USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 176 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 100:sc= -0.191 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= 0.613 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.79 K(o=-3.9,f=-6) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.53 K(o=-3.9,f=-5.9) USER MOD Single : A 13 TYR OH : rot 30:sc= -0.0633 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -56:sc= 0.0852 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0629 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0.149 K(o=0.15,f=-2.2) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -170:sc= -0.72 USER MOD ----------------------------------------------------------------- ATOM 139 N TYR A 13 -7.400 -4.167 -9.760 1.00 0.00 N ATOM 140 CA TYR A 13 -6.472 -3.157 -9.267 1.00 0.00 C ATOM 141 C TYR A 13 -5.267 -3.806 -8.593 1.00 0.00 C ATOM 142 O TYR A 13 -5.373 -4.342 -7.490 1.00 0.00 O ATOM 143 CB TYR A 13 -7.178 -2.223 -8.282 1.00 0.00 C ATOM 144 CG TYR A 13 -8.456 -1.624 -8.826 1.00 0.00 C ATOM 145 CD1 TYR A 13 -9.665 -2.301 -8.715 1.00 0.00 C ATOM 146 CD2 TYR A 13 -8.455 -0.383 -9.451 1.00 0.00 C ATOM 147 CE1 TYR A 13 -10.835 -1.759 -9.211 1.00 0.00 C ATOM 148 CE2 TYR A 13 -9.620 0.167 -9.948 1.00 0.00 C ATOM 149 CZ TYR A 13 -10.807 -0.524 -9.826 1.00 0.00 C ATOM 150 OH TYR A 13 -11.970 0.020 -10.321 1.00 0.00 O ATOM 0 HA TYR A 13 -6.120 -2.577 -10.120 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.405 -2.775 -7.370 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.497 -1.417 -8.006 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.690 -3.267 -8.233 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.527 0.161 -9.550 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.766 -2.299 -9.118 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.602 1.133 -10.430 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.730 -0.291 -9.786 1.00 0.00 H new ATOM 160 N GLN A 14 -4.122 -3.753 -9.266 1.00 0.00 N ATOM 161 CA GLN A 14 -2.896 -4.336 -8.733 1.00 0.00 C ATOM 162 C GLN A 14 -1.713 -3.394 -8.935 1.00 0.00 C ATOM 163 O GLN A 14 -1.487 -2.890 -10.035 1.00 0.00 O ATOM 164 CB GLN A 14 -2.612 -5.681 -9.405 1.00 0.00 C ATOM 165 CG GLN A 14 -1.299 -6.312 -8.971 1.00 0.00 C ATOM 166 CD GLN A 14 -0.822 -7.384 -9.931 1.00 0.00 C ATOM 167 OE1 GLN A 14 -1.564 -7.820 -10.812 1.00 0.00 O ATOM 168 NE2 GLN A 14 0.422 -7.817 -9.764 1.00 0.00 N ATOM 0 H GLN A 14 -4.018 -3.313 -10.180 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.033 -4.494 -7.663 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.428 -6.369 -9.182 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.599 -5.542 -10.486 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.537 -5.537 -8.890 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.419 -6.746 -7.978 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.002 -7.428 -9.021 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.798 -8.539 -10.379 1.00 0.00 H new ATOM 177 N CYS A 15 -0.961 -3.160 -7.864 1.00 0.00 N ATOM 178 CA CYS A 15 0.198 -2.278 -7.922 1.00 0.00 C ATOM 179 C CYS A 15 1.425 -3.025 -8.439 1.00 0.00 C ATOM 180 O CYS A 15 1.936 -3.930 -7.780 1.00 0.00 O ATOM 181 CB CYS A 15 0.489 -1.692 -6.539 1.00 0.00 C ATOM 182 SG CYS A 15 1.925 -0.572 -6.493 1.00 0.00 S ATOM 0 H CYS A 15 -1.134 -3.569 -6.946 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.029 -1.466 -8.613 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.392 -1.151 -6.193 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.657 -2.509 -5.838 1.00 0.00 H new ATOM 0 HG CYS A 15 1.514 0.661 -6.518 1.00 0.00 H new ATOM 187 N SER A 16 1.892 -2.638 -9.622 1.00 0.00 N ATOM 188 CA SER A 16 3.056 -3.273 -10.229 1.00 0.00 C ATOM 189 C SER A 16 4.336 -2.860 -9.509 1.00 0.00 C ATOM 190 O SER A 16 5.202 -3.691 -9.237 1.00 0.00 O ATOM 191 CB SER A 16 3.149 -2.905 -11.711 1.00 0.00 C ATOM 192 OG SER A 16 3.805 -3.921 -12.449 1.00 0.00 O ATOM 0 H SER A 16 1.482 -1.888 -10.179 1.00 0.00 H new ATOM 0 HA SER A 16 2.940 -4.353 -10.137 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.148 -2.748 -12.113 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.689 -1.965 -11.822 1.00 0.00 H new ATOM 0 HG SER A 16 3.850 -3.662 -13.393 1.00 0.00 H new ATOM 198 N GLU A 17 4.448 -1.571 -9.205 1.00 0.00 N ATOM 199 CA GLU A 17 5.623 -1.048 -8.518 1.00 0.00 C ATOM 200 C GLU A 17 6.160 -2.060 -7.511 1.00 0.00 C ATOM 201 O GLU A 17 7.367 -2.294 -7.432 1.00 0.00 O ATOM 202 CB GLU A 17 5.283 0.264 -7.807 1.00 0.00 C ATOM 203 CG GLU A 17 5.360 1.483 -8.710 1.00 0.00 C ATOM 204 CD GLU A 17 4.674 1.265 -10.045 1.00 0.00 C ATOM 205 OE1 GLU A 17 3.427 1.193 -10.066 1.00 0.00 O ATOM 206 OE2 GLU A 17 5.383 1.166 -11.068 1.00 0.00 O ATOM 0 H GLU A 17 3.740 -0.870 -9.423 1.00 0.00 H new ATOM 0 HA GLU A 17 6.395 -0.860 -9.264 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.278 0.193 -7.392 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.965 0.400 -6.968 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.902 2.334 -8.205 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.406 1.739 -8.881 1.00 0.00 H new ATOM 213 N CYS A 18 5.256 -2.659 -6.742 1.00 0.00 N ATOM 214 CA CYS A 18 5.637 -3.645 -5.739 1.00 0.00 C ATOM 215 C CYS A 18 4.954 -4.984 -6.006 1.00 0.00 C ATOM 216 O CYS A 18 5.598 -6.032 -6.008 1.00 0.00 O ATOM 217 CB CYS A 18 5.276 -3.146 -4.339 1.00 0.00 C ATOM 218 SG CYS A 18 3.514 -2.732 -4.129 1.00 0.00 S ATOM 0 H CYS A 18 4.254 -2.478 -6.795 1.00 0.00 H new ATOM 0 HA CYS A 18 6.716 -3.789 -5.799 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.548 -3.910 -3.611 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.875 -2.264 -4.114 1.00 0.00 H new ATOM 0 HG CYS A 18 3.137 -1.939 -5.088 1.00 0.00 H new ATOM 223 N GLY A 19 3.644 -4.939 -6.230 1.00 0.00 N ATOM 224 CA GLY A 19 2.895 -6.154 -6.495 1.00 0.00 C ATOM 225 C GLY A 19 1.859 -6.440 -5.426 1.00 0.00 C ATOM 226 O GLY A 19 1.839 -7.526 -4.846 1.00 0.00 O ATOM 0 H GLY A 19 3.088 -4.084 -6.233 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.400 -6.069 -7.463 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.585 -6.995 -6.563 1.00 0.00 H new ATOM 230 N LYS A 20 0.997 -5.464 -5.162 1.00 0.00 N ATOM 231 CA LYS A 20 -0.046 -5.615 -4.156 1.00 0.00 C ATOM 232 C LYS A 20 -1.430 -5.451 -4.777 1.00 0.00 C ATOM 233 O LYS A 20 -1.680 -4.497 -5.513 1.00 0.00 O ATOM 234 CB LYS A 20 0.146 -4.592 -3.034 1.00 0.00 C ATOM 235 CG LYS A 20 -0.514 -4.992 -1.726 1.00 0.00 C ATOM 236 CD LYS A 20 -0.314 -3.934 -0.654 1.00 0.00 C ATOM 237 CE LYS A 20 -0.291 -4.547 0.738 1.00 0.00 C ATOM 238 NZ LYS A 20 -1.664 -4.751 1.277 1.00 0.00 N ATOM 0 