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 Set 1.1: A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 6 TYR OH : rot 112:sc= 0.0951 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=-0.12) USER MOD Single : A 7 SER OG : rot 23:sc= 0.876 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 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 -9.569 -2.266 0.158 1.00 0.00 N ATOM 2 CA ARG A 1 -8.679 -2.500 1.320 1.00 0.00 C ATOM 3 C ARG A 1 -7.418 -1.602 1.179 1.00 0.00 C ATOM 4 O ARG A 1 -6.712 -1.666 0.167 1.00 0.00 O ATOM 5 CB ARG A 1 -8.328 -4.015 1.440 1.00 0.00 C ATOM 6 CG ARG A 1 -8.221 -4.592 2.871 1.00 0.00 C ATOM 7 CD ARG A 1 -7.139 -3.984 3.783 1.00 0.00 C ATOM 8 NE ARG A 1 -7.032 -4.770 5.037 1.00 0.00 N ATOM 9 CZ ARG A 1 -6.329 -4.407 6.122 1.00 0.00 C ATOM 10 NH1 ARG A 1 -5.646 -3.275 6.225 1.00 0.00 N ATOM 11 NH2 ARG A 1 -6.318 -5.226 7.148 1.00 0.00 N ATOM 0 H1 ARG A 1 -10.416 -2.863 0.244 1.00 0.00 H new ATOM 0 H2 ARG A 1 -9.852 -1.265 0.133 1.00 0.00 H new ATOM 0 H3 ARG A 1 -9.064 -2.505 -0.719 1.00 0.00 H new ATOM 0 HA ARG A 1 -9.185 -2.226 2.246 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -9.085 -4.583 0.900 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -7.379 -4.186 0.932 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -9.187 -4.469 3.361 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -8.037 -5.664 2.793 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -6.179 -3.975 3.267 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -7.386 -2.948 4.014 1.00 0.00 H new ATOM 0 HE ARG A 1 -7.533 -5.658 5.078 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -5.633 -2.615 5.448 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -5.134 -3.065 7.082 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -6.833 -6.105 7.104 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.795 -4.983 7.989 1.00 0.00 H new ATOM 25 N ILE A 2 -7.141 -0.779 2.205 1.00 0.00 N ATOM 26 CA ILE A 2 -5.934 0.101 2.259 1.00 0.00 C ATOM 27 C ILE A 2 -5.034 -0.256 3.484 1.00 0.00 C ATOM 28 O ILE A 2 -5.506 -0.749 4.512 1.00 0.00 O ATOM 29 CB ILE A 2 -6.295 1.635 2.185 1.00 0.00 C ATOM 30 CG1 ILE A 2 -7.391 2.194 3.146 1.00 0.00 C ATOM 31 CG2 ILE A 2 -6.657 2.046 0.738 1.00 0.00 C ATOM 32 CD1 ILE A 2 -7.105 2.104 4.652 1.00 0.00 C ATOM 0 H ILE A 2 -7.740 -0.696 3.026 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.346 -0.097 1.363 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.371 2.090 2.541 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.561 3.241 2.895 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -8.321 1.663 2.945 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.902 3.108 0.712 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.808 1.853 0.082 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.516 1.467 0.399 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.943 2.526 5.207 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.971 1.060 4.935 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.198 2.662 4.884 1.00 0.00 H new ATOM 44 N HIS A 3 -3.722 0.049 3.385 1.00 0.00 N ATOM 