USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=7 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 -142:sc= -1.38 USER MOD Set 1.2: A 16 CYS SG : rot 141:sc= -0.975 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1 K(o=-3.4,f=-4.4) USER MOD Single : A 9 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0347) 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+ -152:sc= -0.239 (180deg=-0.912) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.392 X(o=-0.39,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.120 -4.065 -3.940 1.00 0.00 N ATOM 82 CA LYS A 9 -9.780 -3.780 -3.441 1.00 0.00 C ATOM 83 C LYS A 9 -9.835 -3.222 -2.023 1.00 0.00 C ATOM 84 O LYS A 9 -10.084 -2.036 -1.805 1.00 0.00 O ATOM 85 CB LYS A 9 -9.071 -2.786 -4.364 1.00 0.00 C ATOM 86 CG LYS A 9 -9.037 -3.224 -5.818 1.00 0.00 C ATOM 87 CD LYS A 9 -8.761 -2.053 -6.747 1.00 0.00 C ATOM 88 CE LYS A 9 -10.033 -1.283 -7.066 1.00 0.00 C ATOM 89 NZ LYS A 9 -9.823 -0.294 -8.160 1.00 0.00 N ATOM 0 HA LYS A 9 -9.219 -4.715 -3.424 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.571 -1.820 -4.296 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.049 -2.642 -4.013 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.268 -3.985 -5.952 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.989 -3.683 -6.083 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.035 -1.384 -6.285 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.314 -2.418 -7.672 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.818 -1.982 -7.354 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.379 -0.766 -6.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.663 0.313 -8.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.992 0.293 -7.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.667 -0.797 -9.057 1.00 0.00 H new ATOM 103 N PRO A 10 -9.597 -4.095 -1.033 1.00 0.00 N ATOM 104 CA PRO A 10 -9.612 -3.712 0.382 1.00 0.00 C ATOM 105 C PRO A 10 -8.433 -2.820 0.753 1.00 0.00 C ATOM 106 O PRO A 10 -8.378 -2.273 1.855 1.00 0.00 O ATOM 107 CB PRO A 10 -9.519 -5.053 1.114 1.00 0.00 C ATOM 108 CG PRO A 10 -8.848 -5.966 0.148 1.00 0.00 C ATOM 109 CD PRO A 10 -9.294 -5.524 -1.219 1.00 0.00 C ATOM 0 HA PRO A 10 -10.499 -3.132 0.638 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.945 -4.962 2.036 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.507 -5.424 1.388 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.764 -5.906 0.243 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.127 -7.003 0.333 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.514 -5.676 -1.965 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.169 -6.080 -1.556 1.00 0.00 H new ATOM 117 N TYR A 11 -7.491 -2.676 -0.173 1.00 0.00 N ATOM 118 CA TYR A 11 -6.311 -1.851 0.059 1.00 0.00 C ATOM 119 C TYR A 11 -6.402 -0.541 -0.718 1.00 0.00 C ATOM 120 O TYR A 11 -6.597 -0.540 -1.933 1.00 0.00 O ATOM 121 CB TYR A 11 -5.046 -2.610 -0.345 1.00 0.00 C ATOM 122 CG TYR A 11 -4.934 -3.979 0.287 1.00 0.00 C ATOM 123 CD1 TYR A 11 -5.571 -5.079 -0.275 1.00 0.00 C ATOM 124 CD2 TYR A 11 -4.191 -4.173 1.445 1.00 0.00 C ATOM 125 CE1 TYR A 11 -5.472 -6.332 0.299 1.00 0.00 C ATOM 126 CE2 TYR A 11 -4.085 -5.423 2.024 1.00 0.00 C ATOM 127 CZ TYR A 11 -4.728 -6.499 1.448 1.00 0.00 C ATOM 128 OH TYR A 11 -4.626 -7.745 2.023 1.00 0.00 O ATOM 0 H TYR A 11 -7.522 -3.120 -1.091 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.263 -1.619 1.123 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.027 -2.717 -1.430 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.173 -2.019 -0.068 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.153 -4.952 -1.176 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.688 -3.333 1.900 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.975 -7.176 -0.150 