H LYS A 20 1.001 -4.559 -5.632 1.00 0.00 H new ATOM 0 HA LYS A 20 0.029 -6.620 -3.740 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.213 -4.448 -2.864 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.258 -3.632 -3.356 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.580 -5.149 -1.889 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.100 -5.941 -1.384 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.621 -3.404 -0.835 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.115 -3.197 -0.715 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.232 -5.503 0.705 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.271 -3.899 1.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.605 -5.170 2.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.155 -3.836 1.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.192 -5.390 0.649 1.00 0.00 H new ATOM 252 N SER A 21 -2.325 -6.386 -4.475 1.00 0.00 N ATOM 253 CA SER A 21 -3.682 -6.345 -5.006 1.00 0.00 C ATOM 254 C SER A 21 -4.626 -5.647 -4.031 1.00 0.00 C ATOM 255 O SER A 21 -4.585 -5.893 -2.826 1.00 0.00 O ATOM 256 CB SER A 21 -4.183 -7.762 -5.292 1.00 0.00 C ATOM 257 OG SER A 21 -5.470 -7.738 -5.884 1.00 0.00 O ATOM 0 H SER A 21 -2.135 -7.181 -3.865 1.00 0.00 H new ATOM 0 HA SER A 21 -3.665 -5.778 -5.937 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.484 -8.271 -5.955 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.217 -8.333 -4.364 1.00 0.00 H new ATOM 0 HG SER A 21 -5.767 -8.655 -6.058 1.00 0.00 H new ATOM 263 N PHE A 22 -5.476 -4.775 -4.563 1.00 0.00 N ATOM 264 CA PHE A 22 -6.430 -4.040 -3.742 1.00 0.00 C ATOM 265 C PHE A 22 -7.855 -4.241 -4.251 1.00 0.00 C ATOM 266 O PHE A 22 -8.069 -4.821 -5.316 1.00 0.00 O ATOM 267 CB PHE A 22 -6.085 -2.549 -3.733 1.00 0.00 C ATOM 268 CG PHE A 22 -4.653 -2.268 -3.380 1.00 0.00 C ATOM 269 CD1 PHE A 22 -3.639 -2.517 -4.291 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.320 -1.754 -2.137 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.320 -2.259 -3.970 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.002 -1.493 -1.811 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.001 -1.747 -2.727 1.00 0.00 C ATOM 0 H PHE A 22 -5.523 -4.560 -5.559 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.369 -4.426 -2.725 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.298 -2.129 -4.716 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.733 -2.038 -3.021 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.883 -2.918 -5.264 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.098 -1.555 -1.415 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.540 -2.457 -4.690 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.756 -1.090 -0.840 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.971 -1.546 -2.473 1.00 0.00 H new ATOM 283 N SER A 23 -8.825 -3.757 -3.483 1.00 0.00 N ATOM 284 CA SER A 23 -10.230 -3.887 -3.853 1.00 0.00 C ATOM 285 C SER A 23 -10.913 -2.523 -3.880 1.00 0.00 C ATOM 286 O SER A 23 -12.026 -2.363 -3.380 1.00 0.00 O ATOM 287 CB SER A 23 -10.954 -4.813 -2.874 1.00 0.00 C ATOM 288 OG SER A 23 -12.192 -5.251 -3.406 1.00 0.00 O ATOM 0 H SER A 23 -8.664 -3.271 -2.601 1.00 0.00 H new ATOM 0 HA SER A 23 -10.278 -4.318 -4.853 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.325 -5.675 -2.651 