USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 185 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 13 CYS SG : rot 120:sc= -0.985 USER MOD Set 1.2: A 16 CYS SG : rot -44:sc= -0.819 USER MOD Set 1.3: A 29 HIS :FLIP no HD1:sc= -1.54 F(o=-4!,f=-3.3) USER MOD Single : A 9 LYS NZ :NH3+ 160:sc= -0.617 (180deg=-1.1) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -145:sc= -0.0357 (180deg=-1.3) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc=-0.00162 X(o=-0.0016,f=-0.16) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.208 -3.982 -4.334 1.00 0.00 N ATOM 82 CA LYS A 9 -9.891 -3.698 -3.777 1.00 0.00 C ATOM 83 C LYS A 9 -10.004 -3.191 -2.343 1.00 0.00 C ATOM 84 O LYS A 9 -10.269 -2.015 -2.094 1.00 0.00 O ATOM 85 CB LYS A 9 -9.162 -2.665 -4.638 1.00 0.00 C ATOM 86 CG LYS A 9 -8.999 -3.088 -6.088 1.00 0.00 C ATOM 87 CD LYS A 9 -8.953 -1.887 -7.017 1.00 0.00 C ATOM 88 CE LYS A 9 -10.343 -1.498 -7.495 1.00 0.00 C ATOM 89 NZ LYS A 9 -11.144 -0.862 -6.412 1.00 0.00 N ATOM 0 HA LYS A 9 -9.319 -4.626 -3.772 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.710 -1.723 -4.602 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.177 -2.478 -4.210 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.083 -3.669 -6.198 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.826 -3.739 -6.373 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.496 -1.043 -6.500 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.322 -2.114 -7.876 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.258 -0.810 -8.336 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.863 -2.384 -7.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.924 -0.316 -6.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.533 -1.599 -5.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.536 -0.226 -5.858 1.00 0.00 H new ATOM 103 N PRO A 10 -9.798 -4.097 -1.375 1.00 0.00 N ATOM 104 CA PRO A 10 -9.870 -3.764 0.050 1.00 0.00 C ATOM 105 C PRO A 10 -8.712 -2.879 0.497 1.00 0.00 C ATOM 106 O PRO A 10 -8.703 -2.371 1.619 1.00 0.00 O ATOM 107 CB PRO A 10 -9.796 -5.129 0.738 1.00 0.00 C ATOM 108 CG PRO A 10 -9.082 -6.005 -0.233 1.00 0.00 C ATOM 109 CD PRO A 10 -9.479 -5.517 -1.599 1.00 0.00 C ATOM 0 HA PRO A 10 -10.770 -3.198 0.291 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.259 -5.067 1.684 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.791 -5.514 0.961 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.003 -5.943 -0.095 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.361 -7.050 -0.095 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.670 -5.638 -2.320 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.337 -6.065 -1.988 1.00 0.00 H new ATOM 117 N TYR A 11 -7.737 -2.697 -0.386 1.00 0.00 N ATOM 118 CA TYR A 11 -6.572 -1.874 -0.081 1.00 0.00 C ATOM 119 C TYR A 11 -6.660 -0.524 -0.786 1.00 0.00 C ATOM 120 O TYR A 11 -7.003 -0.449 -1.965 1.00 0.00 O ATOM 121 CB TYR A 11 -5.289 -2.596 -0.495 1.00 0.00 C ATOM 122 CG TYR A 11 -5.173 -3.995 0.067 1.00 0.00 C ATOM 123 CD1 TYR A 11 -5.809 -5.066 -0.549 1.00 0.00 C ATOM 124 CD2 TYR A 11 -4.430 -4.245 1.213 1.00 0.00 C ATOM 125 CE1 TYR A 11 -5.707 -6.346 -0.039 1.00 0.00 C ATOM 126 CE2 TYR A 11 -4.321 -5.522 1.729 1.00 0.00 C ATOM 127 CZ TYR A 11 -4.961 -6.569 