USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 181 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -11.7! C(o=-12!,f=-21!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N ARG A 5 -12.425 4.453 3.884 1.00 0.00 N ATOM 69 CA ARG A 5 -11.172 5.067 3.478 1.00 0.00 C ATOM 70 C ARG A 5 -10.256 5.253 4.689 1.00 0.00 C ATOM 71 O ARG A 5 -9.033 5.270 4.550 1.00 0.00 O ATOM 72 CB ARG A 5 -11.415 6.425 2.817 1.00 0.00 C ATOM 73 CG ARG A 5 -11.292 6.325 1.296 1.00 0.00 C ATOM 74 CD ARG A 5 -12.407 7.107 0.601 1.00 0.00 C ATOM 75 NE ARG A 5 -11.833 7.992 -0.438 1.00 0.00 N ATOM 76 CZ ARG A 5 -12.519 8.453 -1.494 1.00 0.00 C ATOM 77 NH1 ARG A 5 -13.805 8.114 -1.658 1.00 0.00 N ATOM 78 NH2 ARG A 5 -11.917 9.251 -2.386 1.00 0.00 N ATOM 0 HA ARG A 5 -10.695 4.404 2.756 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -12.407 6.790 3.082 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -10.697 7.152 3.196 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -10.322 6.710 0.980 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -11.334 5.279 0.993 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -13.120 6.417 0.149 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -12.957 7.700 1.332 1.00 0.00 H new ATOM 0 HE ARG A 5 -10.855 8.268 -0.345 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -14.262 7.505 -0.979 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -14.326 8.465 -2.461 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.938 9.507 -2.262 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.438 9.602 -3.190 1.00 0.00 H new ATOM 89 N LEU A 6 -10.882 5.391 5.849 1.00 0.00 N ATOM 90 CA LEU A 6 -10.137 5.576 7.083 1.00 0.00 C ATOM 91 C LEU A 6 -9.494 4.247 7.490 1.00 0.00 C ATOM 92 O LEU A 6 -8.297 4.192 7.764 1.00 0.00 O ATOM 93 CB LEU A 6 -11.034 6.181 8.164 1.00 0.00 C ATOM 94 CG LEU A 6 -11.520 7.610 7.910 1.00 0.00 C ATOM 95 CD1 LEU A 6 -12.824 7.888 8.661 1.00 0.00 C ATOM 96 CD2 LEU A 6 -10.431 8.628 8.255 1.00 0.00 C ATOM 0 H LEU A 6 -11.896 5.378 5.960 1.00 0.00 H new ATOM 0 HA LEU A 6 -9.327 6.291 6.936 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -11.906 5.538 8.286 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.491 6.166 9.109 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.734 7.714 6.846 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -13.147 8.910 8.463 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -13.593 7.193 8.324 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -12.662 7.759 9.731 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -10.802 9.635 8.066 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -10.163 8.532 9.307 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.552 8.443 7.638 1.00 0.00 H new ATOM 107 N GLY A 7 -10.320 3.211 7.515 1.00 0.00 N ATOM 108 CA GLY A 7 -9.846 1.889 7.885 1.00 0.00 C ATOM 109 C GLY A 7 -8.629 1.488 7.048 1.00 0.00 C ATOM 110 O GLY A 7 -7.511 1.923 7.325 1.00 0.00 O ATOM 0 H GLY A 7 -11.313 3.261 7.285 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.584 1.876 8.943 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.644 1.160 7.745 1.00 0.00 H new ATOM 114 N ARG A 8 -8.886 0.665 6.043 1.00 0.00 N ATOM 115 CA ARG A 8 -7.825 0.202 5.164 1.00 0.00 C ATOM 116 C ARG A 8 -8.359 0.002 3.746 1.00 0.00 C ATOM 117 O ARG A 8 -8.556 -1.130 3.307 1.00 0.00 O ATOM 118 CB