USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 200 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 15 CYS SG : rot -148:sc= 0 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.347 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.33 K(o=-4.4,f=-4.9) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.173 K(o=-4.4,f=-6!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -2.56! X(o=-4.4!,f=-4.9) USER MOD Single : A 11 LYS NZ :NH3+ 158:sc= -0.0464 (180deg=-0.368) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0715) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0531 K(o=-0.053,f=-3.5!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc=-0.00981 X(o=-0.0098,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -10.363 -10.793 2.793 1.00 0.00 N ATOM 103 CA LYS A 11 -10.937 -9.458 2.902 1.00 0.00 C ATOM 104 C LYS A 11 -10.777 -8.688 1.595 1.00 0.00 C ATOM 105 O LYS A 11 -9.773 -8.811 0.893 1.00 0.00 O ATOM 106 CB LYS A 11 -10.273 -8.687 4.045 1.00 0.00 C ATOM 107 CG LYS A 11 -10.923 -8.924 5.397 1.00 0.00 C ATOM 108 CD LYS A 11 -10.713 -10.351 5.874 1.00 0.00 C ATOM 109 CE LYS A 11 -9.416 -10.493 6.654 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.470 -9.775 7.957 1.00 0.00 N ATOM 0 HA LYS A 11 -12.001 -9.564 3.113 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.222 -8.971 4.102 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.303 -7.621 3.819 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.508 -8.230 6.128 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.991 -8.715 5.330 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.551 -10.653 6.502 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.699 -11.024 5.017 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.212 -11.549 6.830 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.590 -10.104 6.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.764 -10.178 8.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.266 -8.766 7.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.418 -9.878 8.371 1.00 0.00 H new ATOM 124 N PRO A 12 -11.788 -7.873 1.259 1.00 0.00 N ATOM 125 CA PRO A 12 -11.781 -7.066 0.036 1.00 0.00 C ATOM 126 C PRO A 12 -10.760 -5.935 0.093 1.00 0.00 C ATOM 127 O PRO A 12 -10.518 -5.253 -0.903 1.00 0.00 O ATOM 128 CB PRO A 12 -13.202 -6.499 -0.023 1.00 0.00 C ATOM 129 CG PRO A 12 -13.666 -6.490 1.392 1.00 0.00 C ATOM 130 CD PRO A 12 -13.015 -7.676 2.049 1.00 0.00 C ATOM 0 HA PRO A 12 -11.505 -7.655 -0.839 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -13.210 -5.496 -0.449 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.848 -7.116 -0.648 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.382 -5.563 1.890 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.752 -6.561 1.447 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.791 -7.481 3.098 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.658 -8.556 2.018 1.00 0.00 H new ATOM 138 N TYR A 13 -10.163 -5.742 1.264 1.00 0.00 N ATOM 139 CA TYR A 13 -9.168 -4.693 1.451 1.00 0.00 C ATOM 140 C TYR A 13 -7.891 -5.256 2.067 1.00 0.00 C ATOM 141 O TYR A 13 -7.923 -5.872 3.132 1.00 0.00 O ATOM 142 CB TYR A 13 -9.729 -3.581 2.339 1.00 0.00 C ATOM 143 CG TYR A 13 -11.099 -3.101 1.915 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.272 -2.378 0.742 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.222 -3.373 2.688 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.522 -1.937 0.352 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.475 -2.937 2.305 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.620 -2.219 1.136 1.00 0.00 C ATOM 149 OH TYR