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 130:sc= -0.225 USER MOD Set 1.2: A 18 CYS SG : rot -47:sc= 0.481 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -5.36! C(o=-5.6!,f=-6.5!) USER MOD Set 1.4: A 34 THR OG1 : rot -73:sc= 1.03 USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.51 K(o=-5.6,f=-6.3) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.4) 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 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.00143 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -50:sc= 1.12 USER MOD Single : A 30 GLN : amide:sc= -0.587 K(o=-0.59,f=-0.013) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 139 N TYR A 13 -7.482 -4.289 -10.303 1.00 0.00 N ATOM 140 CA TYR A 13 -6.663 -3.300 -9.612 1.00 0.00 C ATOM 141 C TYR A 13 -5.468 -3.961 -8.933 1.00 0.00 C ATOM 142 O TYR A 13 -5.561 -4.417 -7.794 1.00 0.00 O ATOM 143 CB TYR A 13 -7.500 -2.548 -8.576 1.00 0.00 C ATOM 144 CG TYR A 13 -8.600 -1.706 -9.182 1.00 0.00 C ATOM 145 CD1 TYR A 13 -8.360 -0.398 -9.583 1.00 0.00 C ATOM 146 CD2 TYR A 13 -9.880 -2.219 -9.353 1.00 0.00 C ATOM 147 CE1 TYR A 13 -9.362 0.375 -10.137 1.00 0.00 C ATOM 148 CE2 TYR A 13 -10.888 -1.454 -9.907 1.00 0.00 C ATOM 149 CZ TYR A 13 -10.625 -0.157 -10.297 1.00 0.00 C ATOM 150 OH TYR A 13 -11.625 0.609 -10.849 1.00 0.00 O ATOM 0 HA TYR A 13 -6.291 -2.592 -10.353 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.942 -3.268 -7.887 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.844 -1.906 -7.988 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.373 0.022 -9.460 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -10.090 -3.233 -9.048 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.158 1.390 -10.443 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.877 -1.869 -10.034 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.452 0.085 -10.892 1.00 0.00 H new ATOM 160 N GLN A 14 -4.345 -4.009 -9.642 1.00 0.00 N ATOM 161 CA GLN A 14 -3.130 -4.614 -9.109 1.00 0.00 C ATOM 162 C GLN A 14 -1.960 -3.638 -9.177 1.00 0.00 C ATOM 163 O GLN A 14 -1.576 -3.187 -10.257 1.00 0.00 O ATOM 164 CB GLN A 14 -2.790 -5.891 -9.881 1.00 0.00 C ATOM 165 CG GLN A 14 -1.497 -6.549 -9.428 1.00 0.00 C ATOM 166 CD GLN A 14 -1.383 -7.989 -9.887 1.00 0.00 C ATOM 167 OE1 GLN A 14 -2.271 -8.509 -10.565 1.00 0.00 O ATOM 168 NE2 GLN A 14 -0.287 -8.643 -9.521 1.00 0.00 N ATOM 0 H GLN A 14 -4.251 -3.636 -10.587 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.308 -4.866 -8.064 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.608 -6.602 -9.769 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.715 -5.655 -10.943 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.650 -5.981 -9.813 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.437 -6.513 -8.340 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.423 -8.174 -8.959 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.155 -9.615 -9.802 1.00 0.00 H new ATOM 177 N CYS A 15 -1.397 -3.316 -8.018 1.00 0.00 N ATOM 178 CA CYS A 15 -0.271 -2.392 -7.944 1.00 0.00 C ATOM 179 C CYS A 15 0.975 -3.003 -8.578 1.00 0.00 C ATOM 180 O CYS A 15 1.499 -4.008 -8.097 1.00 0.00 O ATOM 181 CB CYS A 15 0.014 -2.018 -6.489 1.00 0.00 C ATOM 182 SG CYS A 15 1.470 -0.946 -6.269 1.00 0.00 S ATOM 0 H CYS A 15 -1.702 -3.681 -7.116 