ARG A 8 -7.229 -1.115 5.669 1.00 0.00 C ATOM 119 CG ARG A 8 -6.130 -0.859 6.702 1.00 0.00 C ATOM 120 CD ARG A 8 -6.349 -1.710 7.955 1.00 0.00 C ATOM 121 NE ARG A 8 -5.061 -1.924 8.652 1.00 0.00 N ATOM 122 CZ ARG A 8 -4.451 -0.998 9.405 1.00 0.00 C ATOM 123 NH1 ARG A 8 -5.007 0.210 9.562 1.00 0.00 N ATOM 124 NH2 ARG A 8 -3.284 -1.282 10.001 1.00 0.00 N ATOM 0 H ARG A 8 -9.814 0.306 5.817 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.044 0.963 5.156 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.014 -1.727 6.112 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.821 -1.679 4.830 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.157 -1.088 6.268 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.118 0.197 6.972 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.055 -1.215 8.622 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.788 -2.669 7.681 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.609 -2.833 8.553 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.895 0.426 9.109 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.543 0.915 10.135 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.861 -2.202 9.881 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.819 -0.578 10.574 1.00 0.00 H new ATOM 135 N LYS A 9 -8.579 1.118 3.068 1.00 0.00 N ATOM 136 CA LYS A 9 -9.087 1.081 1.707 1.00 0.00 C ATOM 137 C LYS A 9 -8.186 1.929 0.807 1.00 0.00 C ATOM 138 O LYS A 9 -7.849 1.519 -0.302 1.00 0.00 O ATOM 139 CB LYS A 9 -10.559 1.498 1.672 1.00 0.00 C ATOM 140 CG LYS A 9 -11.123 1.400 0.254 1.00 0.00 C ATOM 141 CD LYS A 9 -12.117 0.242 0.138 1.00 0.00 C ATOM 142 CE LYS A 9 -13.525 0.758 -0.167 1.00 0.00 C ATOM 143 NZ LYS A 9 -14.524 -0.317 0.032 1.00 0.00 N ATOM 0 H LYS A 9 -8.415 2.055 3.436 1.00 0.00 H new ATOM 0 HA LYS A 9 -9.059 0.063 1.318 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.137 0.861 2.342 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.660 2.520 2.037 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.616 2.335 -0.010 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.308 1.257 -0.456 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.797 -0.440 -0.650 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.128 -0.328 1.067 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -13.757 1.603 0.481 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -13.572 1.121 -1.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -15.474 0.049 -0.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -14.310 -1.112 -0.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -14.490 -0.644 1.019 1.00 0.00 H new ATOM 153 N ILE A 10 -7.821 3.094 1.320 1.00 0.00 N ATOM 154 CA ILE A 10 -6.965 4.004 0.576 1.00 0.00 C ATOM 155 C ILE A 10 -5.785 3.224 -0.009 1.00 0.00 C ATOM 156 O ILE A 10 -5.515 3.303 -1.205 1.00 0.00 O ATOM 157 CB ILE A 10 -6.547 5.184 1.453 1.00 0.00 C ATOM 158 CG1 ILE A 10 -7.770 5.892 2.039 1.00 0.00 C ATOM 159 CG2 ILE A 10 -5.642 6.148 0.683 1.00 0.00 C ATOM 160 CD1 ILE A 10 -7.380 6.768 3.232 1.00 0.00 C ATOM 0 H ILE A 10 -8.102 3.430 2.241 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.509 4.438 -0.263 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.966 4.797 2.290 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.241 6.506 1.271 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.507 5.152 2.352 