1.948 1.00 0.00 N ATOM 26 CA ILE A 2 -6.187 -0.200 2.003 1.00 0.00 C ATOM 27 C ILE A 2 -5.330 -0.311 3.303 1.00 0.00 C ATOM 28 O ILE A 2 -5.789 -0.791 4.347 1.00 0.00 O ATOM 29 CB ILE A 2 -6.843 1.221 1.802 1.00 0.00 C ATOM 30 CG1 ILE A 2 -7.981 1.645 2.784 1.00 0.00 C ATOM 31 CG2 ILE A 2 -7.336 1.410 0.346 1.00 0.00 C ATOM 32 CD1 ILE A 2 -7.533 2.113 4.178 1.00 0.00 C ATOM 0 H ILE A 2 -7.643 -1.498 2.830 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.523 -0.290 1.143 1.00 0.00 H new ATOM 0 HB ILE A 2 -6.014 1.887 2.043 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.553 2.449 2.320 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -8.660 0.801 2.907 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.783 2.398 0.239 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.493 1.317 -0.339 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -8.079 0.648 0.112 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -8.408 2.381 4.770 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.991 1.309 4.675 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.882 2.982 4.078 1.00 0.00 H new ATOM 44 N HIS A 3 -4.074 0.173 3.242 1.00 0.00 N ATOM 45 CA HIS A 3 -3.207 0.349 4.437 1.00 0.00 C ATOM 46 C HIS A 3 -3.621 1.660 5.169 1.00 0.00 C ATOM 47 O HIS A 3 -4.202 1.596 6.254 1.00 0.00 O ATOM 48 CB HIS A 3 -1.720 0.276 3.972 1.00 0.00 C ATOM 49 CG HIS A 3 -0.624 0.089 5.025 1.00 0.00 C ATOM 50 ND1 HIS A 3 -0.798 -0.051 6.400 1.00 0.00 N ATOM 51 CD2 HIS A 3 0.744 0.092 4.698 1.00 0.00 C ATOM 52 CE1 HIS A 3 0.520 -0.109 6.778 1.00 0.00 C ATOM 53 NE2 HIS A 3 1.511 -0.025 5.840 1.00 0.00 N ATOM 0 H HIS A 3 -3.628 0.454 2.369 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.329 -0.443 5.176 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.637 -0.546 3.261 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.500 1.194 3.426 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.138 0.174 3.696 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.776 -0.222 7.821 1.00 0.00 H new ATOM 0 HE2 HIS A 3 2.525 -0.043 5.952 1.00 0.00 H new ATOM 61 N MET A 4 -3.353 2.816 4.536 1.00 0.00 N ATOM 62 CA MET A 4 -3.828 4.147 5.009 1.00 0.00 C ATOM 63 C MET A 4 -4.107 5.000 3.733 1.00 0.00 C ATOM 64 O MET A 4 -5.190 4.906 3.154 1.00 0.00 O ATOM 65 CB MET A 4 -2.931 4.822 6.101 1.00 0.00 C ATOM 66 CG MET A 4 -2.808 4.124 7.466 1.00 0.00 C ATOM 67 SD MET A 4 -4.432 3.980 8.246 1.00 0.00 S ATOM 68 CE MET A 4 -4.018 2.942 9.660 1.00 0.00 C ATOM 0 H MET A 4 -2.801 2.863 3.680 1.00 0.00 H new ATOM 0 HA MET A 4 -4.752 4.037 5.577 1.00 0.00 H new ATOM 0 HB2 MET A 4 -1.928 4.930 5.689 1.00 0.00 H new ATOM 0 HB3 MET A 4 -3.314 5.828 6.273 1.00 0.00 H new ATOM 0 HG2 MET A 4 -2.370 3.134 7.338 1.00 0.00 H new ATOM 0 HG3 MET A 4 -2.136 4.689 8.112 1.00 0.00 H new ATOM 0 HE1 MET A 4 -4.915 2.756 10.250 1.00 0.00 H new ATOM 0 HE2 MET A 4 -3.612 1.993 9.309 1.00 0.00 H new ATOM 0 HE3 MET A 4 -3.276 3.448 10.278 1.00 0.00 H new ATOM 78 N VAL A 5 -3.118 5.803 3.322 1.00 0.00 N ATOM 79 CA VAL A 5 -3.063 6.572 2.063 1.00 0.00 C ATOM 80 C VAL A 5 -1.624 7.173 2.177 1.00 0.00 C ATOM 81 O VAL A 5 -1.357 8.230 2.758 1.00 0.00 O ATOM 82 CB VAL A 5 -4.108 7.647 1.655 1.00 0.00 C ATOM 83 CG1 VAL A 5 -5.374 7.098 0.963 1.00 0.00 C ATOM 84 CG2 VAL A 5 -4.513 8.665 2.746 1.00 0.00 C ATOM 