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.124 -4.291 -1.933 1.00 0.00 H new ATOM 0 HG SER A 23 -12.742 -4.474 -3.639 1.00 0.00 H new ATOM 294 N GLY A 24 -10.236 -1.541 -4.468 1.00 0.00 N ATOM 295 CA GLY A 24 -10.792 -0.202 -4.549 1.00 0.00 C ATOM 296 C GLY A 24 -9.930 0.734 -5.373 1.00 0.00 C ATOM 297 O GLY A 24 -8.820 1.082 -4.970 1.00 0.00 O ATOM 0 H GLY A 24 -9.313 -1.648 -4.889 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.789 -0.252 -4.986 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -10.904 0.203 -3.543 1.00 0.00 H new ATOM 301 N SER A 25 -10.441 1.142 -6.530 1.00 0.00 N ATOM 302 CA SER A 25 -9.708 2.039 -7.415 1.00 0.00 C ATOM 303 C SER A 25 -8.996 3.127 -6.618 1.00 0.00 C ATOM 304 O SER A 25 -7.774 3.264 -6.685 1.00 0.00 O ATOM 305 CB SER A 25 -10.657 2.675 -8.432 1.00 0.00 C ATOM 306 OG SER A 25 -11.774 3.264 -7.788 1.00 0.00 O ATOM 0 H SER A 25 -11.360 0.866 -6.876 1.00 0.00 H new ATOM 0 HA SER A 25 -8.958 1.452 -7.946 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.124 3.432 -9.008 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.998 1.918 -9.139 1.00 0.00 H new ATOM 0 HG SER A 25 -12.365 3.665 -8.459 1.00 0.00 H new ATOM 312 N TYR A 26 -9.769 3.899 -5.862 1.00 0.00 N ATOM 313 CA TYR A 26 -9.214 4.978 -5.053 1.00 0.00 C ATOM 314 C TYR A 26 -8.157 4.447 -4.089 1.00 0.00 C ATOM 315 O TYR A 26 -7.036 4.954 -4.040 1.00 0.00 O ATOM 316 CB TYR A 26 -10.326 5.681 -4.271 1.00 0.00 C ATOM 317 CG TYR A 26 -10.008 7.118 -3.927 1.00 0.00 C ATOM 318 CD1 TYR A 26 -9.064 7.429 -2.957 1.00 0.00 C ATOM 319 CD2 TYR A 26 -10.652 8.167 -4.574 1.00 0.00 C ATOM 320 CE1 TYR A 26 -8.771 8.741 -2.639 1.00 0.00 C ATOM 321 CE2 TYR A 26 -10.365 9.482 -4.263 1.00 0.00 C ATOM 322 CZ TYR A 26 -9.424 9.764 -3.295 1.00 0.00 C ATOM 323 OH TYR A 26 -9.134 11.072 -2.982 1.00 0.00 O ATOM 0 H TYR A 26 -10.782 3.798 -5.793 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.741 5.695 -5.724 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -11.245 5.651 -4.856 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.516 5.129 -3.350 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -8.550 6.631 -2.442 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -11.389 7.950 -5.333 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.035 8.965 -1.881 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -10.875 10.285 -4.775 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.680 11.669 -3.535 1.00 0.00 H new ATOM 333 N ARG A 27 -8.523 3.424 -3.325 1.00 0.00 N ATOM 334 CA ARG A 27 -7.608 2.824 -2.361 1.00 0.00 C ATOM 335 C ARG A 27 -6.211 2.679 -2.957 1.00 0.00 C ATOM 336 O ARG A 27 -5.230 3.164 -2.391 1.00 0.00 O ATOM 337 CB ARG A 27 -8.128 1.456 -1.915 1.00 0.00 C ATOM 338 CG ARG A 27 -7.666 1.053 -0.524 1.00 0.00 C ATOM 339 CD ARG A 27 -8.555 1.653 0.554 1.00 0.00 C ATOM 340 NE ARG A 27 -8.377 0.989 1.842 1.00 0.00 N ATOM 341 CZ ARG A 27 -7.389 1.271 2.684 1.00 0.00 C ATOM 342 NH1 ARG A 27 -6.495 2.200 2.376 1.00 0.00 N ATOM 343 NH2 ARG A 27 -7.294 0.623 3.838 1.00 0.00 N ATOM 0 H ARG A 27 -9.447 2.993 -3.354 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.549 3.483 -1.494 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -9.218 1.466 -1.938 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.801 0.701 -2.630 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.671 -0.034 -0.438 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.637 1.380 -0.372 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.331 2.714 0.659 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.598 1.576 0.248 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.048 0.269 2.110 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.564 2.701 1.490 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.738 2.414 3.025 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.980 -0.092 4.079 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.535 0.840 4.484 1.00 0.00 H new ATOM 357 N LEU A 28 -6.127 2.008 -4.100 1.00 0.00 N ATOM 358 CA LEU A 28 -4.850 1.799 -4.773 1.00 0.00 C ATOM 359 C LEU A 28 -4.008 3.070 -4.752 1.00 0.00 C ATOM 360 O LEU A 28 -2.821 3.037 -4.426 1.00 0.00 O ATOM 361 CB LEU A 28 -5.079 1.350 -6.217 1.00 0.00 C ATOM 362 CG LEU A 28 -3.822 1.039 -7.031 1.00 0.00 C ATOM 363 CD1 LEU A 28 -3.334 -0.372 -6.742 1.00 0.00 C ATOM 364 CD2 LEU A 28 -4.092 1.217 -8.518 1.00 0.00 C ATOM 0 H LEU A 28 -6.928 1.599 -4.581 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.310 1.018 -4.237 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.709 0.460 -6.204 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.639 2.129 -6.734 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.040 1.739 -6.737 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.439 -0.575 -7.330 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.100 -0.466 -5.682 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.112 -1.088 -7.007 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.187 0.992 -9.082 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.889 0.541 -8.826 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.394 2.246 -8.712 1.00 0.00 H new ATOM 376 N THR A 29 -4.631 4.193 -5.098 1.00 0.00 N ATOM 377 CA THR A 29 -3.940 5.476 -5.118 1.00 0.00 C ATOM 378 C THR A 29 -3.280 5.765 -3.774 1.00 0.00 C ATOM 379 O THR A 29 -2.117 6.162 -3.718 1.00 0.00 O ATOM 380 CB THR A 29 -4.903 6.627 -5.463 1.00 0.00 C ATOM 381 OG1 THR A 29 -5.663 6.297 -6.631 1.00 0.00 O ATOM 382 CG2 THR A 29 -4.138 7.921 -5.698 1.00 0.00 C ATOM 0 H THR A 29 -5.613 4.239 -5.368 1.00 0.00 H new ATOM 0 HA THR A 29 -3.173 5.411 -5.890 1.00 0.00 H new ATOM 0 HB THR A 29 -5.578 6.771 -4.620 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.274 7.033 -6.843 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.839 8.719 -5.940 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.584 8.185 -4.797 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.441 7.787 -6.526 1.00 0.00 H new ATOM 390 N GLN A 30 -4.031 5.564 -2.696 1.00 0.00 N ATOM 391 CA GLN A 30 -3.517 5.804 -1.353 1.00 0.00 C ATOM 392 C GLN A 30 -2.205 5.059 -1.130 1.00 0.00 C ATOM 393 O GLN A 30 -1.221 5.638 -0.670 1.00 0.00 O ATOM 394 CB GLN A 30 -4.546 5.373 -0.306 1.00 0.00 C ATOM 395 CG GLN A 30 -5.772 6.271 -0.252 1.00 0.00 C ATOM 396 CD GLN A 30 -6.688 5.937 0.909 1.00 0.00 C ATOM 397 OE1 GLN A 30 -7.006 4.772 1.149 1.00 0.00 O ATOM 398 NE2 GLN A 30 -7.120 6.961 1.636 1.00 0.00 N ATOM 0 H GLN A 30 -4.996 5.236 -2.726 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.329 6.873 -1.249 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.863 4.352 -0.519 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.071 5.361 