USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=11 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 61:sc= 0.66 USER MOD Set 1.2: A 18 CYS SG : rot -61:sc= 0.845 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.46 K(o=1.4,f=-3.4!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.518 X(o=1.4,f=1.7) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -3.24 K(o=-3.2,f=-5!) USER MOD Single : A 16 SER OG : rot -46:sc= 0.227 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 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= -6.27! C(o=-6.3!,f=-11!) USER MOD Single : A 34 THR OG1 : rot -93:sc= 1.19 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0287 USER MOD ----------------------------------------------------------------- ATOM 139 N TYR A 13 -7.329 -3.837 -10.050 1.00 0.00 N ATOM 140 CA TYR A 13 -6.377 -2.805 -9.656 1.00 0.00 C ATOM 141 C TYR A 13 -5.187 -3.414 -8.921 1.00 0.00 C ATOM 142 O TYR A 13 -5.194 -3.527 -7.696 1.00 0.00 O ATOM 143 CB TYR A 13 -7.061 -1.763 -8.769 1.00 0.00 C ATOM 144 CG TYR A 13 -7.940 -0.800 -9.534 1.00 0.00 C ATOM 145 CD1 TYR A 13 -9.091 -1.241 -10.177 1.00 0.00 C ATOM 146 CD2 TYR A 13 -7.621 0.550 -9.615 1.00 0.00 C ATOM 147 CE1 TYR A 13 -9.898 -0.365 -10.877 1.00 0.00 C ATOM 148 CE2 TYR A 13 -8.423 1.433 -10.312 1.00 0.00 C ATOM 149 CZ TYR A 13 -9.560 0.971 -10.941 1.00 0.00 C ATOM 150 OH TYR A 13 -10.360 1.847 -11.638 1.00 0.00 O ATOM 0 HA TYR A 13 -6.011 -2.318 -10.560 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.664 -2.276 -8.020 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.299 -1.198 -8.232 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.359 -2.286 -10.128 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.731 0.915 -9.125 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.789 -0.724 -11.371 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.161 2.479 -10.364 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.982 2.749 -11.584 1.00 0.00 H new ATOM 160 N GLN A 14 -4.168 -3.803 -9.679 1.00 0.00 N ATOM 161 CA GLN A 14 -2.970 -4.401 -9.100 1.00 0.00 C ATOM 162 C GLN A 14 -1.787 -3.442 -9.186 1.00 0.00 C ATOM 163 O GLN A 14 -1.272 -3.171 -10.271 1.00 0.00 O ATOM 164 CB GLN A 14 -2.632 -5.711 -9.813 1.00 0.00 C ATOM 165 CG GLN A 14 -1.292 -6.299 -9.402 1.00 0.00 C ATOM 166 CD GLN A 14 -0.148 -5.805 -10.265 1.00 0.00 C ATOM 167 OE1 GLN A 14 0.881 -5.360 -9.756 1.00 0.00 O ATOM 168 NE2 GLN A 14 -0.322 -5.880 -11.579 1.00 0.00 N ATOM 0 H GLN A 14 -4.147 -3.715 -10.695 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.170 -4.609 -8.049 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.417 -6.439 -9.609 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.629 -5.539 -10.889 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.092 -6.045 -8.361 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.343 -7.386 -9.461 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.191 -6.256 -11.958 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.414 -5.562 -12.210 1.00 0.00 H new ATOM 177 N CYS A 15 -1.362 -2.930 -8.036 1.00 0.00 N ATOM 178 CA CYS A 15 -0.240 -2.000 -7.981 1.00 0.00 C ATOM 179 C CYS A 15 0.926 -2.503 -8.827 1.00 0.00 C ATOM 180 O CYS A 15 1.604 -3.462 -8.460 1.00 0.00 O ATOM 181 CB CYS A 15 0.214 -1.802 -6.533 1.00 0.00 C ATOM 182 SG CYS A 15 1.215 -0.303 -6.266 1.00 0.00 S ATOM 0 H CYS A 15 -1.778 -3.143 -7.129 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.573 -1.044 -8.385 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.665 -1.758 -5.891 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.792 -2.672 -6.223 1.00 0.00 H new ATOM 0 HG CYS A 15 0.513 0.748 -6.571 1.00 0.00 H new ATOM 187 N SER A 16 1.153 -1.847 -9.961 1.00 0.00 N ATOM 188 CA SER A 16 2.234 -2.230 -10.862 1.00 0.00 C ATOM 189 C SER A 16 3.551 -1.590 -10.431 1.00 0.00 C ATOM 190 O SER A 16 4.437 -1.359 -11.252 1.00 0.00 O ATOM 191 CB SER A 16 1.900 -1.819 -12.297 1.00 0.00 C ATOM 192 OG SER A 16 2.734 -2.489 -13.226 1.00 0.00 O ATOM 0 H SER A 16 0.603 -1.048 -10.277 1.00 0.00 H new ATOM 0 HA SER A 16 2.344 -3.314 -10.819 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.856 -2.047 -12.510 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.020 -0.741 -12.407 1.00 0.00 H new ATOM 0 HG SER A 16 3.664 -2.446 -12.921 1.00 0.00 H new ATOM 198 N GLU A 17 3.670 -1.308 -9.138 1.00 0.00 N ATOM 199 CA GLU A 17 4.877 -0.695 -8.598 1.00 0.00 C ATOM 200 C GLU A 17 5.561 -1.626 -7.601 1.00 0.00 C ATOM 201 O GLU A 17 6.771 -1.544 -7.387 1.00 0.00 O ATOM 202 CB GLU A 17 4.542 0.636 -7.922 1.00 0.00 C ATOM 203 CG GLU A 17 4.538 1.819 -8.876 1.00 0.00 C ATOM 204 CD GLU A 17 5.931 2.204 -9.335 1.00 0.00 C ATOM 205 OE1 GLU A 17 6.813 2.380 -8.469 1.00 0.00 O ATOM 206 OE2 GLU A 17 6.138 2.328 -10.560 1.00 0.00 O ATOM 0 H GLU A 17 2.945 -1.494 -8.445 1.00 0.00 H new ATOM 0 HA GLU A 17 5.561 -0.511 -9.426 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.563 0.558 -7.450 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.265 0.823 -7.128 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.927 1.577 -9.746 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.072 2.674 -8.386 1.00 0.00 H new ATOM 213 N CYS A 18 4.778 -2.511 -6.993 1.00 0.00 N ATOM 214 CA CYS A 18 5.306 -3.457 -6.018 1.00 0.00 C ATOM 215 C CYS A 18 4.776 -4.863 -6.283 1.00 0.00 C ATOM 216 O CYS A 18 5.502 -5.847 -6.148 1.00 0.00 O ATOM 217 CB CYS A 18 4.935 -3.020 -4.600 1.00 0.00 C ATOM 218 SG CYS A 18 3.147 -2.793 -4.335 1.00 0.00 S ATOM 0 H CYS A 18 3.775 -2.592 -7.159 1.00 0.00 H new ATOM 0 HA CYS A 18 6.392 -3.472 -6.114 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.304 -3.764 -3.894 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.446 -2.084 -4.374 1.00 0.00 H new ATOM 0 HG CYS A 18 2.705 -1.864 -5.130 1.00 0.00 H new ATOM 223 N GLY A 19 3.505 -4.950 -6.662 1.00 0.00 N ATOM 224 CA GLY A 19 2.899 -6.239 -6.940 1.00 0.00 C ATOM 225 C GLY A 19 1.802 -6.589 -5.955 1.00 0.00 C ATOM 226 O GLY A 19 1.778 -7.691 -5.406 1.00 0.00 O ATOM 0 H GLY A 19 2.884 -4.150 -6.782 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.488 -6.234 -7.950 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.667 -7.012 -6.913 1.00 0.00 H new ATOM 230 N LYS A 20 0.891 -5.649 -5.728 1.00 0.00 N ATOM 231 CA LYS A 20 -0.214 -5.862 -4.801 1.00 0.00 C ATOM 232 C LYS A 20 -1.555 -5.752 -5.520 1.00 0.00 C ATOM 233 O LYS A 20 -1.764 -4.848 -6.329 1.00 0.00 O ATOM 234 CB LYS A 20 -0.152 -4.846 -3.658 1.00 0.00 C ATOM 235 CG LYS A 20 0.716 -5.293 -2.494 1.00 0.00 C ATOM 236 CD LYS A 20 0.844 -4.204 -1.443 1.00 0.00 C ATOM 237 CE LYS A 20 2.065 -4.419 -0.562 1.00 0.00 C ATOM 238 NZ LYS A 20 