USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 190 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 -20:sc= -0.921 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= -0.231 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.4 K(o=-5.3,f=-7) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.79 K(o=-5.3,f=-6!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -52:sc= 0.158 USER MOD Single : A 20 LYS NZ :NH3+ 149:sc= -0.293 (180deg=-1.34!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 142:sc= -0.207 (180deg=-1.39!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.396 K(o=-0.4,f=-4!) USER MOD Single : A 29 HIS : no HD1:sc= -0.464 X(o=-0.46,f=-0.72) USER MOD Single : A 32 GLN : amide:sc= -0.0233 X(o=-0.023,f=-0.42) USER MOD Single : A 33 GLN : amide:sc= -0.565 K(o=-0.56,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -5.346 7.154 -5.605 1.00 0.00 N ATOM 125 CA PRO A 12 -4.460 7.306 -6.762 1.00 0.00 C ATOM 126 C PRO A 12 -3.840 5.982 -7.197 1.00 0.00 C ATOM 127 O PRO A 12 -3.863 5.633 -8.377 1.00 0.00 O ATOM 128 CB PRO A 12 -3.377 8.262 -6.256 1.00 0.00 C ATOM 129 CG PRO A 12 -3.364 8.072 -4.779 1.00 0.00 C ATOM 130 CD PRO A 12 -4.783 7.764 -4.389 1.00 0.00 C ATOM 0 HA PRO A 12 -4.995 7.671 -7.639 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.407 8.028 -6.694 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.605 9.295 -6.520 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.696 7.258 -4.496 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.006 8.969 -4.273 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.827 7.082 -3.540 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.326 8.665 -4.103 1.00 0.00 H new ATOM 138 N TYR A 13 -3.289 5.249 -6.236 1.00 0.00 N ATOM 139 CA TYR A 13 -2.662 3.964 -6.520 1.00 0.00 C ATOM 140 C TYR A 13 -3.466 2.819 -5.911 1.00 0.00 C ATOM 141 O TYR A 13 -4.034 2.953 -4.828 1.00 0.00 O ATOM 142 CB TYR A 13 -1.231 3.940 -5.980 1.00 0.00 C ATOM 143 CG TYR A 13 -0.466 5.219 -6.237 1.00 0.00 C ATOM 144 CD1 TYR A 13 0.262 5.393 -7.408 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.470 6.253 -5.309 1.00 0.00 C ATOM 146 CE1 TYR A 13 0.963 6.559 -7.647 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.227 7.423 -5.540 1.00 0.00 C ATOM 148 CZ TYR A 13 0.942 7.571 -6.710 1.00 0.00 C ATOM 149 OH TYR A 13 1.638 8.735 -6.943 1.00 0.00 O ATOM 0 H TYR A 13 -3.264 5.523 -5.254 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.637 3.832 -7.602 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.260 3.753 -4.907 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.694 3.107 -6.434 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.280 4.603 -8.144 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.028 6.140 -4.391 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.524 6.678 -8.562 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.212 8.217 -4.808 1.00 0.00 H new ATOM 0 HH TYR A 13 1.518 9.345 -6.185 1.00 0.00 H new ATOM 159 N GLU A 14 -3.507 1.693 -6.616 1.00 0.00 N ATOM 160 CA GLU A 14 -4.242 0.524 -6.145 1.00 0.00 C ATOM 161 C GLU A 14 -3.566 -0.764 -6.605 1.00 0.00 C ATOM 162 O GLU A 14 -3.163 -0.889 -7.762 1.00 0.00 O ATOM 163 CB GLU A 14 -5.685 0.564 -6.651 1.00 0.00 C ATOM 164 CG GLU A 14 -6.558 -0.546 -6.087 1.00 0.00 C ATOM 165 CD GLU A 14 -7.989 -0.471 -6.583 1.00 0.00 C ATOM 166 OE1 GLU A 14 -8.211 0.096 -7.673 1.00 0.00 O ATOM 167 OE2 GLU A 14 -8.887 -0.981 -5.881 1.00 