0 H VAL A 5 -2.283 5.945 3.890 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.321 5.892 1.251 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.527 8.199 0.917 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -6.042 7.924 0.717 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -5.092 6.576 0.049 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.884 6.406 1.633 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.246 9.362 2.340 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.947 8.136 3.594 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.632 9.216 3.074 1.00 0.00 H new ATOM 94 N TYR A 6 -0.711 6.387 1.635 1.00 0.00 N ATOM 95 CA TYR A 6 0.754 6.549 1.776 1.00 0.00 C ATOM 96 C TYR A 6 1.336 7.221 0.506 1.00 0.00 C ATOM 97 O TYR A 6 1.873 8.330 0.561 1.00 0.00 O ATOM 98 CB TYR A 6 1.347 5.125 2.023 1.00 0.00 C ATOM 99 CG TYR A 6 1.416 4.679 3.491 1.00 0.00 C ATOM 100 CD1 TYR A 6 2.504 5.041 4.291 1.00 0.00 C ATOM 101 CD2 TYR A 6 0.386 3.909 4.039 1.00 0.00 C ATOM 102 CE1 TYR A 6 2.564 4.629 5.621 1.00 0.00 C ATOM 103 CE2 TYR A 6 0.443 3.510 5.372 1.00 0.00 C ATOM 104 CZ TYR A 6 1.534 3.862 6.160 1.00 0.00 C ATOM 105 OH TYR A 6 1.592 3.452 7.466 1.00 0.00 O ATOM 0 H TYR A 6 -0.963 5.583 1.060 1.00 0.00 H new ATOM 0 HA TYR A 6 1.013 7.198 2.612 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.748 4.401 1.470 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.353 5.093 1.605 1.00 0.00 H new ATOM 0 HD1 TYR A 6 3.300 5.642 3.877 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.456 3.623 3.427 1.00 0.00 H new ATOM 0 HE1 TYR A 6 3.409 4.905 6.234 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.361 2.926 5.795 1.00 0.00 H new ATOM 0 HH TYR A 6 0.792 2.927 7.680 1.00 0.00 H new ATOM 115 N SER A 7 1.231 6.491 -0.611 1.00 0.00 N ATOM 116 CA SER A 7 1.834 6.874 -1.913 1.00 0.00 C ATOM 117 C SER A 7 0.834 6.642 -3.074 1.00 0.00 C ATOM 118 O SER A 7 0.351 7.591 -3.696 1.00 0.00 O ATOM 119 CB SER A 7 3.204 6.162 -2.090 1.00 0.00 C ATOM 120 OG SER A 7 3.116 4.737 -2.128 1.00 0.00 O ATOM 0 H SER A 7 0.722 5.608 -0.647 1.00 0.00 H new ATOM 0 HA SER A 7 2.044 7.944 -1.930 1.00 0.00 H new ATOM 0 HB2 SER A 7 3.668 6.512 -3.012 1.00 0.00 H new ATOM 0 HB3 SER A 7 3.862 6.454 -1.272 1.00 0.00 H new ATOM 0 HG SER A 7 4.012 4.357 -2.243 1.00 0.00 H new ATOM 126 N LYS A 8 0.568 5.360 -3.357 1.00 0.00 N ATOM 127 CA LYS A 8 -0.209 4.908 -4.545 1.00 0.00 C ATOM 128 C LYS A 8 -0.880 3.531 -4.256 1.00 0.00 C ATOM 129 O LYS A 8 -0.682 2.879 -3.223 1.00 0.00 O ATOM 130 CB LYS A 8 0.747 4.928 -5.787 1.00 0.00 C ATOM 131 CG LYS A 8 0.163 4.678 -7.202 1.00 0.00 C ATOM 132 CD LYS A 8 1.097 5.057 -8.370 1.00 0.00 C ATOM 133 CE LYS A 8 2.324 4.138 -8.529 1.00 0.00 C ATOM 134 NZ LYS A 8 3.139 4.535 -9.691 1.00 0.00 N ATOM 0 H LYS A 8 0.885 4.590 -2.768 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.038 5.579 -4.770 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.241 5.900 -5.804 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.521 4.180 -5.616 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.095 3.623 -7.291 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.764 5.242 -7.301 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.524 5.041 -9.297 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.442 6.081 -8.226 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.931 4.178 -7.625 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.996 3.105 -8.