USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=9 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= -1.55 USER MOD Set 1.2: A 16 CYS SG : rot -133:sc= -0.434 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -4.47 K(o=-7,f=-16!) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -0.531 K(o=-7,f=-8.1) USER MOD Set 2.1: A 11 HIS : no HD1:sc= -4.91! C(o=-11!,f=-12!) USER MOD Set 2.2: A 23 HIS : no HE2:sc= -6.52! C(o=-11!,f=-17!) 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 111:sc= 1.46 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.206 K(o=-0.21,f=-2.1!) USER MOD Single : A 30 GLN : amide:sc= -0.315 X(o=-0.32,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 122 N HIS A 11 -0.698 -6.438 -4.713 1.00 0.00 N ATOM 123 CA HIS A 11 -0.832 -4.998 -4.903 1.00 0.00 C ATOM 124 C HIS A 11 0.021 -4.236 -3.894 1.00 0.00 C ATOM 125 O HIS A 11 -0.138 -4.399 -2.685 1.00 0.00 O ATOM 126 CB HIS A 11 -2.297 -4.579 -4.770 1.00 0.00 C ATOM 127 CG HIS A 11 -3.073 -4.703 -6.045 1.00 0.00 C ATOM 128 ND1 HIS A 11 -3.035 -3.753 -7.044 1.00 0.00 N ATOM 129 CD2 HIS A 11 -3.909 -5.673 -6.482 1.00 0.00 C ATOM 130 CE1 HIS A 11 -3.816 -4.133 -8.040 1.00 0.00 C ATOM 131 NE2 HIS A 11 -4.358 -5.296 -7.723 1.00 0.00 N ATOM 0 HA HIS A 11 -0.482 -4.754 -5.906 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.773 -5.190 -4.003 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.341 -3.546 -4.426 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.174 -6.576 -5.953 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.983 -3.587 -8.956 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.005 -5.827 -8.306 1.00 0.00 H new ATOM 139 N GLU A 12 0.926 -3.404 -4.400 1.00 0.00 N ATOM 140 CA GLU A 12 1.805 -2.618 -3.541 1.00 0.00 C ATOM 141 C GLU A 12 1.513 -1.127 -3.683 1.00 0.00 C ATOM 142 O GLU A 12 0.944 -0.686 -4.682 1.00 0.00 O ATOM 143 CB GLU A 12 3.270 -2.896 -3.883 1.00 0.00 C ATOM 144 CG GLU A 12 3.777 -2.108 -5.079 1.00 0.00 C ATOM 145 CD GLU A 12 5.180 -2.509 -5.491 1.00 0.00 C ATOM 146 OE1 GLU A 12 6.143 -2.037 -4.851 1.00 0.00 O ATOM 147 OE2 GLU A 12 5.315 -3.294 -6.452 1.00 0.00 O ATOM 0 H GLU A 12 1.070 -3.257 -5.399 1.00 0.00 H new ATOM 0 HA GLU A 12 1.618 -2.911 -2.508 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.887 -2.661 -3.016 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.392 -3.961 -4.082 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.099 -2.256 -5.920 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.763 -1.044 -4.841 1.00 0.00 H new ATOM 154 N CYS A 13 1.905 -0.355 -2.675 1.00 0.00 N ATOM 155 CA CYS A 13 1.685 1.086 -2.684 1.00 0.00 C ATOM 156 C CYS A 13 2.613 1.771 -3.683 1.00 0.00 C ATOM 157 O CYS A 13 3.499 1.139 -4.258 1.00 0.00 O ATOM 158 CB CYS A 13 1.906 1.666 -1.286 1.00 0.00 C ATOM 159 SG CYS A 13 1.048 3.246 -0.992 1.00 0.00 S ATOM 0 H CYS A 13 2.377 -0.704 -1.841 1.00 0.00 H new ATOM 0 HA CYS A 13 0.654 1.269 -2.987 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.571 0.940 -0.546 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.975 1.811 -1.129 1.00 0.00 H new ATOM 0 HG CYS A 13 1.725 3.955 -0.138 1.00 0.00 H new ATOM 164 N SER A 14 2.403 3.068 -3.884 1.00 0.00 N ATOM 165 CA SER A 14 3.217 3.839 -4.816 1.00 0.00 C ATOM 166 C SER A 14 4.099 4.837 -4.070 1.00 0.00 C ATOM 167 O SER A 14 5.121 5.285 -4.588 1.00 0.00 O ATOM 168 CB SER A 14 2.326 