0.00 O ATOM 0 H GLU A 14 -3.041 1.565 -7.514 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.246 0.543 -5.055 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.125 1.527 -6.394 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.682 0.495 -7.739 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.133 -1.512 -6.360 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.551 -0.491 -4.998 1.00 0.00 H new ATOM 174 N CYS A 15 -3.444 -1.720 -5.690 1.00 0.00 N ATOM 175 CA CYS A 15 -2.816 -3.000 -5.999 1.00 0.00 C ATOM 176 C CYS A 15 -3.808 -3.944 -6.673 1.00 0.00 C ATOM 177 O CYS A 15 -4.762 -4.407 -6.048 1.00 0.00 O ATOM 178 CB CYS A 15 -2.268 -3.643 -4.724 1.00 0.00 C ATOM 179 SG CYS A 15 -1.226 -5.108 -5.019 1.00 0.00 S ATOM 0 H CYS A 15 -3.772 -1.633 -4.728 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.992 -2.816 -6.688 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.687 -2.901 -4.177 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.104 -3.928 -4.085 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.476 -5.587 -6.201 1.00 0.00 H new ATOM 184 N SER A 16 -3.575 -4.224 -7.951 1.00 0.00 N ATOM 185 CA SER A 16 -4.449 -5.109 -8.711 1.00 0.00 C ATOM 186 C SER A 16 -4.060 -6.569 -8.499 1.00 0.00 C ATOM 187 O SER A 16 -4.276 -7.413 -9.369 1.00 0.00 O ATOM 188 CB SER A 16 -4.388 -4.765 -10.201 1.00 0.00 C ATOM 189 OG SER A 16 -5.498 -5.307 -10.895 1.00 0.00 O ATOM 0 H SER A 16 -2.788 -3.851 -8.482 1.00 0.00 H new ATOM 0 HA SER A 16 -5.469 -4.966 -8.354 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.370 -3.682 -10.327 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.463 -5.152 -10.629 1.00 0.00 H new ATOM 0 HG SER A 16 -5.569 -6.265 -10.702 1.00 0.00 H new ATOM 195 N ILE A 17 -3.487 -6.859 -7.336 1.00 0.00 N ATOM 196 CA ILE A 17 -3.069 -8.217 -7.008 1.00 0.00 C ATOM 197 C ILE A 17 -3.890 -8.781 -5.854 1.00 0.00 C ATOM 198 O ILE A 17 -4.532 -9.824 -5.985 1.00 0.00 O ATOM 199 CB ILE A 17 -1.576 -8.272 -6.636 1.00 0.00 C ATOM 200 CG1 ILE A 17 -0.720 -7.742 -7.788 1.00 0.00 C ATOM 201 CG2 ILE A 17 -1.171 -9.694 -6.279 1.00 0.00 C ATOM 202 CD1 ILE A 17 0.714 -7.463 -7.398 1.00 0.00 C ATOM 0 H ILE A 17 -3.301 -6.172 -6.605 1.00 0.00 H new ATOM 0 HA ILE A 17 -3.235 -8.822 -7.899 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.411 -7.638 -5.765 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.732 -8.467 -8.602 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.169 -6.825 -8.171 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.113 -9.716 -6.018 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.761 -10.038 -5.430 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.348 -10.348 -7.133 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.261 -7.090 -8.264 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.737 -6.715 -6.605 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.180 -8.382 -7.043 1.00 0.00 H new ATOM 214 N CYS A 18 -3.868 -8.084 -4.723 1.00 0.00 N ATOM 215 CA CYS A 18 -4.612 -8.513 -3.545 1.00 0.00 C ATOM 216 C CYS A 18 -5.849 -7.644 -3.335 1.00 0.00 C ATOM 217 O CYS A 18 -6.926 -8.146 -3.017 1.00 0.00 O ATOM 218 CB CYS A 18 -3.719 -8.455 -2.304 1.00 0.00 C ATOM 219 SG CYS A 18 -3.029 -6.805 -1.960 1.00 0.00 S ATOM 0 H CYS A 18 -3.342 -7.219 -4.597 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.935 -9.541 -3.705 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.296 -8.783 -1.439 