45 CA HIS A 3 -2.802 0.061 4.557 1.00 0.00 C ATOM 46 C HIS A 3 -3.005 1.354 5.400 1.00 0.00 C ATOM 47 O HIS A 3 -3.407 1.273 6.564 1.00 0.00 O ATOM 48 CB HIS A 3 -1.333 -0.161 4.086 1.00 0.00 C ATOM 49 CG HIS A 3 -0.352 -0.689 5.144 1.00 0.00 C ATOM 50 ND1 HIS A 3 -0.631 -1.714 6.046 1.00 0.00 N ATOM 51 CD2 HIS A 3 0.989 -0.283 5.266 1.00 0.00 C ATOM 52 CE1 HIS A 3 0.593 -1.806 6.658 1.00 0.00 C ATOM 53 NE2 HIS A 3 1.618 -0.989 6.270 1.00 0.00 N ATOM 0 H HIS A 3 -3.269 0.292 2.504 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.039 -0.768 5.224 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.344 -0.860 3.250 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -0.949 0.785 3.705 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.460 0.475 4.659 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.747 -2.526 7.448 1.00 0.00 H new ATOM 0 HE2 HIS A 3 2.573 -0.921 6.622 1.00 0.00 H new ATOM 61 N MET A 4 -2.741 2.522 4.786 1.00 0.00 N ATOM 62 CA MET A 4 -3.009 3.849 5.403 1.00 0.00 C ATOM 63 C MET A 4 -3.625 4.755 4.293 1.00 0.00 C ATOM 64 O MET A 4 -4.806 4.613 3.972 1.00 0.00 O ATOM 65 CB MET A 4 -1.790 4.421 6.201 1.00 0.00 C ATOM 66 CG MET A 4 -1.255 3.579 7.371 1.00 0.00 C ATOM 67 SD MET A 4 0.133 4.440 8.138 1.00 0.00 S ATOM 68 CE MET A 4 0.792 3.125 9.181 1.00 0.00 C ATOM 0 H MET A 4 -2.337 2.580 3.851 1.00 0.00 H new ATOM 0 HA MET A 4 -3.743 3.778 6.206 1.00 0.00 H new ATOM 0 HB2 MET A 4 -0.972 4.580 5.499 1.00 0.00 H new ATOM 0 HB3 MET A 4 -2.071 5.399 6.590 1.00 0.00 H new ATOM 0 HG2 MET A 4 -2.044 3.411 8.104 1.00 0.00 H new ATOM 0 HG3 MET A 4 -0.938 2.599 7.014 1.00 0.00 H new ATOM 0 HE1 MET A 4 1.660 3.494 9.727 1.00 0.00 H new ATOM 0 HE2 MET A 4 0.027 2.804 9.889 1.00 0.00 H new ATOM 0 HE3 MET A 4 1.087 2.280 8.559 1.00 0.00 H new ATOM 78 N VAL A 5 -2.822 5.669 3.734 1.00 0.00 N ATOM 79 CA VAL A 5 -3.129 6.522 2.570 1.00 0.00 C ATOM 80 C VAL A 5 -1.752 7.240 2.401 1.00 0.00 C ATOM 81 O VAL A 5 -1.436 8.278 2.990 1.00 0.00 O ATOM 82 CB VAL A 5 -4.316 7.525 2.511 1.00 0.00 C ATOM 83 CG1 VAL A 5 -5.667 6.911 2.083 1.00 0.00 C ATOM 84 CG2 VAL A 5 -4.524 8.422 3.753 1.00 0.00 C ATOM 0 H VAL A 5 -1.886 5.846 4.100 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.527 5.879 1.785 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.968 8.180 1.712 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -6.432 7.687 2.072 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -5.572 6.481 1.086 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.952 6.131 2.789 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.380 9.076 3.590 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.706 7.797 4.627 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.632 9.026 3.919 1.00 0.00 H new ATOM 94 N TYR A 6 -0.934 6.578 1.601 1.00 0.00 N ATOM 95 CA TYR A 6 0.496 6.888 1.393 1.00 0.00 C ATOM 96 C TYR A 6 0.633 7.802 0.149 1.00 0.00 C ATOM 97 O TYR A 6 0.958 8.987 0.261 1.00 0.00 O ATOM 98 CB TYR A 6 1.242 5.522 1.252 1.00 0.00 C ATOM 99 CG TYR A 6 1.652 4.849 2.571 1.00 0.00 C ATOM 100 CD1 TYR A 6 2.858 5.182 3.197 1.00 0.00 C ATOM 101 CD2 TYR