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.958 3.899 -9.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.564 4.474 -10.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.471 5.513 -9.565 1.00 0.00 H new ATOM 147 N ARG A 9 -1.673 3.093 -5.245 1.00 0.00 N ATOM 148 CA ARG A 9 -2.188 1.693 -5.340 1.00 0.00 C ATOM 149 C ARG A 9 -1.055 0.629 -5.336 1.00 0.00 C ATOM 150 O ARG A 9 -0.869 -0.061 -4.331 1.00 0.00 O ATOM 151 CB ARG A 9 -3.175 1.549 -6.540 1.00 0.00 C ATOM 152 CG ARG A 9 -4.662 1.766 -6.173 1.00 0.00 C ATOM 153 CD ARG A 9 -5.287 0.553 -5.449 1.00 0.00 C ATOM 154 NE ARG A 9 -6.557 0.921 -4.776 1.00 0.00 N ATOM 155 CZ ARG A 9 -7.109 0.246 -3.753 1.00 0.00 C ATOM 156 NH1 ARG A 9 -6.590 -0.852 -3.217 1.00 0.00 N ATOM 157 NH2 ARG A 9 -8.234 0.701 -3.249 1.00 0.00 N ATOM 0 H ARG A 9 -1.984 3.691 -6.010 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.757 1.487 -4.433 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.896 2.265 -7.313 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.061 0.554 -6.971 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.749 2.647 -5.537 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.229 1.972 -7.081 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.472 -0.246 -6.167 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.583 0.164 -4.714 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.048 1.748 -5.115 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.717 -1.234 -3.582 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.064 -1.314 -2.441 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.662 1.543 -3.635 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.679 0.212 -2.472 1.00 0.00 H new ATOM 170 N SER A 10 -0.263 0.577 -6.416 1.00 0.00 N ATOM 171 CA SER A 10 1.038 -0.135 -6.423 1.00 0.00 C ATOM 172 C SER A 10 2.117 0.728 -5.702 1.00 0.00 C ATOM 173 O SER A 10 2.528 1.766 -6.230 1.00 0.00 O ATOM 174 CB SER A 10 1.413 -0.476 -7.882 1.00 0.00 C ATOM 175 OG SER A 10 2.607 -1.252 -7.931 1.00 0.00 O ATOM 0 H SER A 10 -0.496 1.020 -7.305 1.00 0.00 H new ATOM 0 HA SER A 10 0.971 -1.073 -5.872 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.598 -1.025 -8.353 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.548 0.443 -8.452 1.00 0.00 H new ATOM 0 HG SER A 10 2.723 -1.728 -7.082 1.00 0.00 H new ATOM 181 N GLY A 11 2.547 0.310 -4.494 1.00 0.00 N ATOM 182 CA GLY A 11 3.562 1.062 -3.710 1.00 0.00 C ATOM 183 C GLY A 11 4.700 0.207 -3.121 1.00 0.00 C ATOM 184 O GLY A 11 5.014 0.380 -1.945 1.00 0.00 O ATOM 0 H GLY A 11 2.213 -0.539 -4.038 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.999 1.828 -4.351 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.058 1.579 -2.894 1.00 0.00 H new ATOM 188 N LYS A 12 5.321 -0.636 -3.970 1.00 0.00 N ATOM 189 CA LYS A 12 6.381 -1.645 -3.644 1.00 0.00 C ATOM 190 C LYS A 12 6.998 -1.777 -2.194 1.00 0.00 C ATOM 191 O LYS A 12 6.820 -2.864 -1.636 1.00 0.00 O ATOM 192 CB LYS A 12 7.407 -1.644 -4.816 1.00 0.00 C ATOM 193 CG LYS A 12 8.426 -2.807 -4.818 1.00 0.00 C ATOM 194 CD LYS A 12 9.369 -2.776 -6.035 1.00 0.00 C ATOM 195 CE LYS A 12 10.383 -3.933 -6.022 1.00 0.00 C ATOM 196 NZ LYS A 12 11.272 -3.873 -7.197 1.00 0.00 N ATOM 0 H LYS A 12 5.091 -0.641 -4.964 1.00 0.00 H new ATOM 0 HA LYS A 12 5.836 -2.585 -3.560 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.856 -1.667 -5.756 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.957 -0.703 -4.792 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.019 -2.765 -3.904 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.888 -3.755 -4.806 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.778 -2.825 -6.950 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.905 -1.827 -6.052 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.978 -3.889 -5.110 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.853 -4.885 -6.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.946 -4.664 -7.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.704 -3.939 -8.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 11.794 -2.974 -7.192 1.00 0.00 H new ATOM 209 N PRO A 13 7.669 -0.790 -1.527 1.00 0.00 N ATOM 210 CA PRO A 13 8.027 -0.909 -0.085 1.00 0.00 C ATOM 211 C PRO A 13 6.925 -0.470 0.946 1.00 0.00 C ATOM 212 O PRO A 13 6.498 -1.276 1.777 1.00 0.00 O ATOM 213 CB PRO A 13 9.333 -0.083 -0.038 1.00 0.00 C ATOM 214 CG PRO A 13 9.176 0.998 -1.113 1.00 0.00 C ATOM 215 CD PRO A 13 8.340 0.334 -2.210 1.00 0.00 C ATOM 0 HA PRO A 13 8.139 -1.943 0.240 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.480 0.362 0.946 1.00 0.00 H new ATOM 0 HB3 PRO A 13 10.201 -0.711 -0.237 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.678 1.882 -0.716 1.00 0.00 H new ATOM 0 HG3 PRO A 13 10.145 1.322 -1.494 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.617 1.030 -2.635 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.966 -0.016 -3.031 1.00 0.00 H new ATOM 223 N ARG A 14 6.519 0.808 0.909 1.00 0.00 N ATOM 224 CA ARG A 14 5.768 1.491 2.007 1.00 0.00 C ATOM 225 C ARG A 14 4.216 1.475 1.940 1.00 0.00 C ATOM 226 O ARG A 14 3.532 0.912 2.798 1.00 0.00 O ATOM 227 CB ARG A 14 6.363 2.932 2.025 1.00 0.00 C ATOM 228 CG ARG A 14 5.784 3.919 3.062 1.00 0.00 C ATOM 229 CD ARG A 14 6.771 4.337 4.165 1.00 0.00 C ATOM 230 NE ARG A 14 6.134 5.317 5.076 1.00 0.00 N ATOM 231 CZ ARG A 14 6.675 5.768 6.220 1.00 0.00 C ATOM 232 NH1 ARG A 14 7.860 5.393 6.679 1.00 0.00 N ATOM 233 NH2 ARG A 14 5.983 6.635 6.925 1.00 0.00 N ATOM 0 H ARG A 14 6.699 1.416 0.110 1.00 0.00 H new ATOM 0 HA ARG A 14 5.908 0.937 2.935 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.437 2.853 2.196 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.229 3.366 1.034 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.440 4.813 2.542 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.909 3.465 3.528 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.091 3.460 4.728 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.665 4.772 3.718 1.00 0.00 H new ATOM 0 HE ARG A 14 5.216 5.676 4.815 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.421 4.722 6.155 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.211 5.776 7.557 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.067 6.943 6.598 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.362 7.000 7.799 1.00 0.00 H new ATOM 246 N GLY A 15 3.715 2.086 0.866 1.00 0.00 N ATOM 247 CA GLY A 15 2.322 1.896 0.386 1.00 0.00 C ATOM 248 C GLY A 15 1.927 0.484 -0.112 1.00 0.00 C ATOM 