4.578 -5.816 1.00 0.00 C ATOM 169 OG SER A 14 1.445 3.682 -6.473 1.00 0.00 O ATOM 0 H SER A 14 1.676 3.607 -3.414 1.00 0.00 H new ATOM 0 HA SER A 14 3.860 3.145 -5.357 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.750 5.345 -5.298 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.946 5.089 -6.553 1.00 0.00 H new ATOM 0 HG SER A 14 0.885 4.179 -7.106 1.00 0.00 H new ATOM 175 N GLU A 15 3.694 5.178 -2.851 1.00 0.00 N ATOM 176 CA GLU A 15 4.446 6.123 -2.034 1.00 0.00 C ATOM 177 C GLU A 15 5.469 5.397 -1.164 1.00 0.00 C ATOM 178 O GLU A 15 6.642 5.769 -1.124 1.00 0.00 O ATOM 179 CB GLU A 15 3.498 6.937 -1.152 1.00 0.00 C ATOM 180 CG GLU A 15 2.716 7.995 -1.913 1.00 0.00 C ATOM 181 CD GLU A 15 2.376 9.198 -1.056 1.00 0.00 C ATOM 182 OE1 GLU A 15 3.096 9.444 -0.066 1.00 0.00 O ATOM 183 OE2 GLU A 15 1.389 9.895 -1.375 1.00 0.00 O ATOM 0 H GLU A 15 2.850 4.814 -2.408 1.00 0.00 H new ATOM 0 HA GLU A 15 4.978 6.799 -2.704 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.797 6.259 -0.665 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.074 7.420 -0.363 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.297 8.321 -2.776 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.795 7.555 -2.297 1.00 0.00 H new ATOM 190 N CYS A 16 5.015 4.359 -0.470 1.00 0.00 N ATOM 191 CA CYS A 16 5.888 3.580 0.400 1.00 0.00 C ATOM 192 C CYS A 16 6.273 2.258 -0.258 1.00 0.00 C ATOM 193 O CYS A 16 7.211 1.588 0.173 1.00 0.00 O ATOM 194 CB CYS A 16 5.201 3.314 1.741 1.00 0.00 C ATOM 195 SG CYS A 16 3.647 2.373 1.606 1.00 0.00 S ATOM 0 H CYS A 16 4.047 4.038 -0.493 1.00 0.00 H new ATOM 0 HA CYS A 16 6.796 4.157 0.573 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.889 2.769 2.388 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.995 4.268 2.227 1.00 0.00 H new ATOM 0 HG CYS A 16 2.730 2.944 2.328 1.00 0.00 H new ATOM 200 N ARG A 17 5.542 1.890 -1.305 1.00 0.00 N ATOM 201 CA ARG A 17 5.805 0.648 -2.022 1.00 0.00 C ATOM 202 C ARG A 17 5.632 -0.558 -1.104 1.00 0.00 C ATOM 203 O ARG A 17 6.437 -1.490 -1.126 1.00 0.00 O ATOM 204 CB ARG A 17 7.220 0.661 -2.604 1.00 0.00 C ATOM 205 CG ARG A 17 7.412 1.679 -3.716 1.00 0.00 C ATOM 206 CD ARG A 17 6.707 1.250 -4.993 1.00 0.00 C ATOM 207 NE ARG A 17 7.566 0.431 -5.844 1.00 0.00 N ATOM 208 CZ ARG A 17 8.530 0.929 -6.610 1.00 0.00 C ATOM 209 NH1 ARG A 17 8.758 2.235 -6.631 1.00 0.00 N ATOM 210 NH2 ARG A 17 9.270 0.119 -7.357 1.00 0.00 N ATOM 0 H ARG A 17 4.763 2.434 -1.676 1.00 0.00 H new ATOM 0 HA ARG A 17 5.085 0.568 -2.836 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.931 0.871 -1.804 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.455 -0.332 -2.987 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.028 2.647 -3.395 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.476 1.808 -3.913 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.807 0.689 -4.739 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.387 2.134 -5.545 1.00 0.00 H new ATOM 0 HE ARG A 17 7.418 -0.578 -5.850 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.192 2.861 -6.058 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.499 2.614 -7.220 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.098 -0.886 -7.343 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.010 0.502 -7.945 1.00 0.00 H new ATOM 224 N LYS A 18 4.578 -0.533 -0.296 1.00 0.00 N ATOM 225 CA LYS A 18 4.298 -1.623 