USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=9 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 174:sc= -1.39 USER MOD Set 1.2: A 18 CYS SG : rot -46:sc= 0.308 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.0275 K(o=-1.5,f=-4.4) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.409 K(o=-1.5,f=-5.2) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0897) USER MOD Single : A 20 LYS NZ :NH3+ -124:sc= 0.191 (180deg=-0.0515) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0976 K(o=-0.098,f=-2.6!) USER MOD Single : A 25 THR OG1 : rot 180:sc=-0.00432 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.618 X(o=-0.62,f=-0.36) USER MOD Single : A 30 GLN : amide:sc= -0.0949 K(o=-0.095,f=-1.9!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -10.666 -10.248 3.496 1.00 0.00 N ATOM 103 CA LYS A 11 -11.338 -9.010 3.118 1.00 0.00 C ATOM 104 C LYS A 11 -10.812 -8.490 1.785 1.00 0.00 C ATOM 105 O LYS A 11 -9.650 -8.686 1.429 1.00 0.00 O ATOM 106 CB LYS A 11 -11.145 -7.949 4.204 1.00 0.00 C ATOM 107 CG LYS A 11 -11.953 -8.213 5.463 1.00 0.00 C ATOM 108 CD LYS A 11 -13.408 -7.813 5.286 1.00 0.00 C ATOM 109 CE LYS A 11 -14.300 -8.484 6.318 1.00 0.00 C ATOM 110 NZ LYS A 11 -15.744 -8.257 6.035 1.00 0.00 N ATOM 0 HA LYS A 11 -12.402 -9.222 3.010 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.088 -7.897 4.465 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.423 -6.975 3.802 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.894 -9.271 5.719 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.521 -7.659 6.296 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.502 -6.730 5.371 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.742 -8.084 4.284 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -14.097 -9.555 6.332 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -14.060 -8.101 7.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -16.319 -8.730 6.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.944 -7.236 6.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -15.980 -8.645 5.099 1.00 0.00 H new ATOM 124 N PRO A 12 -11.685 -7.808 1.028 1.00 0.00 N ATOM 125 CA PRO A 12 -11.330 -7.244 -0.277 1.00 0.00 C ATOM 126 C PRO A 12 -10.367 -6.068 -0.157 1.00 0.00 C ATOM 127 O PRO A 12 -9.984 -5.463 -1.159 1.00 0.00 O ATOM 128 CB PRO A 12 -12.675 -6.778 -0.840 1.00 0.00 C ATOM 129 CG PRO A 12 -13.523 -6.531 0.360 1.00 0.00 C ATOM 130 CD PRO A 12 -13.087 -7.537 1.389 1.00 0.00 C ATOM 0 HA PRO A 12 -10.816 -7.969 -0.908 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.562 -5.874 -1.438 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.117 -7.535 -1.488 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.391 -5.514 0.728 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.580 -6.649 0.122 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.172 -7.140 2.401 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.694 -8.441 1.349 1.00 0.00 H new ATOM 138 N TYR A 13 -9.979 -5.750 1.073 1.00 0.00 N ATOM 139 CA TYR A 13 -9.062 -4.645 1.323 1.00 0.00 C ATOM 140 C TYR A 13 -7.800 -5.133 2.029 1.00 0.00 C ATOM 141 O TYR A 13 -7.858 -5.621 3.157 1.00 0.00 O ATOM 142 CB TYR A 13 -9.746 -3.567 2.165 1.00 0.00 C ATOM 143 CG TYR A 13 -11.187 -3.321 1.778 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.516 -2.844 0.515 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.219 -3.566 2.675 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.831 -2.617 0.158 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.537 -3.343 2.326 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.838 -2.868 1.067 1.00 0.00 C ATOM 149 OH