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.502 -5.557 2.923 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.065 -7.690 2.825 1.00 0.00 H new ATOM 138 N GLU A 12 -6.257 0.572 -0.007 1.00 0.00 N ATOM 139 CA GLU A 12 -6.322 1.890 -0.629 1.00 0.00 C ATOM 140 C GLU A 12 -5.175 2.775 -0.150 1.00 0.00 C ATOM 141 O GLU A 12 -4.820 2.766 1.029 1.00 0.00 O ATOM 142 CB GLU A 12 -7.662 2.559 -0.317 1.00 0.00 C ATOM 143 CG GLU A 12 -8.748 2.250 -1.335 1.00 0.00 C ATOM 144 CD GLU A 12 -9.511 0.982 -1.007 1.00 0.00 C ATOM 145 OE1 GLU A 12 -9.431 0.523 0.152 1.00 0.00 O ATOM 146 OE2 GLU A 12 -10.188 0.448 -1.910 1.00 0.00 O ATOM 0 H GLU A 12 -6.094 0.588 1.000 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.231 1.760 -1.707 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.998 2.238 0.669 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.517 3.638 -0.269 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.445 3.087 -1.383 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.298 2.153 -2.323 1.00 0.00 H new ATOM 153 N CYS A 13 -4.600 3.538 -1.073 1.00 0.00 N ATOM 154 CA CYS A 13 -3.493 4.429 -0.747 1.00 0.00 C ATOM 155 C CYS A 13 -3.977 5.622 0.072 1.00 0.00 C ATOM 156 O CYS A 13 -4.876 6.353 -0.344 1.00 0.00 O ATOM 157 CB CYS A 13 -2.811 4.919 -2.027 1.00 0.00 C ATOM 158 SG CYS A 13 -1.227 5.773 -1.746 1.00 0.00 S ATOM 0 H CYS A 13 -4.882 3.557 -2.053 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.773 3.869 -0.150 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.640 4.066 -2.684 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.488 5.594 -2.551 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.117 6.767 -2.576 1.00 0.00 H new ATOM 163 N THR A 14 -3.374 5.813 1.242 1.00 0.00 N ATOM 164 CA THR A 14 -3.744 6.915 2.121 1.00 0.00 C ATOM 165 C THR A 14 -2.931 8.166 1.806 1.00 0.00 C ATOM 166 O THR A 14 -2.721 9.016 2.671 1.00 0.00 O ATOM 167 CB THR A 14 -3.540 6.545 3.602 1.00 0.00 C ATOM 168 OG1 THR A 14 -2.226 6.011 3.798 1.00 0.00 O ATOM 169 CG2 THR A 14 -4.578 5.528 4.053 1.00 0.00 C ATOM 0 H THR A 14 -2.627 5.219 1.602 1.00 0.00 H new ATOM 0 HA THR A 14 -4.801 7.117 1.946 1.00 0.00 H new ATOM 0 HB THR A 14 -3.656 7.450 4.199 1.00 0.00 H new ATOM 0 HG1 THR A 14 -2.104 5.780 4.743 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.414 5.282 5.102 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.576 5.948 3.930 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.488 4.624 3.450 1.00 0.00 H new ATOM 177 N ASP A 15 -2.478 8.273 0.562 1.00 0.00 N ATOM 178 CA ASP A 15 -1.689 9.422 0.131 1.00 0.00 C ATOM 179 C ASP A 15 -2.373 10.148 -1.023 1.00 0.00 C ATOM 180 O ASP A 15 -2.340 11.377 -1.104 1.00 0.00 O ATOM 181 CB ASP A 15 -0.288 8.977 -0.289 1.00 0.00 C ATOM 182 CG ASP A 15 0.697 9.000 0.864 1.00 0.00 C ATOM 183 OD1 ASP A 15 1.000 10.104 1.363 1.00 0.00 O ATOM 184 OD2 ASP A 15 1.163 7.915 1.267 1.00 0.00 O ATOM 0 H ASP A 15 -2.643 7.578 -0.166 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.606 10.111 0.972 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.338 7.969 -0.700 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.074 9.628 -1.085 1.00 0.00 H new ATOM 189 N CYS A 16 -2.992 9.382 -1.914 1.00 0.00 N ATOM 190 CA CYS A 16 -3.682 9.951 -3.065 1.00 0.00 C ATOM 191 C CYS A 16 -5.136 9.488 -3.111 1.00 0.00 C ATOM 192 O CYS A 16 -6.034 10.260 -3.445 1.00 0.00 O ATOM 193 CB CYS A 16 -2.969 9.558 -4.360 1.00 0.00 C ATOM 194 SG CYS A 16 -2.863 7.760 -4.634 1.00 0.00 S ATOM 0 H CYS A 16 -3.030 8.364 -1.861 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.667 11.036 -2.966 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.491 10.013 -5.202 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.961 9.973 -4.348 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.051 