0.631 1.00 0.00 C ATOM 226 C LYS A 18 3.234 -2.558 0.065 1.00 0.00 C ATOM 227 O LYS A 18 2.231 -2.111 -0.492 1.00 0.00 O ATOM 228 CB LYS A 18 3.837 -1.068 1.980 1.00 0.00 C ATOM 229 CG LYS A 18 4.072 -2.018 3.142 1.00 0.00 C ATOM 230 CD LYS A 18 3.841 -1.333 4.478 1.00 0.00 C ATOM 231 CE LYS A 18 4.606 -2.022 5.598 1.00 0.00 C ATOM 232 NZ LYS A 18 3.947 -1.830 6.919 1.00 0.00 N ATOM 0 H LYS A 18 3.903 0.231 -0.264 1.00 0.00 H new ATOM 0 HA LYS A 18 5.218 -2.190 0.774 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.360 -0.132 2.176 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.774 -0.834 1.923 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.406 -2.876 3.052 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.092 -2.401 3.100 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.152 -0.290 4.412 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.776 -1.334 4.709 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.684 -3.088 5.382 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.622 -1.630 5.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.499 -2.314 7.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.895 -0.814 7.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.986 -2.227 6.889 1.00 0.00 H new ATOM 246 N THR A 19 3.459 -3.861 0.211 1.00 0.00 N ATOM 247 CA THR A 19 2.520 -4.859 -0.286 1.00 0.00 C ATOM 248 C THR A 19 1.402 -5.110 0.720 1.00 0.00 C ATOM 249 O THR A 19 1.572 -4.894 1.920 1.00 0.00 O ATOM 250 CB THR A 19 3.228 -6.192 -0.593 1.00 0.00 C ATOM 251 OG1 THR A 19 3.845 -6.704 0.593 1.00 0.00 O ATOM 252 CG2 THR A 19 4.277 -6.010 -1.679 1.00 0.00 C ATOM 0 H THR A 19 4.283 -4.249 0.669 1.00 0.00 H new ATOM 0 HA THR A 19 2.094 -4.462 -1.207 1.00 0.00 H new ATOM 0 HB THR A 19 2.480 -6.902 -0.948 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.291 -7.552 0.389 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.764 -6.965 -1.879 1.00 0.00 H new ATOM 0 HG22 THR A 19 3.799 -5.649 -2.590 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.021 -5.286 -1.348 1.00 0.00 H new ATOM 260 N PHE A 20 0.258 -5.568 0.223 1.00 0.00 N ATOM 261 CA PHE A 20 -0.890 -5.848 1.078 1.00 0.00 C ATOM 262 C PHE A 20 -1.579 -7.143 0.657 1.00 0.00 C ATOM 263 O PHE A 20 -1.557 -7.517 -0.516 1.00 0.00 O ATOM 264 CB PHE A 20 -1.885 -4.688 1.029 1.00 0.00 C ATOM 265 CG PHE A 20 -1.329 -3.397 1.559 1.00 0.00 C ATOM 266 CD1 PHE A 20 -0.411 -2.668 0.820 1.00 0.00 C ATOM 267 CD2 PHE A 20 -1.723 -2.914 2.796 1.00 0.00 C ATOM 268 CE1 PHE A 20 0.103 -1.480 1.305 1.00 0.00 C ATOM 269 CE2 PHE A 20 -1.213 -1.726 3.285 1.00 0.00 C ATOM 270 CZ PHE A 20 -0.298 -1.009 2.539 1.00 0.00 C ATOM 0 H PHE A 20 0.101 -5.753 -0.768 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.530 -5.965 2.100 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -2.207 -4.539 -0.002 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -2.771 -4.956 1.604 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.094 -3.032 -0.146 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.436 -3.472 3.385 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.818 -0.921 0.719 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.530 -1.359 4.250 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.103 -0.082 2.920 1.00 0.00 H new ATOM 280 N SER A 21 -2.189 -7.823 1.623 1.00 0.00 N ATOM 281 CA SER A 21 -2.880 -9.078 1.354 1.00 