1.100 1.00 0.00 C ATOM 128 OH TYR A 11 -4.856 -7.842 1.612 1.00 0.00 O ATOM 0 H TYR A 11 -7.730 -3.108 -1.319 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.552 -1.701 0.995 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.245 -2.646 -1.583 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.430 -2.010 -0.168 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.393 -4.895 -1.441 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.929 -3.427 1.709 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.208 -7.167 -0.529 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.738 -5.699 2.620 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.295 -7.826 2.415 1.00 0.00 H new ATOM 138 N GLU A 12 -6.345 0.540 -0.054 1.00 0.00 N ATOM 139 CA GLU A 12 -6.387 1.888 -0.609 1.00 0.00 C ATOM 140 C GLU A 12 -5.195 2.712 -0.130 1.00 0.00 C ATOM 141 O GLU A 12 -4.780 2.610 1.024 1.00 0.00 O ATOM 142 CB GLU A 12 -7.692 2.584 -0.216 1.00 0.00 C ATOM 143 CG GLU A 12 -8.821 2.368 -1.211 1.00 0.00 C ATOM 144 CD GLU A 12 -9.556 1.062 -0.984 1.00 0.00 C ATOM 145 OE1 GLU A 12 -9.637 0.621 0.182 1.00 0.00 O ATOM 146 OE2 GLU A 12 -10.052 0.481 -1.972 1.00 0.00 O ATOM 0 H GLU A 12 -6.058 0.495 0.924 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.338 1.808 -1.695 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.007 2.221 0.762 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.507 3.654 -0.115 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.527 3.195 -1.139 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.416 2.382 -2.223 1.00 0.00 H new ATOM 153 N CYS A 13 -4.648 3.526 -1.026 1.00 0.00 N ATOM 154 CA CYS A 13 -3.504 4.367 -0.698 1.00 0.00 C ATOM 155 C CYS A 13 -3.948 5.631 0.032 1.00 0.00 C ATOM 156 O CYS A 13 -4.709 6.437 -0.504 1.00 0.00 O ATOM 157 CB CYS A 13 -2.739 4.742 -1.969 1.00 0.00 C ATOM 158 SG CYS A 13 -1.370 5.912 -1.695 1.00 0.00 S ATOM 0 H CYS A 13 -4.979 3.621 -1.986 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.846 3.800 -0.039 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.341 3.834 -2.422 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.436 5.177 -2.685 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.251 5.365 -2.068 1.00 0.00 H new ATOM 163 N THR A 14 -3.469 5.798 1.261 1.00 0.00 N ATOM 164 CA THR A 14 -3.817 6.962 2.066 1.00 0.00 C ATOM 165 C THR A 14 -3.115 8.214 1.553 1.00 0.00 C ATOM 166 O THR A 14 -3.515 9.335 1.870 1.00 0.00 O ATOM 167 CB THR A 14 -3.449 6.751 3.547 1.00 0.00 C ATOM 168 OG1 THR A 14 -2.072 6.375 3.661 1.00 0.00 O ATOM 169 CG2 THR A 14 -4.327 5.679 4.175 1.00 0.00 C ATOM 0 H THR A 14 -2.838 5.141 1.721 1.00 0.00 H new ATOM 0 HA THR A 14 -4.896 7.093 1.983 1.00 0.00 H new ATOM 0 HB THR A 14 -3.614 7.689 4.077 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.846 6.244 4.606 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.049 5.547 5.221 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.372 5.982 4.113 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.190 4.738 3.642 1.00 0.00 H new ATOM 177 N ASP A 15 -2.068 8.017 0.760 1.00 0.00 N ATOM 178 CA ASP A 15 -1.312 9.132 0.202 1.00 0.00 C ATOM 179 C ASP A 15 -2.166 9.934 -0.775 1.00 0.00 C ATOM 180 O ASP A 15 -2.311 11.149 -0.637 1.00 0.00 O ATOM 181 