1.810 -5.428 0.503 1.00 0.00 N ATOM 0 H LYS A 20 0.896 -4.732 -6.174 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.122 -6.867 -4.390 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.230 -3.901 -4.043 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.162 -4.657 -3.295 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.287 -6.187 -2.042 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.706 -5.564 -2.861 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.913 -3.232 -1.931 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.053 -4.187 -0.825 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.904 -4.744 -1.177 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.354 -3.473 -0.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.666 -5.546 1.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.026 -5.106 1.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.559 -6.338 0.066 1.00 0.00 H new ATOM 252 N SER A 21 -2.461 -6.677 -5.218 1.00 0.00 N ATOM 253 CA SER A 21 -3.781 -6.685 -5.837 1.00 0.00 C ATOM 254 C SER A 21 -4.818 -6.050 -4.915 1.00 0.00 C ATOM 255 O SER A 21 -4.959 -6.444 -3.757 1.00 0.00 O ATOM 256 CB SER A 21 -4.197 -8.116 -6.182 1.00 0.00 C ATOM 257 OG SER A 21 -3.605 -8.540 -7.398 1.00 0.00 O ATOM 0 H SER A 21 -2.305 -7.430 -4.548 1.00 0.00 H new ATOM 0 HA SER A 21 -3.728 -6.098 -6.754 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.902 -8.788 -5.376 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.282 -8.173 -6.263 1.00 0.00 H new ATOM 0 HG SER A 21 -3.885 -9.458 -7.595 1.00 0.00 H new ATOM 263 N PHE A 22 -5.541 -5.065 -5.437 1.00 0.00 N ATOM 264 CA PHE A 22 -6.564 -4.374 -4.661 1.00 0.00 C ATOM 265 C PHE A 22 -7.879 -4.308 -5.432 1.00 0.00 C ATOM 266 O PHE A 22 -7.894 -4.377 -6.661 1.00 0.00 O ATOM 267 CB PHE A 22 -6.097 -2.961 -4.305 1.00 0.00 C ATOM 268 CG PHE A 22 -4.851 -2.935 -3.468 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.890 -3.299 -2.131 1.00 0.00 C ATOM 270 CD2 PHE A 22 -3.639 -2.546 -4.017 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.745 -3.275 -1.358 1.00 0.00 C ATOM 272 CE2 PHE A 22 -2.490 -2.520 -3.249 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.543 -2.886 -1.918 1.00 0.00 C ATOM 0 H PHE A 22 -5.438 -4.727 -6.394 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.729 -4.937 -3.742 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.919 -2.403 -5.224 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.895 -2.447 -3.770 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.826 -3.605 -1.688 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.592 -2.260 -5.057 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.789 -3.560 -0.317 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.552 -2.214 -3.689 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.646 -2.868 -1.316 1.00 0.00 H new ATOM 283 N SER A 23 -8.981 -4.175 -4.701 1.00 0.00 N ATOM 284 CA SER A 23 -10.302 -4.104 -5.315 1.00 0.00 C ATOM 285 C SER A 23 -10.832 -2.673 -5.299 1.00 0.00 C ATOM 286 O SER A 23 -11.829 -2.376 -4.643 1.00 0.00 O ATOM 287 CB SER A 23 -11.277 -5.029 -4.584 1.00 0.00 C ATOM 288 OG SER A 23 -12.448 -5.245 -5.353 1.00 0.00 O ATOM 0 H SER A 23 -8.985 -4.114 -3.683 1.00 0.00 H new ATOM 0 HA SER A 23 -10.212 -4.428 -6.352 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.792 -5.983 -4.377 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.545 -4.593 -3.622 1.00 0.00 H new ATOM 0 HG SER A 23 -13.055 -5.840 -4.865 1.00 0.00 H new ATOM 294 N GLY A 24 -10.156 -1.790 -6.029 1.00 0.00 N ATOM 295 CA GLY A 24 -10.573 -0.401 -6.086 1.00 0.00 C ATOM 296 C GLY A 24 -9.442 0.528 -6.479 1.00 0.00 C ATOM 297 O GLY A 24 -8.270 0.163 -6.387 1.00 0.00 O ATOM 0 H GLY A 24 -9.328 -2.012 -6.581 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.388 -0.299 -6.802 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -10.963 -0.102 -5.113 1.00 0.00 H new ATOM 301 N SER A 25 -9.793 1.732 -6.919 1.00 0.00 N ATOM 302 CA SER A 25 -8.798 2.714 -7.333 1.00 0.00 C ATOM 303 C SER A 25 -8.227 3.451 -6.125 1.00 0.00 C ATOM 304 O SER A 25 -7.025 3.710 -6.052 1.00 0.00 O ATOM 305 CB SER A 25 -9.415 3.716 -8.311 1.00 0.00 C ATOM 306 OG SER A 25 -8.445 4.637 -8.778 1.00 0.00 O ATOM 0 H SER A 25 -10.759 2.051 -6.998 1.00 0.00 H new ATOM 0 HA SER A 25 -7.986 2.184 -7.831 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.851 3.183 -9.156 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.226 4.255 -7.821 1.00 0.00 H new ATOM 0 HG SER A 25 -8.864 5.265 -9.402 1.00 0.00 H new ATOM 312 N TYR A 26 -9.097 3.787 -5.180 1.00 0.00 N ATOM 313 CA TYR A 26 -8.682 4.497 -3.976 1.00 0.00 C ATOM 314 C TYR A 26 -7.625 3.703 -3.213 1.00 0.00 C ATOM 315 O TYR A 26 -6.508 4.176 -3.006 1.00 0.00 O ATOM 316 CB TYR A 26 -9.888 4.761 -3.073 1.00 0.00 C ATOM 317 CG TYR A 26 -9.589 5.694 -1.921 1.00 0.00 C ATOM 318 CD1 TYR A 26 -8.835 5.269 -0.834 1.00 0.00 C ATOM 319 CD2 TYR A 26 -10.060 7.001 -1.920 1.00 0.00 C ATOM 320 CE1 TYR A 26 -8.560 6.118 0.220 1.00 0.00 C ATOM 321 CE2 TYR A 26 -9.789 7.858 -0.871 1.00 0.00 C ATOM 322 CZ TYR A 26 -9.039 7.411 0.197 1.00 0.00 C ATOM 323 OH TYR A 26 -8.766 8.261 1.245 1.00 0.00 O ATOM 0 H TYR A 26 -10.095 3.579 -5.224 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.247 5.450 -4.278 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -10.694 5.184 -3.672 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.249 3.812 -2.677 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -8.458 4.257 -0.813 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -10.649 7.353 -2.754 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.973 5.771 1.058 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -10.162 8.871 -0.887 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.175 9.135 1.073 1.00 0.00 H new ATOM 333 N ARG A 27 -7.988 2.494 -2.798 1.00 0.00 N ATOM 334 CA ARG A 27 -7.072 1.634 -2.058 1.00 0.00 C ATOM 335 C ARG A 27 -5.721 1.546 -2.760 1.00 0.00 C ATOM 336 O ARG A 27 -4.700 1.261 -2.133 1.00 0.00 O ATOM 337 CB ARG A 27 -7.669 0.234 -1.901 1.00 0.00 C ATOM 338 CG ARG A 27 -8.957 0.208 -1.095 1.00 0.00 C ATOM 339 CD ARG A 27 -8.679 0.191 0.400 1.00 0.00 C ATOM 340 NE ARG A 27 -7.981 -1.024 0.813 1.00 0.00 N ATOM 341 CZ ARG A 27 -7.725 -1.329 2.080 1.00 0.00 C ATOM 342 NH1 ARG A 27 -8.108 -0.513 3.053 1.00 0.00 N ATOM 343 NH2 ARG A 27 -7.085 -2.453 2.377 1.00 0.00 N ATOM 0 H ARG A 27 -8.909 2.088 -2.961 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.921 2.071 -1.071 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.861 -0.183 -2.890 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.936 -0.413 -1.419 