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.898 -9.162 -2.427 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.477 -6.332 -3.038 1.00 0.00 H new ATOM 224 N GLY A 19 -5.685 -6.337 -3.518 1.00 0.00 N ATOM 225 CA GLY A 19 -6.796 -5.420 -3.345 1.00 0.00 C ATOM 226 C GLY A 19 -6.509 -4.350 -2.310 1.00 0.00 C ATOM 227 O GLY A 19 -7.319 -4.107 -1.416 1.00 0.00 O ATOM 0 H GLY A 19 -4.803 -5.898 -3.783 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.024 -4.946 -4.300 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.683 -5.980 -3.048 1.00 0.00 H new ATOM 231 N LYS A 20 -5.351 -3.709 -2.430 1.00 0.00 N ATOM 232 CA LYS A 20 -4.957 -2.660 -1.497 1.00 0.00 C ATOM 233 C LYS A 20 -4.949 -1.297 -2.183 1.00 0.00 C ATOM 234 O LYS A 20 -5.067 -1.206 -3.405 1.00 0.00 O ATOM 235 CB LYS A 20 -3.573 -2.958 -0.916 1.00 0.00 C ATOM 236 CG LYS A 20 -3.613 -3.791 0.353 1.00 0.00 C ATOM 237 CD LYS A 20 -3.692 -2.915 1.592 1.00 0.00 C ATOM 238 CE LYS A 20 -5.134 -2.619 1.974 1.00 0.00 C ATOM 239 NZ LYS A 20 -5.936 -3.865 2.120 1.00 0.00 N ATOM 0 H LYS A 20 -4.669 -3.898 -3.164 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.686 -2.636 -0.687 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.979 -3.481 -1.665 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.066 -2.016 -0.707 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.473 -4.460 0.324 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.723 -4.418 0.406 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.189 -3.411 2.422 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.163 -1.979 1.412 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.155 -2.062 2.911 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.587 -1.982 1.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.675 -3.720 2.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.379 -4.102 1.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.315 -4.645 2.416 1.00 0.00 H new ATOM 253 N SER A 21 -4.808 -0.241 -1.389 1.00 0.00 N ATOM 254 CA SER A 21 -4.787 1.117 -1.921 1.00 0.00 C ATOM 255 C SER A 21 -3.865 2.009 -1.095 1.00 0.00 C ATOM 256 O SER A 21 -3.874 1.962 0.135 1.00 0.00 O ATOM 257 CB SER A 21 -6.200 1.703 -1.937 1.00 0.00 C ATOM 258 OG SER A 21 -6.814 1.591 -0.665 1.00 0.00 O ATOM 0 H SER A 21 -4.707 -0.299 -0.376 1.00 0.00 H new ATOM 0 HA SER A 21 -4.407 1.075 -2.942 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.159 2.751 -2.233 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.803 1.185 -2.682 1.00 0.00 H new ATOM 0 HG SER A 21 -7.715 1.974 -0.702 1.00 0.00 H new ATOM 264 N PHE A 22 -3.069 2.822 -1.782 1.00 0.00 N ATOM 265 CA PHE A 22 -2.138 3.725 -1.114 1.00 0.00 C ATOM 266 C PHE A 22 -2.200 5.121 -1.728 1.00 0.00 C ATOM 267 O PHE A 22 -2.427 5.275 -2.928 1.00 0.00 O ATOM 268 CB PHE A 22 -0.712 3.179 -1.203 1.00 0.00 C ATOM 269 CG PHE A 22 -0.590 1.746 -0.769 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.914 0.716 -1.636 1.00 0.00 C ATOM 271 CD2 PHE A 22 -0.154 1.430 0.508 1.00 0.00 C ATOM 272 CE1 PHE A 22 -0.803 -0.604 -1.240 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.040 0.112 0.910 1.00 0.00 C ATOM 274 CZ PHE A 22 -0.367 -0.906 0.035 1.00 0.00 C ATOM 0 H PHE A 22 -3.050 2.874 -2.800 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.427 3.795 -0.065 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.360 3.270 -2.231 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.057 3.794 -0.586 