CB ASP A 15 -0.054 8.621 -0.503 1.00 0.00 C ATOM 182 CG ASP A 15 1.046 9.663 -0.554 1.00 0.00 C ATOM 183 OD1 ASP A 15 0.720 10.865 -0.646 1.00 0.00 O ATOM 184 OD2 ASP A 15 2.232 9.276 -0.501 1.00 0.00 O ATOM 0 H ASP A 15 -1.723 7.096 0.489 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.019 9.787 1.023 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.313 7.734 0.014 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.309 8.316 -1.518 1.00 0.00 H new ATOM 189 N CYS A 16 -2.730 9.247 -1.762 1.00 0.00 N ATOM 190 CA CYS A 16 -3.569 9.894 -2.763 1.00 0.00 C ATOM 191 C CYS A 16 -5.008 9.394 -2.673 1.00 0.00 C ATOM 192 O CYS A 16 -5.954 10.176 -2.750 1.00 0.00 O ATOM 193 CB CYS A 16 -3.016 9.637 -4.167 1.00 0.00 C ATOM 194 SG CYS A 16 -2.857 7.873 -4.592 1.00 0.00 S ATOM 0 H CYS A 16 -2.621 8.241 -1.890 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.562 10.966 -2.567 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.668 10.118 -4.896 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.038 10.110 -4.253 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.345 7.229 -3.586 1.00 0.00 H new ATOM 199 N GLY A 17 -5.164 8.084 -2.507 1.00 0.00 N ATOM 200 CA GLY A 17 -6.490 7.502 -2.408 1.00 0.00 C ATOM 201 C GLY A 17 -6.712 6.392 -3.416 1.00 0.00 C ATOM 202 O GLY A 17 -7.849 6.000 -3.679 1.00 0.00 O ATOM 0 H GLY A 17 -4.396 7.416 -2.439 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.637 7.110 -1.402 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.238 8.281 -2.559 1.00 0.00 H new ATOM 206 N LYS A 18 -5.624 5.883 -3.984 1.00 0.00 N ATOM 207 CA LYS A 18 -5.703 4.812 -4.969 1.00 0.00 C ATOM 208 C LYS A 18 -6.234 3.529 -4.336 1.00 0.00 C ATOM 209 O LYS A 18 -6.449 3.466 -3.126 1.00 0.00 O ATOM 210 CB LYS A 18 -4.327 4.556 -5.588 1.00 0.00 C ATOM 211 CG LYS A 18 -4.053 5.391 -6.827 1.00 0.00 C ATOM 212 CD LYS A 18 -2.767 4.963 -7.514 1.00 0.00 C ATOM 213 CE LYS A 18 -2.753 5.376 -8.978 1.00 0.00 C ATOM 214 NZ LYS A 18 -1.747 4.606 -9.761 1.00 0.00 N ATOM 0 H LYS A 18 -4.675 6.196 -3.778 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.394 5.124 -5.752 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.559 4.763 -4.843 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.245 3.500 -5.846 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.887 5.297 -7.522 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.986 6.443 -6.550 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.914 5.408 -7.001 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.656 3.881 -7.439 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.743 5.223 -9.408 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.534 6.441 -9.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.768 4.916 -10.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.799 4.772 -9.