TYR A 13 -15.149 -2.645 0.714 1.00 0.00 O ATOM 0 H TYR A 13 -10.285 -6.242 1.912 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.777 -4.219 0.361 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.705 -3.857 3.215 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.189 -2.635 2.070 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.730 -2.647 -0.200 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.987 -3.937 3.662 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.070 -2.245 -0.827 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.327 -3.540 3.035 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.734 -2.873 1.467 1.00 0.00 H new ATOM 159 N GLU A 14 -6.662 -4.996 1.356 1.00 0.00 N ATOM 160 CA GLU A 14 -5.387 -5.423 1.918 1.00 0.00 C ATOM 161 C GLU A 14 -4.263 -4.483 1.494 1.00 0.00 C ATOM 162 O GLU A 14 -4.367 -3.789 0.482 1.00 0.00 O ATOM 163 CB GLU A 14 -5.063 -6.853 1.479 1.00 0.00 C ATOM 164 CG GLU A 14 -4.194 -7.612 2.468 1.00 0.00 C ATOM 165 CD GLU A 14 -3.924 -9.039 2.031 1.00 0.00 C ATOM 166 OE1 GLU A 14 -3.951 -9.300 0.810 1.00 0.00 O ATOM 167 OE2 GLU A 14 -3.685 -9.893 2.910 1.00 0.00 O ATOM 0 H GLU A 14 -6.597 -4.593 0.421 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.471 -5.394 3.004 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.995 -7.399 1.334 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.558 -6.822 0.514 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.246 -7.088 2.590 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.682 -7.620 3.443 1.00 0.00 H new ATOM 174 N CYS A 15 -3.188 -4.464 2.276 1.00 0.00 N ATOM 175 CA CYS A 15 -2.045 -3.608 1.984 1.00 0.00 C ATOM 176 C CYS A 15 -0.939 -4.397 1.288 1.00 0.00 C ATOM 177 O CYS A 15 -0.248 -5.202 1.913 1.00 0.00 O ATOM 178 CB CYS A 15 -1.507 -2.983 3.273 1.00 0.00 C ATOM 179 SG CYS A 15 -0.242 -1.700 3.005 1.00 0.00 S ATOM 0 H CYS A 15 -3.085 -5.032 3.117 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.378 -2.815 1.315 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.338 -2.548 3.828 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.084 -3.770 3.897 1.00 0.00 H new ATOM 0 HG CYS A 15 0.057 -1.142 4.140 1.00 0.00 H new ATOM 184 N LYS A 16 -0.777 -4.160 -0.009 1.00 0.00 N ATOM 185 CA LYS A 16 0.245 -4.845 -0.791 1.00 0.00 C ATOM 186 C LYS A 16 1.641 -4.508 -0.278 1.00 0.00 C ATOM 187 O LYS A 16 2.578 -5.287 -0.445 1.00 0.00 O ATOM 188 CB LYS A 16 0.127 -4.464 -2.268 1.00 0.00 C ATOM 189 CG LYS A 16 0.578 -5.561 -3.218 1.00 0.00 C ATOM 190 CD LYS A 16 2.058 -5.445 -3.541 1.00 0.00 C ATOM 191 CE LYS A 16 2.499 -6.515 -4.527 1.00 0.00 C ATOM 192 NZ LYS A 16 1.920 -6.294 -5.881 1.00 0.00 N ATOM 0 H LYS A 16 -1.341 -3.498 -0.541 1.00 0.00 H new ATOM 0 HA LYS A 16 0.088 -5.918 -0.685 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.910 -4.209 -2.487 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.721 -3.569 -2.452 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.377 -6.535 -2.772 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.002 -5.507 -4.139 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.265 -4.459 -3.956 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.640 -5.533 -2.623 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.587 -6.521 -4.594 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.197 -7.495 -4.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.372 -6.937 -6.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.897 -6.480 -5.