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.258 0.947 -2.634 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.100 2.222 1.197 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.057 -1.398 -1.927 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.304 -0.121 1.907 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.282 -1.936 0.348 1.00 0.00 H new ATOM 284 N THR A 23 -1.996 6.137 -0.895 1.00 0.00 N ATOM 285 CA THR A 23 -2.030 7.520 -1.353 1.00 0.00 C ATOM 286 C THR A 23 -0.641 7.997 -1.762 1.00 0.00 C ATOM 287 O THR A 23 -0.496 9.028 -2.420 1.00 0.00 O ATOM 288 CB THR A 23 -2.584 8.459 -0.265 1.00 0.00 C ATOM 289 OG1 THR A 23 -1.772 8.378 0.912 1.00 0.00 O ATOM 290 CG2 THR A 23 -4.022 8.100 0.078 1.00 0.00 C ATOM 0 H THR A 23 -1.805 6.027 0.101 1.00 0.00 H new ATOM 0 HA THR A 23 -2.691 7.551 -2.219 1.00 0.00 H new ATOM 0 HB THR A 23 -2.563 9.478 -0.650 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.130 8.979 1.598 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.392 8.776 0.848 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.642 8.191 -0.814 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.063 7.075 0.445 1.00 0.00 H new ATOM 298 N LYS A 24 0.379 7.242 -1.368 1.00 0.00 N ATOM 299 CA LYS A 24 1.757 7.586 -1.695 1.00 0.00 C ATOM 300 C LYS A 24 2.438 6.449 -2.449 1.00 0.00 C ATOM 301 O LYS A 24 2.638 5.362 -1.906 1.00 0.00 O ATOM 302 CB LYS A 24 2.540 7.908 -0.420 1.00 0.00 C ATOM 303 CG LYS A 24 2.174 9.247 0.197 1.00 0.00 C ATOM 304 CD LYS A 24 2.760 10.405 -0.594 1.00 0.00 C ATOM 305 CE LYS A 24 4.167 10.744 -0.125 1.00 0.00 C ATOM 306 NZ LYS A 24 5.196 9.919 -0.816 1.00 0.00 N ATOM 0 H LYS A 24 0.277 6.387 -0.821 1.00 0.00 H new ATOM 0 HA LYS A 24 1.742 8.466 -2.338 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.365 7.120 0.312 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.606 7.901 -0.647 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.089 9.345 0.238 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.537 9.287 1.224 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.780 10.150 -1.654 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.119 11.280 -0.489 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.366 11.800 -0.307 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.239 10.587 0.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.035 10.502 -1.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.463 9.118 -0.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.809 9.560 -1.712 1.00 0.00 H new ATOM 320 N LYS A 25 2.795 6.705 -3.703 1.00 0.00 N ATOM 321 CA LYS A 25 3.456 5.704 -4.531 1.00 0.00 C ATOM 322 C LYS A 25 4.480 4.917 -3.720 1.00 0.00 C ATOM 323 O LYS A 25 4.542 3.691 -3.804 1.00 0.00 O ATOM 324 CB LYS A 25 4.141 6.373 -5.725 1.00 0.00 C ATOM 325 CG LYS A 25 4.571 5.395 -6.806 1.00 0.00 C ATOM 326 CD LYS A 25 4.717 6.082 -8.153 1.00 0.00 C ATOM 327 CE LYS A 25 5.966 6.949 -8.204 1.00 0.00 C ATOM 328 NZ LYS A 25 6.410 7.200 -9.603 1.00 0.00 N ATOM 0 H LYS A 25 2.637 7.599 -4.168 1.00 0.00 H new ATOM 0 HA LYS A 25 2.697 5.011 -4.895 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.461 7.106 -6.159 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.016 6.919 -5.372 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.519 4.936 -6.526 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.838 4.592 -6.884 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.761 5.332 -8.942 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.838 6.697 -8.346 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.768 7.900 -7.710 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.769 6.462 -7.