USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, 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 -150:sc= -0.782 USER MOD Set 1.2: A 16 CYS SG : rot -134:sc= -0.687 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -3.12 K(o=-4.7,f=-13!) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.16 K(o=-4.7,f=-5.5) USER MOD Set 2.1: A 11 HIS : no HD1:sc= -5.71! C(o=-14!,f=-15!) USER MOD Set 2.2: A 23 HIS : no HE2:sc= -8.26! C(o=-14!,f=-24!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -2.23 K(o=-2.2,f=-4!) USER MOD Single : A 30 GLN : amide:sc= -0.0334 K(o=-0.033,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 122 N HIS A 11 -0.710 -6.403 -5.053 1.00 0.00 N ATOM 123 CA HIS A 11 -0.894 -4.956 -5.068 1.00 0.00 C ATOM 124 C HIS A 11 -0.015 -4.285 -4.017 1.00 0.00 C ATOM 125 O HIS A 11 0.030 -4.718 -2.866 1.00 0.00 O ATOM 126 CB HIS A 11 -2.361 -4.604 -4.824 1.00 0.00 C ATOM 127 CG HIS A 11 -3.226 -4.762 -6.037 1.00 0.00 C ATOM 128 ND1 HIS A 11 -3.151 -3.921 -7.128 1.00 0.00 N ATOM 129 CD2 HIS A 11 -4.186 -5.670 -6.328 1.00 0.00 C ATOM 130 CE1 HIS A 11 -4.029 -4.305 -8.037 1.00 0.00 C ATOM 131 NE2 HIS A 11 -4.670 -5.365 -7.576 1.00 0.00 N ATOM 0 HA HIS A 11 -0.599 -4.588 -6.051 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.750 -5.237 -4.026 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.425 -3.574 -4.474 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.511 -6.483 -5.696 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.195 -3.833 -8.994 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.405 -5.874 -8.068 1.00 0.00 H new ATOM 139 N GLU A 12 0.681 -3.228 -4.421 1.00 0.00 N ATOM 140 CA GLU A 12 1.559 -2.499 -3.513 1.00 0.00 C ATOM 141 C GLU A 12 1.302 -0.997 -3.596 1.00 0.00 C ATOM 142 O GLU A 12 0.617 -0.522 -4.501 1.00 0.00 O ATOM 143 CB GLU A 12 3.025 -2.796 -3.837 1.00 0.00 C ATOM 144 CG GLU A 12 3.545 -2.040 -5.048 1.00 0.00 C ATOM 145 CD GLU A 12 4.928 -2.497 -5.471 1.00 0.00 C ATOM 146 OE1 GLU A 12 5.211 -3.709 -5.364 1.00 0.00 O ATOM 147 OE2 GLU A 12 5.726 -1.643 -5.909 1.00 0.00 O ATOM 0 H GLU A 12 0.654 -2.857 -5.371 1.00 0.00 H new ATOM 0 HA GLU A 12 1.345 -2.831 -2.497 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.638 -2.545 -2.971 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.141 -3.866 -4.010 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.853 -2.172 -5.879 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.572 -0.974 -4.822 1.00 0.00 H new ATOM 154 N CYS A 13 1.858 -0.255 -2.644 1.00 0.00 N ATOM 155 CA CYS A 13 1.690 1.193 -2.607 1.00 0.00 C ATOM 156 C CYS A 13 2.624 1.875 -3.601 1.00 0.00 C ATOM 157 O CYS A 13 3.443 1.221 -4.248 1.00 0.00 O ATOM 158 CB CYS A 13 1.955 1.722 -1.196 1.00 0.00 C ATOM 159 SG CYS A 13 1.092 3.280 -0.811 1.00 0.00 S ATOM 0 H CYS A 13 2.429 -0.633 -1.888 1.00 0.00 H new ATOM 0 HA CYS A 13 0.662 1.421 -2.887 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.654 0.964 -0.473 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.027 1.873 -1.072 1.00 0.00 H new ATOM 0 HG CYS A 13 1.792 3.964 0.045 1.00 0.00 H new ATOM 164 N SER A 14 2.495 3.192 -3.718 1.00 0.00 N ATOM 165 CA SER A 14 3.326 3.963 -4.637 1.00 0.00 C ATOM 166 C SER A 14 4.287 4.868 -3.871 1.00 0.00 C ATOM 167 O SER A 14 5.372 5.187 -4.355 1.00 0.00 O ATOM 168 CB SER A 14 2.449 4.803 -5.568 1.00 0.00 C ATOM 169 OG SER A 14 3.087 