A 6 0.817 3.893 3.158 1.00 0.00 C ATOM 102 CE1 TYR A 6 3.221 4.566 4.393 1.00 0.00 C ATOM 103 CE2 TYR A 6 1.181 3.280 4.351 1.00 0.00 C ATOM 104 CZ TYR A 6 2.384 3.612 4.967 1.00 0.00 C ATOM 105 OH TYR A 6 2.737 3.000 6.141 1.00 0.00 O ATOM 0 H TYR A 6 -1.246 5.777 1.051 1.00 0.00 H new ATOM 0 HA TYR A 6 0.940 7.434 2.225 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.602 4.835 0.698 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.138 5.678 0.651 1.00 0.00 H new ATOM 0 HD1 TYR A 6 3.510 5.919 2.752 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.116 3.630 2.682 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.151 4.828 4.875 1.00 0.00 H new ATOM 0 HE2 TYR A 6 0.530 2.545 4.801 1.00 0.00 H new ATOM 0 HH TYR A 6 2.130 3.287 6.855 1.00 0.00 H new ATOM 115 N SER A 7 0.377 7.198 -1.018 1.00 0.00 N ATOM 116 CA SER A 7 0.446 7.875 -2.345 1.00 0.00 C ATOM 117 C SER A 7 -0.352 7.114 -3.441 1.00 0.00 C ATOM 118 O SER A 7 -1.265 7.684 -4.044 1.00 0.00 O ATOM 119 CB SER A 7 1.904 8.167 -2.805 1.00 0.00 C ATOM 120 OG SER A 7 2.503 9.199 -2.028 1.00 0.00 O ATOM 0 H SER A 7 0.112 6.215 -1.082 1.00 0.00 H new ATOM 0 HA SER A 7 -0.037 8.842 -2.203 1.00 0.00 H new ATOM 0 HB2 SER A 7 2.500 7.258 -2.725 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.903 8.456 -3.856 1.00 0.00 H new ATOM 0 HG SER A 7 2.044 9.267 -1.165 1.00 0.00 H new ATOM 126 N LYS A 8 0.035 5.859 -3.718 1.00 0.00 N ATOM 127 CA LYS A 8 -0.463 5.076 -4.883 1.00 0.00 C ATOM 128 C LYS A 8 -0.916 3.636 -4.488 1.00 0.00 C ATOM 129 O LYS A 8 -0.937 3.239 -3.318 1.00 0.00 O ATOM 130 CB LYS A 8 0.584 5.166 -6.043 1.00 0.00 C ATOM 131 CG LYS A 8 1.859 4.287 -5.966 1.00 0.00 C ATOM 132 CD LYS A 8 2.996 4.750 -5.025 1.00 0.00 C ATOM 133 CE LYS A 8 3.710 6.066 -5.394 1.00 0.00 C ATOM 134 NZ LYS A 8 4.526 5.953 -6.618 1.00 0.00 N ATOM 0 H LYS A 8 0.705 5.348 -3.144 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.385 5.515 -5.264 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.069 4.921 -6.972 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.903 6.205 -6.120 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.558 3.285 -5.660 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.270 4.203 -6.972 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.584 4.856 -4.021 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.744 3.958 -4.980 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.966 6.851 -5.530 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.348 6.372 -4.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.982 6.866 -6.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.256 5.224 -6.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.917 5.689 -7.418 1.00 0.00 H new ATOM 147 N ARG A 9 -1.280 2.860 -5.526 1.00 0.00 N ATOM 148 CA ARG A 9 -1.649 1.424 -5.392 1.00 0.00 C ATOM 149 C ARG A 9 -0.393 0.548 -5.132 1.00 0.00 C ATOM 150 O ARG A 9 -0.107 0.243 -3.971 1.00 0.00 O ATOM 151 CB ARG A 9 -2.571 0.967 -6.565 1.00 0.00 C ATOM 152 CG ARG A 9 -4.090 1.195 -6.371 1.00 0.00 C ATOM 153 CD ARG A 9 -4.547 2.669 -6.367 1.00 0.00 C ATOM 154 NE ARG A 9 -6.015 2.790 -6.173 1.00 0.00 N ATOM 155 CZ ARG A 9 -6.637 2.901 -4.984 1.00 0.00 C ATOM 156 NH1 ARG A 9 -6.012 2.912 -3.814 1.00 0.00 N ATOM 157 NH2 ARG A 9 -7.947 3.002 -4.984 1.00 0.00 N ATOM 0 H ARG A 9 -1.329 3.204 -6.485 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.263 1.282 -4.503 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.259 1.490 -7.469 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.404 -0.096 -6.738 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.622 0.670 -7.164 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.391 0.737 -5.429 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.030 3.208 -5.573 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.265 3.140 -7.309 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.599 2.789 -7.009 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.996 2.833 -3.778 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.548 2.999 -2.950 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.459 2.995 -5.866 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.452 3.088 -4.102 1.00 0.00 H new ATOM 170 N SER A 10 0.368 0.189 -6.181 1.00 0.00 N ATOM 171 CA SER A 10 1.645 -0.560 -6.036 1.00 0.00 C ATOM 172 C SER A 10 2.773 0.393 -5.554 1.00 0.00 C ATOM 173 O SER A 10 3.202 1.280 -6.301 1.00 0.00 O ATOM 174 CB SER A 10 1.996 -1.248 -7.374 1.00 0.00 C ATOM 175 OG SER A 10 3.112 -2.117 -7.209 1.00 0.00 O ATOM 0 H SER A 10 0.125 0.404 -7.148 1.00 0.00 H new ATOM 0 HA SER A 10 1.535 -1.337 -5.280 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.137 -1.814 -7.735 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.222 -0.495 -8.129 1.00 0.00 H new ATOM 0 HG SER A 10 3.321 -2.547 -8.065 1.00 0.00 H new ATOM 181 N GLY A 11 3.216 0.217 -4.297 1.00 0.00 N ATOM 182 CA GLY A 11 4.259 1.094 -3.703 1.00 0.00 C ATOM 183 C GLY A 11 5.324 0.303 -2.934 1.00 0.00 C ATOM 184 O GLY A 11 5.491 0.522 -1.736 1.00 0.00 O ATOM 0 H GLY A 11 2.877 -0.515 -3.672 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.739 1.669 -4.495 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.787 1.810 -3.030 1.00 0.00 H new ATOM 188 N LYS A 12 6.013 -0.585 -3.677 1.00 0.00 N ATOM 189 CA LYS A 12 6.866 -1.714 -3.180 1.00 0.00 C ATOM 190 C LYS A 12 7.107 -1.941 -1.635 1.00 0.00 C ATOM 191 O LYS A 12 6.609 -2.971 -1.171 1.00 0.00 O ATOM 192 CB LYS A 12 8.130 -1.788 -4.086 1.00 0.00 C ATOM 193 CG LYS A 12 9.002 -3.053 -3.916 1.00 0.00 C ATOM 194 CD LYS A 12 10.203 -3.088 -4.880 1.00 0.00 C ATOM 195 CE LYS A 12 11.064 -4.351 -4.700 1.00 0.00 C ATOM 196 NZ LYS A 12 12.200 -4.357 -5.640 1.00 0.00 N ATOM 0 H LYS A 12 5.997 -0.543 -4.696 1.00 0.00 H new ATOM 0 HA LYS A 12 6.241 -2.601 -3.282 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.813 -1.725 -5.127 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.749 -0.913 -3.887 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.365 -3.102 -2.889 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.386 -3.937 -4.079 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.842 -3.041 -5.907 1.00 0.00 H new ATOM 0 HD3 LYS A 12 10.821 -2.205 -4.719 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.435 -4.399 -3.676 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.451 -5.238 -4.