A 13 -14.867 -1.783 0.750 1.00 0.00 O ATOM 0 H TYR A 13 -10.351 -6.298 2.098 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.925 -4.279 0.472 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.781 -3.940 3.367 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.039 -2.737 2.330 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.415 -2.157 0.124 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -12.113 -3.935 3.604 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.638 -1.374 -0.562 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.337 -3.157 2.917 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.532 -2.066 1.412 1.00 0.00 H new ATOM 159 N GLU A 14 -6.768 -5.038 1.390 1.00 0.00 N ATOM 160 CA GLU A 14 -5.480 -5.524 1.871 1.00 0.00 C ATOM 161 C GLU A 14 -4.367 -4.535 1.536 1.00 0.00 C ATOM 162 O GLU A 14 -4.417 -3.849 0.515 1.00 0.00 O ATOM 163 CB GLU A 14 -5.165 -6.890 1.259 1.00 0.00 C ATOM 164 CG GLU A 14 -4.257 -7.749 2.124 1.00 0.00 C ATOM 165 CD GLU A 14 -3.874 -9.053 1.451 1.00 0.00 C ATOM 166 OE1 GLU A 14 -3.930 -9.116 0.205 1.00 0.00 O ATOM 167 OE2 GLU A 14 -3.518 -10.009 2.170 1.00 0.00 O ATOM 0 H GLU A 14 -6.724 -4.528 0.508 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.539 -5.625 2.955 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.099 -7.425 1.084 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.695 -6.744 0.287 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.353 -7.189 2.364 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.758 -7.965 3.068 1.00 0.00 H new ATOM 174 N CYS A 15 -3.363 -4.468 2.404 1.00 0.00 N ATOM 175 CA CYS A 15 -2.237 -3.564 2.203 1.00 0.00 C ATOM 176 C CYS A 15 -1.228 -4.161 1.226 1.00 0.00 C ATOM 177 O CYS A 15 -0.763 -5.287 1.406 1.00 0.00 O ATOM 178 CB CYS A 15 -1.553 -3.263 3.538 1.00 0.00 C ATOM 179 SG CYS A 15 -0.409 -1.846 3.484 1.00 0.00 S ATOM 0 H CYS A 15 -3.306 -5.029 3.254 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.620 -2.635 1.781 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.318 -3.071 4.291 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.004 -4.148 3.860 1.00 0.00 H new ATOM 0 HG CYS A 15 0.562 -2.040 4.326 1.00 0.00 H new ATOM 184 N LYS A 16 -0.893 -3.398 0.191 1.00 0.00 N ATOM 185 CA LYS A 16 0.062 -3.849 -0.815 1.00 0.00 C ATOM 186 C LYS A 16 1.470 -3.364 -0.485 1.00 0.00 C ATOM 187 O LYS A 16 2.305 -3.202 -1.374 1.00 0.00 O ATOM 188 CB LYS A 16 -0.350 -3.346 -2.200 1.00 0.00 C ATOM 189 CG LYS A 16 -1.564 -4.059 -2.770 1.00 0.00 C ATOM 190 CD LYS A 16 -1.195 -5.415 -3.347 1.00 0.00 C ATOM 191 CE LYS A 16 -0.533 -5.280 -4.709 1.00 0.00 C ATOM 192 NZ LYS A 16 -0.383 -6.598 -5.386 1.00 0.00 N ATOM 0 H LYS A 16 -1.269 -2.464 0.027 1.00 0.00 H new ATOM 0 HA LYS A 16 0.063 -4.939 -0.816 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.561 -2.278 -2.142 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.488 -3.469 -2.886 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.312 -4.187 -1.988 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.017 -3.443 -3.547 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.521 -5.931 -2.663 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.091 -6.030 -3.436 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.126 -4.615 -5.337 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.447 -4.818 -4.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.072 -6.463 -6.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.204 -7.225 -4.