0.00 C ATOM 282 C SER A 21 -3.910 -8.903 0.242 1.00 0.00 C ATOM 283 O SER A 21 -4.039 -9.753 -0.640 1.00 0.00 O ATOM 284 CB SER A 21 -3.565 -9.589 2.623 1.00 0.00 C ATOM 285 OG SER A 21 -4.624 -8.731 3.012 1.00 0.00 O ATOM 0 H SER A 21 -2.218 -7.526 2.598 1.00 0.00 H new ATOM 0 HA SER A 21 -2.140 -9.810 1.029 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.951 -10.594 2.452 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.836 -9.661 3.430 1.00 0.00 H new ATOM 0 HG SER A 21 -5.481 -9.187 2.876 1.00 0.00 H new ATOM 291 N PHE A 22 -4.642 -7.795 0.290 1.00 0.00 N ATOM 292 CA PHE A 22 -5.662 -7.508 -0.712 1.00 0.00 C ATOM 293 C PHE A 22 -5.648 -6.031 -1.094 1.00 0.00 C ATOM 294 O PHE A 22 -5.351 -5.167 -0.268 1.00 0.00 O ATOM 295 CB PHE A 22 -7.046 -7.897 -0.188 1.00 0.00 C ATOM 296 CG PHE A 22 -7.098 -9.280 0.397 1.00 0.00 C ATOM 297 CD1 PHE A 22 -7.000 -10.396 -0.419 1.00 0.00 C ATOM 298 CD2 PHE A 22 -7.245 -9.464 1.762 1.00 0.00 C ATOM 299 CE1 PHE A 22 -7.049 -11.669 0.116 1.00 0.00 C ATOM 300 CE2 PHE A 22 -7.294 -10.735 2.303 1.00 0.00 C ATOM 301 CZ PHE A 22 -7.195 -11.839 1.479 1.00 0.00 C ATOM 0 H PHE A 22 -4.548 -7.081 1.012 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.439 -8.098 -1.601 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.354 -7.178 0.571 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.767 -7.828 -1.003 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.884 -10.269 -1.485 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.322 -8.604 2.411 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.973 -12.530 -0.531 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.410 -10.865 3.369 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.232 -12.833 1.899 1.00 0.00 H new ATOM 311 N HIS A 23 -5.970 -5.749 -2.353 1.00 0.00 N ATOM 312 CA HIS A 23 -5.994 -4.376 -2.846 1.00 0.00 C ATOM 313 C HIS A 23 -6.874 -3.497 -1.962 1.00 0.00 C ATOM 314 O HIS A 23 -6.501 -2.376 -1.618 1.00 0.00 O ATOM 315 CB HIS A 23 -6.501 -4.339 -4.288 1.00 0.00 C ATOM 316 CG HIS A 23 -6.044 -3.135 -5.052 1.00 0.00 C ATOM 317 ND1 HIS A 23 -5.782 -3.158 -6.406 1.00 0.00 N ATOM 318 CD2 HIS A 23 -5.805 -1.866 -4.646 1.00 0.00 C ATOM 319 CE1 HIS A 23 -5.400 -1.956 -6.799 1.00 0.00 C ATOM 320 NE2 HIS A 23 -5.405 -1.154 -5.749 1.00 0.00 N ATOM 0 H HIS A 23 -6.218 -6.452 -3.049 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.976 -3.987 -2.816 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -6.165 -5.237 -4.806 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.591 -4.364 -4.282 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -5.870 -3.976 -7.010 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.910 -1.485 -3.641 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.130 -1.677 -7.807 1.00 0.00 H new ATOM 328 N SER A 24 -8.044 -4.013 -1.600 1.00 0.00 N ATOM 329 CA SER A 24 -8.979 -3.273 -0.760 1.00 0.00 C ATOM 330 C SER A 24 -8.237 -2.482 0.312 1.00 0.00 C ATOM 331 O SER A 24 -8.479 -1.290 0.497 1.00 0.00 O ATOM 332 CB SER A 24 -9.977 -4.231 -0.105 1.00 0.00 C ATOM 333 OG SER A 24 -10.873 -3.532 0.741 1.00 0.00 O ATOM 0 H SER A 24 -8.367 -4.940 -1.875 1.00 0.00 H new ATOM 0 HA SER A 24 -9.522 -2.572 -1.394 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.537 -4.760 -0.876 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.439 -4.983 0.472 1.00 0.00 H new ATOM 0 HG SER A 24 -11.501 -4.165 1.146 1.00 0.00 H new ATOM 339 N GLN A 25 -7.333 -3.155 1.016 1.00 0.00 N ATOM 340 CA GLN A 25 -6.556 -2.516 2.071 1.00 0.00 C ATOM 341 C GLN A 25 -5.635 -1.445 1.496 1.00 0.00 C ATOM 342 O GLN A 25 -5.661 -0.291 1.927 1.00 0.00 O ATOM 343 CB GLN A 25 -5.733 -3.558 2.831 1.00 0.00 C ATOM 344 CG GLN A 25 -6.473 -4.178 4.005 1.00 0.00 C ATOM 345 CD GLN A 25 -6.268 -3.409 5.296 1.00 0.00 C ATOM 346 OE1 GLN A 25 -5.294 -2.671 5.445 1.00 0.00 O ATOM 347 NE2 GLN A 25 -7.189 -3.578 6.238 1.00 0.00 N ATOM 0 H GLN A 25 -7.121 -4.143 0.875 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.252 -2.039 2.761 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.436 -4.348 2.141 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.818 -3.091 3.195 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -7.538 -4.220 3.777 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.135 -5.205 4.141 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.980 -4.200 6.072 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -7.105 -3.086 7.128 1.00 0.00 H new ATOM 356 N LEU A 26 -4.821 -1.833 0.520 1.00 0.00 N ATOM 357 CA LEU A 26 -3.891 -0.906 -0.115 1.00 0.00 C ATOM 358 C LEU A 26 -4.532 0.465 -0.303 1.00 0.00 C ATOM 359 O LEU A 26 -4.058 1.464 0.238 1.00 0.00 O ATOM 360 CB LEU A 26 -3.433 -1.458 -1.466 1.00 0.00 C ATOM 361 CG LEU A 26 -2.819 -0.443 -2.432 1.00 0.00 C ATOM 362 CD1 LEU A 26 -1.646 0.271 -1.781 1.00 0.00 C ATOM 363 CD2 LEU A 26 -2.382 -1.129 -3.718 1.00 0.00 C ATOM 0 H LEU A 26 -4.786 -2.783 0.151 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.025 -0.795 0.537 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.702 -2.246 -1.285 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.289 -1.923 -1.955 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.577 0.300 -2.679 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.222 0.989 -2.483 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.989 0.795 -0.889 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.885 -0.458 -1.504 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.948 -0.392 -4.394 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.640 -1.893 -3.488 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.246 -1.593 -4.194 1.00 0.00 H new ATOM 375 N VAL A 27 -5.615 0.506 -1.073 1.00 0.00 N ATOM 376 CA VAL A 27 -6.324 1.753 -1.330 1.00 0.00 C ATOM 377 C VAL A 27 -6.507 2.557 -0.048 1.00 0.00 C ATOM 378 O VAL A 27 -6.230 3.756 -0.010 1.00 0.00 O ATOM 379 CB VAL A 27 -7.705 1.494 -1.962 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.371 2.807 -2.345 1.00 0.00 C ATOM 381 CG2 VAL A 27 -7.575 0.580 -3.170 1.00 0.00 C ATOM 0 H VAL A 27 -6.020 -0.311 -1.530 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.714 2.325 -2.029 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.335 0.996 -1.225 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.345 2.605 -2.790 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.499 3.423 -1.455 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.746 3.335 -3.065 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.560 0.408 -3.604 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.928 1.048 -3.912 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.143 -0.372 -2.861 1.00 0.00 H new ATOM 391 N ILE A 28 -6.973 1.887 1.001 1.00 0.00 N ATOM 392 CA ILE A 28 -7.190 2.539 2.287 1.00 