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 12.764 -5.219 -5.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 11.843 -4.335 -6.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.796 -3.522 -5.470 1.00 0.00 H new ATOM 209 N PRO A 13 7.772 -1.093 -0.798 1.00 0.00 N ATOM 210 CA PRO A 13 7.763 -1.276 0.680 1.00 0.00 C ATOM 211 C PRO A 13 6.483 -0.757 1.423 1.00 0.00 C ATOM 212 O PRO A 13 5.784 -1.537 2.076 1.00 0.00 O ATOM 213 CB PRO A 13 9.085 -0.578 1.074 1.00 0.00 C ATOM 214 CG PRO A 13 9.299 0.524 0.028 1.00 0.00 C ATOM 215 CD PRO A 13 8.709 -0.052 -1.262 1.00 0.00 C ATOM 0 HA PRO A 13 7.711 -2.321 0.985 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.022 -0.158 2.078 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.916 -1.284 1.075 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.797 1.448 0.316 1.00 0.00 H new ATOM 0 HG3 PRO A 13 10.357 0.759 -0.090 1.00 0.00 H new ATOM 0 HD2 PRO A 13 8.196 0.715 -1.843 1.00 0.00 H new ATOM 0 HD3 PRO A 13 9.485 -0.471 -1.902 1.00 0.00 H new ATOM 223 N ARG A 14 6.214 0.556 1.337 1.00 0.00 N ATOM 224 CA ARG A 14 5.284 1.291 2.251 1.00 0.00 C ATOM 225 C ARG A 14 3.808 1.434 1.841 1.00 0.00 C ATOM 226 O ARG A 14 2.883 0.963 2.511 1.00 0.00 O ATOM 227 CB ARG A 14 5.973 2.626 2.650 1.00 0.00 C ATOM 228 CG ARG A 14 6.091 3.783 1.621 1.00 0.00 C ATOM 229 CD ARG A 14 7.051 4.918 2.027 1.00 0.00 C ATOM 230 NE ARG A 14 8.473 4.501 1.919 1.00 0.00 N ATOM 231 CZ ARG A 14 9.526 5.293 2.181 1.00 0.00 C ATOM 232 NH1 ARG A 14 9.427 6.556 2.573 1.00 0.00 N ATOM 233 NH2 ARG A 14 10.729 4.782 2.040 1.00 0.00 N ATOM 0 H ARG A 14 6.634 1.156 0.627 1.00 0.00 H new ATOM 0 HA ARG A 14 5.137 0.647 3.118 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.441 3.018 3.517 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.983 2.382 2.979 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.423 3.370 0.668 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.100 4.206 1.457 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.877 5.786 1.391 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.839 5.225 3.051 1.00 0.00 H new ATOM 0 HE ARG A 14 8.664 3.543 1.624 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.508 6.982 2.693 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.270 7.101 2.755 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.840 3.813 1.740 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.552 5.354 2.230 1.00 0.00 H new ATOM 246 N GLY A 15 3.650 2.071 0.688 1.00 0.00 N ATOM 247 CA GLY A 15 2.379 2.050 -0.078 1.00 0.00 C ATOM 248 C GLY A 15 1.934 0.696 -0.685 1.00 0.00 C ATOM 249 O GLY A 15 0.879 0.648 -1.316 1.00 0.00 O ATOM 0 H GLY A 15 4.388 2.619 0.246 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.584 2.402 0.579 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.464 2.772 -0.890 1.00 0.00 H new ATOM 253 N TYR A 16 2.717 -0.381 -0.484 1.00 0.00 N ATOM 254 CA TYR A 16 2.335 -1.749 -0.934 1.00 0.00 C ATOM 255 C TYR A 16 1.512 -2.561 0.098 1.00 0.00 