5.015 -6.815 1.00 0.00 O ATOM 0 H SER A 14 1.824 3.748 -3.189 1.00 0.00 H new ATOM 0 HA SER A 14 3.911 3.263 -5.234 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.494 4.301 -5.725 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.231 5.763 -5.100 1.00 0.00 H new ATOM 0 HG SER A 14 2.506 5.553 -7.392 1.00 0.00 H new ATOM 175 N GLU A 15 3.878 5.277 -2.674 1.00 0.00 N ATOM 176 CA GLU A 15 4.702 6.146 -1.842 1.00 0.00 C ATOM 177 C GLU A 15 5.652 5.326 -0.974 1.00 0.00 C ATOM 178 O GLU A 15 6.850 5.606 -0.909 1.00 0.00 O ATOM 179 CB GLU A 15 3.819 7.029 -0.958 1.00 0.00 C ATOM 180 CG GLU A 15 3.328 8.288 -1.652 1.00 0.00 C ATOM 181 CD GLU A 15 4.423 9.322 -1.829 1.00 0.00 C ATOM 182 OE1 GLU A 15 5.425 9.014 -2.508 1.00 0.00 O ATOM 183 OE2 GLU A 15 4.278 10.438 -1.288 1.00 0.00 O ATOM 0 H GLU A 15 2.982 5.021 -2.259 1.00 0.00 H new ATOM 0 HA GLU A 15 5.295 6.781 -2.500 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.958 6.449 -0.624 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.379 7.311 -0.066 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.921 8.025 -2.628 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.513 8.723 -1.073 1.00 0.00 H new ATOM 190 N CYS A 16 5.110 4.312 -0.308 1.00 0.00 N ATOM 191 CA CYS A 16 5.907 3.451 0.558 1.00 0.00 C ATOM 192 C CYS A 16 6.280 2.157 -0.158 1.00 0.00 C ATOM 193 O CYS A 16 7.218 1.465 0.238 1.00 0.00 O ATOM 194 CB CYS A 16 5.139 3.133 1.842 1.00 0.00 C ATOM 195 SG CYS A 16 3.636 2.138 1.583 1.00 0.00 S ATOM 0 H CYS A 16 4.121 4.066 -0.351 1.00 0.00 H new ATOM 0 HA CYS A 16 6.824 3.982 0.813 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.800 2.601 2.526 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.863 4.068 2.329 1.00 0.00 H new ATOM 0 HG CYS A 16 2.651 2.658 2.253 1.00 0.00 H new ATOM 200 N ARG A 17 5.540 1.836 -1.215 1.00 0.00 N ATOM 201 CA ARG A 17 5.793 0.625 -1.985 1.00 0.00 C ATOM 202 C ARG A 17 5.632 -0.618 -1.114 1.00 0.00 C ATOM 203 O ARG A 17 6.449 -1.536 -1.166 1.00 0.00 O ATOM 204 CB ARG A 17 7.199 0.661 -2.586 1.00 0.00 C ATOM 205 CG ARG A 17 7.431 1.834 -3.524 1.00 0.00 C ATOM 206 CD ARG A 17 6.779 1.602 -4.878 1.00 0.00 C ATOM 207 NE ARG A 17 7.641 0.840 -5.777 1.00 0.00 N ATOM 208 CZ ARG A 17 8.612 1.386 -6.502 1.00 0.00 C ATOM 209 NH1 ARG A 17 8.842 2.689 -6.433 1.00 0.00 N ATOM 210 NH2 ARG A 17 9.355 0.626 -7.297 1.00 0.00 N ATOM 0 H ARG A 17 4.761 2.398 -1.557 1.00 0.00 H new ATOM 0 HA ARG A 17 5.062 0.579 -2.792 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.929 0.703 -1.778 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.377 -0.268 -3.128 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.030 2.744 -3.077 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.502 1.989 -3.656 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.838 1.070 -4.741 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.539 2.562 -5.334 1.00 0.00 H new ATOM 0 HE ARG A 17 7.490 -0.166 -5.853 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.273 3.276 -5.822 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.588 3.105 -6.990 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.181 -0.378 -7.352 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.100 1.046 -7.853 1.00 0.00 H new ATOM 224 N LYS A 18 4.572 -0.638 -0.312 1.00 0.00 N ATOM 225 CA LYS A 18 4.302 -1.767 0.571 1.00 0.00 C ATOM 226 C LYS A 