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.561 1.081 -1.344 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.540 -0.671 -1.368 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.080 1.062 0.667 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.620 0.272 0.945 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.674 -1.673 0.089 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.601 0.352 2.829 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.910 -0.750 4.025 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.789 -3.084 1.632 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.889 -2.686 3.350 1.00 0.00 H new ATOM 357 N LEU A 28 -5.721 1.794 -4.065 1.00 0.00 N ATOM 358 CA LEU A 28 -4.495 1.743 -4.854 1.00 0.00 C ATOM 359 C LEU A 28 -3.705 3.041 -4.718 1.00 0.00 C ATOM 360 O LEU A 28 -2.653 3.077 -4.080 1.00 0.00 O ATOM 361 CB LEU A 28 -4.822 1.483 -6.326 1.00 0.00 C ATOM 362 CG LEU A 28 -3.628 1.198 -7.238 1.00 0.00 C ATOM 363 CD1 LEU A 28 -3.289 -0.284 -7.227 1.00 0.00 C ATOM 364 CD2 LEU A 28 -3.917 1.670 -8.656 1.00 0.00 C ATOM 0 H LEU A 28 -6.556 2.032 -4.599 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.882 0.925 -4.475 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.506 0.636 -6.382 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.354 2.350 -6.718 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.767 1.749 -6.860 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.437 -0.467 -7.882 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.040 -0.593 -6.212 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.147 -0.856 -7.580 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.057 1.460 -9.292 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.791 1.146 -9.043 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.110 2.743 -8.650 1.00 0.00 H new ATOM 376 N THR A 29 -4.222 4.107 -5.321 1.00 0.00 N ATOM 377 CA THR A 29 -3.567 5.408 -5.267 1.00 0.00 C ATOM 378 C THR A 29 -3.075 5.718 -3.858 1.00 0.00 C ATOM 379 O THR A 29 -1.901 6.026 -3.655 1.00 0.00 O ATOM 380 CB THR A 29 -4.513 6.533 -5.727 1.00 0.00 C ATOM 381 OG1 THR A 29 -3.853 7.800 -5.627 1.00 0.00 O ATOM 382 CG2 THR A 29 -5.782 6.549 -4.889 1.00 0.00 C ATOM 0 H THR A 29 -5.093 4.095 -5.852 1.00 0.00 H new ATOM 0 HA THR A 29 -2.714 5.361 -5.944 1.00 0.00 H new ATOM 0 HB THR A 29 -4.785 6.347 -6.766 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.461 8.510 -5.923 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.435 7.352 -5.232 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.297 5.594 -4.991 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.525 6.713 -3.843 1.00 0.00 H new ATOM 390 N GLN A 30 -3.980 5.634 -2.888 1.00 0.00 N ATOM 391 CA GLN A 30 -3.637 5.905 -1.497 1.00 0.00 C ATOM 392 C GLN A 30 -2.395 5.124 -1.081 1.00 0.00 C ATOM 393 O GLN A 30 -1.629 5.567 -0.225 1.00 0.00 O ATOM 394 CB GLN A 30 -4.809 5.549 -0.582 1.00 0.00 C ATOM 395 CG GLN A 30 -4.847 4.082 -0.185 1.00 0.00 C ATOM 396 CD GLN A 30 -3.775 3.723 0.826 1.00 0.00 C ATOM 397 OE1 GLN A 30 -2.962 2.827 0.595 1.00 0.00 O ATOM 398 NE2 GLN A 30 -3.767 4.422 1.955 1.00 0.00 N ATOM 0 H GLN A 30 -4.956 5.380 -3.040 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.423 6.970 -1.402 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.754 6.159 0.319 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.742 