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.263 7.794 -9.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.623 6.294 -10.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.654 7.687 -10.125 1.00 0.00 H new ATOM 342 N SER A 26 5.280 5.630 -2.933 1.00 0.00 N ATOM 343 CA SER A 26 6.303 4.998 -2.108 1.00 0.00 C ATOM 344 C SER A 26 5.736 3.785 -1.376 1.00 0.00 C ATOM 345 O SER A 26 6.363 2.727 -1.330 1.00 0.00 O ATOM 346 CB SER A 26 6.866 6.000 -1.099 1.00 0.00 C ATOM 347 OG SER A 26 8.153 5.608 -0.654 1.00 0.00 O ATOM 0 H SER A 26 5.239 6.646 -2.849 1.00 0.00 H new ATOM 0 HA SER A 26 7.107 4.663 -2.763 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.921 6.988 -1.555 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.192 6.080 -0.246 1.00 0.00 H new ATOM 0 HG SER A 26 8.491 6.266 -0.011 1.00 0.00 H new ATOM 353 N GLN A 27 4.548 3.949 -0.804 1.00 0.00 N ATOM 354 CA GLN A 27 3.897 2.868 -0.073 1.00 0.00 C ATOM 355 C GLN A 27 3.677 1.657 -0.973 1.00 0.00 C ATOM 356 O GLN A 27 4.096 0.545 -0.649 1.00 0.00 O ATOM 357 CB GLN A 27 2.559 3.343 0.497 1.00 0.00 C ATOM 358 CG GLN A 27 2.693 4.486 1.490 1.00 0.00 C ATOM 359 CD GLN A 27 1.390 4.801 2.198 1.00 0.00 C ATOM 360 OE1 GLN A 27 0.325 4.327 1.801 1.00 0.00 O ATOM 361 NE2 GLN A 27 1.467 5.604 3.252 1.00 0.00 N ATOM 0 H GLN A 27 4.017 4.819 -0.832 1.00 0.00 H new ATOM 0 HA GLN A 27 4.551 2.574 0.748 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.915 3.659 -0.324 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.063 2.504 0.986 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.452 4.232 2.230 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.043 5.377 0.968 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.371 5.974 3.546 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.622 5.851 3.768 1.00 0.00 H new ATOM 370 N LEU A 28 3.018 1.879 -2.105 1.00 0.00 N ATOM 371 CA LEU A 28 2.742 0.805 -3.053 1.00 0.00 C ATOM 372 C LEU A 28 4.017 0.040 -3.395 1.00 0.00 C ATOM 373 O LEU A 28 4.079 -1.181 -3.249 1.00 0.00 O ATOM 374 CB LEU A 28 2.116 1.372 -4.328 1.00 0.00 C ATOM 375 CG LEU A 28 1.702 0.348 -5.385 1.00 0.00 C ATOM 376 CD1 LEU A 28 0.540 -0.497 -4.884 1.00 0.00 C ATOM 377 CD2 LEU A 28 1.334 1.044 -6.688 1.00 0.00 C ATOM 0 H LEU A 28 2.665 2.793 -2.389 1.00 0.00 H new ATOM 0 HA LEU A 28 2.039 0.114 -2.587 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.237 1.953 -4.050 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.826 2.065 -4.780 1.00 0.00 H new ATOM 0 HG LEU A 28 2.549 -0.311 -5.575 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.259 -1.220 -5.650 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.838 -1.025 -3.978 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.311 0.148 -4.665 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.042 0.299 -7.428 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.503 1.727 -6.513 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.193 1.604 -7.056 1.00 0.00 H new ATOM 389 N HIS A 29 5.033 0.767 -3.851 1.00 0.00 N ATOM 390 CA HIS A 29 6.308 0.157 -4.211 1.00 0.00 C ATOM 391 C HIS A 29 6.731 -0.874 -3.169 1.00 0.00 C ATOM 392 O HIS A 29 7.060 -2.012 -3.505 1.00 0.00 O ATOM 393 CB HIS A 29 7.388 1.229 -4.352 1.00 0.00 C ATOM 394 CG HIS A 29 