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.970 3.592 -9.711 1.00 0.00 H new ATOM 228 N ALA A 19 -6.441 2.509 -5.163 1.00 0.00 N ATOM 229 CA ALA A 19 -6.943 1.227 -4.683 1.00 0.00 C ATOM 230 C ALA A 19 -6.192 0.067 -5.328 1.00 0.00 C ATOM 231 O ALA A 19 -5.761 0.157 -6.478 1.00 0.00 O ATOM 232 CB ALA A 19 -8.435 1.109 -4.955 1.00 0.00 C ATOM 0 H ALA A 19 -6.269 2.546 -6.168 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.776 1.180 -3.607 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.796 0.147 -4.591 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.963 1.912 -4.442 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.616 1.183 -6.027 1.00 0.00 H new ATOM 238 N PHE A 20 -6.039 -1.021 -4.581 1.00 0.00 N ATOM 239 CA PHE A 20 -5.338 -2.198 -5.080 1.00 0.00 C ATOM 240 C PHE A 20 -5.950 -3.476 -4.515 1.00 0.00 C ATOM 241 O PHE A 20 -6.240 -3.564 -3.322 1.00 0.00 O ATOM 242 CB PHE A 20 -3.853 -2.126 -4.717 1.00 0.00 C ATOM 243 CG PHE A 20 -3.180 -0.870 -5.190 1.00 0.00 C ATOM 244 CD1 PHE A 20 -3.350 0.323 -4.505 1.00 0.00 C ATOM 245 CD2 PHE A 20 -2.378 -0.881 -6.320 1.00 0.00 C ATOM 246 CE1 PHE A 20 -2.732 1.481 -4.938 1.00 0.00 C ATOM 247 CE2 PHE A 20 -1.757 0.274 -6.757 1.00 0.00 C ATOM 248 CZ PHE A 20 -1.936 1.457 -6.065 1.00 0.00 C ATOM 0 H PHE A 20 -6.391 -1.112 -3.628 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.439 -2.217 -6.165 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.748 -2.199 -3.635 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.340 -2.987 -5.146 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.973 0.348 -3.623 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.237 -1.802 -6.865 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.872 2.404 -4.395 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.133 0.252 -7.638 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.454 2.361 -6.406 1.00 0.00 H new ATOM 258 N GLY A 21 -6.146 -4.466 -5.381 1.00 0.00 N ATOM 259 CA GLY A 21 -6.723 -5.725 -4.950 1.00 0.00 C ATOM 260 C GLY A 21 -5.778 -6.529 -4.080 1.00 0.00 C ATOM 261 O GLY A 21 -6.206 -7.415 -3.339 1.00 0.00 O ATOM 0 H GLY A 21 -5.915 -4.418 -6.373 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.642 -5.530 -4.398 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.996 -6.314 -5.825 1.00 0.00 H new ATOM 265 N LEU A 22 -4.488 -6.222 -4.170 1.00 0.00 N ATOM 266 CA LEU A 22 -3.478 -6.924 -3.385 1.00 0.00 C ATOM 267 C LEU A 22 -2.852 -5.996 -2.349 1.00 0.00 C ATOM 268 O LEU A 22 -3.056 -4.782 -2.383 1.00 0.00 O ATOM 269 CB LEU A 22 -2.393 -7.489 -4.303 1.00 0.00 C ATOM 270 CG LEU A 22 -2.623 -8.910 -4.819 1.00 0.00 C ATOM 271 CD1 LEU A 22 -1.352 -9.464 -5.443 1.00 0.00 C ATOM 272 CD2 LEU A 22 -3.106 -9.814 -3.694 1.00 0.00 C ATOM 0 H LEU A 22 -4.117 -5.492 -4.778 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.966 -7.746 -2.861 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.289 -6.825 -5.161 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.444 -7.468 -3.767 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.395 -8.876 -5.588 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.535 -10.476 -5.804 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.050 -8.830 -6.277 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.559 -9.484 -4.696 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.265 -10.821 -4.079 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.357 -9.842 -2.903 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.043 -9.427 -3.293 1.00 0.00 H new ATOM 284 N LYS A 23 -2.086 -6.574 -1.431 1.00 0.00 N ATOM 285 CA LYS A 23 -1.426 -5.800 -0.386 1.00 0.00 C ATOM 286 C LYS A 23 -0.035 -5.359 -0.833 1.00 0.00 C ATOM 287 O LYS