0.00 C ATOM 393 C ILE A 28 -5.882 3.071 2.862 1.00 0.00 C ATOM 394 O ILE A 28 -5.846 4.149 3.457 1.00 0.00 O ATOM 395 CB ILE A 28 -7.831 1.576 3.305 1.00 0.00 C ATOM 396 CG1 ILE A 28 -9.102 0.955 2.721 1.00 0.00 C ATOM 397 CG2 ILE A 28 -8.140 2.307 4.603 1.00 0.00 C ATOM 398 CD1 ILE A 28 -9.523 -0.322 3.414 1.00 0.00 C ATOM 0 H ILE A 28 -7.207 0.894 0.986 1.00 0.00 H new ATOM 0 HA ILE A 28 -7.870 3.372 2.108 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.124 0.775 3.521 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.914 1.679 2.787 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.943 0.749 1.662 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.592 1.614 5.312 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -7.217 2.706 5.024 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.832 3.125 4.404 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -10.430 -0.707 2.948 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.728 -1.063 3.326 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.714 -0.118 4.468 1.00 0.00 H new ATOM 410 N HIS A 29 -4.808 2.310 2.679 1.00 0.00 N ATOM 411 CA HIS A 29 -3.496 2.706 3.177 1.00 0.00 C ATOM 412 C HIS A 29 -3.030 3.998 2.512 1.00 0.00 C ATOM 413 O HIS A 29 -2.698 4.970 3.190 1.00 0.00 O ATOM 414 CB HIS A 29 -2.476 1.595 2.929 1.00 0.00 C ATOM 415 CG HIS A 29 -1.054 2.054 3.027 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.316 1.979 4.190 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.232 2.596 2.097 1.00 0.00 C ATOM 418 CE1 HIS A 29 0.896 2.456 3.972 1.00 0.00 C ATOM 419 NE2 HIS A 29 0.973 2.836 2.709 1.00 0.00 N ATOM 0 H HIS A 29 -4.821 1.415 2.189 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.579 2.879 4.250 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -2.641 0.794 3.650 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.645 1.172 1.939 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -0.654 1.612 5.080 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.479 2.801 1.066 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.689 2.524 4.702 1.00 0.00 H new ATOM 427 N GLN A 30 -3.007 3.999 1.183 1.00 0.00 N ATOM 428 CA GLN A 30 -2.580 5.171 0.428 1.00 0.00 C ATOM 429 C GLN A 30 -3.085 6.454 1.082 1.00 0.00 C ATOM 430 O GLN A 30 -2.485 7.518 0.928 1.00 0.00 O ATOM 431 CB GLN A 30 -3.084 5.087 -1.014 1.00 0.00 C ATOM 432 CG GLN A 30 -2.431 3.978 -1.822 1.00 0.00 C ATOM 433 CD GLN A 30 -2.768 4.056 -3.298 1.00 0.00 C ATOM 434 OE1 GLN A 30 -2.813 5.140 -3.880 1.00 0.00 O ATOM 435 NE2 GLN A 30 -3.008 2.903 -3.913 1.00 0.00 N ATOM 0 H GLN A 30 -3.279 3.202 0.607 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.490 5.192 0.424 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.163 4.932 -1.005 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.904 6.041 -1.509 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.350 4.031 -1.697 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.750 3.012 -1.431 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.960 2.027 -3.392 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.240 2.893 -4.906 1.00 0.00 H new ATOM 444 N ARG A 31 -4.191 6.345 1.810 1.00 0.00 N ATOM 445 CA ARG A 31 -4.778 7.496 2.485 1.00 0.00 C ATOM 446 C ARG A 31 -3.783 8.120 3.460 1.00 0.00 C ATOM 447 O ARG A 31 -3.459 9.303 3.359 1.00 0.00 O ATOM 448 CB ARG A 31 -6.048 7.084 3.231 1.00 0.00 