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.535 -1.491 -8.498 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.860 -1.515 -6.076 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.158 -2.931 -5.912 1.00 0.00 H new ATOM 0 HG CYS A 15 1.151 0.073 -5.528 1.00 0.00 H new ATOM 187 N SER A 16 1.445 -2.388 -9.659 1.00 0.00 N ATOM 188 CA SER A 16 2.628 -2.873 -10.360 1.00 0.00 C ATOM 189 C SER A 16 3.902 -2.438 -9.642 1.00 0.00 C ATOM 190 O SER A 16 4.857 -3.206 -9.531 1.00 0.00 O ATOM 191 CB SER A 16 2.639 -2.357 -11.801 1.00 0.00 C ATOM 192 OG SER A 16 1.953 -3.246 -12.666 1.00 0.00 O ATOM 0 H SER A 16 1.025 -1.553 -10.068 1.00 0.00 H new ATOM 0 HA SER A 16 2.593 -3.962 -10.371 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.173 -1.373 -11.842 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.668 -2.237 -12.140 1.00 0.00 H new ATOM 0 HG SER A 16 1.973 -2.893 -13.580 1.00 0.00 H new ATOM 198 N GLU A 17 3.907 -1.200 -9.157 1.00 0.00 N ATOM 199 CA GLU A 17 5.063 -0.662 -8.450 1.00 0.00 C ATOM 200 C GLU A 17 5.751 -1.748 -7.627 1.00 0.00 C ATOM 201 O GLU A 17 6.948 -1.993 -7.780 1.00 0.00 O ATOM 202 CB GLU A 17 4.641 0.493 -7.540 1.00 0.00 C ATOM 203 CG GLU A 17 4.517 1.823 -8.263 1.00 0.00 C ATOM 204 CD GLU A 17 5.862 2.467 -8.536 1.00 0.00 C ATOM 205 OE1 GLU A 17 6.636 1.905 -9.339 1.00 0.00 O ATOM 206 OE2 GLU A 17 6.142 3.532 -7.947 1.00 0.00 O ATOM 0 H GLU A 17 3.124 -0.552 -9.241 1.00 0.00 H new ATOM 0 HA GLU A 17 5.769 -0.290 -9.192 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.684 0.250 -7.078 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.368 0.594 -6.734 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.993 1.672 -9.207 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.908 2.502 -7.665 1.00 0.00 H new ATOM 213 N CYS A 18 4.986 -2.394 -6.755 1.00 0.00 N ATOM 214 CA CYS A 18 5.520 -3.453 -5.906 1.00 0.00 C ATOM 215 C CYS A 18 4.956 -4.811 -6.311 1.00 0.00 C ATOM 216 O CYS A 18 5.697 -5.779 -6.475 1.00 0.00 O ATOM 217 CB CYS A 18 5.195 -3.170 -4.438 1.00 0.00 C ATOM 218 SG CYS A 18 3.415 -2.996 -4.091 1.00 0.00 S ATOM 0 H CYS A 18 3.994 -2.203 -6.617 1.00 0.00 H new ATOM 0 HA CYS A 18 6.602 -3.477 -6.034 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.596 -3.978 -3.826 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.705 -2.256 -4.134 1.00 0.00 H new ATOM 0 HG CYS A 18 2.878 -2.201 -4.968 1.00 0.00 H new ATOM 223 N GLY A 19 3.637 -4.875 -6.471 1.00 0.00 N ATOM 224 CA GLY A 19 2.996 -6.119 -6.855 1.00 0.00 C ATOM 225 C GLY A 19 1.995 -6.598 -5.823 1.00 0.00 C ATOM 226 O GLY A 19 2.011 -7.764 -5.426 1.00 0.00 O ATOM 0 H GLY A 19 3.002 -4.088 -6.341 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.491 -5.984 -7.811 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.757 -6.886 -7.002 1.00 0.00 H new ATOM 230 N LYS A 20 1.122 -5.698 -5.385 1.00 0.00 N ATOM 231 CA LYS A 20 0.109 -6.034 -4.391 1.00 0.00 C ATOM 232 C LYS A 20 -1.294 -5.833 -4.955 1.00 0.00 C ATOM 233 O LYS A 20 -1.471 -5.197 -5.994 1.00 0.00 O ATOM 234 CB LYS A 20 0.293 -5.179 -3.136 1.00 0.00 C ATOM 235 CG LYS A 20 -0.269 -5.817 -1.877 1.00 0.00 C ATOM 236 CD LYS A 20 0.048 -4.989 -0.643 1.00 0.00 C ATOM 237 CE LYS A 20 -0.950 -5.251 0.475 1.00 0.00 C ATOM 238 NZ LYS A 20 -0.671 -6.533 1.179 1.00 0.00 N ATOM 0 H LYS A 20 