C ATOM 256 O TYR A 16 0.548 -3.213 -0.304 1.00 0.00 O ATOM 257 CB TYR A 16 3.588 -2.546 -1.379 1.00 0.00 C ATOM 258 CG TYR A 16 3.336 -3.748 -2.308 1.00 0.00 C ATOM 259 CD1 TYR A 16 3.298 -3.573 -3.696 1.00 0.00 C ATOM 260 CD2 TYR A 16 3.138 -5.026 -1.774 1.00 0.00 C ATOM 261 CE1 TYR A 16 3.043 -4.655 -4.534 1.00 0.00 C ATOM 262 CE2 TYR A 16 2.872 -6.104 -2.613 1.00 0.00 C ATOM 263 CZ TYR A 16 2.818 -5.918 -3.993 1.00 0.00 C ATOM 264 OH TYR A 16 2.542 -6.975 -4.819 1.00 0.00 O ATOM 0 H TYR A 16 3.621 -0.338 -0.013 1.00 0.00 H new ATOM 0 HA TYR A 16 1.669 -1.599 -1.784 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.269 -1.860 -1.883 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.100 -2.905 -0.486 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.467 -2.594 -4.119 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.192 -5.177 -0.706 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.020 -4.515 -5.605 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.707 -7.086 -2.194 1.00 0.00 H new ATOM 0 HH TYR A 16 2.412 -7.784 -4.282 1.00 0.00 H new ATOM 274 N ALA A 17 1.933 -2.576 1.377 1.00 0.00 N ATOM 275 CA ALA A 17 1.557 -3.620 2.379 1.00 0.00 C ATOM 276 C ALA A 17 0.106 -3.925 2.838 1.00 0.00 C ATOM 277 O ALA A 17 -0.126 -4.805 3.668 1.00 0.00 O ATOM 278 CB ALA A 17 2.586 -3.583 3.524 1.00 0.00 C ATOM 0 H ALA A 17 2.551 -1.860 1.759 1.00 0.00 H new ATOM 0 HA ALA A 17 1.583 -4.512 1.753 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.330 -4.338 4.267 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.580 -3.787 3.126 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.577 -2.598 3.990 1.00 0.00 H new ATOM 284 N PHE A 18 -0.829 -3.220 2.216 1.00 0.00 N ATOM 285 CA PHE A 18 -2.285 -3.606 2.149 1.00 0.00 C ATOM 286 C PHE A 18 -3.261 -2.947 1.127 1.00 0.00 C ATOM 287 O PHE A 18 -4.398 -3.373 0.908 1.00 0.00 O ATOM 288 CB PHE A 18 -2.967 -3.625 3.536 1.00 0.00 C ATOM 289 CG PHE A 18 -3.207 -5.019 4.143 1.00 0.00 C ATOM 290 CD1 PHE A 18 -3.970 -5.976 3.461 1.00 0.00 C ATOM 291 CD2 PHE A 18 -2.656 -5.345 5.386 1.00 0.00 C ATOM 292 CE1 PHE A 18 -4.161 -7.242 4.007 1.00 0.00 C ATOM 293 CE2 PHE A 18 -2.848 -6.613 5.931 1.00 0.00 C ATOM 294 CZ PHE A 18 -3.599 -7.560 5.240 1.00 0.00 C ATOM 0 H PHE A 18 -0.624 -2.348 1.729 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.134 -4.598 1.723 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.355 -3.048 4.229 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.926 -3.114 3.456 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.412 -5.730 2.507 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.078 -4.610 5.927 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.745 -7.977 3.474 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.415 -6.861 6.889 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.746 -8.543 5.662 1.00 0.00 H new ATOM 304 N ILE A 19 -2.708 -1.946 0.504 1.00 0.00 N ATOM 305 CA ILE A 19 -3.275 -1.247 -0.691 1.00 0.00 C ATOM 306 C ILE A 19 -3.228 -2.154 -1.965 1.00 0.00 C ATOM 307 O ILE A 19 -4.276 -2.475 -2.531 1.00 0.00 O ATOM 308 CB ILE A 19 -2.640 0.176 -0.948 1.00 0.00 C ATOM 309 CG1 ILE A 19 -2.476 1.063 0.322 1.00 0.00 C ATOM 310 CG2 ILE A 19 -3.453 0.916 -2.039 1.00 0.00 C ATOM 311 CD1 ILE A 19 -1.826 2.447 0.148 1.00 0.00 C ATOM 0 H ILE A 19 -1.814 -1.554 0.800 1.00 0.00 H new ATOM 0 HA ILE A 19 -4.324 -1.058 -0.461 1.00 0.00 H new ATOM 0 HB ILE A 19 -1.620 -0.005 -1.288 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.464 1.209 0.759 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.886 0.504 1.048 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -3.015 1.898 -2.216 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.433 0.338 -2.963 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.485 1.034 -1.707 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.778 2.950 1.114 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.818 2.328 -0.250 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.421 3.044 -0.543 1.00 0.00 H new ATOM 323 N GLU A 20 -2.016 -2.552 -2.382 1.00 0.00 N ATOM 324 CA GLU A 20 -1.827 -3.558 -3.475 1.00 0.00 C ATOM 325 C GLU A 20 -1.756 -5.022 -2.969 1.00 0.00 C ATOM 326 O GLU A 20 -2.339 -5.923 -3.577 1.00 0.00 O ATOM 327 CB GLU A 20 -0.532 -3.223 -4.257 1.00 0.00 C ATOM 328 CG GLU A 20 -0.353 -3.900 -5.638 1.00 0.00 C ATOM 329 CD GLU A 20 -1.413 -3.526 -6.679 1.00 0.00 C ATOM 330 OE1 GLU A 20 -1.358 -2.511 -7.372 1.00 0.00 O ATOM 331 OE2 GLU A 20 -2.427 -4.447 -6.739 1.00 0.00 O ATOM 0 H GLU A 20 -1.143 -2.201 -1.988 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.706 -3.493 -4.117 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.492 -2.143 -4.401 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.320 -3.493 -3.634 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.630 -3.638 -6.031 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.364 -4.981 -5.501 1.00 0.00 H new ATOM 339 N TYR A 21 -1.061 -5.212 -1.838 1.00 0.00 N ATOM 340 CA TYR A 21 -1.000 -6.520 -1.120 1.00 0.00 C ATOM 341 C TYR A 21 -2.390 -7.062 -0.655 1.00 0.00 C ATOM 342 O TYR A 21 -2.686 -8.255 -0.709 1.00 0.00 O ATOM 343 CB TYR A 21 -0.018 -6.353 0.071 1.00 0.00 C ATOM 344 CG TYR A 21 0.248 -7.577 0.964 1.00 0.00 C ATOM 345 CD1 TYR A 21 1.206 -8.530 0.602 1.00 0.00 C ATOM 346 CD2 TYR A 21 -0.462 -7.738 2.161 1.00 0.00 C ATOM 347 CE1 TYR A 21 1.449 -9.628 1.424 1.00 0.00 C ATOM 348 CE2 TYR A 21 -0.219 -8.836 2.981 1.00 0.00 C ATOM 349 CZ TYR A 21 0.737 -9.780 2.612 1.00 0.00 C ATOM 350 OH TYR A 21 0.978 -10.861 3.419 1.00 0.00 O ATOM 351 OXT TYR A 21 -3.226 -6.088 -0.167 1.00 0.00 O ATOM 0 H TYR A 21 -0.522 -4.473 -1.386 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.645 -7.279 -1.816 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.939 -6.017 -0.329 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.396 -5.552 0.706 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.759 -8.414 -0.318 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.202 -7.006 2.449 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.189 -10.361 1.140 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.771 -8.956 3.902 1.00 0.00 H new ATOM 0 HH TYR A 21 0.398 -10.816 4.208 1.00 0.00 H new