18 3.214 -2.664 -0.010 1.00 0.00 C ATOM 227 O LYS A 18 2.205 -2.181 -0.525 1.00 0.00 O ATOM 228 CB LYS A 18 3.882 -1.269 1.955 1.00 0.00 C ATOM 229 CG LYS A 18 4.049 -2.306 3.052 1.00 0.00 C ATOM 230 CD LYS A 18 3.749 -1.722 4.422 1.00 0.00 C ATOM 231 CE LYS A 18 3.915 -2.763 5.519 1.00 0.00 C ATOM 232 NZ LYS A 18 5.308 -2.799 6.044 1.00 0.00 N ATOM 0 H LYS A 18 3.886 0.115 -0.256 1.00 0.00 H new ATOM 0 HA LYS A 18 5.218 -2.351 0.664 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.470 -0.387 2.208 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.838 -0.957 1.918 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.385 -3.149 2.861 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.068 -2.693 3.036 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.414 -0.880 4.614 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.731 -1.334 4.438 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.225 -2.544 6.334 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.648 -3.746 5.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.380 -3.521 6.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.964 -3.033 5.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.555 -1.869 6.438 1.00 0.00 H new ATOM 246 N THR A 19 3.425 -3.974 0.076 1.00 0.00 N ATOM 247 CA THR A 19 2.462 -4.939 -0.441 1.00 0.00 C ATOM 248 C THR A 19 1.338 -5.183 0.560 1.00 0.00 C ATOM 249 O THR A 19 1.492 -4.934 1.755 1.00 0.00 O ATOM 250 CB THR A 19 3.137 -6.282 -0.775 1.00 0.00 C ATOM 251 OG1 THR A 19 3.676 -6.869 0.414 1.00 0.00 O ATOM 252 CG2 THR A 19 4.246 -6.090 -1.799 1.00 0.00 C ATOM 0 H THR A 19 4.254 -4.391 0.499 1.00 0.00 H new ATOM 0 HA THR A 19 2.046 -4.513 -1.354 1.00 0.00 H new ATOM 0 HB THR A 19 2.384 -6.946 -1.198 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.102 -7.723 0.193 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.708 -7.052 -2.019 1.00 0.00 H new ATOM 0 HG22 THR A 19 3.828 -5.670 -2.714 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.997 -5.410 -1.398 1.00 0.00 H new ATOM 260 N PHE A 20 0.207 -5.673 0.063 1.00 0.00 N ATOM 261 CA PHE A 20 -0.944 -5.951 0.914 1.00 0.00 C ATOM 262 C PHE A 20 -1.671 -7.211 0.451 1.00 0.00 C ATOM 263 O PHE A 20 -1.808 -7.456 -0.747 1.00 0.00 O ATOM 264 CB PHE A 20 -1.908 -4.763 0.910 1.00 0.00 C ATOM 265 CG PHE A 20 -1.319 -3.512 1.497 1.00 0.00 C ATOM 266 CD1 PHE A 20 -0.427 -2.742 0.767 1.00 0.00 C ATOM 267 CD2 PHE A 20 -1.656 -3.107 2.778 1.00 0.00 C ATOM 268 CE1 PHE A 20 0.116 -1.590 1.304 1.00 0.00 C ATOM 269 CE2 PHE A 20 -1.116 -1.956 3.320 1.00 0.00 C ATOM 270 CZ PHE A 20 -0.228 -1.197 2.583 1.00 0.00 C ATOM 0 H PHE A 20 0.063 -5.886 -0.924 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.582 -6.113 1.929 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -2.220 -4.562 -0.115 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -2.804 -5.031 1.470 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.153 -3.046 -0.233 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.348 -3.697 3.360 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.809 -0.998 0.724 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.388 -1.650 4.319 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.196 -0.298 3.006 1.00 0.00 H new ATOM 280 N SER A 21 -2.133 -8.006 1.411 1.00 0.00 N ATOM 281 CA SER A 21 -2.841 -9.243 1.103 1.00 0.00 C ATOM 282 C SER A 21 -3.885 -9.015 0.014 1.00 0.00 C ATOM 283 O SER A 21 -3.994 -9.795 -0.932 1.00 0.00 O ATOM 284 CB SER A 21 -3.513 -9.798 2.361 1.00 0.00 C ATOM 285 OG SER A 21 -2.550 -10.256 3.294 1.00 0.00 O ATOM 0 H SER A 21 -2.030 -7.816 2.408 1.00 0.00 H new ATOM 0 HA SER A 21 -2.113 -9.968 0.738 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.129 -9.024 2.820 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.179 -10.617 2.090 1.00 0.00 H new ATOM 0 HG SER A 21 -3.005 -10.604 4.089 1.00 0.00 H new ATOM 291 N PHE A 22 -4.652 -7.939 0.155 1.00 0.00 N ATOM 292 CA PHE A 22 -5.689 -7.606 -0.815 1.00 0.00 C ATOM 293 C PHE A 22 -5.614 -6.134 -1.208 1.00 0.00 C ATOM 294 O PHE A 22 -5.025 -5.319 -0.497 1.00 0.00 O ATOM 295 CB PHE A 22 -7.072 -7.924 -0.244 1.00 0.00 C ATOM 296 CG PHE A 22 -7.187 -9.315 0.310 1.00 0.00 C ATOM 297 CD1 PHE A 22 -7.337 -10.402 -0.536 1.00 0.00 C ATOM 298 CD2 PHE A 22 -7.145 -9.536 1.677 1.00 0.00 C ATOM 299 CE1 PHE A 22 -7.443 -11.683 -0.029 1.00 0.00 C ATOM 300 CE2 PHE A 22 -7.250 -10.816 2.190 1.00 0.00 C ATOM 301 CZ PHE A 22 -7.399 -11.890 1.336 1.00 0.00 C ATOM 0 H PHE A 22 -4.575 -7.282 0.932 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.525 -8.210 -1.707 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.304 -7.208 0.544 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.819 -7.790 -1.027 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.371 -10.246 -1.604 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.029 -8.699 2.350 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.560 -12.522 -0.699 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.215 -10.975 3.258 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.481 -12.891 1.734 1.00 0.00 H new ATOM 311 N HIS A 23 -6.216 -5.799 -2.345 1.00 0.00 N ATOM 312 CA HIS A 23 -6.218 -4.425 -2.834 1.00 0.00 C ATOM 313 C HIS A 23 -7.020 -3.519 -1.904 1.00 0.00 C ATOM 314 O HIS A 23 -6.547 -2.459 -1.495 1.00 0.00 O ATOM 315 CB HIS A 23 -6.797 -4.365 -4.247 1.00 0.00 C ATOM 316 CG HIS A 23 -6.343 -3.172 -5.031 1.00 0.00 C ATOM 317 ND1 HIS A 23 -5.827 -3.262 -6.307 1.00 0.00 N ATOM 318 CD2 HIS A 23 -6.329 -1.857 -4.713 1.00 0.00 C ATOM 319 CE1 HIS A 23 -5.515 -2.053 -6.739 1.00 0.00 C ATOM 320 NE2 HIS A 23 -5.810 -1.182 -5.791 1.00 0.00 N ATOM 0 H HIS A 23 -6.709 -6.461 -2.945 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.187 -4.072 -2.857 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -6.516 -5.271 -4.784 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.885 -4.356 -4.185 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -5.705 -4.127 -6.834 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.664 -1.419 -3.784 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.091 -1.817 -7.704 1.00 0.00 H new ATOM 328 N SER A 24 -8.236 -3.944 -1.575 1.00 0.00 N ATOM 329 CA SER A 24 -9.105 -3.170 -0.697 1.00 0.00 C ATOM 330 C SER A 24 -8.294 -2.462 0.385 1.00 0.00 C ATOM 331 O SER A 24 -8.400 -1.249 0.561 1.00 0.00 O ATOM 332 CB SER A 24 -10.154 -4.077 -0.052 1.00 0.00 C ATOM 333 OG SER A 24 -11.288 -4.222 -0.890 1.00 0.00 O ATOM 0 H SER A 24 -8.641 -4.820 -1.904 1.00 0.00 H new ATOM 0 HA SER A 24 -9.610 -2.416 -1.301 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.719 -5.056 0.149 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.458 -3.661 0.908 1.00 0.00 H new ATOM 0 HG SER A 24 -11.943 -4.808 -0.456 1.00 0.00 H new ATOM 339 N GLN A 25 -7.484 -3.231 1.106 1.00 0.00 N ATOM 340 CA GLN A 25 -6.655 -2.679 2.170 1.00 0.00 C ATOM 341 C GLN A 25 -5.740 -1.583 1.635 1.00 0.00 C ATOM 342 O GLN A 25 -5.783 -0.442 2.097 1.00 0.00 O ATOM 343 CB GLN A 25 -5.821 -3.784 2.821 1.00 0.00 C ATOM 344 CG GLN A 25 -6.610 -4.651 3.789 1.00 0.00 C ATOM 345 CD GLN A 25 -7.893 -5.185 3.182 1.00 0.00 C ATOM 346 OE1 GLN A 25 -7.869 -6.092 2.349 1.00 0.00 O ATOM 347 NE2 GLN A 25 -9.022 -4.623 3.597 1.00 0.00 N ATOM 0 H GLN A 25 -7.385 -4.237 0.972 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.314 -2.242 2.920 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.399 -4.417 2.040 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.984 -3.331 3.352 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.989 -5.487 4.111 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.848 -4.070 4.680 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -8.995 -3.874 4.289 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -9.917 -4.940 3.224 1.00 0.00 H new ATOM 356 N LEU A 26 -4.911 -1.936 0.659 1.00 0.00 N ATOM 357 CA LEU A 26 -3.984 -0.982 0.060 1.00 0.00 C ATOM 358 C LEU A 26 -4.615 0.403 -0.038 1.00 0.00 C ATOM 359 O LEU A 26 -4.173 1.346 0.618 1.00 0.00 O ATOM 360 CB LEU A 26 -3.556 -1.460 -1.329 1.00 0.00 C ATOM 361 CG LEU A 26 -2.946 -0.399 -2.246 1.00 0.00 C ATOM 362 CD1 LEU A 26 -1.693 0.192 -1.618 1.00 0.00 C ATOM 363 CD2 LEU A 26 -2.632 -0.991 -3.612 1.00 0.00 C ATOM 0 H LEU A 26 -4.862 -2.876 0.265 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.105 -0.915 0.701 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.832 -2.266 -1.207 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.426 -1.886 -1.828 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.674 0.402 -2.378 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.272 0.945 -2.284 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.947 0.653 -0.664 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.960 -0.598 -1.455 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.199 -0.222 -4.251 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.923 -1.811 -3.499 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.550 -1.365 -4.066 1.00 0.00 H new ATOM 375 N VAL A 27 -5.653 0.517 -0.861 1.00 0.00 N ATOM 376 CA VAL A 27 -6.348 1.786 -1.042 1.00 0.00 C ATOM 377 C VAL A 27 -6.496 2.526 0.282 1.00 0.00 C ATOM 378 O VAL A 27 -6.236 3.727 0.367 1.00 0.00 O ATOM 379 CB VAL A 27 -7.743 1.579 -1.661 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.368 2.915 -2.030 1.00 0.00 C ATOM 381 CG2 VAL A 27 -7.657 0.667 -2.876 1.00 0.00 C ATOM 0 H VAL A 27 -6.031 -0.253 -1.412 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.742 2.384 -1.723 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.382 1.099 -0.920 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.353 2.748 -2.466 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.467 3.530 -1.136 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.733 3.426 -2.754 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.652 0.532 -3.301 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.002 1.116 -3.622 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.256 -0.301 -2.577 1.00 0.00 H new ATOM 391 N ILE A 28 -6.914 1.802 1.315 1.00 0.00 N ATOM 392 CA ILE A 28 -7.095 2.389 2.636 1.00 0.00 C