249 O GLY A 15 0.800 0.290 -0.566 1.00 0.00 O ATOM 0 H GLY A 15 4.257 2.733 0.293 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.646 2.169 1.197 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.146 2.601 -0.426 1.00 0.00 H new ATOM 253 N TYR A 16 2.860 -0.479 -0.041 1.00 0.00 N ATOM 254 CA TYR A 16 2.587 -1.898 -0.378 1.00 0.00 C ATOM 255 C TYR A 16 1.629 -2.605 0.610 1.00 0.00 C ATOM 256 O TYR A 16 0.715 -3.288 0.151 1.00 0.00 O ATOM 257 CB TYR A 16 3.936 -2.651 -0.520 1.00 0.00 C ATOM 258 CG TYR A 16 3.867 -4.150 -0.881 1.00 0.00 C ATOM 259 CD1 TYR A 16 3.749 -4.549 -2.214 1.00 0.00 C ATOM 260 CD2 TYR A 16 3.873 -5.122 0.127 1.00 0.00 C ATOM 261 CE1 TYR A 16 3.606 -5.897 -2.535 1.00 0.00 C ATOM 262 CE2 TYR A 16 3.733 -6.469 -0.193 1.00 0.00 C ATOM 263 CZ TYR A 16 3.593 -6.856 -1.525 1.00 0.00 C ATOM 264 OH TYR A 16 3.439 -8.180 -1.840 1.00 0.00 O ATOM 0 H TYR A 16 3.822 -0.304 0.249 1.00 0.00 H new ATOM 0 HA TYR A 16 2.054 -1.915 -1.329 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.527 -2.146 -1.283 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.479 -2.554 0.420 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.769 -3.809 -3.000 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.987 -4.824 1.159 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.505 -6.198 -3.567 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.733 -7.214 0.589 1.00 0.00 H new ATOM 0 HH TYR A 16 3.453 -8.715 -1.019 1.00 0.00 H new ATOM 274 N ALA A 17 1.891 -2.501 1.926 1.00 0.00 N ATOM 275 CA ALA A 17 1.386 -3.487 2.935 1.00 0.00 C ATOM 276 C ALA A 17 -0.120 -3.725 3.241 1.00 0.00 C ATOM 277 O ALA A 17 -0.470 -4.571 4.067 1.00 0.00 O ATOM 278 CB ALA A 17 2.290 -3.449 4.180 1.00 0.00 C ATOM 0 H ALA A 17 2.449 -1.748 2.329 1.00 0.00 H new ATOM 0 HA ALA A 17 1.463 -4.408 2.357 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.925 -4.165 4.916 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.310 -3.707 3.897 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.275 -2.447 4.610 1.00 0.00 H new ATOM 284 N PHE A 18 -0.958 -3.024 2.490 1.00 0.00 N ATOM 285 CA PHE A 18 -2.402 -3.389 2.257 1.00 0.00 C ATOM 286 C PHE A 18 -3.238 -2.732 1.117 1.00 0.00 C ATOM 287 O PHE A 18 -4.331 -3.164 0.748 1.00 0.00 O ATOM 288 CB PHE A 18 -3.253 -3.402 3.552 1.00 0.00 C ATOM 289 CG PHE A 18 -3.594 -4.790 4.127 1.00 0.00 C ATOM 290 CD1 PHE A 18 -4.290 -5.730 3.356 1.00 0.00 C ATOM 291 CD2 PHE A 18 -3.208 -5.128 5.429 1.00 0.00 C ATOM 292 CE1 PHE A 18 -4.567 -6.995 3.868 1.00 0.00 C ATOM 293 CE2 PHE A 18 -3.489 -6.393 5.940 1.00 0.00 C ATOM 294 CZ PHE A 18 -4.166 -7.325 5.158 1.00 0.00 C ATOM 0 H PHE A 18 -0.678 -2.170 2.007 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.208 -4.386 1.863 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.722 -2.835 4.317 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.186 -2.874 3.354 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.614 -5.472 2.358 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.690 -4.404 6.041 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.093 -7.719 3.264 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.182 -6.651 6.943 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.380 -8.307 5.554 1.00 0.00 H new ATOM 304 N ILE A 19 -2.628 -1.716 0.578 1.00 0.00 N ATOM 305 