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.320 -7.028 -5.521 1.00 0.00 H new ATOM 206 N GLU A 17 1.726 -3.135 0.800 1.00 0.00 N ATOM 207 CA GLU A 17 3.034 -2.670 1.246 1.00 0.00 C ATOM 208 C GLU A 17 3.647 -3.646 2.245 1.00 0.00 C ATOM 209 O GLU A 17 4.863 -3.844 2.271 1.00 0.00 O ATOM 210 CB GLU A 17 2.917 -1.282 1.879 1.00 0.00 C ATOM 211 CG GLU A 17 1.921 -0.374 1.176 1.00 0.00 C ATOM 212 CD GLU A 17 2.531 0.358 -0.003 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.468 -0.188 -0.622 1.00 0.00 O ATOM 214 OE2 GLU A 17 2.070 1.478 -0.308 1.00 0.00 O ATOM 0 H GLU A 17 1.046 -3.264 1.549 1.00 0.00 H new ATOM 0 HA GLU A 17 3.687 -2.611 0.375 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.622 -1.392 2.923 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.897 -0.805 1.873 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.074 -0.967 0.832 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.532 0.353 1.889 1.00 0.00 H new ATOM 221 N CYS A 18 2.798 -4.255 3.067 1.00 0.00 N ATOM 222 CA CYS A 18 3.254 -5.210 4.069 1.00 0.00 C ATOM 223 C CYS A 18 2.450 -6.505 3.992 1.00 0.00 C ATOM 224 O CYS A 18 3.002 -7.598 4.107 1.00 0.00 O ATOM 225 CB CYS A 18 3.137 -4.606 5.470 1.00 0.00 C ATOM 226 SG CYS A 18 1.429 -4.223 5.974 1.00 0.00 S ATOM 0 H CYS A 18 1.789 -4.103 3.058 1.00 0.00 H new ATOM 0 HA CYS A 18 4.300 -5.440 3.866 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.570 -5.300 6.190 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.730 -3.692 5.511 1.00 0.00 H new ATOM 0 HG CYS A 18 1.433 -3.718 7.172 1.00 0.00 H new ATOM 231 N GLY A 19 1.142 -6.372 3.796 1.00 0.00 N ATOM 232 CA GLY A 19 0.283 -7.538 3.706 1.00 0.00 C ATOM 233 C GLY A 19 -0.666 -7.650 4.883 1.00 0.00 C ATOM 234 O GLY A 19 -0.626 -8.626 5.632 1.00 0.00 O ATOM 0 H GLY A 19 0.662 -5.477 3.698 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.293 -7.491 2.782 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.899 -8.436 3.653 1.00 0.00 H new ATOM 238 N LYS A 20 -1.523 -6.648 5.047 1.00 0.00 N ATOM 239 CA LYS A 20 -2.487 -6.636 6.140 1.00 0.00 C ATOM 240 C LYS A 20 -3.886 -6.307 5.629 1.00 0.00 C ATOM 241 O LYS A 20 -4.083 -5.317 4.925 1.00 0.00 O ATOM 242 CB LYS A 20 -2.070 -5.620 7.206 1.00 0.00 C ATOM 243 CG LYS A 20 -2.833 -5.759 8.511 1.00 0.00 C ATOM 244 CD LYS A 20 -2.231 -4.891 9.604 1.00 0.00 C ATOM 245 CE LYS A 20 -2.596 -5.406 10.988 1.00 0.00 C ATOM 246 NZ LYS A 20 -4.071 -5.481 11.180 1.00 0.00 N ATOM 0 H LYS A 20 -1.569 -5.833 4.436 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.506 -7.631 6.584 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.004 -5.731 7.405 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.218 -4.614 6.814 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.875 -5.480 8.356 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.826 -6.802 8.828 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.146 -4.869 9.497 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.583 -3.866 9.491 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.160 -6.394 11.135 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.164 -4.751 11.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.281 -5.688 12.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.502 -4.572 10.