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.360 6.978 1.331 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.745 5.622 0.356 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.175 6.532 -0.187 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.269 7.259 3.629 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.932 6.147 4.008 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.662 7.522 2.910 1.00 0.00 H new ATOM 171 N ALA A 11 -5.113 2.488 0.866 1.00 0.00 N ATOM 172 CA ALA A 11 -3.969 1.694 0.451 1.00 0.00 C ATOM 173 C ALA A 11 -3.652 0.660 1.533 1.00 0.00 C ATOM 174 O ALA A 11 -4.296 0.635 2.581 1.00 0.00 O ATOM 175 CB ALA A 11 -2.782 2.619 0.163 1.00 0.00 C ATOM 0 H ALA A 11 -5.339 2.425 1.859 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.191 1.152 -0.468 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.924 2.023 -0.148 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.048 3.315 -0.632 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.529 3.177 1.064 1.00 0.00 H new ATOM 181 N HIS A 12 -2.660 -0.170 1.242 1.00 0.00 N ATOM 182 CA HIS A 12 -2.251 -1.204 2.177 1.00 0.00 C ATOM 183 C HIS A 12 -0.745 -1.443 2.051 1.00 0.00 C ATOM 184 O HIS A 12 -0.047 -1.577 3.054 1.00 0.00 O ATOM 185 CB HIS A 12 -3.074 -2.478 1.972 1.00 0.00 C ATOM 186 CG HIS A 12 -2.423 -3.489 1.059 1.00 0.00 C ATOM 187 ND1 HIS A 12 -1.123 -3.359 0.600 1.00 0.00 N ATOM 188 CD2 HIS A 12 -2.906 -4.647 0.523 1.00 0.00 C ATOM 189 CE1 HIS A 12 -0.847 -4.397 -0.174 1.00 0.00 C ATOM 190 NE2 HIS A 12 -1.954 -5.194 -0.222 1.00 0.00 N ATOM 0 H HIS A 12 -2.128 -0.147 0.372 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.447 -0.875 3.198 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.254 -2.942 2.942 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -4.047 -2.208 1.563 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.896 -5.050 0.679 1.00 0.00 H new ATOM 0 HE1 HIS A 12 0.090 -4.581 -0.679 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.036 -6.066 -0.744 1.00 0.00 H new ATOM 197 N GLY A 13 -0.289 -1.490 0.807 1.00 0.00 N ATOM 198 CA GLY A 13 1.122 -1.711 0.535 1.00 0.00 C ATOM 199 C GLY A 13 1.921 -0.415 0.694 1.00 0.00 C ATOM 200 O GLY A 13 3.144 -0.447 0.811 1.00 0.00 O ATOM 0 H GLY A 13 -0.871 -1.379 -0.023 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.513 -2.469 1.214 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.245 -2.096 -0.477 1.00 0.00 H new ATOM 204 N VAL A 14 1.196 0.694 0.693 1.00 0.00 N ATOM 205 CA VAL A 14 1.820 1.997 0.836 1.00 0.00 C ATOM 206 C VAL A 14 2.428 2.116 2.234 1.00 0.00 C ATOM 207 O VAL A 14 3.441 2.788 2.420 1.00 0.00 O ATOM 208 CB VAL A 14 0.806 3.101 0.528 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.072 3.394 1.748 1.00 0.00 C ATOM 210 CG2 VAL A 14 1.508 4.370 0.039 1.00 0.00 C ATOM 0 H VAL A 14 0.181 0.716 0.595 1.00 0.00 H new ATOM 0 HA VAL A 14 2.632 2.112 0.118 1.00 0.00 H new ATOM 0 HB VAL A 14 0.158 2.747 -0.274 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.784 4.182 1.503 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.613 2.491 2.032 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.555 3.717 2.579 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.765 5.138 -0.173 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.191 4.728 0.810 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.069 