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.085 -5.310 -6.173 1.00 0.00 H new ATOM 206 N GLU A 17 1.770 -3.342 0.349 1.00 0.00 N ATOM 207 CA GLU A 17 3.052 -2.903 0.887 1.00 0.00 C ATOM 208 C GLU A 17 3.617 -3.936 1.858 1.00 0.00 C ATOM 209 O GLU A 17 4.716 -4.454 1.662 1.00 0.00 O ATOM 210 CB GLU A 17 2.900 -1.554 1.592 1.00 0.00 C ATOM 211 CG GLU A 17 2.115 -0.532 0.786 1.00 0.00 C ATOM 212 CD GLU A 17 2.445 0.896 1.176 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.460 1.428 0.679 1.00 0.00 O ATOM 214 OE2 GLU A 17 1.687 1.482 1.977 1.00 0.00 O ATOM 0 H GLU A 17 1.003 -2.686 0.496 1.00 0.00 H new ATOM 0 HA GLU A 17 3.747 -2.793 0.055 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.403 -1.708 2.550 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.890 -1.152 1.807 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.324 -0.673 -0.274 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.048 -0.706 0.926 1.00 0.00 H new ATOM 221 N CYS A 18 2.857 -4.229 2.908 1.00 0.00 N ATOM 222 CA CYS A 18 3.280 -5.198 3.912 1.00 0.00 C ATOM 223 C CYS A 18 2.430 -6.464 3.838 1.00 0.00 C ATOM 224 O CYS A 18 2.941 -7.575 3.971 1.00 0.00 O ATOM 225 CB CYS A 18 3.185 -4.588 5.312 1.00 0.00 C ATOM 226 SG CYS A 18 1.554 -3.878 5.704 1.00 0.00 S ATOM 0 H CYS A 18 1.945 -3.809 3.086 1.00 0.00 H new ATOM 0 HA CYS A 18 4.317 -5.465 3.709 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.422 -5.356 6.048 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.941 -3.809 5.410 1.00 0.00 H new ATOM 0 HG CYS A 18 1.144 -3.156 4.704 1.00 0.00 H new ATOM 231 N GLY A 19 1.130 -6.286 3.624 1.00 0.00 N ATOM 232 CA GLY A 19 0.230 -7.421 3.536 1.00 0.00 C ATOM 233 C GLY A 19 -0.693 -7.523 4.734 1.00 0.00 C ATOM 234 O GLY A 19 -0.632 -8.490 5.494 1.00 0.00 O ATOM 0 H GLY A 19 0.684 -5.376 3.510 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.367 -7.338 2.628 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.813 -8.338 3.452 1.00 0.00 H new ATOM 238 N LYS A 20 -1.551 -6.523 4.904 1.00 0.00 N ATOM 239 CA LYS A 20 -2.492 -6.503 6.018 1.00 0.00 C ATOM 240 C LYS A 20 -3.905 -6.194 5.531 1.00 0.00 C ATOM 241 O LYS A 20 -4.125 -5.218 4.815 1.00 0.00 O ATOM 242 CB LYS A 20 -2.062 -5.466 7.057 1.00 0.00 C ATOM 243 CG LYS A 20 -2.641 -5.714 8.440 1.00 0.00 C ATOM 244 CD LYS A 20 -1.774 -5.099 9.526 1.00 0.00 C ATOM 245 CE LYS A 20 -2.365 -5.330 10.908 1.00 0.00 C ATOM 246 NZ LYS A 20 -3.606 -4.536 11.120 1.00 0.00 N ATOM 0 H LYS A 20 -1.614 -5.715 4.284 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.493 -7.491 6.478 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.974 -5.460 7.123 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.366 -4.476 6.717 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.646 -5.296 8.495 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.733 -6.787 8.610 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.773 -5.528 9.481 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.670 -4.029 9.348 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.586 -6.390 11.036 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.629 -5.064 11.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.498 -3.943 11.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.776 -3.930 10.