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.461 -6.235 10.580 1.00 0.00 H new ATOM 260 N ALA A 21 -4.855 -7.143 5.989 1.00 0.00 N ATOM 261 CA ALA A 21 -6.235 -6.938 5.569 1.00 0.00 C ATOM 262 C ALA A 21 -7.050 -6.268 6.670 1.00 0.00 C ATOM 263 O ALA A 21 -6.914 -6.601 7.847 1.00 0.00 O ATOM 264 CB ALA A 21 -6.869 -8.263 5.173 1.00 0.00 C ATOM 0 H ALA A 21 -4.709 -7.968 6.570 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.230 -6.277 4.702 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.900 -8.094 4.862 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.308 -8.703 4.348 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.854 -8.943 6.025 1.00 0.00 H new ATOM 270 N PHE A 22 -7.897 -5.321 6.280 1.00 0.00 N ATOM 271 CA PHE A 22 -8.733 -4.603 7.235 1.00 0.00 C ATOM 272 C PHE A 22 -10.213 -4.785 6.907 1.00 0.00 C ATOM 273 O PHE A 22 -10.592 -4.895 5.742 1.00 0.00 O ATOM 274 CB PHE A 22 -8.379 -3.114 7.236 1.00 0.00 C ATOM 275 CG PHE A 22 -6.913 -2.847 7.423 1.00 0.00 C ATOM 276 CD1 PHE A 22 -5.998 -3.222 6.454 1.00 0.00 C ATOM 277 CD2 PHE A 22 -6.451 -2.220 8.570 1.00 0.00 C ATOM 278 CE1 PHE A 22 -4.648 -2.977 6.623 1.00 0.00 C ATOM 279 CE2 PHE A 22 -5.103 -1.973 8.744 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.200 -2.353 7.770 1.00 0.00 C ATOM 0 H PHE A 22 -8.023 -5.033 5.310 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.545 -5.015 8.226 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.704 -2.671 6.295 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.935 -2.617 8.031 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.343 -3.712 5.555 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.152 -1.922 9.335 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.945 -3.273 5.859 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.755 -1.483 9.641 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.146 -2.162 7.906 1.00 0.00 H new ATOM 290 N SER A 23 -11.043 -4.816 7.945 1.00 0.00 N ATOM 291 CA SER A 23 -12.480 -4.989 7.769 1.00 0.00 C ATOM 292 C SER A 23 -13.074 -3.830 6.975 1.00 0.00 C ATOM 293 O SER A 23 -13.933 -4.028 6.117 1.00 0.00 O ATOM 294 CB SER A 23 -13.172 -5.099 9.129 1.00 0.00 C ATOM 295 OG SER A 23 -14.556 -5.361 8.977 1.00 0.00 O ATOM 0 H SER A 23 -10.745 -4.724 8.916 1.00 0.00 H new ATOM 0 HA SER A 23 -12.644 -5.910 7.210 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.710 -5.895 9.712 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.033 -4.173 9.687 1.00 0.00 H new ATOM 0 HG SER A 23 -14.975 -5.428 9.860 1.00 0.00 H new ATOM 301 N GLN A 24 -12.609 -2.620 7.270 1.00 0.00 N ATOM 302 CA GLN A 24 -13.094 -1.428 6.585 1.00 0.00 C ATOM 303 C GLN A 24 -12.033 -0.872 5.641 1.00 0.00 C ATOM 304 O GLN A 24 -10.835 -1.040 5.869 1.00 0.00 O ATOM 305 CB GLN A 24 -13.500 -0.359 7.601 1.00 0.00 C ATOM 306 CG GLN A 24 -14.886 -0.573 8.189 1.00 0.00 C ATOM 307 CD GLN A 24 -15.438 0.674 8.851 1.00 0.00 C ATOM 308 OE1 GLN A 24 -15.120 1.795 8.452 1.00 0.00 O ATOM 309 NE2 GLN A 24 -16.269 0.486 9.869 1.00 0.00 N ATOM 0 H GLN A 24 -11.898 -2.440 7.978 1.00 0.00 H new ATOM 0 HA GLN A 24 -13.967 -1.709 5.996 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -12.770 -0.343 8.410 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -13.465 0.619 7.121 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.566 -0.892 7.399 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -14.846 -1.380 8.920 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -16.505 -0.461 10.166 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -16.671 1.288 10.354 1.00 0.00 H new ATOM 318 N THR A 25 -12.481 -0.209 4.579 1.00 0.00 N ATOM 319 CA THR A 25 -11.570 0.370 3.600 1.00 0.00 C ATOM 320 C THR A 25 -10.837 1.576 4.176 1.00 0.00 C ATOM 321 O THR A 25 -9.645 1.766 3.932 1.00 0.00 O ATOM 322 CB THR A 25 -12.317 0.800 2.323 1.00 0.00 C ATOM 323 OG1 THR A 25 -11.410 1.432 1.414 1.00 0.00 O ATOM 324 CG2 THR A 25 -13.455 1.753 2.657 1.00 0.00 C ATOM 0 H THR A 25 -13.469 -0.060 4.375 1.00 0.00 H new ATOM 0 HA THR A 25 -10.846 -0.404 3.346 1.00 0.00 H new ATOM 0 HB THR A 25 -12.736 -0.091 1.856 1.00 0.00 H