4.148 -0.869 1.00 0.00 H new ATOM 220 N LYS A 15 1.783 1.452 3.183 1.00 0.00 N ATOM 221 CA LYS A 15 2.248 1.476 4.559 1.00 0.00 C ATOM 222 C LYS A 15 3.647 0.861 4.632 1.00 0.00 C ATOM 223 O LYS A 15 4.409 1.152 5.551 1.00 0.00 O ATOM 224 CB LYS A 15 1.230 0.799 5.480 1.00 0.00 C ATOM 225 CG LYS A 15 0.284 1.829 6.103 1.00 0.00 C ATOM 226 CD LYS A 15 -0.145 1.400 7.506 1.00 0.00 C ATOM 227 CE LYS A 15 -1.260 2.303 8.037 1.00 0.00 C ATOM 228 NZ LYS A 15 -1.670 1.877 9.396 1.00 0.00 N ATOM 0 H LYS A 15 0.943 0.895 3.026 1.00 0.00 H new ATOM 0 HA LYS A 15 2.332 2.503 4.914 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.654 0.066 4.915 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.752 0.256 6.268 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.778 2.800 6.151 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.596 1.950 5.471 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.488 0.366 7.485 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.711 1.438 8.180 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.917 3.337 8.062 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.117 2.267 7.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.427 2.500 9.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.016 0.897 9.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.854 1.934 10.039 1.00 0.00 H new ATOM 238 N LYS A 16 3.941 0.022 3.650 1.00 0.00 N ATOM 239 CA LYS A 16 5.235 -0.638 3.590 1.00 0.00 C ATOM 240 C LYS A 16 6.049 -0.050 2.437 1.00 0.00 C ATOM 241 O LYS A 16 7.255 0.160 2.566 1.00 0.00 O ATOM 242 CB LYS A 16 5.058 -2.156 3.508 1.00 0.00 C ATOM 243 CG LYS A 16 3.633 -2.521 3.094 1.00 0.00 C ATOM 244 CD LYS A 16 2.625 -2.100 4.165 1.00 0.00 C ATOM 245 CE LYS A 16 1.758 -3.284 4.599 1.00 0.00 C ATOM 246 NZ LYS A 16 2.221 -3.818 5.898 1.00 0.00 N ATOM 0 H LYS A 16 3.305 -0.216 2.889 1.00 0.00 H new ATOM 0 HA LYS A 16 5.800 -0.455 4.504 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.766 -2.570 2.790 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.286 -2.605 4.475 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.389 -2.035 2.149 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.563 -3.596 2.927 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.154 -1.696 5.028 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.990 -1.303 3.779 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.717 -2.970 4.679 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.798 -4.068 3.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.621 -4.621 6.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.207 -4.136 5.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.160 -3.073 6.621 1.00 0.00 H new ATOM 256 N TYR A 17 5.359 0.200 1.336 1.00 0.00 N ATOM 257 CA TYR A 17 6.003 0.761 0.159 1.00 0.00 C ATOM 258 C TYR A 17 6.157 2.279 0.290 1.00 0.00 C ATOM 259 O TYR A 17 7.222 2.825 0.000 1.00 0.00 O ATOM 260 CB TYR A 17 5.074 0.455 -1.018 1.00 0.00 C ATOM 261 CG TYR A 17 5.327 -0.906 -1.671 1.00 0.00 C ATOM 262 CD1 TYR A 17 5.719 -1.980 -0.898 1.00 0.00 C ATOM 263 CD2 TYR A 17 5.161 -1.059 -3.031 1.00 0.00 C ATOM 264 CE1 TYR A 17 5.954 -3.261 -1.512 1.00 0.00 C ATOM 265 CE2 TYR A 17 5.398 -2.341 -3.647 1.00 0.00 C ATOM 266 CZ TYR A 17 5.783 -3.378 -2.856 1.00 0.00 C ATOM 267 OH TYR A 17 6.007 -4.588 -3.436 1.00 0.00 O ATOM 0 H TYR A 17 