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.412 -5.180 11.249 1.00 0.00 H new ATOM 260 N ALA A 21 -4.858 -7.032 5.926 1.00 0.00 N ATOM 261 CA ALA A 21 -6.249 -6.846 5.533 1.00 0.00 C ATOM 262 C ALA A 21 -7.049 -6.175 6.645 1.00 0.00 C ATOM 263 O ALA A 21 -6.871 -6.483 7.824 1.00 0.00 O ATOM 264 CB ALA A 21 -6.876 -8.182 5.162 1.00 0.00 C ATOM 0 H ALA A 21 -4.692 -7.846 6.518 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.270 -6.192 4.661 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.915 -8.028 4.871 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.327 -8.623 4.330 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.836 -8.854 6.020 1.00 0.00 H new ATOM 270 N PHE A 22 -7.930 -5.257 6.263 1.00 0.00 N ATOM 271 CA PHE A 22 -8.756 -4.541 7.229 1.00 0.00 C ATOM 272 C PHE A 22 -10.238 -4.703 6.902 1.00 0.00 C ATOM 273 O PHE A 22 -10.641 -4.620 5.742 1.00 0.00 O ATOM 274 CB PHE A 22 -8.385 -3.057 7.248 1.00 0.00 C ATOM 275 CG PHE A 22 -6.949 -2.802 7.608 1.00 0.00 C ATOM 276 CD1 PHE A 22 -5.947 -2.957 6.664 1.00 0.00 C ATOM 277 CD2 PHE A 22 -6.602 -2.409 8.890 1.00 0.00 C ATOM 278 CE1 PHE A 22 -4.625 -2.723 6.992 1.00 0.00 C ATOM 279 CE2 PHE A 22 -5.282 -2.173 9.223 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.292 -2.332 8.273 1.00 0.00 C ATOM 0 H PHE A 22 -8.091 -4.991 5.292 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.571 -4.967 8.215 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.587 -2.628 6.267 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.027 -2.539 7.961 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.202 -3.264 5.660 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.372 -2.286 9.638 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.853 -2.846 6.247 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.024 -1.864 10.225 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.259 -2.151 8.532 1.00 0.00 H new ATOM 290 N SER A 23 -11.043 -4.934 7.934 1.00 0.00 N ATOM 291 CA SER A 23 -12.480 -5.112 7.757 1.00 0.00 C ATOM 292 C SER A 23 -13.100 -3.890 7.085 1.00 0.00 C ATOM 293 O SER A 23 -13.939 -4.019 6.194 1.00 0.00 O ATOM 294 CB SER A 23 -13.154 -5.363 9.107 1.00 0.00 C ATOM 295 OG SER A 23 -13.087 -6.732 9.465 1.00 0.00 O ATOM 0 H SER A 23 -10.725 -5.002 8.901 1.00 0.00 H new ATOM 0 HA SER A 23 -12.638 -5.978 7.114 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.671 -4.759 9.875 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.196 -5.047 9.061 1.00 0.00 H new ATOM 0 HG SER A 23 -13.523 -6.865 10.332 1.00 0.00 H new ATOM 301 N GLN A 24 -12.680 -2.707 7.520 1.00 0.00 N ATOM 302 CA GLN A 24 -13.194 -1.462 6.961 1.00 0.00 C ATOM 303 C GLN A 24 -12.246 -0.908 5.903 1.00 0.00 C ATOM 304 O GLN A 24 -11.107 -1.359 5.776 1.00 0.00 O ATOM 305 CB GLN A 24 -13.400 -0.428 8.070 1.00 0.00 C ATOM 306 CG GLN A 24 -14.739 -0.555 8.779 1.00 0.00 C ATOM 307 CD GLN A 24 -15.199 0.752 9.395 1.00 0.00 C ATOM 308 OE1 GLN A 24 -14.505 1.766 9.317 1.00 0.00 O ATOM 309 NE2 GLN A 24 -16.375 0.734 10.012 1.00 0.00 N ATOM 0 H GLN A 24 -11.986 -2.584 8.257 1.00 0.00 H new ATOM 0 HA GLN A 24 -14.153 -1.674 6.488 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -12.599 -0.529 8.803 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -13.318 0.572 7.643 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.490 -0.902 8.069 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -14.663 -1.313 9.559 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -16.917 -0.129 10.052 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -16.737 1.584 10.445 1.00 0.00 H new ATOM 318 N THR A 25 -12.724 0.073 5.143 1.00 0.00 N ATOM 319 CA THR A 25 -11.920 0.688 4.094 1.00 0.00 C ATOM 320 C THR A 25 -11.070 1.826 4.648 1.00 0.00 C ATOM 321 O THR A 25 -9.871 1.907 4.379 1.00 0.00 O ATOM 322 CB THR A 25 -12.803 1.230 2.955 1.00 0.00 C ATOM 323 OG1 THR A 25 -13.807 2.103 3.485 1.00 0.00 O ATOM 324 CG2 THR A 25 -13.466 0.091 2.195 1.00 0.00 C ATOM 0 H THR A 25 -13.664 0.458 5.235 1.00 0.00 H new ATOM 0 HA THR A 25 -11.267 -0.090 3.699 1.00 0.00 H new ATOM 0 HB THR A 25 -12.167 1.785 2.266 1.00 0.00 H new ATOM 0 HG1 THR A 25 -14.363 