5.805 -1.084 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.827 3.847 0.231 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.723 3.465 -1.075 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.459 5.156 2.105 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.069 4.225 2.672 1.00 0.00 H new ATOM 407 N HIS A 31 -2.202 3.959 -1.691 1.00 0.00 N ATOM 408 CA HIS A 31 -1.052 3.116 -1.384 1.00 0.00 C ATOM 409 C HIS A 31 0.173 3.557 -2.178 1.00 0.00 C ATOM 410 O HIS A 31 1.278 3.633 -1.641 1.00 0.00 O ATOM 411 CB HIS A 31 -1.371 1.652 -1.687 1.00 0.00 C ATOM 412 CG HIS A 31 -0.153 0.798 -1.865 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.667 0.431 -0.819 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.380 0.237 -2.975 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.654 -0.317 -1.278 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.503 -0.451 -2.584 1.00 0.00 N ATOM 0 H HIS A 31 -2.827 3.577 -2.401 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.830 3.219 -0.322 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.975 1.245 -0.876 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.976 1.600 -2.592 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.006 0.315 -3.981 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.449 -0.746 -0.687 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.120 -0.979 -3.201 1.00 0.00 H new ATOM 424 N TRP A 32 -0.031 3.847 -3.458 1.00 0.00 N ATOM 425 CA TRP A 32 1.059 4.280 -4.326 1.00 0.00 C ATOM 426 C TRP A 32 1.873 5.387 -3.666 1.00 0.00 C ATOM 427 O TRP A 32 3.101 5.406 -3.760 1.00 0.00 O ATOM 428 CB TRP A 32 0.507 4.766 -5.667 1.00 0.00 C ATOM 429 CG TRP A 32 0.271 3.659 -6.649 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.360 2.472 -6.409 1.00 0.00 C ATOM 431 CD2 TRP A 32 0.665 3.636 -8.025 1.00 0.00 C ATOM 432 NE1 TRP A 32 -0.382 1.712 -7.554 1.00 0.00 N ATOM 433 CE2 TRP A 32 0.239 2.404 -8.560 1.00 0.00 C ATOM 434 CE3 TRP A 32 1.333 4.536 -8.859 1.00 0.00 C ATOM 435 CZ2 TRP A 32 0.463 2.052 -9.888 1.00 0.00 C ATOM 436 CZ3 TRP A 32 1.555 4.185 -10.177 1.00 0.00 C ATOM 437 CH2 TRP A 32 1.120 2.952 -10.681 1.00 0.00 C ATOM 0 H TRP A 32 -0.940 3.790 -3.918 1.00 0.00 H new ATOM 0 HA TRP A 32 1.715 3.426 -4.499 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.430 5.296 -5.495 1.00 0.00 H new ATOM 0 HB3 TRP A 32 1.204 5.484 -6.100 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.780 2.174 -5.460 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -0.794 0.783 -7.641 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.670 5.490 -8.480 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 0.130 1.102 -10.278 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 2.072 4.873 -10.830 1.00 0.00 H new ATOM 0 HH2 TRP A 32 1.307 2.708 -11.716 1.00 0.00 H new ATOM 448 N ILE A 33 1.183 6.306 -2.999 1.00 0.00 N ATOM 449 CA ILE A 33 1.845 7.415 -2.323 1.00 0.00 C ATOM 450 C ILE A 33 3.105 6.948 -1.603 1.00 0.00 C ATOM 451 O ILE A 33 4.106 7.662 -1.552 1.00 0.00 O ATOM 452 CB ILE A 33 0.908 8.094 -1.306 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.218 8.834 -2.031 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.692 9.049 -0.419 1.00 0.00 C ATOM 455 CD1 ILE A 33 -1.365 9.224 -1.126 1.00 0.00 C ATOM 0 H ILE A 33 0.167 6.305 -2.912 1.00 