new ATOM 0 HG1 THR A 25 -11.892 1.701 0.604 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.968 2.043 1.740 1.00 0.00 H new ATOM 0 HG22 THR A 25 -14.159 1.258 3.326 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.054 2.641 3.145 1.00 0.00 H new ATOM 332 N THR A 26 -11.556 2.388 4.944 1.00 0.00 N ATOM 333 CA THR A 26 -10.974 3.576 5.556 1.00 0.00 C ATOM 334 C THR A 26 -9.835 3.207 6.499 1.00 0.00 C ATOM 335 O THR A 26 -8.879 3.966 6.661 1.00 0.00 O ATOM 336 CB THR A 26 -12.031 4.382 6.335 1.00 0.00 C ATOM 337 OG1 THR A 26 -11.400 5.445 7.058 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.791 3.486 7.301 1.00 0.00 C ATOM 0 H THR A 26 -12.543 2.245 5.157 1.00 0.00 H new ATOM 0 HA THR A 26 -10.585 4.191 4.745 1.00 0.00 H new ATOM 0 HB THR A 26 -12.739 4.800 5.619 1.00 0.00 H new ATOM 0 HG1 THR A 26 -12.078 5.954 7.550 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.532 4.077 7.840 1.00 0.00 H new ATOM 0 HG22 THR A 26 -13.293 2.695 6.745 1.00 0.00 H new ATOM 0 HG23 THR A 26 -12.093 3.043 8.012 1.00 0.00 H new ATOM 346 N HIS A 27 -9.943 2.036 7.119 1.00 0.00 N ATOM 347 CA HIS A 27 -8.920 1.566 8.047 1.00 0.00 C ATOM 348 C HIS A 27 -7.604 1.309 7.319 1.00 0.00 C ATOM 349 O HIS A 27 -6.529 1.645 7.819 1.00 0.00 O ATOM 350 CB HIS A 27 -9.386 0.290 8.748 1.00 0.00 C ATOM 351 CG HIS A 27 -8.781 0.098 10.105 1.00 0.00 C ATOM 352 ND1 HIS A 27 -9.346 -0.704 11.074 1.00 0.00 N ATOM 353 CD2 HIS A 27 -7.652 0.607 10.652 1.00 0.00 C ATOM 354 CE1 HIS A 27 -8.593 -0.677 12.159 1.00 0.00 C ATOM 355 NE2 HIS A 27 -7.558 0.111 11.928 1.00 0.00 N ATOM 0 H HIS A 27 -10.727 1.396 6.996 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.756 2.343 8.794 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -10.472 0.313 8.843 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.139 -0.569 8.124 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.955 1.279 10.173 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.790 -1.209 13.078 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.810 0.317 12.591 1.00 0.00 H new ATOM 363 N LEU A 28 -7.694 0.710 6.136 1.00 0.00 N ATOM 364 CA LEU A 28 -6.511 0.407 5.340 1.00 0.00 C ATOM 365 C LEU A 28 -5.866 1.685 4.814 1.00 0.00 C ATOM 366 O LEU A 28 -4.655 1.737 4.597 1.00 0.00 O ATOM 367 CB LEU A 28 -6.879 -0.510 4.172 1.00 0.00 C ATOM 368 CG LEU A 28 -5.777 -0.761 3.142 1.00 0.00 C ATOM 369 CD1 LEU A 28 -4.593 -1.464 3.788 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.313 -1.577 1.975 1.00 0.00 C ATOM 0 H LEU A 28 -8.575 0.425 5.708 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.793 -0.103 5.982 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.196 -1.471 4.577 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.739 -0.082 3.657 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.437 0.202 2.760 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.819 -1.634 3.040 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.193 -0.842 4.589 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.917 -2.420 4.199 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.515 -1.746 1.252 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.681 -2.536 2.340 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.128 -1.035 1.496 1.00 0.00 H new ATOM 382 N ILE A 29 -6.682 2.714 4.614 1.00 0.00 N ATOM 383 CA ILE A 29 -6.190 3.993 4.117 1.00 0.00 C ATOM 384 C ILE A 29 -5.351 4.707 5.172 1.00 0.00 C ATOM 385 O ILE A 29 -4.308 5.282 4.863 1.00 0.00 O ATOM 386 CB ILE A 29 -7.348 4.914 3.690 1.00 0.00 C ATOM 387 CG1 ILE A 29 -8.060 4.340 2.463 1.00 0.00 C ATOM 388 CG2 ILE A 29 -6.832 6.316 3.402 1.00 0.00 C