2.444 2.754 1.00 0.00 H new ATOM 0 HG21 THR A 25 -14.085 0.499 1.395 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.700 -0.556 1.767 1.00 0.00 H new ATOM 0 HG23 THR A 25 -14.089 -0.487 2.877 1.00 0.00 H new ATOM 332 N THR A 26 -11.698 2.703 5.425 1.00 0.00 N ATOM 333 CA THR A 26 -10.999 3.837 6.017 1.00 0.00 C ATOM 334 C THR A 26 -9.818 3.375 6.862 1.00 0.00 C ATOM 335 O THR A 26 -8.861 4.121 7.071 1.00 0.00 O ATOM 336 CB THR A 26 -11.943 4.683 6.892 1.00 0.00 C ATOM 337 OG1 THR A 26 -11.204 5.721 7.547 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.639 3.818 7.931 1.00 0.00 C ATOM 0 H THR A 26 -12.689 2.650 5.659 1.00 0.00 H new ATOM 0 HA THR A 26 -10.634 4.449 5.192 1.00 0.00 H new ATOM 0 HB THR A 26 -12.700 5.127 6.246 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.811 6.255 8.100 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.300 4.438 8.537 1.00 0.00 H new ATOM 0 HG22 THR A 26 -13.223 3.046 7.430 1.00 0.00 H new ATOM 0 HG23 THR A 26 -11.893 3.349 8.573 1.00 0.00 H new ATOM 346 N HIS A 27 -9.891 2.139 7.347 1.00 0.00 N ATOM 347 CA HIS A 27 -8.826 1.576 8.170 1.00 0.00 C ATOM 348 C HIS A 27 -7.564 1.348 7.343 1.00 0.00 C ATOM 349 O HIS A 27 -6.453 1.617 7.801 1.00 0.00 O ATOM 350 CB HIS A 27 -9.282 0.260 8.801 1.00 0.00 C ATOM 351 CG HIS A 27 -8.591 -0.056 10.091 1.00 0.00 C ATOM 352 ND1 HIS A 27 -9.144 -0.863 11.063 1.00 0.00 N ATOM 353 CD2 HIS A 27 -7.384 0.330 10.567 1.00 0.00 C ATOM 354 CE1 HIS A 27 -8.308 -0.958 12.081 1.00 0.00 C ATOM 355 NE2 HIS A 27 -7.232 -0.244 11.806 1.00 0.00 N ATOM 0 H HIS A 27 -10.676 1.509 7.184 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.596 2.289 8.962 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -10.357 0.303 8.975 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.106 -0.552 8.096 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.673 0.970 10.066 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.476 -1.524 12.985 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.420 -0.136 12.414 1.00 0.00 H new ATOM 363 N LEU A 28 -7.743 0.850 6.125 1.00 0.00 N ATOM 364 CA LEU A 28 -6.619 0.584 5.234 1.00 0.00 C ATOM 365 C LEU A 28 -5.943 1.883 4.809 1.00 0.00 C ATOM 366 O LEU A 28 -4.725 2.025 4.918 1.00 0.00 O ATOM 367 CB LEU A 28 -7.091 -0.186 4.000 1.00 0.00 C ATOM 368 CG LEU A 28 -6.054 -0.384 2.894 1.00 0.00 C ATOM 369 CD1 LEU A 28 -4.934 -1.296 3.370 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.709 -0.950 1.643 1.00 0.00 C ATOM 0 H LEU A 28 -8.656 0.622 5.731 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.893 -0.022 5.776 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.442 -1.167 4.321 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.949 0.337 3.577 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.625 0.587 2.647 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.205 -1.426 2.570 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.446 -0.851 4.237 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.347 -2.266 3.645 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.956 -1.084 0.867 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.166 -1.912 1.875 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.475 -0.260 1.290 1.00 0.00 H new ATOM 382 N ILE A 29 -6.741 2.829 4.326 1.00 0.00 N ATOM 383 CA ILE A 29 -6.220 4.118 3.887 1.00 0.00 C ATOM 384 C ILE A 29 -5.373 4.767 4.976 1.00 0.00 C ATOM 385 O ILE A 29 -4.291 5.287 4.706 1.00 0.00 O ATOM 386 CB ILE A 29 -7.356 5.080 3.494 1.00 0.00 C ATOM 387 CG1 ILE A 29 -8.197 4.478 2.366 1.00 0.00 C ATOM 388 CG2 ILE A 29 -6.788 6.428 3.076 1.00 0.00 C ATOM 389 CD1 ILE A 29 -9.551 