A 23 0.459 -4.313 -0.413 1.00 0.00 O ATOM 288 CB LYS A 23 -1.323 -6.623 0.900 1.00 0.00 C ATOM 289 CG LYS A 23 -0.478 -5.965 1.977 1.00 0.00 C ATOM 290 CD LYS A 23 -1.315 -5.066 2.871 1.00 0.00 C ATOM 291 CE LYS A 23 -0.441 -4.187 3.753 1.00 0.00 C ATOM 292 NZ LYS A 23 0.089 -3.010 3.010 1.00 0.00 N ATOM 0 H LYS A 23 -1.906 -7.577 -1.389 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.026 -4.911 -0.193 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.325 -6.796 1.292 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.900 -7.599 0.664 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.005 -6.733 2.581 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.315 -5.380 1.512 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.960 -4.439 2.256 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.966 -5.677 3.496 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.019 -3.845 4.611 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.390 -4.775 4.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.047 -2.789 3.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.122 -3.227 1.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.532 -2.191 3.169 1.00 0.00 H new ATOM 306 N SER A 24 0.590 -6.164 -1.686 1.00 0.00 N ATOM 307 CA SER A 24 1.925 -5.857 -2.187 1.00 0.00 C ATOM 308 C SER A 24 1.857 -4.850 -3.331 1.00 0.00 C ATOM 309 O SER A 24 2.776 -4.054 -3.525 1.00 0.00 O ATOM 310 CB SER A 24 2.621 -7.135 -2.659 1.00 0.00 C ATOM 311 OG SER A 24 3.884 -6.846 -3.234 1.00 0.00 O ATOM 0 H SER A 24 0.194 -7.033 -2.045 1.00 0.00 H new ATOM 0 HA SER A 24 2.500 -5.417 -1.372 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.748 -7.815 -1.817 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.994 -7.646 -3.390 1.00 0.00 H new ATOM 0 HG SER A 24 4.309 -7.679 -3.526 1.00 0.00 H new ATOM 317 N GLN A 25 0.764 -4.892 -4.085 1.00 0.00 N ATOM 318 CA GLN A 25 0.576 -3.984 -5.210 1.00 0.00 C ATOM 319 C GLN A 25 0.480 -2.538 -4.733 1.00 0.00 C ATOM 320 O GLN A 25 0.876 -1.612 -5.441 1.00 0.00 O ATOM 321 CB GLN A 25 -0.683 -4.360 -5.992 1.00 0.00 C ATOM 322 CG GLN A 25 -0.476 -5.513 -6.961 1.00 0.00 C ATOM 323 CD GLN A 25 -1.381 -5.427 -8.174 1.00 0.00 C ATOM 324 OE1 GLN A 25 -1.397 -4.418 -8.880 1.00 0.00 O ATOM 325 NE2 GLN A 25 -2.142 -6.487 -8.422 1.00 0.00 N ATOM 0 H GLN A 25 -0.005 -5.545 -3.937 1.00 0.00 H new ATOM 0 HA GLN A 25 1.442 -4.074 -5.865 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.472 -4.625 -5.288 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.030 -3.488 -6.547 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.564 -5.525 -7.288 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.658 -6.455 -6.443 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.096 -7.302 -7.810 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.772 -6.486 -9.224 1.00 0.00 H new ATOM 334 N LEU A 26 -0.048 -2.353 -3.528 1.00 0.00 N ATOM 335 CA LEU A 26 -0.197 -1.019 -2.955 1.00 0.00 C ATOM 336 C LEU A 26 1.119 -0.533 -2.357 1.00 0.00 C ATOM 337 O LEU A 26 1.549 0.592 -2.612 1.00 0.00 O ATOM 338 CB LEU A 26 -1.287 -1.023 -1.882 1.00 0.00 C ATOM 339 CG LEU A 26 -1.362 0.222 -0.997 1.00 0.00 C ATOM 340 CD1 LEU A 26 -1.653 1.457 -1.837 1.00 0.00 C ATOM 341 CD2 LEU A 26 -2.422 0.047 0.081 