4.360 0.025 1.232 1.00 0.00 H new ATOM 0 HA TYR A 17 6.998 0.336 0.027 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.041 0.495 -0.672 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.189 1.235 -1.771 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.849 -1.860 0.167 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.853 -0.218 -3.635 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.259 -4.110 -0.918 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.273 -2.474 -4.711 1.00 0.00 H new ATOM 0 HH TYR A 17 5.845 -4.524 -4.400 1.00 0.00 H new ATOM 276 N GLY A 18 5.080 2.916 0.724 1.00 0.00 N ATOM 277 CA GLY A 18 5.084 4.358 0.896 1.00 0.00 C ATOM 278 C GLY A 18 6.330 4.817 1.655 1.00 0.00 C ATOM 279 O GLY A 18 7.007 5.754 1.235 1.00 0.00 O ATOM 0 H GLY A 18 4.199 2.460 0.962 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.048 4.844 -0.079 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.190 4.665 1.438 1.00 0.00 H new ATOM 308 N VAL A 21 9.718 3.463 -0.312 1.00 0.00 N ATOM 309 CA VAL A 21 9.537 3.672 -1.738 1.00 0.00 C ATOM 310 C VAL A 21 10.753 3.125 -2.487 1.00 0.00 C ATOM 311 O VAL A 21 11.406 2.193 -2.021 1.00 0.00 O ATOM 312 CB VAL A 21 9.277 5.153 -2.023 1.00 0.00 C ATOM 313 CG1 VAL A 21 8.188 5.705 -1.099 1.00 0.00 C ATOM 314 CG2 VAL A 21 10.566 5.970 -1.898 1.00 0.00 C ATOM 0 HA VAL A 21 8.662 3.128 -2.095 1.00 0.00 H new ATOM 0 HB VAL A 21 8.923 5.240 -3.050 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.022 6.759 -1.321 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.263 5.151 -1.256 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.503 5.599 -0.061 1.00 0.00 H new ATOM 0 HG21 VAL A 21 10.354 7.019 -2.105 1.00 0.00 H new ATOM 0 HG22 VAL A 21 10.962 5.873 -0.887 1.00 0.00 H new ATOM 0 HG23 VAL A 21 11.302 5.601 -2.613 1.00 0.00 H new ATOM 324 N LEU A 22 11.023 3.728 -3.636 1.00 0.00 N ATOM 325 CA LEU A 22 12.149 3.311 -4.454 1.00 0.00 C ATOM 326 C LEU A 22 11.733 2.119 -5.317 1.00 0.00 C ATOM 327 O LEU A 22 11.137 1.164 -4.820 1.00 0.00 O ATOM 328 CB LEU A 22 13.373 3.041 -3.580 1.00 0.00 C ATOM 329 CG LEU A 22 13.610 4.026 -2.432 1.00 0.00 C ATOM 330 CD1 LEU A 22 13.894 3.285 -1.125 1.00 0.00 C ATOM 331 CD2 LEU A 22 14.720 5.018 -2.783 1.00 0.00 C ATOM 0 H LEU A 22 10.481 4.502 -4.020 1.00 0.00 H new ATOM 0 HA LEU A 22 12.443 4.110 -5.135 1.00 0.00 H new ATOM 0 HB2 LEU A 22 13.280 2.040 -3.160 1.00 0.00 H new ATOM 0 HB3 LEU A 22 14.257 3.038 -4.218 1.00 0.00 H new ATOM 0 HG LEU A 22 12.698 4.604 -2.282 1.00 0.00 H new ATOM 0 HD11 LEU A 22 14.059 4.007 -0.326 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.043 2.653 -0.873 1.00 0.00 H new ATOM 0 HD13 LEU A 22 14.783 2.666 -1.244 1.00 0.00 H new ATOM 0 HD21 LEU A 22 14.869 5.707 -1.951 1.00 0.00 H new ATOM 0 HD22 LEU A 22 15.646 4.475 -2.975 1.00 0.00 H new ATOM 0 HD23 LEU A 22 14.438 5.580 -3.673 1.00 0.00 H new ATOM 342 N ARG A 23 12.063 2.212 -6.598 1.00 0.00 N ATOM 343 CA ARG A 23 11.732 1.152 -7.534 1.00 0.00 C ATOM 344 C ARG A 23 10.269 0.736 -7.371 1.00 0.00 C ATOM 345 O ARG A 23 9.852 -0.296 -7.894 1.00 0.00 O ATOM 346 CB ARG A 23 12.629 -0.069 -7.323 1.00 0.00 C ATOM 347 CG ARG A 23 13.944 0.075 -8.091 1.00 0.00 C ATOM 348 CD ARG A 23 13.835 -0.539 -9.488 1.00 0.00 C ATOM 349 NE ARG A 23 15.062 -0.251 -10.265 1.00 0.00 N ATOM 350 CZ ARG A 23 15.225 -0.569 -11.557 