5.133 2.205 1.00 0.00 C ATOM 0 H ILE A 29 -7.751 2.727 4.229 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.599 3.926 3.012 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.999 5.231 4.361 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.647 4.564 1.429 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.338 3.414 2.557 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.603 7.097 2.801 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.228 6.860 3.906 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.125 6.294 2.221 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.091 4.655 1.388 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.120 5.024 3.128 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.419 6.192 1.983 1.00 0.00 H new ATOM 401 N GLN A 30 -5.873 4.732 6.207 1.00 0.00 N ATOM 402 CA GLN A 30 -5.161 5.317 7.337 1.00 0.00 C ATOM 403 C GLN A 30 -3.886 4.535 7.641 1.00 0.00 C ATOM 404 O GLN A 30 -2.853 5.117 7.974 1.00 0.00 O ATOM 405 CB GLN A 30 -6.061 5.348 8.573 1.00 0.00 C ATOM 406 CG GLN A 30 -7.061 6.492 8.569 1.00 0.00 C ATOM 407 CD GLN A 30 -8.244 6.236 9.482 1.00 0.00 C ATOM 408 OE1 GLN A 30 -8.439 5.122 9.967 1.00 0.00 O ATOM 409 NE2 GLN A 30 -9.042 7.271 9.721 1.00 0.00 N ATOM 0 H GLN A 30 -6.768 4.305 6.447 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.885 6.338 7.071 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.602 4.404 8.642 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.438 5.424 9.464 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.560 7.409 8.879 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.420 6.653 7.552 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.842 8.177 9.298 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.854 7.159 10.328 1.00 0.00 H new ATOM 418 N HIS A 31 -3.966 3.214 7.524 1.00 0.00 N ATOM 419 CA HIS A 31 -2.819 2.352 7.786 1.00 0.00 C ATOM 420 C HIS A 31 -1.668 2.678 6.839 1.00 0.00 C ATOM 421 O HIS A 31 -0.536 2.891 7.274 1.00 0.00 O ATOM 422 CB HIS A 31 -3.214 0.882 7.640 1.00 0.00 C ATOM 423 CG HIS A 31 -2.070 -0.012 7.273 1.00 0.00 C ATOM 424 ND1 HIS A 31 -1.260 -0.620 8.209 1.00 0.00 N ATOM 425 CD2 HIS A 31 -1.603 -0.401 6.064 1.00 0.00 C ATOM 426 CE1 HIS A 31 -0.344 -1.343 7.591 1.00 0.00 C ATOM 427 NE2 HIS A 31 -0.530 -1.228 6.289 1.00 0.00 N ATOM 0 H HIS A 31 -4.813 2.717 7.249 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.487 2.531 8.809 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.648 0.536 8.578 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.990 0.797 6.879 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.354 -0.526 9.220 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.000 -0.114 5.101 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.427 -1.929 8.070 1.00 0.00 H new ATOM 435 N GLN A 32 -1.965 2.714 5.544 1.00 0.00 N ATOM 436 CA GLN A 32 -0.954 3.012 4.536 1.00 0.00 C ATOM 437 C GLN A 32 -0.010 4.108 5.020 1.00 0.00 C ATOM 438 O GLN A 32 1.156 4.155 4.627 1.00 0.00 O ATOM 439 CB GLN A 32 -1.619 3.437 3.226 1.00 0.00 C ATOM 440 CG GLN A 32 -2.592 2.406 2.676 1.00 0.00 C ATOM 441 CD GLN A 32 -2.691 2.447 1.163 1.00 0.00 C ATOM 442 OE1 GLN A 32 -2.633 3.515 0.554 1.00 0.00 O ATOM 443 NE2 GLN A 32 -2.842 1.280 0.548 1.00 0.00 N ATOM 0 H GLN A 32 -2.897 2.541 5.168 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.372 2.107 4.362 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.149 4.376 3.385 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.846 3.629 2.481 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.276 1.411 2.989 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.579 