1.00 0.00 C ATOM 0 H LEU A 26 -0.380 -3.109 -2.929 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.485 -0.337 -3.755 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.251 -1.154 -2.373 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.135 -1.891 -1.241 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.396 0.357 -0.510 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.703 2.333 -1.191 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.859 1.593 -2.572 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.606 1.331 -2.351 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.461 0.942 0.701 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.393 -0.114 -0.387 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.171 -0.813 0.701 1.00 0.00 H new ATOM 353 N ILE A 27 1.754 -1.389 -1.564 1.00 0.00 N ATOM 354 CA ILE A 27 3.023 -1.048 -0.933 1.00 0.00 C ATOM 355 C ILE A 27 4.036 -0.560 -1.964 1.00 0.00 C ATOM 356 O ILE A 27 4.713 0.447 -1.755 1.00 0.00 O ATOM 357 CB ILE A 27 3.617 -2.250 -0.176 1.00 0.00 C ATOM 358 CG1 ILE A 27 2.657 -2.715 0.921 1.00 0.00 C ATOM 359 CG2 ILE A 27 4.970 -1.887 0.417 1.00 0.00 C ATOM 360 CD1 ILE A 27 2.942 -4.113 1.422 1.00 0.00 C ATOM 0 H ILE A 27 1.411 -2.324 -1.343 1.00 0.00 H new ATOM 0 HA ILE A 27 2.817 -0.248 -0.222 1.00 0.00 H new ATOM 0 HB ILE A 27 3.759 -3.069 -0.881 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.712 -2.020 1.759 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.637 -2.676 0.540 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.377 -2.747 0.949 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.652 -1.599 -0.383 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.852 -1.054 1.110 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.223 -4.375 2.198 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.859 -4.819 0.596 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.950 -4.153 1.834 1.00 0.00 H new ATOM 372 N ILE A 28 4.132 -1.280 -3.076 1.00 0.00 N ATOM 373 CA ILE A 28 5.060 -0.918 -4.141 1.00 0.00 C ATOM 374 C ILE A 28 4.697 0.431 -4.752 1.00 0.00 C ATOM 375 O ILE A 28 5.564 1.157 -5.240 1.00 0.00 O ATOM 376 CB ILE A 28 5.083 -1.983 -5.253 1.00 0.00 C ATOM 377 CG1 ILE A 28 5.573 -3.322 -4.698 1.00 0.00 C ATOM 378 CG2 ILE A 28 5.966 -1.527 -6.405 1.00 0.00 C ATOM 379 CD1 ILE A 28 5.011 -4.522 -5.428 1.00 0.00 C ATOM 0 H ILE A 28 3.579 -2.117 -3.263 1.00 0.00 H new ATOM 0 HA ILE A 28 6.050 -0.855 -3.689 1.00 0.00 H new ATOM 0 HB ILE A 28 4.068 -2.116 -5.628 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.661 -3.352 -4.751 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.304 -3.389 -3.644 1.00 0.00 H new ATOM 0 HG21 ILE A 28 5.972 -2.290 -7.183 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.577 -0.595 -6.814 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.982 -1.369 -6.044 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.402 -5.436 -4.980 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.924 -4.517 -5.353 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.302 -4.479 -6.477 1.00 0.00 H new ATOM 391 N HIS A 29 3.410 0.762 -4.720 1.00 0.00 N ATOM 392 CA HIS A 29 2.932 2.026 -5.268 1.00 0.00 C ATOM 393 C HIS A 29 3.372 3.198 -4.396 1.00 0.00 C ATOM 394 O HIS A 29 3.982 