0.675 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.453 7.310 -0.171 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.327 6.179 -1.186 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.831 7.911 1.401 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.741 6.798 2.429 1.00 0.00 H new ATOM 407 N HIS A 31 -2.198 3.771 -1.460 1.00 0.00 N ATOM 408 CA HIS A 31 -1.006 2.947 -1.296 1.00 0.00 C ATOM 409 C HIS A 31 0.119 3.431 -2.206 1.00 0.00 C ATOM 410 O HIS A 31 1.233 3.685 -1.749 1.00 0.00 O ATOM 411 CB HIS A 31 -1.328 1.483 -1.598 1.00 0.00 C ATOM 412 CG HIS A 31 -0.141 0.690 -2.051 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.539 -0.183 -1.229 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.486 0.641 -3.250 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.534 -0.734 -1.902 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.523 -0.251 -3.131 1.00 0.00 N ATOM 0 H HIS A 31 -3.004 3.276 -1.842 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.674 3.033 -0.261 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.745 1.019 -0.704 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.098 1.440 -2.368 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.220 1.200 -4.135 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.236 -1.456 -1.513 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.179 -0.500 -3.872 1.00 0.00 H new ATOM 424 N TRP A 32 -0.181 3.556 -3.494 1.00 0.00 N ATOM 425 CA TRP A 32 0.805 4.009 -4.468 1.00 0.00 C ATOM 426 C TRP A 32 1.663 5.131 -3.892 1.00 0.00 C ATOM 427 O TRP A 32 2.855 5.226 -4.187 1.00 0.00 O ATOM 428 CB TRP A 32 0.111 4.485 -5.745 1.00 0.00 C ATOM 429 CG TRP A 32 -0.085 3.396 -6.756 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.649 2.171 -6.542 1.00 0.00 C ATOM 431 CD2 TRP A 32 0.285 3.434 -8.138 1.00 0.00 C ATOM 432 NE1 TRP A 32 -0.652 1.445 -7.709 1.00 0.00 N ATOM 433 CE2 TRP A 32 -0.085 2.198 -8.703 1.00 0.00 C ATOM 434 CE3 TRP A 32 0.890 4.393 -8.955 1.00 0.00 C ATOM 435 CZ2 TRP A 32 0.132 1.898 -10.045 1.00 0.00 C ATOM 436 CZ3 TRP A 32 1.106 4.094 -10.287 1.00 0.00 C ATOM 437 CH2 TRP A 32 0.727 2.855 -10.821 1.00 0.00 C ATOM 0 H TRP A 32 -1.099 3.350 -3.888 1.00 0.00 H new ATOM 0 HA TRP A 32 1.454 3.167 -4.709 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.859 4.909 -5.486 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.700 5.285 -6.193 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -1.036 1.824 -5.595 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.017 0.499 -7.817 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.184 5.351 -8.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.159 0.944 -10.459 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 1.575 4.827 -10.927 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.908 2.651 -11.866 1.00 0.00 H new ATOM 448 N ILE A 33 1.050 5.977 -3.071 1.00 0.00 N ATOM 449 CA ILE A 33 1.759 7.090 -2.454 1.00 0.00 C ATOM 450 C ILE A 33 3.162 6.678 -2.023 1.00 0.00 C ATOM 451 O ILE A 33 4.133 7.399 -2.255 1.00 0.00 O ATOM 452 CB ILE A 33 0.997 7.634 -1.231 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.377 8.159 -1.650 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.804 8.730 -0.549 1.00 0.00 C ATOM 455 CD1 ILE A 33 -1.219 8.644 -0.491 1.00 0.00 C ATOM 0 H ILE A 33 0.064 5.912 -2.818 1.00 0.00 