7.501 -5.894 1.00 0.00 H new ATOM 199 N GLY A 17 -5.359 8.222 -2.773 1.00 0.00 N ATOM 200 CA GLY A 17 -6.704 7.677 -2.782 1.00 0.00 C ATOM 201 C GLY A 17 -6.864 6.543 -3.774 1.00 0.00 C ATOM 202 O GLY A 17 -7.972 6.254 -4.226 1.00 0.00 O ATOM 0 H GLY A 17 -4.632 7.564 -2.493 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.954 7.320 -1.783 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.412 8.470 -3.024 1.00 0.00 H new ATOM 206 N LYS A 18 -5.754 5.897 -4.116 1.00 0.00 N ATOM 207 CA LYS A 18 -5.774 4.787 -5.062 1.00 0.00 C ATOM 208 C LYS A 18 -6.242 3.504 -4.384 1.00 0.00 C ATOM 209 O LYS A 18 -6.511 3.487 -3.184 1.00 0.00 O ATOM 210 CB LYS A 18 -4.383 4.580 -5.666 1.00 0.00 C ATOM 211 CG LYS A 18 -4.410 4.008 -7.073 1.00 0.00 C ATOM 212 CD LYS A 18 -3.214 4.473 -7.887 1.00 0.00 C ATOM 213 CE LYS A 18 -3.487 5.806 -8.566 1.00 0.00 C ATOM 214 NZ LYS A 18 -4.655 5.731 -9.487 1.00 0.00 N ATOM 0 H LYS A 18 -4.829 6.123 -3.752 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.476 5.033 -5.859 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.857 5.534 -5.681 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.812 3.911 -5.022 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.417 2.919 -7.024 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.331 4.310 -7.572 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.344 4.566 -7.237 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.971 3.723 -8.640 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.670 6.568 -7.809 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.604 6.117 -9.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.542 6.430 -10.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.712 4.777 -9.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.528 5.933 -8.958 1.00 0.00 H new ATOM 228 N ALA A 19 -6.335 2.430 -5.162 1.00 0.00 N ATOM 229 CA ALA A 19 -6.767 1.141 -4.636 1.00 0.00 C ATOM 230 C ALA A 19 -5.969 -0.001 -5.256 1.00 0.00 C ATOM 231 O ALA A 19 -5.399 0.143 -6.338 1.00 0.00 O ATOM 232 CB ALA A 19 -8.255 0.942 -4.883 1.00 0.00 C ATOM 0 H ALA A 19 -6.117 2.427 -6.158 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.584 1.136 -3.561 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.564 -0.025 -4.485 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.815 1.734 -4.387 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.453 0.973 -5.954 1.00 0.00 H new ATOM 238 N PHE A 20 -5.931 -1.135 -4.564 1.00 0.00 N ATOM 239 CA PHE A 20 -5.201 -2.301 -5.046 1.00 0.00 C ATOM 240 C PHE A 20 -5.760 -3.583 -4.437 1.00 0.00 C ATOM 241 O PHE A 20 -5.815 -3.731 -3.217 1.00 0.00 O ATOM 242 CB PHE A 20 -3.713 -2.171 -4.713 1.00 0.00 C ATOM 243 CG PHE A 20 -3.099 -0.890 -5.202 1.00 0.00 C ATOM 244 CD1 PHE A 20 -3.219 0.277 -4.464 1.00 0.00 C ATOM 245 CD2 PHE A 20 -2.402 -0.853 -6.399 1.00 0.00 C ATOM 246 CE1 PHE A 20 -2.655 1.457 -4.911 1.00 0.00 C ATOM 247 CE2 PHE A 20 -1.836 0.324 -6.850 1.00 0.00 C ATOM 248 CZ PHE A 20 -1.963 1.481 -6.106 1.00 0.00 C ATOM 0 H PHE A 20 -6.398 -1.271 -3.667 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.321 -2.352 -6.128 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.583 -2.238 -3.633 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.176 -3.012 -5.151 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.759 0.264 -3.529 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.300 -1.754 -6.986 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.755 2.359 -4.326 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.294 0.339 -7.784 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.522 2.402 -6.458 1.00 0.00 H new ATOM 258 N GLY A 21 -6.174 -4.509 -5.297 1.00 0.00 N ATOM 259 CA GLY A 21 -6.725 -5.766 -4.826 1.00 0.00 C ATOM 260 C GLY A 21 -5.726 -6.568 -4.014 1.00 0.00 C ATOM 