CA ILE A 19 -3.055 -1.027 -0.683 1.00 0.00 C ATOM 306 C ILE A 19 -2.782 -1.904 -1.948 1.00 0.00 C ATOM 307 O ILE A 19 -3.721 -2.248 -2.672 1.00 0.00 O ATOM 308 CB ILE A 19 -2.525 0.449 -0.874 1.00 0.00 C ATOM 309 CG1 ILE A 19 -2.234 1.264 0.419 1.00 0.00 C ATOM 310 CG2 ILE A 19 -3.507 1.218 -1.787 1.00 0.00 C ATOM 311 CD1 ILE A 19 -1.601 2.656 0.243 1.00 0.00 C ATOM 0 H ILE A 19 -1.790 -1.304 0.989 1.00 0.00 H new ATOM 0 HA ILE A 19 -4.132 -0.910 -0.563 1.00 0.00 H new ATOM 0 HB ILE A 19 -1.540 0.340 -1.328 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.172 1.385 0.961 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.575 0.670 1.052 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -3.151 2.239 -1.926 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.569 0.721 -2.755 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.494 1.238 -1.325 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.452 3.114 1.221 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.640 2.558 -0.262 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.262 3.284 -0.355 1.00 0.00 H new ATOM 323 N GLU A 20 -1.507 -2.259 -2.189 1.00 0.00 N ATOM 324 CA GLU A 20 -1.142 -3.286 -3.221 1.00 0.00 C ATOM 325 C GLU A 20 -1.376 -4.757 -2.752 1.00 0.00 C ATOM 326 O GLU A 20 -1.856 -5.600 -3.514 1.00 0.00 O ATOM 327 CB GLU A 20 0.354 -3.118 -3.616 1.00 0.00 C ATOM 328 CG GLU A 20 0.723 -3.766 -4.975 1.00 0.00 C ATOM 329 CD GLU A 20 2.207 -3.681 -5.355 1.00 0.00 C ATOM 330 OE1 GLU A 20 2.912 -2.690 -5.170 1.00 0.00 O ATOM 331 OE2 GLU A 20 2.657 -4.838 -5.933 1.00 0.00 O ATOM 0 H GLU A 20 -0.707 -1.862 -1.695 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.801 -3.112 -4.072 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.592 -2.055 -3.655 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.977 -3.555 -2.835 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.430 -4.816 -4.951 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.135 -3.289 -5.759 1.00 0.00 H new ATOM 339 N TYR A 21 -1.028 -5.016 -1.485 1.00 0.00 N ATOM 340 CA TYR A 21 -1.138 -6.348 -0.838 1.00 0.00 C ATOM 341 C TYR A 21 -2.614 -6.703 -0.505 1.00 0.00 C ATOM 342 O TYR A 21 -3.397 -5.949 0.070 1.00 0.00 O ATOM 343 CB TYR A 21 -0.204 -6.329 0.403 1.00 0.00 C ATOM 344 CG TYR A 21 -0.153 -7.598 1.266 1.00 0.00 C ATOM 345 CD1 TYR A 21 0.630 -8.691 0.880 1.00 0.00 C ATOM 346 CD2 TYR A 21 -0.888 -7.665 2.456 1.00 0.00 C ATOM 347 CE1 TYR A 21 0.672 -9.837 1.671 1.00 0.00 C ATOM 348 CE2 TYR A 21 -0.845 -8.811 3.244 1.00 0.00 C ATOM 349 CZ TYR A 21 -0.066 -9.897 2.853 1.00 0.00 C ATOM 350 OH TYR A 21 -0.026 -11.024 3.631 1.00 0.00 O ATOM 351 OXT TYR A 21 -2.942 -7.968 -0.914 1.00 0.00 O ATOM 0 H TYR A 21 -0.655 -4.299 -0.862 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.818 -7.143 -1.512 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.808 -6.113 0.060 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.508 -5.499 1.041 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.204 -8.646 -0.034 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.491 -6.823 2.764 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.276 -10.679 1.369 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.416 -8.858 4.159 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.596 -10.898 4.418 1.00 0.00 H new