ATOM 393 C ILE A 28 -5.778 2.929 3.183 1.00 0.00 C ATOM 394 O ILE A 28 -5.743 3.983 3.819 1.00 0.00 O ATOM 395 CB ILE A 28 -7.671 1.366 3.633 1.00 0.00 C ATOM 396 CG1 ILE A 28 -8.993 0.801 3.111 1.00 0.00 C ATOM 397 CG2 ILE A 28 -7.865 2.009 4.999 1.00 0.00 C ATOM 398 CD1 ILE A 28 -9.430 -0.464 3.815 1.00 0.00 C ATOM 0 H ILE A 28 -7.134 0.807 1.262 1.00 0.00 H new ATOM 0 HA ILE A 28 -7.802 3.210 2.522 1.00 0.00 H new ATOM 0 HB ILE A 28 -6.963 0.544 3.738 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.771 1.556 3.223 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.896 0.598 2.044 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.273 1.274 5.693 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -6.905 2.367 5.372 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.556 2.847 4.912 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -10.375 -0.807 3.393 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.671 -1.235 3.682 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.560 -0.262 4.878 1.00 0.00 H new ATOM 410 N HIS A 29 -4.695 2.201 2.929 1.00 0.00 N ATOM 411 CA HIS A 29 -3.374 2.608 3.394 1.00 0.00 C ATOM 412 C HIS A 29 -2.940 3.909 2.725 1.00 0.00 C ATOM 413 O HIS A 29 -2.642 4.894 3.400 1.00 0.00 O ATOM 414 CB HIS A 29 -2.349 1.509 3.110 1.00 0.00 C ATOM 415 CG HIS A 29 -0.929 1.968 3.235 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.202 1.858 4.401 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.101 2.539 2.329 1.00 0.00 C ATOM 418 CE1 HIS A 29 1.011 2.343 4.208 1.00 0.00 C ATOM 419 NE2 HIS A 29 1.099 2.763 2.959 1.00 0.00 N ATOM 0 H HIS A 29 -4.706 1.327 2.404 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.430 2.774 4.470 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -2.516 0.681 3.798 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.511 1.124 2.103 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -0.547 1.464 5.276 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.339 2.775 1.302 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.798 2.388 4.946 1.00 0.00 H new ATOM 427 N GLN A 30 -2.907 3.904 1.396 1.00 0.00 N ATOM 428 CA GLN A 30 -2.507 5.083 0.638 1.00 0.00 C ATOM 429 C GLN A 30 -3.013 6.357 1.306 1.00 0.00 C ATOM 430 O GLN A 30 -2.397 7.417 1.192 1.00 0.00 O ATOM 431 CB GLN A 30 -3.039 4.999 -0.794 1.00 0.00 C ATOM 432 CG GLN A 30 -2.456 3.844 -1.593 1.00 0.00 C ATOM 433 CD GLN A 30 -3.102 3.692 -2.956 1.00 0.00 C ATOM 434 OE1 GLN A 30 -4.306 3.898 -3.111 1.00 0.00 O ATOM 435 NE2 GLN A 30 -2.303 3.330 -3.953 1.00 0.00 N ATOM 0 H GLN A 30 -3.152 3.097 0.823 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.418 5.115 0.613 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.124 4.898 -0.764 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.820 5.934 -1.310 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.384 3.998 -1.718 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.581 2.919 -1.031 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.311 3.170 -3.779 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.681 3.212 -4.893 1.00 0.00 H new ATOM 444 N ARG A 31 -4.139 6.247 2.004 1.00 0.00 N ATOM 445 CA ARG A 31 -4.728 7.390 2.690 1.00 0.00 C ATOM 446 C ARG A 31 -3.722 8.033 3.639 1.00 0.00 C ATOM 447 O ARG A 31 -3.449 9.231 3.553 1.00 0.00 O ATOM 448 CB ARG A 31 -5.975 6.960 3.466 1.00 0.00 C ATOM 449 