2.577 3.106 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.885 0.418 1.092 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.915 1.245 -0.469 1.00 0.00 H new ATOM 452 N ARG A 33 -0.522 4.988 5.874 1.00 0.00 N ATOM 453 CA ARG A 33 0.275 6.085 6.410 1.00 0.00 C ATOM 454 C ARG A 33 1.604 5.574 6.959 1.00 0.00 C ATOM 455 O ARG A 33 2.661 6.141 6.684 1.00 0.00 O ATOM 456 CB ARG A 33 -0.497 6.814 7.511 1.00 0.00 C ATOM 457 CG ARG A 33 -1.758 7.504 7.016 1.00 0.00 C ATOM 458 CD ARG A 33 -1.472 8.926 6.559 1.00 0.00 C ATOM 459 NE ARG A 33 -1.397 9.857 7.682 1.00 0.00 N ATOM 460 CZ ARG A 33 -1.364 11.178 7.541 1.00 0.00 C ATOM 461 NH1 ARG A 33 -1.400 11.719 6.331 1.00 0.00 N ATOM 462 NH2 ARG A 33 -1.297 11.959 8.611 1.00 0.00 N ATOM 0 H ARG A 33 -1.485 4.963 6.210 1.00 0.00 H new ATOM 0 HA ARG A 33 0.481 6.782 5.598 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.766 6.099 8.289 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.156 7.556 7.971 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.186 6.935 6.191 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.502 7.519 7.812 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.532 8.947 6.007 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.253 9.250 5.871 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.368 9.472 8.626 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.453 11.121 5.506 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.375 12.733 6.225 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.271 11.546 9.543 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.272 12.973 8.502 1.00 0.00 H new ATOM 476 N VAL A 34 1.542 4.498 7.738 1.00 0.00 N ATOM 477 CA VAL A 34 2.740 3.910 8.326 1.00 0.00 C ATOM 478 C VAL A 34 3.837 3.738 7.281 1.00 0.00 C ATOM 479 O VAL A 34 5.024 3.720 7.609 1.00 0.00 O ATOM 480 CB VAL A 34 2.437 2.542 8.966 1.00 0.00 C ATOM 481 CG1 VAL A 34 1.307 2.664 9.977 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.097 1.517 7.895 1.00 0.00 C ATOM 0 H VAL A 34 0.675 4.016 7.976 1.00 0.00 H new ATOM 0 HA VAL A 34 3.083 4.597 9.100 1.00 0.00 H new ATOM 0 HB VAL A 34 3.328 2.201 9.493 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.107 1.688 10.419 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.594 3.365 10.761 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.409 3.027 9.477 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.886 0.556 8.365 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.221 1.849 7.338 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.941 1.410 7.213 1.00 0.00 H new ATOM 492 N HIS A 35 3.432 3.613 6.021 1.00 0.00 N ATOM 493 CA HIS A 35 4.382 3.444 4.927 1.00 0.00 C ATOM 494 C HIS A 35 4.753 4.792 4.317 1.00 0.00 C ATOM 495 O HIS A 35 5.862 4.974 3.812 1.00 0.00 O ATOM 496 CB HIS A 35 3.795 2.529 3.852 1.00 0.00 C ATOM 497 CG HIS A 35 3.540 1.132 4.328 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.551 0.245 4.633 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.381 0.471 4.552 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.024 -0.902 5.023 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.708 -0.791 4.983 1.00 0.00 N ATOM 0 H HIS A 35 2.454 3.626 5.733 1.00 0.00 H new ATOM 0 HA HIS A 35 5.286 2.986 5.330 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.860 2.958 3.493 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.477 2.496 3.003 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.384 0.863 4.417 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.575 -1.781 5.323 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.043 -1.524 5.232 1.00 0.00 H new