261 O GLY A 21 -6.097 -7.516 -3.321 1.00 0.00 O ATOM 0 H GLY A 21 -6.137 -4.411 -6.312 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.607 -5.567 -4.218 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.053 -6.358 -5.680 1.00 0.00 H new ATOM 265 N LEU A 22 -4.456 -6.188 -4.099 1.00 0.00 N ATOM 266 CA LEU A 22 -3.400 -6.879 -3.368 1.00 0.00 C ATOM 267 C LEU A 22 -2.745 -5.951 -2.351 1.00 0.00 C ATOM 268 O LEU A 22 -2.960 -4.739 -2.371 1.00 0.00 O ATOM 269 CB LEU A 22 -2.347 -7.416 -4.339 1.00 0.00 C ATOM 270 CG LEU A 22 -2.576 -8.835 -4.861 1.00 0.00 C ATOM 271 CD1 LEU A 22 -1.324 -9.360 -5.546 1.00 0.00 C ATOM 272 CD2 LEU A 22 -2.993 -9.759 -3.727 1.00 0.00 C ATOM 0 H LEU A 22 -4.133 -5.405 -4.667 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.850 -7.715 -2.832 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.292 -6.741 -5.193 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.376 -7.385 -3.844 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.382 -8.806 -5.595 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.506 -10.371 -5.911 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.069 -8.712 -6.384 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.499 -9.374 -4.834 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.152 -10.765 -4.117 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.209 -9.783 -2.970 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.917 -9.393 -3.281 1.00 0.00 H new ATOM 284 N LYS A 23 -1.941 -6.527 -1.463 1.00 0.00 N ATOM 285 CA LYS A 23 -1.250 -5.752 -0.439 1.00 0.00 C ATOM 286 C LYS A 23 0.117 -5.294 -0.935 1.00 0.00 C ATOM 287 O LYS A 23 0.613 -4.241 -0.532 1.00 0.00 O ATOM 288 CB LYS A 23 -1.090 -6.582 0.836 1.00 0.00 C ATOM 289 CG LYS A 23 -0.197 -5.931 1.878 1.00 0.00 C ATOM 290 CD LYS A 23 -0.993 -5.043 2.819 1.00 0.00 C ATOM 291 CE LYS A 23 -0.081 -4.165 3.662 1.00 0.00 C ATOM 292 NZ LYS A 23 0.398 -4.872 4.882 1.00 0.00 N ATOM 0 H LYS A 23 -1.752 -7.529 -1.432 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.851 -4.870 -0.218 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.074 -6.757 1.271 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.679 -7.557 0.575 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.316 -6.703 2.452 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.572 -5.339 1.381 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.672 -4.415 2.242 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.609 -5.662 3.472 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.775 -3.852 3.064 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.615 -3.260 3.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.016 -4.240 5.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.417 -5.149 5.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.930 -5.722 4.605 1.00 0.00 H new ATOM 306 N SER A 24 0.722 -6.090 -1.811 1.00 0.00 N ATOM 307 CA SER A 24 2.033 -5.766 -2.360 1.00 0.00 C ATOM 308 C SER A 24 1.914 -4.742 -3.484 1.00 0.00 C ATOM 309 O SER A 24 2.810 -3.923 -3.689 1.00 0.00 O ATOM 310 CB SER A 24 2.719 -7.031 -2.878 1.00 0.00 C ATOM 311 OG SER A 24 3.895 -6.714 -3.603 1.00 0.00 O ATOM 0 H SER A 24 0.325 -6.964 -2.156 1.00 0.00 H new ATOM 0 HA SER A 24 2.637 -5.334 -1.562 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.969 -7.682 -2.040 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.032 -7.585 -3.518 1.00 0.00 H new ATOM 0 HG SER A 24 4.315 -7.540 -3.922 1.00 0.00 H new ATOM 317 N GLN A 25 0.802 -4.795 -4.210 1.00 0.00 N ATOM 318 CA GLN A 25 0.565 -3.873 -5.314 1.00 0.00 C ATOM 319 C GLN A 25 0.506 -2.432 -4.817 1.00 0.00 C ATOM 320 O GLN A 25 0.898 -1.504 -5.525 1.00 0.00 O ATOM 321 CB GLN A 25 -0.736 -4.230 -6.034 1.00 0.00 C ATOM 322 CG GLN A 25 -0.587 -5.367 -7.032 1.00 0.00 C ATOM 323 CD GLN A 25 -1.560 -5.260 -8.190 1.00 0.00 C ATOM 324 OE1 GLN A 25 -1.174 -4.932 -9.312 1.00 0.00 O ATOM 325 NE2 GLN A 25 -2.831 -5.536 -7.922 1.00 0.00 N ATOM 0 H GLN A 25 0.051 -5.467 -4.053 1.00 0.00 H new ATOM 0 HA GLN A 25 1.396 -3.963 -6.014 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.488 -4.504 -5.294 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.108 -3.347 -6.554 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.432 -5.375 -7.419 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.741 -6.317 -6.520 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.106 -5.804 -6.977 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.532 -5.480 -8.661 1.00 0.00 H new ATOM 334 N LEU A 26 0.014 -2.253 -3.596 1.00 0.00 N ATOM 335 CA LEU A 26 -0.097 -0.924 -3.004 1.00 0.00 C ATOM 336 C LEU A 26 1.250 -0.455 -2.464 1.00 0.00 C ATOM 337 O LEU A 26 1.708 0.644 -2.780 1.00 0.00 O ATOM 338 CB LEU A 26 -1.136 -0.930 -1.881 1.00 0.00 C ATOM 339 CG LEU A 26 -1.148 0.299 -0.971 1.00 0.00 C ATOM 340 CD1 LEU A 26 -1.613 1.527 -1.739 1.00 0.00 C ATOM 341 CD2 LEU A 26 -2.035 0.057 0.241 1.00 0.00 C ATOM 0 H LEU A 26 -0.314 -3.011 -2.997 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.417 -0.231 -3.782 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.124 -1.036 -2.328 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.969 -1.813 -1.264 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.131 0.478 -0.621 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.615 2.392 -1.076 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.937 1.712 -2.574 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.621 1.359 -2.119 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.031 0.942 0.877 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.053 -0.149 -0.089 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.657 -0.796 0.804 1.00 0.00 H new ATOM 353 N ILE A 27 1.880 -1.294 -1.649 1.00 0.00 N ATOM 354 CA ILE A 27 3.176 -0.967 -1.068 1.00 0.00 C ATOM 355 C ILE A 27 4.135 -0.434 -2.128 1.00 0.00 C ATOM 356 O ILE A 27 4.808 0.575 -1.919 1.00 0.00 O ATOM 357 CB ILE A 27 3.813 -2.191 -0.385 1.00 0.00 C ATOM 358 CG1 ILE A 27 2.920 -2.689 0.753 1.00 0.00 C ATOM 359 CG2 ILE A 27 5.200 -1.846 0.135 1.00 0.00 C ATOM 360 CD1 ILE A 27 3.286 -4.071 1.249 1.00 0.00 C ATOM 0 H ILE A 27 1.514 -2.206 -1.376 1.00 0.00 H new ATOM 0 HA ILE A 27 3.000 -0.195 -0.319 1.00 0.00 H new ATOM 0 HB ILE A 27 3.911 -2.989 -1.121 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.979 -1.986 1.584 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.884 -2.696 0.414 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.637 -2.722 0.615 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.833 -1.534 -0.696 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.126 -1.035 0.859 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.611 -4.359 2.055 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.199 -4.786 0.431 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.311 -4.065 1.619 1.00 0.00 H new ATOM 372 N ILE A 28 4.189 -1.118 -3.266 1.00 0.00 N ATOM 373 CA ILE A 28 5.063 -0.712 -4.359 1.00 0.00 C ATOM 374 C ILE A 28 4.651 0.646 -4.917 1.00 0.00 C ATOM 375 O ILE A 28 5.483 1.399 -5.425 1.00 0.00 O ATOM 376 CB ILE A 28 5.055 -1.746 -5.500 1.00 0.00 C ATOM 377 CG1 ILE A 28 5.571 -3.097 -4.998 1.00 0.00 C ATOM 378 CG2 ILE A 28 5.896 -1.254 -6.668 1.00 0.00 C ATOM 379 CD1 ILE A 28 5.095 -4.271 -5.825 1.00 0.00 C ATOM 0 H ILE A 28 3.638 -1.955 -3.455 1.00 0.00 H new ATOM 0 HA ILE A 28 6.070 -0.643 -3.948 1.00 0.00 H new ATOM 0 HB ILE A 28 4.029 -1.875 -5.845 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.661 -3.083 -4.996 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.252 -3.238 -3.965 1.00 0.00 H new ATOM 0 HG21 ILE A 28 5.880 -1.996 -7.466 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.489 -0.314 -7.039 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.923 -1.099 -6.337 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.499 -5.195 -5.412 1.00 0.00 H new ATOM 0 HD12 ILE A 28 4.006 -4.311 -5.807 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.436 -4.154 -6.853 1.00 0.00 H new ATOM 391 N HIS A 29 3.362 0.955 -4.817 1.00 0.00 N ATOM 392 CA HIS A 29 2.840 2.225 -5.309 1.00 0.00 C ATOM 393 C HIS A 29 3.215 3.367 -4.370 1.00 0.00 C ATOM 394 O HIS A 29 3.666 4.423 -4.812 1.00 0.00 O ATOM 395 CB HIS A 29 1.320 2.151 -5.459 1.00 0.00 C ATOM 396 CG HIS A 29 0.662 3.493 -5.557 1.00 0.00 C ATOM 397 ND1 HIS A 29 0.590 4.212 -6.732 1.00 0.00 N ATOM 398 CD2 HIS A 29 0.042 4.246 -4.619 1.00 0.00 C ATOM 399 CE1 HIS A 29 -0.044 5.350 -6.511 1.00 0.00 C ATOM 400 NE2 HIS A 29 -0.388 5.394 -5.236 1.00 0.00 N ATOM 0 H HIS A 29 2.660 0.344 -4.400 1.00 0.00 H new ATOM 0 HA HIS A 29 3.285 2.419 -6.285 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.079 1.571 -6.350 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.905 1.613 -4.607 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.090 3.991 -3.578 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.247 6.114 -7.247 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -0.891 6.157 -4.784 1.00 0.00 H new ATOM 408 N GLN A 30 3.025 3.148 -3.073 1.00 0.00 N ATOM 409 CA GLN A 30 3.342 4.160 -2.072 1.00 0.00 C ATOM 410 C GLN A 30 4.781 4.643 -2.224 1.00 0.00 C ATOM 411 O GLN A 30 5.154 5.689 -1.692 1.00 0.00 O ATOM 412 CB GLN A 30 3.125 3.602 -0.665 1.00 0.00 C ATOM 413 CG GLN A 30 1.661 3.509 -0.266 1.00 0.00 C ATOM 414 CD GLN A 30 1.475 3.244 1.215 1.00 0.00 C ATOM 415 OE1 GLN A 30 2.093 3.896 2.057 1.00 0.00 O ATOM 416 NE2 GLN A 30 0.620 2.282 1.541 1.00 0.00 N ATOM 0 H GLN A 30 2.653 2.279 -2.691 1.00 0.00 H new ATOM 0 HA GLN A 30 2.675 5.008 -2.225 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.573 2.610 -0.603 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.649 4.234 0.052 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.157 4.438 -0.531 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.183 2.713 -0.836 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.129 1.767 0.810 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.454 2.058 2.522 1.00 0.00 H new ATOM 425 N ARG A 31 5.584 3.875 -2.953 1.00 0.00 N ATOM 426 CA ARG A 31 6.982 4.224 -3.174 1.00 0.00 C ATOM 427 C ARG A 31 7.099 5.506 -3.992 1.00 0.00 C ATOM 428 O ARG A 31 7.788 6.448 -3.597 1.00 0.00 O ATOM 429 CB ARG A 31 7.709 3.082 -3.887 1.00 0.00 C ATOM 430 CG ARG A 31 7.701 1.776 -3.110 1.00 0.00 C ATOM 431 CD ARG A 31 8.717 0.791 -3.666 1.00 0.00 C ATOM 432 NE ARG A 31 10.090 1.233 -3.437 1.00 0.00 N ATOM 433 CZ ARG A 31 10.671 1.236 -2.243 1.00 0.00 C ATOM 434 NH1 ARG A 31 10.003 0.823 -1.175 1.00 0.00 N ATOM 435 NH2 ARG A 31 11.925 1.653 -2.115 1.00 0.00 N ATOM 0 H ARG A 31 5.290 3.007 -3.401 1.00 0.00 H new ATOM 0 HA ARG A 31 7.447 4.390 -2.202 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.246 2.919 -4.860 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.741 3.379 -4.071 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.921 1.974 -2.061 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.705 1.334 -3.149 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.568 -0.184 -3.202 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.551 0.664 -4.736 1.00 0.00 H new ATOM 0 HE ARG A 31 10.632 1.557 -4.238 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.040 0.502 -1.269 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.453 0.827 -0.259 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.443 1.971 -2.934 1.00 0.00 H new ATOM 0 HH22 ARG A 31 12.371 1.655 -1.198 1.00 0.00 H new