ATOM 389 CD1 ILE A 29 -8.958 5.337 1.764 1.00 0.00 C ATOM 0 H ILE A 29 -7.687 2.687 4.788 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.569 3.776 3.248 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.066 4.973 4.508 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.313 3.978 1.756 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.655 3.479 2.768 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.663 6.955 3.101 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.367 6.724 4.299 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.097 6.275 2.599 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.430 4.861 0.904 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.727 5.681 2.455 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.365 6.188 1.428 1.00 0.00 H new ATOM 401 N GLN A 30 -5.813 4.662 6.417 1.00 0.00 N ATOM 402 CA GLN A 30 -5.104 5.303 7.518 1.00 0.00 C ATOM 403 C GLN A 30 -3.826 4.543 7.858 1.00 0.00 C ATOM 404 O GLN A 30 -2.817 5.141 8.235 1.00 0.00 O ATOM 405 CB GLN A 30 -6.004 5.390 8.751 1.00 0.00 C ATOM 406 CG GLN A 30 -7.039 6.500 8.673 1.00 0.00 C ATOM 407 CD GLN A 30 -7.758 6.722 9.989 1.00 0.00 C ATOM 408 OE1 GLN A 30 -7.170 7.202 10.958 1.00 0.00 O ATOM 409 NE2 GLN A 30 -9.039 6.372 10.030 1.00 0.00 N ATOM 0 H GLN A 30 -6.675 4.189 6.689 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.833 6.311 7.204 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.515 4.437 8.885 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.383 5.545 9.633 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.551 7.426 8.370 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.769 6.257 7.901 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -9.487 5.978 9.203 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.575 6.498 10.889 1.00 0.00 H new ATOM 418 N HIS A 31 -3.876 3.222 7.724 1.00 0.00 N ATOM 419 CA HIS A 31 -2.721 2.380 8.017 1.00 0.00 C ATOM 420 C HIS A 31 -1.610 2.606 6.996 1.00 0.00 C ATOM 421 O HIS A 31 -0.436 2.374 7.283 1.00 0.00 O ATOM 422 CB HIS A 31 -3.128 0.906 8.026 1.00 0.00 C ATOM 423 CG HIS A 31 -1.986 -0.032 7.785 1.00 0.00 C ATOM 424 ND1 HIS A 31 -1.166 -0.495 8.793 1.00 0.00 N ATOM 425 CD2 HIS A 31 -1.529 -0.596 6.643 1.00 0.00 C ATOM 426 CE1 HIS A 31 -0.254 -1.301 8.281 1.00 0.00 C ATOM 427 NE2 HIS A 31 -0.453 -1.380 6.977 1.00 0.00 N ATOM 0 H HIS A 31 -4.703 2.711 7.415 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.345 2.652 9.003 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.585 0.670 8.987 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.889 0.743 7.263 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.936 -0.455 5.652 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.522 -1.809 8.834 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.103 -1.934 6.325 1.00 0.00 H new ATOM 435 N GLN A 32 -1.989 3.060 5.806 1.00 0.00 N ATOM 436 CA GLN A 32 -1.024 3.316 4.744 1.00 0.00 C ATOM 437 C GLN A 32 -0.035 4.401 5.157 1.00 0.00 C ATOM 438 O GLN A 32 1.030 4.545 4.556 1.00 0.00 O ATOM 439 CB GLN A 32 -1.746 3.730 3.460 1.00 0.00 C ATOM 440 CG GLN A 32 -2.394 2.567 2.725 1.00 0.00 C ATOM 441 CD GLN A 32 -1.459 1.911 1.730 1.00 0.00 C ATOM 442 OE1 GLN A 32 -0.414 2.464 1.383 1.00 0.00 O ATOM 443 NE2 GLN A 32 -1.828 0.724 1.263 1.00 0.00 N ATOM 0 H GLN A 32 -2.957 3.258 5.553 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.470 2.395 4.561 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.512 4.466 3.705 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.035 4.219 2.794 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.726 1.824 3.450 