C ATOM 449 CG ARG A 31 -7.138 6.540 2.322 1.00 0.00 C ATOM 450 CD ARG A 31 -8.284 5.942 3.123 1.00 0.00 C ATOM 451 NE ARG A 31 -9.144 6.971 3.702 1.00 0.00 N ATOM 452 CZ ARG A 31 -10.032 7.666 3.000 1.00 0.00 C ATOM 453 NH1 ARG A 31 -10.177 7.443 1.701 1.00 0.00 N ATOM 454 NH2 ARG A 31 -10.778 8.587 3.597 1.00 0.00 N ATOM 0 H ARG A 31 -4.699 5.471 1.948 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.034 8.238 1.728 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.794 6.327 3.973 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.436 7.946 3.774 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.516 7.340 1.686 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.718 5.780 1.663 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.878 5.294 2.478 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.881 5.316 3.919 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.058 7.166 4.699 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.606 6.736 1.238 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.860 7.978 1.165 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.670 8.762 4.596 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.460 9.120 3.057 1.00 0.00 H new ATOM 468 N ILE A 32 -3.302 7.316 4.402 1.00 0.00 N ATOM 469 CA ILE A 32 -2.344 7.789 5.394 1.00 0.00 C ATOM 470 C ILE A 32 -1.405 8.831 4.797 1.00 0.00 C ATOM 471 O ILE A 32 -0.994 9.773 5.476 1.00 0.00 O ATOM 472 CB ILE A 32 -1.509 6.629 5.967 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.426 6.210 4.970 1.00 0.00 C ATOM 474 CG2 ILE A 32 -2.406 5.449 6.311 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.440 5.072 5.462 1.00 0.00 C ATOM 0 H ILE A 32 -3.560 6.334 4.499 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.921 8.243 6.200 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.023 6.968 6.882 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.900 5.917 4.033 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.207 7.070 4.751 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.801 4.637 6.715 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.143 5.756 7.053 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.918 5.107 5.412 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.185 4.828 4.705 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.942 5.369 6.383 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.182 4.198 5.654 1.00 0.00 H new ATOM 487 N HIS A 33 -1.070 8.657 3.522 1.00 0.00 N ATOM 488 CA HIS A 33 -0.181 9.585 2.832 1.00 0.00 C ATOM 489 C HIS A 33 -0.913 10.874 2.473 1.00 0.00 C ATOM 490 O HIS A 33 -0.449 11.972 2.784 1.00 0.00 O ATOM 491 CB HIS A 33 0.386 8.937 1.569 1.00 0.00 C ATOM 492 CG HIS A 33 1.180 7.696 1.837 1.00 0.00 C ATOM 493 ND1 HIS A 33 2.260 7.664 2.694 1.00 0.00 N ATOM 494 CD2 HIS A 33 1.046 6.438 1.356 1.00 0.00 C ATOM 495 CE1 HIS A 33 2.756 6.440 2.728 1.00 0.00 C ATOM 496 NE2 HIS A 33 2.038 5.677 1.925 1.00 0.00 N ATOM 0 H HIS A 33 -1.401 7.883 2.946 1.00 0.00 H new ATOM 0 HA HIS A 33 0.640 9.831 3.505 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.436 8.694 0.895 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.019 9.659 1.053 1.00 0.00 H new ATOM 0 HD1 HIS A 33 2.620 8.461 3.219 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.298 6.096 0.655 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.605 6.118 3.313 1.00 0.00 H new