4.150 -4.882 1.00 0.00 O ATOM 395 CB HIS A 29 1.408 2.010 -5.390 1.00 0.00 C ATOM 396 CG HIS A 29 0.791 3.375 -5.376 1.00 0.00 C ATOM 397 ND1 HIS A 29 0.064 4.008 -4.426 1.00 0.00 N flip ATOM 398 CD2 HIS A 29 0.890 4.255 -6.432 1.00 0.00 C flip ATOM 399 CE1 HIS A 29 -0.260 5.247 -4.921 1.00 0.00 C flip ATOM 400 NE2 HIS A 29 0.251 5.372 -6.133 1.00 0.00 N flip ATOM 0 H HIS A 29 2.680 0.172 -4.320 1.00 0.00 H new ATOM 0 HA HIS A 29 3.367 2.151 -6.260 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.131 1.505 -6.315 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.992 1.424 -4.570 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.409 4.062 -7.359 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.839 5.998 -4.404 1.00 0.00 H new ATOM 0 HE2 HIS A 29 0.167 6.191 -6.735 1.00 0.00 H new ATOM 408 N GLN A 30 3.058 3.121 -3.107 1.00 0.00 N ATOM 409 CA GLN A 30 3.421 4.176 -2.168 1.00 0.00 C ATOM 410 C GLN A 30 4.888 4.562 -2.323 1.00 0.00 C ATOM 411 O GLN A 30 5.305 5.639 -1.896 1.00 0.00 O ATOM 412 CB GLN A 30 3.148 3.726 -0.732 1.00 0.00 C ATOM 413 CG GLN A 30 1.669 3.601 -0.404 1.00 0.00 C ATOM 414 CD GLN A 30 1.423 2.963 0.949 1.00 0.00 C ATOM 415 OE1 GLN A 30 2.358 2.529 1.623 1.00 0.00 O ATOM 416 NE2 GLN A 30 0.160 2.903 1.355 1.00 0.00 N ATOM 0 H GLN A 30 2.553 2.339 -2.689 1.00 0.00 H new ATOM 0 HA GLN A 30 2.809 5.051 -2.389 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.631 2.764 -0.564 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.605 4.437 -0.044 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.212 4.590 -0.423 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.179 3.008 -1.176 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.584 3.275 0.764 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.066 2.485 2.257 1.00 0.00 H new ATOM 425 N ARG A 31 5.666 3.676 -2.936 1.00 0.00 N ATOM 426 CA ARG A 31 7.088 3.924 -3.145 1.00 0.00 C ATOM 427 C ARG A 31 7.302 5.158 -4.016 1.00 0.00 C ATOM 428 O ARG A 31 8.025 6.080 -3.639 1.00 0.00 O ATOM 429 CB ARG A 31 7.749 2.707 -3.795 1.00 0.00 C ATOM 430 CG ARG A 31 7.564 1.420 -3.007 1.00 0.00 C ATOM 431 CD ARG A 31 8.283 0.254 -3.667 1.00 0.00 C ATOM 432 NE ARG A 31 8.430 -0.882 -2.761 1.00 0.00 N ATOM 433 CZ ARG A 31 9.425 -1.002 -1.889 1.00 0.00 C ATOM 434 NH1 ARG A 31 10.354 -0.061 -1.805 1.00 0.00 N ATOM 435 NH2 ARG A 31 9.490 -2.066 -1.098 1.00 0.00 N ATOM 0 H ARG A 31 5.336 2.781 -3.296 1.00 0.00 H new ATOM 0 HA ARG A 31 7.547 4.103 -2.173 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.339 2.572 -4.796 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.815 2.902 -3.911 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.942 1.555 -1.994 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.501 1.193 -2.923 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.730 -0.058 -4.553 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.267 0.579 -4.004 1.00 0.00 H new ATOM 0 HE ARG A 31 7.731 -1.624 -2.800 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.306 0.758 -2.411 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.117 -0.156 -1.135 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.776 -2.792 -1.160 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.254 -2.158 -0.429 1.00 0.00 H new