CG ARG A 31 -7.068 6.376 2.586 1.00 0.00 C ATOM 450 CD ARG A 31 -8.339 6.113 3.378 1.00 0.00 C ATOM 451 NE ARG A 31 -9.157 7.315 3.515 1.00 0.00 N ATOM 452 CZ ARG A 31 -10.412 7.305 3.950 1.00 0.00 C ATOM 453 NH1 ARG A 31 -10.990 6.161 4.290 1.00 0.00 N ATOM 454 NH2 ARG A 31 -11.091 8.441 4.048 1.00 0.00 N ATOM 0 H ARG A 31 -4.661 5.377 2.109 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.012 8.125 1.937 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.690 6.221 4.215 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.374 7.821 4.003 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.284 7.063 1.767 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.718 5.446 2.138 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.919 5.334 2.884 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.078 5.737 4.367 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.742 8.212 3.263 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.471 5.286 4.218 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.954 6.156 4.624 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.649 9.323 3.789 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.055 8.432 4.382 1.00 0.00 H new ATOM 468 N ILE A 32 -3.173 7.229 4.544 1.00 0.00 N ATOM 469 CA ILE A 32 -2.197 7.720 5.509 1.00 0.00 C ATOM 470 C ILE A 32 -1.259 8.740 4.872 1.00 0.00 C ATOM 471 O ILE A 32 -0.758 9.643 5.543 1.00 0.00 O ATOM 472 CB ILE A 32 -1.360 6.569 6.098 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.300 6.113 5.093 1.00 0.00 C ATOM 474 CG2 ILE A 32 -2.261 5.407 6.490 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.573 4.989 5.605 1.00 0.00 C ATOM 0 H ILE A 32 -3.388 6.235 4.629 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.759 8.198 6.311 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.853 6.929 6.993 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.794 5.790 4.177 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.331 6.963 4.832 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.656 4.601 6.905 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -2.981 5.741 7.237 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.792 5.046 5.610 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.301 4.717 4.841 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.095 5.315 6.504 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.048 4.124 5.839 1.00 0.00 H new ATOM 487 N HIS A 33 -1.026 8.591 3.571 1.00 0.00 N ATOM 488 CA HIS A 33 -0.150 9.501 2.842 1.00 0.00 C ATOM 489 C HIS A 33 -0.911 10.745 2.394 1.00 0.00 C ATOM 490 O HIS A 33 -0.484 11.872 2.646 1.00 0.00 O ATOM 491 CB HIS A 33 0.457 8.795 1.629 1.00 0.00 C ATOM 492 CG HIS A 33 1.307 7.616 1.986 1.00 0.00 C ATOM 493 ND1 HIS A 33 2.463 7.719 2.731 1.00 0.00 N ATOM 494 CD2 HIS A 33 1.164 6.301 1.696 1.00 0.00 C ATOM 495 CE1 HIS A 33 2.994 6.519 2.883 1.00 0.00 C ATOM 496 NE2 HIS A 33 2.225 5.641 2.265 1.00 0.00 N ATOM 0 H HIS A 33 -1.432 7.849 3.001 1.00 0.00 H new ATOM 0 HA HIS A 33 0.652 9.810 3.512 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.347 8.467 0.970 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.058 9.509 1.067 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.364 5.855 1.124 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.903 6.294 3.421 1.00 0.00 H new ATOM 0 HE2 HIS A 33 2.392 4.636 2.218 1.00 0.00 H new