0.00 H new ATOM 0 HA ILE A 33 2.117 8.137 -3.093 1.00 0.00 H new ATOM 0 HB ILE A 33 0.463 7.325 -0.674 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.189 9.732 -2.496 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.598 8.203 -2.835 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.016 9.521 0.294 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.461 8.496 0.121 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.162 9.815 -1.035 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.126 9.744 -1.707 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.798 8.328 -0.681 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -0.999 9.881 -0.337 1.00 0.00 H new ATOM 467 N THR A 34 3.050 5.740 -1.049 1.00 0.00 N ATOM 468 CA THR A 34 4.186 5.176 -0.332 1.00 0.00 C ATOM 469 C THR A 34 5.423 5.116 -1.222 1.00 0.00 C ATOM 470 O THR A 34 6.523 5.473 -0.799 1.00 0.00 O ATOM 471 CB THR A 34 3.875 3.761 0.190 1.00 0.00 C ATOM 472 OG1 THR A 34 3.515 2.904 -0.900 1.00 0.00 O ATOM 473 CG2 THR A 34 2.744 3.796 1.207 1.00 0.00 C ATOM 0 H THR A 34 2.230 5.134 -1.084 1.00 0.00 H new ATOM 0 HA THR A 34 4.382 5.833 0.515 1.00 0.00 H new ATOM 0 HB THR A 34 4.770 3.373 0.677 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.542 2.911 -1.014 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.542 2.785 1.562 1.00 0.00 H new ATOM 0 HG22 THR A 34 3.031 4.425 2.049 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.847 4.203 0.740 1.00 0.00 H new ATOM 481 N HIS A 35 5.235 4.662 -2.458 1.00 0.00 N ATOM 482 CA HIS A 35 6.336 4.557 -3.409 1.00 0.00 C ATOM 483 C HIS A 35 6.884 5.936 -3.760 1.00 0.00 C ATOM 484 O HIS A 35 8.087 6.105 -3.966 1.00 0.00 O ATOM 485 CB HIS A 35 5.875 3.840 -4.678 1.00 0.00 C ATOM 486 CG HIS A 35 5.278 2.490 -4.420 1.00 0.00 C ATOM 487 ND1 HIS A 35 5.866 1.551 -3.599 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.137 1.925 -4.879 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.113 0.466 -3.566 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.058 0.667 -4.334 1.00 0.00 N ATOM 0 H HIS A 35 4.331 4.361 -2.824 1.00 0.00 H new ATOM 0 HA HIS A 35 7.132 3.977 -2.942 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.140 4.461 -5.190 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.724 3.730 -5.352 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.422 2.379 -5.549 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.325 -0.433 -3.006 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.306 -0.003 -4.496 1.00 0.00 H new ATOM 498 N THR A 36 5.995 6.922 -3.829 1.00 0.00 N ATOM 499 CA THR A 36 6.388 8.286 -4.158 1.00 0.00 C ATOM 500 C THR A 36 7.586 8.728 -3.324 1.00 0.00 C ATOM 501 O THR A 36 8.617 9.129 -3.865 1.00 0.00 O ATOM 502 CB THR A 36 5.229 9.275 -3.935 1.00 0.00 C ATOM 503 OG1 THR A 36 4.041 8.788 -4.569 1.00 0.00 O ATOM 504 CG2 THR A 36 5.576 10.650 -4.485 1.00 0.00 C ATOM 0 H THR A 36 4.996 6.801 -3.661 1.00 0.00 H new ATOM 0 HA THR A 36 6.661 8.291 -5.213 1.00 0.00 H new ATOM 0 HB THR A 36 5.058 9.364 -2.862 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.308 9.422 -4.421 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.742 11.331 -4.316 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.464 11.031 -3.980 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.772 10.575 -5.555 1.00 0.00 H new