1.095 -4.729 -5.703 1.00 0.00 H new ATOM 0 HA LYS A 20 0.229 -7.085 -4.128 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.356 -4.985 -2.991 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.189 -4.214 -3.290 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.349 -5.927 -1.975 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.144 -6.819 -1.760 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.055 -5.222 -0.296 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.037 -3.930 -0.901 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.918 -4.429 1.191 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.959 -5.275 0.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.373 -6.675 1.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.727 -7.320 0.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.282 -6.501 1.594 1.00 0.00 H new ATOM 252 N SER A 21 -2.289 -6.379 -4.263 1.00 0.00 N ATOM 253 CA SER A 21 -3.676 -6.262 -4.696 1.00 0.00 C ATOM 254 C SER A 21 -4.448 -5.302 -3.795 1.00 0.00 C ATOM 255 O SER A 21 -4.171 -5.197 -2.600 1.00 0.00 O ATOM 256 CB SER A 21 -4.351 -7.635 -4.695 1.00 0.00 C ATOM 257 OG SER A 21 -4.510 -8.123 -3.374 1.00 0.00 O ATOM 0 H SER A 21 -2.160 -6.907 -3.400 1.00 0.00 H new ATOM 0 HA SER A 21 -3.681 -5.864 -5.711 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.325 -7.566 -5.180 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.754 -8.338 -5.277 1.00 0.00 H new ATOM 0 HG SER A 21 -4.945 -9.001 -3.400 1.00 0.00 H new ATOM 263 N PHE A 22 -5.417 -4.604 -4.378 1.00 0.00 N ATOM 264 CA PHE A 22 -6.229 -3.652 -3.629 1.00 0.00 C ATOM 265 C PHE A 22 -7.683 -3.699 -4.087 1.00 0.00 C ATOM 266 O PHE A 22 -7.967 -3.828 -5.278 1.00 0.00 O ATOM 267 CB PHE A 22 -5.675 -2.235 -3.796 1.00 0.00 C ATOM 268 CG PHE A 22 -4.374 -2.011 -3.080 1.00 0.00 C ATOM 269 CD1 PHE A 22 -3.169 -2.310 -3.696 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.356 -1.502 -1.792 1.00 0.00 C ATOM 271 CE1 PHE A 22 -1.970 -2.105 -3.040 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.159 -1.294 -1.132 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.965 -1.597 -1.756 1.00 0.00 C ATOM 0 H PHE A 22 -5.659 -4.680 -5.366 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.190 -3.928 -2.575 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.536 -2.031 -4.858 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.411 -1.520 -3.428 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.167 -2.708 -4.700 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.287 -1.265 -1.298 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.038 -2.342 -3.531 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.158 -0.895 -0.129 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.029 -1.437 -1.241 1.00 0.00 H new ATOM 283 N SER A 23 -8.602 -3.594 -3.131 1.00 0.00 N ATOM 284 CA SER A 23 -10.028 -3.630 -3.435 1.00 0.00 C ATOM 285 C SER A 23 -10.590 -2.217 -3.569 1.00 0.00 C ATOM 286 O SER A 23 -11.180 -1.681 -2.633 1.00 0.00 O ATOM 287 CB SER A 23 -10.784 -4.390 -2.344 1.00 0.00 C ATOM 288 OG SER A 23 -10.295 -5.714 -2.212 1.00 0.00 O ATOM 0 H SER A 23 -8.384 -3.483 -2.141 1.00 0.00 H new ATOM 0 HA SER A 23 -10.159 -4.147 -4.386 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.683 -3.865 -1.394 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.847 -4.414 -2.583 1.00 0.00 H new ATOM 0 HG SER A 23 -10.793 -6.178 -1.507 1.00 0.00 H new ATOM 294 N GLY A 24 -10.401 -1.621 -4.742 1.00 0.00 N ATOM 295 CA GLY A 24 -10.894 -0.277 -4.979 1.00 0.00 C ATOM 296 C GLY A 24 -9.944 0.549 -5.825 1.00 0.00 C ATOM 297 O GLY A 24 -8.753 0.249 -5.905 1.00 0.00 O ATOM 0 H GLY A 24 -9.915 -2.045 -5.532 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.863 -0.331 -5.475 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.052 0.222 -4.023 1.00 0.00 H new ATOM 301 N SER A 25 -10.473 1.591 -6.459 1.00 0.00 N ATOM 302 CA SER A 25 -9.665 2.459 -7.308 1.00 0.00 C ATOM 303 C SER A 25 -8.918 3.493 -6.472 1.00 0.00 C ATOM 304 O SER A 25 -7.716 3.697 -6.645 1.00 0.00 O ATOM 305 CB SER A 25 -10.547 3.162 -8.341 1.00 0.00 C ATOM 306 OG SER A 25 -11.647 3.804 -7.719 1.00 0.00 O ATOM 0 H SER A 25 -11.457 1.854 -6.401 1.00 0.00 H new ATOM 0 HA SER A 25 -8.933 1.840 -7.827 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.956 3.896 -8.889 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.909 2.436 -9.069 1.00 0.00 H new ATOM 0 HG SER A 25 -12.195 4.248 -8.400 1.00 0.00 H new ATOM 312 N TYR A 26 -9.638 4.144 -5.565 1.00 0.00 N ATOM 313 CA TYR A 26 -9.046 5.159 -4.703 1.00 0.00 C ATOM 314 C TYR A 26 -8.035 4.538 -3.744 1.00 0.00 C ATOM 315 O TYR A 26 -6.938 5.063 -3.554 1.00 0.00 O ATOM 316 CB TYR A 26 -10.135 5.886 -3.913 1.00 0.00 C ATOM 317 CG TYR A 26 -9.769 7.306 -3.542 1.00 0.00 C ATOM 318 CD1 TYR A 26 -10.002 8.356 -4.422 1.00 0.00 C ATOM 319 CD2 TYR A 26 -9.190 7.597 -2.314 1.00 0.00 C ATOM 320 CE1 TYR A 26 -9.669 9.655 -4.088 1.00 0.00 C ATOM 321 CE2 TYR A 26 -8.855 8.893 -1.971 1.00 0.00 C ATOM 322 CZ TYR A 26 -9.096 9.918 -2.862 1.00 0.00 C ATOM 323 OH TYR A 26 -8.762 11.210 -2.525 1.00 0.00 O ATOM 0 H TYR A 26 -10.633 3.986 -5.408 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.525 5.877 -5.336 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -11.052 5.898 -4.502 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.348 5.325 -3.003 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -10.451 8.153 -5.383 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -8.998 6.797 -1.615 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.857 10.460 -4.784 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.407 9.102 -1.011 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.370 11.223 -1.627 1.00 0.00 H new ATOM 333 N ARG A 27 -8.413 3.415 -3.142 1.00 0.00 N ATOM 334 CA ARG A 27 -7.541 2.721 -2.202 1.00 0.00 C ATOM 335 C ARG A 27 -6.156 2.505 -2.804 1.00 0.00 C ATOM 336 O ARG A 27 -5.140 2.694 -2.133 1.00 0.00 O ATOM 337 CB ARG A 27 -8.152 1.375 -1.805 1.00 0.00 C ATOM 338 CG ARG A 27 -7.394 0.666 -0.695 1.00 0.00 C ATOM 339 CD ARG A 27 -7.677 1.293 0.661 1.00 0.00 C ATOM 340 NE ARG A 27 -6.608 1.027 1.620 1.00 0.00 N ATOM 341 CZ ARG A 27 -6.692 1.317 2.914 1.00 0.00 C ATOM 342 NH1 ARG A 27 -7.790 1.880 3.400 1.00 0.00 N ATOM 343 NH2 ARG A 27 -5.677 1.045 3.724 1.00 0.00 N ATOM 0 H ARG A 27 -9.317 2.966 -3.289 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.439 3.343 -1.312 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -9.182 1.533 -1.486 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.185 0.728 -2.682 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.675 -0.387 -0.676 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.324 0.707 -0.900 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.800 2.370 0.544 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.618 0.905 1.050 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.750 0.595 1.278 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.572 2.091 2.780 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.852 2.102 4.394 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.831 0.613 3.354 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.743 1.268 4.717 1.00 0.00 H new ATOM 357 N LEU A 28 -6.122 2.107 -4.071 1.00 0.00 N ATOM 358 CA LEU A 28 -4.861 1.865 -4.763 1.00 0.00 C ATOM 359 C LEU A 28 -3.964 3.096 -4.707 1.00 0.00 C ATOM 360 O LEU A 28 -2.879 3.063 -4.125 1.00 0.00 O ATOM 361 CB LEU A 28 -5.123 1.475 -6.219 1.00 0.00 C ATOM 362 CG LEU A 28 -3.907 1.001 -7.016 1.00 0.00 C ATOM 363 CD1 LEU A 28 -3.710 -0.498 -6.847 1.00 0.00 C ATOM 364 CD2 LEU A 28 -4.062 1.357 -8.487 1.00 0.00 C ATOM 0 H LEU A 28 -6.953 1.945 -4.640 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.350 1.044 -4.260 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.873 0.684 -6.233 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.556 2.334 -6.732 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.023 1.509 -6.631 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.840 -0.818 -7.421 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.554 -0.728 -5.793 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.595 -1.024 -7.206 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.188 1.012 -9.039 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.955 0.876 -8.886 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.154 2.438 -8.592 1.00 0.00 H new ATOM 376 N THR A 29 -4.424 4.186 -5.316 1.00 0.00 N ATOM 377 CA THR A 29 -3.664 5.429 -5.335 1.00 0.00 C ATOM 378 C THR A 29 -3.137 5.773 -3.946 1.00 0.00 C ATOM 379 O THR A 29 -1.979 6.159 -3.790 1.00 0.00 O ATOM 380 CB THR A 29 -4.518 6.602 -5.853 1.00 0.00 C ATOM 381 OG1 THR A 29 -5.623 6.829 -4.971 1.00 0.00 O ATOM 382 CG2 THR A 29 -5.032 6.318 -7.256 1.00 0.00 C ATOM 0 H THR A 29 -5.319 4.232 -5.802 1.00 0.00 H new ATOM 0 HA THR A 29 -2.823 5.275 -6.011 1.00 0.00 H new ATOM 0 HB THR A 29 -3.891 7.493 -5.887 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.089 5.983 -4.806 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.632 7.160 -7.601 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.188 6.174 -7.930 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.645 5.417 -7.244 1.00 0.00 H new ATOM 390 N GLN A 30 -3.995 5.630 -2.941 1.00 0.00 N ATOM 391 CA GLN A 30 -3.615 5.926 -1.565 1.00 0.00 C ATOM 392 C GLN A 30 -2.341 5.181 -1.179 1.00 0.00 C ATOM 393 O GLN A 30 -1.460 5.735 -0.523 1.00 0.00 O ATOM 394 CB GLN A 30 -4.748 5.551 -0.608 1.00 0.00 C ATOM 395 CG GLN A 30 -5.982 6.427 -0.755 1.00 0.00 C ATOM 396 CD GLN A 30 -6.967 6.243 0.384 1.00 0.00 C ATOM 397 OE1 GLN A 30 -6.760 6.750 1.486 1.00 0.00 O ATOM 398 NE2 GLN A 30 -8.045 5.515 0.122 1.00 0.00 N ATOM 0 H GLN A 30 -4.957 5.311 -3.054 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.425 6.997 -1.490 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.028 4.511 -0.779 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.384 