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.283 2.922 2.203 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.702 0.302 1.577 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.238 0.235 0.590 1.00 0.00 H new ATOM 452 N ARG A 33 -0.394 5.162 6.186 1.00 0.00 N ATOM 453 CA ARG A 33 0.462 6.234 6.678 1.00 0.00 C ATOM 454 C ARG A 33 1.804 5.685 7.154 1.00 0.00 C ATOM 455 O ARG A 33 2.818 6.381 7.122 1.00 0.00 O ATOM 456 CB ARG A 33 -0.228 6.983 7.820 1.00 0.00 C ATOM 457 CG ARG A 33 -1.351 7.897 7.358 1.00 0.00 C ATOM 458 CD ARG A 33 -1.921 8.706 8.513 1.00 0.00 C ATOM 459 NE ARG A 33 -3.094 9.479 8.112 1.00 0.00 N ATOM 460 CZ ARG A 33 -3.506 10.571 8.747 1.00 0.00 C ATOM 461 NH1 ARG A 33 -2.844 11.016 9.806 1.00 0.00 N ATOM 462 NH2 ARG A 33 -4.582 11.221 8.322 1.00 0.00 N ATOM 0 H ARG A 33 -1.272 5.056 6.695 1.00 0.00 H new ATOM 0 HA ARG A 33 0.643 6.926 5.855 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.629 6.258 8.529 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.514 7.575 8.355 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.978 8.573 6.588 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.143 7.301 6.904 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.190 8.034 9.328 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.155 9.381 8.896 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.625 9.163 7.301 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.016 10.520 10.135 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.163 11.855 10.291 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.094 10.882 7.507 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.897 12.059 8.810 1.00 0.00 H new ATOM 476 N VAL A 34 1.801 4.431 7.595 1.00 0.00 N ATOM 477 CA VAL A 34 3.017 3.787 8.077 1.00 0.00 C ATOM 478 C VAL A 34 3.949 3.439 6.922 1.00 0.00 C ATOM 479 O VAL A 34 5.100 3.054 7.132 1.00 0.00 O ATOM 480 CB VAL A 34 2.698 2.505 8.869 1.00 0.00 C ATOM 481 CG1 VAL A 34 1.874 2.833 10.105 1.00 0.00 C ATOM 482 CG2 VAL A 34 1.974 1.500 7.986 1.00 0.00 C ATOM 0 H VAL A 34 0.970 3.841 7.628 1.00 0.00 H new ATOM 0 HA VAL A 34 3.512 4.499 8.738 1.00 0.00 H new ATOM 0 HB VAL A 34 3.636 2.057 9.196 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.658 1.915 10.652 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.434 3.514 10.745 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.939 3.305 9.804 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.756 0.600 8.562 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.041 1.936 7.628 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.605 1.243 7.135 1.00 0.00 H new ATOM 492 N HIS A 35 3.444 3.576 5.699 1.00 0.00 N ATOM 493 CA HIS A 35 4.232 3.277 4.509 1.00 0.00 C ATOM 494 C HIS A 35 4.455 4.534 3.674 1.00 0.00 C ATOM 495 O HIS A 35 4.690 4.458 2.468 1.00 0.00 O ATOM 496 CB HIS A 35 3.536 2.208 3.666 1.00 0.00 C ATOM 497 CG HIS A 35 3.345 0.908 4.386 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.388 0.187 4.928 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.222 0.201 4.654 1.00 0.00 C ATOM 500 CE1 HIS A 35 3.916 -0.908 5.496 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.604 -0.923 5.344 1.00 0.00 N ATOM 0 H HIS A 35 2.493 3.892 5.507 1.00 0.00 H new ATOM 0 HA HIS A 35 5.202 2.900 4.832 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.564 2.584 3.348 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.121 2.031 2.763 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.214 0.471 4.377 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.503 -1.662 5.999 1.00 0.00 H new ATOM 0 HE2 HIS A 35 1.976 -1.652 5.684 1.00 0.00 H new