7.365 1.933 -5.674 1.00 0.00 C ATOM 395 ND1 HIS A 29 8.507 2.246 -6.381 1.00 0.00 N ATOM 396 CD2 HIS A 29 6.328 2.382 -6.420 1.00 0.00 C ATOM 397 CE1 HIS A 29 8.174 2.859 -7.502 1.00 0.00 C ATOM 398 NE2 HIS A 29 6.858 2.954 -7.550 1.00 0.00 N ATOM 0 H HIS A 29 4.998 1.778 -3.980 1.00 0.00 H new ATOM 0 HA HIS A 29 6.183 -0.350 -5.168 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.265 1.964 -3.556 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.366 0.768 -4.212 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.280 2.305 -6.172 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.861 3.221 -8.252 1.00 0.00 H new ATOM 0 HE2 HIS A 29 6.322 3.383 -8.304 1.00 0.00 H new ATOM 406 N VAL A 30 6.720 -0.468 -1.903 1.00 0.00 N ATOM 407 CA VAL A 30 7.102 -1.356 -0.812 1.00 0.00 C ATOM 408 C VAL A 30 6.082 -2.475 -0.631 1.00 0.00 C ATOM 409 O VAL A 30 6.445 -3.632 -0.417 1.00 0.00 O ATOM 410 CB VAL A 30 7.245 -0.587 0.514 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.602 -1.537 1.647 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.288 0.513 0.382 1.00 0.00 C ATOM 0 H VAL A 30 6.451 0.471 -1.608 1.00 0.00 H new ATOM 0 HA VAL A 30 8.067 -1.788 -1.079 1.00 0.00 H new ATOM 0 HB VAL A 30 6.287 -0.123 0.749 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.699 -0.975 2.576 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.817 -2.285 1.756 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.547 -2.032 1.422 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.376 1.046 1.328 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.251 0.072 0.123 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.985 1.209 -0.400 1.00 0.00 H new ATOM 422 N HIS A 31 4.804 -2.121 -0.717 1.00 0.00 N ATOM 423 CA HIS A 31 3.729 -3.096 -0.564 1.00 0.00 C ATOM 424 C HIS A 31 3.911 -4.262 -1.531 1.00 0.00 C ATOM 425 O HIS A 31 3.677 -5.417 -1.175 1.00 0.00 O ATOM 426 CB HIS A 31 2.372 -2.431 -0.797 1.00 0.00 C ATOM 427 CG HIS A 31 1.248 -3.407 -0.963 1.00 0.00 C ATOM 428 ND1 HIS A 31 0.642 -4.045 0.099 1.00 0.00 N ATOM 429 CD2 HIS A 31 0.618 -3.852 -2.075 1.00 0.00 C ATOM 430 CE1 HIS A 31 -0.310 -4.841 -0.353 1.00 0.00 C ATOM 431 NE2 HIS A 31 -0.345 -4.742 -1.669 1.00 0.00 N ATOM 0 H HIS A 31 4.487 -1.167 -0.892 1.00 0.00 H new ATOM 0 HA HIS A 31 3.765 -3.483 0.454 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.150 -1.773 0.043 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.432 -1.804 -1.686 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.833 -3.561 -3.093 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.951 -5.466 0.251 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.984 -5.245 -2.284 1.00 0.00 H new ATOM 439 N GLN A 32 4.329 -3.951 -2.754 1.00 0.00 N ATOM 440 CA GLN A 32 4.540 -4.973 -3.772 1.00 0.00 C ATOM 441 C GLN A 32 5.474 -6.065 -3.261 1.00 0.00 C ATOM 442 O GLN A 32 5.427 -7.203 -3.727 1.00 0.00 O ATOM 443 CB GLN A 32 5.116 -4.346 -5.042 1.00 0.00 C ATOM 444 CG GLN A 32 4.164 -3.381 -5.730 1.00 0.00 C ATOM 445 CD GLN A 32 4.567 -3.084 -7.161 1.00 0.00 C ATOM 446 OE1 GLN A 32 4.915 -3.988 -7.921 1.00 0.00 O ATOM 447 NE2 GLN A 32 4.522 -1.811 -7.537 1.00 0.00 N ATOM 0 H GLN A 32 4.528 -3.000 -3.064 1.00 0.00 H new ATOM 0 HA GLN A 32 3.575 -5.424 -4.004 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.036 -3.819 -4.792 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.383 -5.139 -5.740 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.158 -3.800 -5.719 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.127 -2.449 -5.166 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.228 -1.094 -6.874 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.782 -1.551 -8.488 1.00 0.00 H new ATOM 456 N GLN A 33 6.321 -5.710 -2.300 1.00 0.00 N ATOM 457 CA GLN A 33 7.267 -6.661 -1.727 1.00 0.00 C ATOM 458 C GLN A 33 6.540 -7.869 -1.146 1.00 0.00 C ATOM 459 O GLN A 33 7.061 -8.985 -1.160 1.00 0.00 O ATOM 460 CB GLN A 33 8.106 -5.986 -0.641 1.00 0.00 C ATOM 461 CG GLN A 33 8.890 -4.782 -1.138 1.00 0.00 C ATOM 462 CD GLN A 33 9.994 -5.163 -2.104 1.00 0.00 C ATOM 463 OE1 GLN A 33 10.144 -6.331 -2.465 1.00 0.00 O ATOM 464 NE2 GLN A 33 10.775 -4.177 -2.530 1.00 0.00 N ATOM 0 H GLN A 33 6.372 -4.772 -1.902 1.00 0.00 H new ATOM 0 HA GLN A 33 7.926 -7.005 -2.524 1.00 0.00 H new ATOM 0 HB2 GLN A 33 7.450 -5.672 0.171 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.801 -6.715 -0.225 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.208 -4.086 -1.627 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.323 -4.258 -0.286 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.615 -3.223 -2.205 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.535 -4.373 -3.182 1.00 0.00 H new ATOM 473 N ILE A 34 5.334 -7.640 -0.637 1.00 0.00 N ATOM 474 CA ILE A 34 4.536 -8.710 -0.053 1.00 0.00 C ATOM 475 C ILE A 34 4.204 -9.778 -1.090 1.00 0.00 C ATOM 476 O ILE A 34 3.850 -10.905 -0.744 1.00 0.00 O ATOM 477 CB ILE A 34 3.225 -8.170 0.549 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.661 -9.160 1.571 1.00 0.00 C ATOM 479 CG2 ILE A 34 2.209 -7.900 -0.551 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.771 -8.515 2.610 1.00 0.00 C ATOM 0 H ILE A 34 4.888 -6.723 -0.617 1.00 0.00 H new ATOM 0 HA ILE A 34 5.136 -9.153 0.742 1.00 0.00 H new ATOM 0 HB ILE A 34 3.437 -7.231 1.060 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.094 -9.929 1.046 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.488 -9.661 2.074 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.288 -7.519 -0.110 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.612 -7.162 -1.245 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.999 -8.825 -1.087 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.407 -9.276 3.301 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.339 -7.766 3.162 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.924 -8.037 2.118 1.00 0.00 H new ATOM 492 N HIS A 35 4.323 -9.415 -2.363 1.00 0.00 N ATOM 493 CA HIS A 35 4.039 -10.343 -3.452 1.00 0.00 C ATOM 494 C HIS A 35 5.329 -10.805 -4.123 1.00 0.00 C ATOM 495 O HIS A 35 5.319 -11.253 -5.271 1.00 0.00 O ATOM 496 CB HIS A 35 3.120 -9.687 -4.483 1.00 0.00 C ATOM 497 CG HIS A 35 1.915 -9.033 -3.881 1.00 0.00 C ATOM 498 ND1 HIS A 35 1.005 -9.709 -3.096 1.00 0.00 N ATOM 499 CD2 HIS A 35 1.473 -7.755 -3.950 1.00 0.00 C ATOM 500 CE1 HIS A 35 0.054 -8.876 -2.710 1.00 0.00 C ATOM 501 NE2 HIS A 35 0.315 -7.684 -3.215 1.00 0.00 N ATOM 0 H HIS A 35 4.614 -8.485 -2.666 1.00 0.00 H new ATOM 0 HA HIS A 35 3.537 -11.215 -3.032 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.687 -8.942 -5.041 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.794 -10.441 -5.199 1.00 0.00 H new ATOM 0 HD1 HIS A 35 1.058 -10.698 -2.851 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.944 -6.943 -4.484 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.792 -9.127 -2.088 1.00 0.00 H new