5.619 0.417 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.677 7.473 -0.802 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.476 6.197 -1.699 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.176 5.114 -0.806 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.743 5.357 0.849 1.00 0.00 H new ATOM 407 N HIS A 31 -2.251 3.920 -1.592 1.00 0.00 N ATOM 408 CA HIS A 31 -1.085 3.099 -1.290 1.00 0.00 C ATOM 409 C HIS A 31 0.107 3.511 -2.149 1.00 0.00 C ATOM 410 O HIS A 31 1.216 3.688 -1.644 1.00 0.00 O ATOM 411 CB HIS A 31 -1.404 1.620 -1.515 1.00 0.00 C ATOM 412 CG HIS A 31 -0.193 0.781 -1.787 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.796 0.562 -0.851 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.184 0.104 -2.896 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.730 -0.213 -1.374 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.382 -0.505 -2.614 1.00 0.00 N ATOM 0 H HIS A 31 -2.972 3.446 -2.136 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.825 3.252 -0.242 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.917 1.229 -0.636 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.095 1.529 -2.353 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.805 0.939 0.097 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.357 0.052 -3.829 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.625 -0.550 -0.873 1.00 0.00 H new ATOM 424 N TRP A 32 -0.129 3.660 -3.447 1.00 0.00 N ATOM 425 CA TRP A 32 0.926 4.050 -4.376 1.00 0.00 C ATOM 426 C TRP A 32 1.806 5.139 -3.773 1.00 0.00 C ATOM 427 O TRP A 32 3.030 5.104 -3.905 1.00 0.00 O ATOM 428 CB TRP A 32 0.319 4.537 -5.693 1.00 0.00 C ATOM 429 CG TRP A 32 -0.029 3.425 -6.635 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.811 2.338 -6.366 1.00 0.00 C ATOM 431 CD2 TRP A 32 0.396 3.290 -7.995 1.00 0.00 C ATOM 432 NE1 TRP A 32 -0.898 1.535 -7.478 1.00 0.00 N ATOM 433 CE2 TRP A 32 -0.168 2.097 -8.491 1.00 0.00 C ATOM 434 CE3 TRP A 32 1.194 4.061 -8.844 1.00 0.00 C ATOM 435 CZ2 TRP A 32 0.045 1.660 -9.796 1.00 0.00 C ATOM 436 CZ3 TRP A 32 1.405 3.625 -10.139 1.00 0.00 C ATOM 437 CH2 TRP A 32 0.831 2.434 -10.605 1.00 0.00 C ATOM 0 H TRP A 32 -1.041 3.517 -3.881 1.00 0.00 H new ATOM 0 HA TRP A 32 1.546 3.175 -4.572 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.579 5.116 -5.478 1.00 0.00 H new ATOM 0 HB3 TRP A 32 1.023 5.210 -6.182 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -1.290 2.139 -5.419 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.422 0.662 -7.539 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.638 4.981 -8.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.395 0.742 -10.157 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 2.022 4.212 -10.803 1.00 0.00 H new ATOM 0 HH2 TRP A 32 1.013 2.121 -11.623 1.00 0.00 H new ATOM 448 N ILE A 33 1.176 6.105 -3.113 1.00 0.00 N ATOM 449 CA ILE A 33 1.904 7.203 -2.489 1.00 0.00 C ATOM 450 C ILE A 33 3.207 6.715 -1.866 1.00 0.00 C ATOM 451 O ILE A 33 4.254 7.348 -2.013 1.00 0.00 O ATOM 452 CB ILE A 33 1.057 7.896 -1.405 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.203 8.505 -2.023 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.876 8.964 -0.696 1.00 0.00 C ATOM 455 CD1 ILE A 33 -1.275 8.834 -1.008 1.00 0.00 C ATOM 0 H ILE A 33 0.164 6.150 -2.997 1.00 0.00 H new ATOM 0 HA ILE A 33 2.128 7.921 -3.278 1.00 0.00 H new ATOM 0 HB ILE A 33 0.754 7.151 -0.670 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.068 9.414 -2.560 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.610 7.810 -2.757 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.264 9.445 0.067 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.746 8.504 -0.227 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.206 9.710 -1.419 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.139 9.262 -1.517 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.574 7.924 -0.487 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -0.885 9.553 -0.287 1.00 0.00 H new ATOM 467 N THR A 34 3.138 5.584 -1.171 1.00 0.00 N ATOM 468 CA THR A 34 4.312 5.010 -0.526 1.00 0.00 C ATOM 469 C THR A 34 5.502 4.979 -1.478 1.00 0.00 C ATOM 470 O THR A 34 6.593 5.440 -1.140 1.00 0.00 O ATOM 471 CB THR A 34 4.034 3.582 -0.022 1.00 0.00 C ATOM 472 OG1 THR A 34 3.718 2.726 -1.126 1.00 0.00 O ATOM 473 CG2 THR A 34 2.886 3.574 0.976 1.00 0.00 C ATOM 0 H THR A 34 2.281 5.047 -1.040 1.00 0.00 H new ATOM 0 HA THR A 34 4.549 5.648 0.326 1.00 0.00 H new ATOM 0 HB THR A 34 4.931 3.216 0.477 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.819 2.935 -1.455 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.708 2.554 1.318 1.00 0.00 H new ATOM 0 HG22 THR A 34 3.141 4.203 1.829 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.985 3.958 0.498 1.00 0.00 H new ATOM 481 N HIS A 35 5.286 4.432 -2.670 1.00 0.00 N ATOM 482 CA HIS A 35 6.342 4.341 -3.672 1.00 0.00 C ATOM 483 C HIS A 35 6.747 5.729 -4.162 1.00 0.00 C ATOM 484 O HIS A 35 7.914 5.975 -4.467 1.00 0.00 O ATOM 485 CB HIS A 35 5.881 3.486 -4.853 1.00 0.00 C ATOM 486 CG HIS A 35 5.241 2.195 -4.443 1.00 0.00 C ATOM 487 ND1 HIS A 35 5.893 1.234 -3.700 1.00 0.00 N ATOM 488 CD2 HIS A 35 3.999 1.710 -4.676 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.080 0.213 -3.495 1.00 0.00 C ATOM 490 NE2 HIS A 35 3.924 0.477 -4.077 1.00 0.00 N ATOM 0 H HIS A 35 4.390 4.045 -2.966 1.00 0.00 H new ATOM 0 HA HIS A 35 7.209 3.871 -3.209 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.173 4.059 -5.452 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.738 3.271 -5.492 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.213 2.202 -5.230 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.320 -0.685 -2.945 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.108 -0.136 -4.081 1.00 0.00 H new ATOM 498 N THR A 36 5.774 6.632 -4.235 1.00 0.00 N ATOM 499 CA THR A 36 6.028 7.994 -4.689 1.00 0.00 C ATOM 500 C THR A 36 7.120 8.656 -3.856 1.00 0.00 C ATOM 501 O THR A 36 8.041 9.268 -4.396 1.00 0.00 O ATOM 502 CB THR A 36 4.753 8.855 -4.623 1.00 0.00 C ATOM 503 OG1 THR A 36 3.729 8.278 -5.440 1.00 0.00 O ATOM 504 CG2 THR A 36 5.036 10.277 -5.084 1.00 0.00 C ATOM 0 H THR A 36 4.803 6.445 -3.986 1.00 0.00 H new ATOM 0 HA THR A 36 6.357 7.926 -5.726 1.00 0.00 H new ATOM 0 HB THR A 36 4.416 8.886 -3.587 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.921 8.831 -5.391 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.121 10.866 -5.029 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.795 10.724 -4.441 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.396 10.261 -6.113 1.00 0.00 H new