1.00 0.00 C ATOM 351 NH1 ARG A 23 14.240 -1.188 -12.223 1.00 0.00 N ATOM 352 NH2 ARG A 23 16.371 -0.268 -12.181 1.00 0.00 N ATOM 0 H ARG A 23 12.556 3.005 -7.008 1.00 0.00 H new ATOM 0 HA ARG A 23 11.893 1.537 -8.541 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.837 -0.192 -6.260 1.00 0.00 H new ATOM 0 HB3 ARG A 23 12.108 -0.968 -7.653 1.00 0.00 H new ATOM 0 HG2 ARG A 23 14.207 1.130 -8.173 1.00 0.00 H new ATOM 0 HG3 ARG A 23 14.747 -0.412 -7.538 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.688 -1.616 -9.410 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.964 -0.135 -10.005 1.00 0.00 H new ATOM 0 HE ARG A 23 15.831 0.219 -9.787 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.368 -1.417 -11.747 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.363 -1.430 -13.206 1.00 0.00 H new ATOM 0 HH21 ARG A 23 17.120 0.203 -11.673 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.495 -0.510 -13.164 1.00 0.00 H new ATOM 363 N ILE A 24 9.530 1.563 -6.647 1.00 0.00 N ATOM 364 CA ILE A 24 8.124 1.295 -6.407 1.00 0.00 C ATOM 365 C ILE A 24 7.333 2.599 -6.522 1.00 0.00 C ATOM 366 O ILE A 24 6.332 2.664 -7.234 1.00 0.00 O ATOM 367 CB ILE A 24 7.934 0.576 -5.070 1.00 0.00 C ATOM 368 CG1 ILE A 24 8.424 1.443 -3.908 1.00 0.00 C ATOM 369 CG2 ILE A 24 8.605 -0.797 -5.086 1.00 0.00 C ATOM 370 CD1 ILE A 24 7.656 1.125 -2.625 1.00 0.00 C ATOM 0 H ILE A 24 9.880 2.420 -6.218 1.00 0.00 H new ATOM 0 HA ILE A 24 7.732 0.616 -7.165 1.00 0.00 H new ATOM 0 HB ILE A 24 6.867 0.409 -4.919 1.00 0.00 H new ATOM 0 HG12 ILE A 24 9.489 1.276 -3.749 1.00 0.00 H new ATOM 0 HG13 ILE A 24 8.300 2.497 -4.158 1.00 0.00 H new ATOM 0 HG21 ILE A 24 8.455 -1.287 -4.124 1.00 0.00 H new ATOM 0 HG22 ILE A 24 8.167 -1.407 -5.876 1.00 0.00 H new ATOM 0 HG23 ILE A 24 9.673 -0.678 -5.270 1.00 0.00 H new ATOM 0 HD11 ILE A 24 8.024 1.755 -1.815 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.594 1.316 -2.780 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.802 0.077 -2.364 1.00 0.00 H new ATOM 381 N ILE A 25 7.812 3.609 -5.811 1.00 0.00 N ATOM 382 CA ILE A 25 7.163 4.909 -5.823 1.00 0.00 C ATOM 383 C ILE A 25 8.137 5.955 -6.368 1.00 0.00 C ATOM 384 O ILE A 25 7.721 6.937 -6.981 1.00 0.00 O ATOM 385 CB ILE A 25 6.610 5.246 -4.436 1.00 0.00 C ATOM 386 CG1 ILE A 25 6.582 4.006 -3.540 1.00 0.00 C ATOM 387 CG2 ILE A 25 5.236 5.910 -4.540 1.00 0.00 C ATOM 388 CD1 ILE A 25 5.479 4.115 -2.488 1.00 0.00 C ATOM 0 H ILE A 25 8.643 3.553 -5.222 1.00 0.00 H new ATOM 0 HA ILE A 25 6.301 4.898 -6.489 1.00 0.00 H new ATOM 0 HB ILE A 25 7.280 5.966 -3.967 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.422 3.116 -4.149 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.548 3.886 -3.049 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.866 6.139 -3.541 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.320 6.832 -5.116 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.542 5.233 -5.038 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.481 3.221 -1.865 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.656 4.992 -1.865 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.512 4.210 -2.983 1.00 0.00 H new ATOM 399 N ARG A 26 9.416 5.710 -6.125 1.00 0.00 N ATOM 400 CA ARG A 26 10.452 6.619 -6.583 1.00 0.00 C ATOM 401 C ARG A 26 10.026 8.070 -6.354 1.00 0.00 C ATOM 402 O ARG A 26 10.575 8.986 -6.965 1.00 0.00 O ATOM 403 CB ARG A 26 10.750 6.409 -8.069 1.00 0.00 C ATOM 404 CG ARG A 26 10.350 5.003 -8.516 1.00 0.00 C ATOM 405 CD ARG A 26 11.524 4.286 -9.185 1.00 0.00 C ATOM 406 NE ARG A 26 11.934 5.014 -10.405 1.00 0.00 N ATOM 407 CZ ARG A 26 11.371 4.840 -11.609 1.00 0.00 C ATOM 408 NH1 ARG A 26 10.372 3.959 -11.760 1.00 0.00 N ATOM 409 NH2 ARG A 26 11.807 5.545 -12.663 1.00 0.00 N ATOM 0 H ARG A 26 9.758 4.895 -5.617 1.00 0.00 H new ATOM 0 HA ARG A 26 11.355 6.409 -6.010 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.210 7.149 -8.660 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.812 6.565 -8.256 1.00 0.00 H new ATOM 0 HG2 ARG A 26 10.010 4.427 -7.655 1.00 0.00 H new ATOM 0 HG3 ARG A 26 9.512 5.063 -9.211 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.363 4.220 -8.492 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.240 3.265 -9.439 1.00 0.00 H new ATOM 0 HE ARG A 26 12.693 5.691 -10.325 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.041 3.421 -10.959 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.943 3.826 -12.676 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.568 6.215 -12.549 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.378 5.412 -13.579 1.00 0.00 H new ATOM 420 N ILE A 27 9.052 8.235 -5.471 1.00 0.00 N ATOM 421 CA ILE A 27 8.545 9.558 -5.155 1.00 0.00 C ATOM 422 C ILE A 27 8.706 9.816 -3.655 1.00 0.00 C ATOM 423 O ILE A 27 9.300 10.816 -3.254 1.00 0.00 O ATOM 424 CB ILE A 27 7.108 9.717 -5.655 1.00 0.00 C ATOM 425 CG1 ILE A 27 7.028 9.515 -7.169 1.00 0.00 C ATOM 426 CG2 ILE A 27 6.522 11.063 -5.225 1.00 0.00 C ATOM 427 CD1 ILE A 27 5.955 8.485 -7.529 1.00 0.00 C ATOM 0 H ILE A 27 8.601 7.473 -4.965 1.00 0.00 H new ATOM 0 HA ILE A 27 9.124 10.321 -5.675 1.00 0.00 H new ATOM 0 HB ILE A 27 6.499 8.939 -5.194 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.803 10.465 -7.655 1.00 0.00 H new ATOM 0 HG13 ILE A 27 7.996 9.185 -7.547 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.500 11.149 -5.594 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.522 11.129 -4.137 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.126 11.871 -5.637 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.919 8.360 -8.611 1.00 0.00 H new ATOM 0 HD12 ILE A 27 6.196 7.530 -7.062 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.985 8.830 -7.171 1.00 0.00 H new ATOM 438 N ALA A 28 8.168 8.896 -2.867 1.00 0.00 N ATOM 439 CA ALA A 28 8.245 9.011 -1.422 1.00 0.00 C ATOM 440 C ALA A 28 7.349 10.160 -0.956 1.00 0.00 C ATOM 441 O ALA A 28 7.700 10.893 -0.034 1.00 0.00 O ATOM 442 CB ALA A 28 9.704 9.204 -1.002 1.00 0.00 C ATOM 0 H ALA A 28 7.677 8.068 -3.203 1.00 0.00 H new ATOM 0 HA ALA A 28 7.885 8.099 -0.946 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.762 9.290 0.083 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.293 8.348 -1.330 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.097 10.112 -1.460 1.00 0.00 H new ATOM 448 N GLY A 29 6.207 10.281 -1.618 1.00 0.00 N ATOM 449 CA GLY A 29 5.256 11.329 -1.284 1.00 0.00 C ATOM 450 C GLY A 29 5.976 12.585 -0.788 1.00 0.00 C ATOM 451 O GLY A 29 5.351 13.483 -0.226 1.00 0.00 O ATOM 0 H GLY A 29 5.919 9.671 -2.383 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.655 11.572 -2.160 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.570 10.971 -0.516 1.00 0.00 H new