H new ATOM 0 HA ILE A 33 1.829 7.875 -3.207 1.00 0.00 H new ATOM 0 HB ILE A 33 0.852 6.820 -0.520 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -0.244 8.977 -2.359 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.915 7.368 -2.173 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.253 9.105 0.313 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.761 8.326 -0.220 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.977 9.545 -1.251 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.179 9.002 -0.863 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.384 7.824 0.208 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -0.702 9.457 0.019 1.00 0.00 H new ATOM 467 N THR A 34 3.263 5.511 -1.395 1.00 0.00 N ATOM 468 CA THR A 34 4.548 5.001 -0.932 1.00 0.00 C ATOM 469 C THR A 34 5.618 5.150 -2.006 1.00 0.00 C ATOM 470 O THR A 34 6.750 5.540 -1.719 1.00 0.00 O ATOM 471 CB THR A 34 4.449 3.519 -0.523 1.00 0.00 C ATOM 472 OG1 THR A 34 5.663 3.105 0.115 1.00 0.00 O ATOM 473 CG2 THR A 34 4.182 2.640 -1.736 1.00 0.00 C ATOM 0 H THR A 34 2.470 4.901 -1.195 1.00 0.00 H new ATOM 0 HA THR A 34 4.828 5.593 -0.061 1.00 0.00 H new ATOM 0 HB THR A 34 3.618 3.411 0.174 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.592 2.162 0.373 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.116 1.598 -1.423 1.00 0.00 H new ATOM 0 HG22 THR A 34 3.243 2.939 -2.202 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.995 2.753 -2.453 1.00 0.00 H new ATOM 481 N HIS A 35 5.254 4.837 -3.246 1.00 0.00 N ATOM 482 CA HIS A 35 6.184 4.938 -4.365 1.00 0.00 C ATOM 483 C HIS A 35 6.354 6.390 -4.801 1.00 0.00 C ATOM 484 O HIS A 35 7.454 6.821 -5.148 1.00 0.00 O ATOM 485 CB HIS A 35 5.693 4.094 -5.541 1.00 0.00 C ATOM 486 CG HIS A 35 5.370 2.679 -5.170 1.00 0.00 C ATOM 487 ND1 HIS A 35 6.301 1.807 -4.647 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.210 1.987 -5.248 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.728 0.639 -4.420 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.458 0.721 -4.776 1.00 0.00 N ATOM 0 H HIS A 35 4.322 4.511 -3.501 1.00 0.00 H new ATOM 0 HA HIS A 35 7.152 4.561 -4.036 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.805 4.561 -5.967 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.456 4.092 -6.319 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.280 2.029 -4.464 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.265 2.360 -5.613 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.215 -0.235 -4.013 1.00 0.00 H new ATOM 498 N THR A 36 5.257 7.141 -4.781 1.00 0.00 N ATOM 499 CA THR A 36 5.285 8.544 -5.176 1.00 0.00 C ATOM 500 C THR A 36 6.533 9.240 -4.647 1.00 0.00 C ATOM 501 O THR A 36 7.147 10.049 -5.343 1.00 0.00 O ATOM 502 CB THR A 36 4.039 9.294 -4.669 1.00 0.00 C ATOM 503 OG1 THR A 36 2.851 8.623 -5.106 1.00 0.00 O ATOM 504 CG2 THR A 36 4.030 10.730 -5.172 1.00 0.00 C ATOM 0 H THR A 36 4.339 6.801 -4.496 1.00 0.00 H new ATOM 0 HA THR A 36 5.296 8.565 -6.266 1.00 0.00 H new ATOM 0 HB THR A 36 4.068 9.307 -3.579 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.070 9.185 -4.918 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.141 11.240 -4.801 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.920 11.247 -4.814 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.022 10.734 -6.262 1.00 0.00 H new