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 120:sc= 0.572 USER MOD Set 1.2: A 18 CYS SG : rot -42:sc= -1.11 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.1 K(o=-5,f=-7.6) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.33! C(o=-5!,f=-8.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.49) 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 92:sc= 0.0441 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= -0.0397 K(o=-0.04,f=-1.8!) USER MOD Single : A 34 THR OG1 : rot -33:sc= 0.00551 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 139 N TYR A 13 -6.868 -3.473 -10.666 1.00 0.00 N ATOM 140 CA TYR A 13 -6.223 -2.370 -9.963 1.00 0.00 C ATOM 141 C TYR A 13 -5.077 -2.875 -9.092 1.00 0.00 C ATOM 142 O TYR A 13 -4.915 -2.446 -7.951 1.00 0.00 O ATOM 143 CB TYR A 13 -7.241 -1.621 -9.101 1.00 0.00 C ATOM 144 CG TYR A 13 -8.421 -1.089 -9.883 1.00 0.00 C ATOM 145 CD1 TYR A 13 -8.277 -0.013 -10.750 1.00 0.00 C ATOM 146 CD2 TYR A 13 -9.680 -1.663 -9.755 1.00 0.00 C ATOM 147 CE1 TYR A 13 -9.352 0.477 -11.465 1.00 0.00 C ATOM 148 CE2 TYR A 13 -10.760 -1.180 -10.468 1.00 0.00 C ATOM 149 CZ TYR A 13 -10.592 -0.110 -11.321 1.00 0.00 C ATOM 150 OH TYR A 13 -11.665 0.374 -12.033 1.00 0.00 O ATOM 0 HA TYR A 13 -5.816 -1.687 -10.708 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.605 -2.289 -8.320 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.741 -0.790 -8.603 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.307 0.448 -10.867 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.816 -2.501 -9.087 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.223 1.315 -12.133 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.732 -1.638 -10.358 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.464 -0.151 -11.818 1.00 0.00 H new ATOM 160 N GLN A 14 -4.283 -3.789 -9.642 1.00 0.00 N ATOM 161 CA GLN A 14 -3.152 -4.354 -8.916 1.00 0.00 C ATOM 162 C GLN A 14 -1.861 -3.620 -9.265 1.00 0.00 C ATOM 163 O GLN A 14 -1.493 -3.512 -10.435 1.00 0.00 O ATOM 164 CB GLN A 14 -3.008 -5.843 -9.232 1.00 0.00 C ATOM 165 CG GLN A 14 -1.901 -6.528 -8.446 1.00 0.00 C ATOM 166 CD GLN A 14 -1.543 -7.890 -9.008 1.00 0.00 C ATOM 167 OE1 GLN A 14 -2.329 -8.502 -9.731 1.00 0.00 O ATOM 168 NE2 GLN A 14 -0.351 -8.372 -8.677 1.00 0.00 N ATOM 0 H GLN A 14 -4.402 -4.153 -10.587 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.340 -4.234 -7.849 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.954 -6.343 -9.023 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.813 -5.962 -10.298 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.014 -5.894 -8.447 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.213 -6.638 -7.407 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.269 -7.830 -8.075 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.055 -9.284 -9.025 1.00 0.00 H new ATOM 177 N CYS A 15 -1.177 -3.118 -8.242 1.00 0.00 N ATOM 178 CA CYS A 15 0.073 -2.394 -8.440 1.00 0.00 C ATOM 179 C CYS A 15 1.034 -3.195 -9.314 1.00 0.00 C ATOM 180 O CYS A 15 0.965 -4.423 -9.366 1.00 0.00 O ATOM 181 CB CYS A 15 0.728 -2.087 -7.092 1.00 0.00 C ATOM 182 SG CYS A 15 2.114 -0.910 -7.189 1.00 0.00 S ATOM 0 H CYS A 15 -1.467 -3.199 -7.268 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.156 -1.457 -8.947 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.028 -1.687 -6.416 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.087 -3.018 -6.654 1.00 0.00 H new ATOM 0 HG CYS A 15 1.847 0.135 -6.463 1.00 0.00 H new ATOM 187 N SER A 16 1.929 -2.491 -9.999 1.00 0.00 N ATOM 188 CA SER A 16 2.902 -3.136 -10.873 1.00 0.00 C ATOM 189 C SER A 16 4.319 -2.946 -10.343 1.00 0.00 C ATOM 190 O SER A 16 5.161 -3.837 -10.458 1.00 0.00 O ATOM 191 CB SER A 16 2.797 -2.572 -12.292 1.00 0.00 C ATOM 192 OG SER A 16 3.549 -3.349 -13.207 1.00 0.00 O ATOM 0 H SER A 16 2.001 -1.474 -9.966 1.00 0.00 H new ATOM 0 HA SER A 16 2.681 -4.203 -10.896 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.752 -2.550 -12.602 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.155 -1.542 -12.305 1.00 0.00 H new ATOM 0 HG SER A 16 3.464 -2.969 -14.106 1.00 0.00 H new ATOM 198 N GLU A 17 4.575 -1.779 -9.760 1.00 0.00 N ATOM 199 CA GLU A 17 5.891 -1.472 -9.212 1.00 0.00 C ATOM 200 C GLU A 17 6.321 -2.532 -8.202 1.00 0.00 C ATOM 201 O GLU A 17 7.411 -3.095 -8.302 1.00 0.00 O ATOM 202 CB GLU A 17 5.882 -0.093 -8.548 1.00 0.00 C ATOM 203 CG GLU A 17 6.988 0.096 -7.523 1.00 0.00 C ATOM 204 CD GLU A 17 7.408 1.546 -7.379 1.00 0.00 C ATOM 205 OE1 GLU A 17 7.125 2.340 -8.299 1.00 0.00 O ATOM 206 OE2 GLU A 17 8.021 1.885 -6.345 1.00 0.00 O ATOM 0 H GLU A 17 3.889 -1.031 -9.655 1.00 0.00 H new ATOM 0 HA GLU A 17 6.607 -1.467 -10.034 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.977 0.672 -9.318 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.918 0.061 -8.063 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.650 -0.278 -6.557 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.852 -0.502 -7.812 1.00 0.00 H new ATOM 213 N CYS A 18 5.456 -2.799 -7.229 1.00 0.00 N ATOM 214 CA CYS A 18 5.745 -3.790 -6.199 1.00 0.00 C ATOM 215 C CYS A 18 4.776 -4.965 -6.289 1.00 0.00 C ATOM 216 O CYS A 18 5.174 -6.122 -6.161 1.00 0.00 O ATOM 217 CB CYS A 18 5.663 -3.152 -4.811 1.00 0.00 C ATOM 218 SG CYS A 18 3.970 -2.743 -4.279 1.00 0.00 S ATOM 0 H CYS A 18 4.549 -2.343 -7.132 1.00 0.00 H new ATOM 0 HA CYS A 18 6.757 -4.162 -6.361 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.107 -3.832 -4.084 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.264 -2.243 -4.805 1.00 0.00 H new ATOM 0 HG CYS A 18 3.314 -2.228 -5.276 1.00 0.00 H new ATOM 223 N GLY A 19 3.501 -4.659 -6.511 1.00 0.00 N ATOM 224 CA GLY A 19 2.495 -5.700 -6.615 1.00 0.00 C ATOM 225 C GLY A 19 1.629 -5.794 -5.375 1.00 0.00 C ATOM 226 O GLY A 19 2.000 -6.441 -4.396 1.00 0.00 O ATOM 0 H GLY A 19 3.147 -3.709 -6.621 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.863 -5.505 -7.482 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.985 -6.659 -6.786 1.00 0.00 H new ATOM 230 N LYS A 20 0.470 -5.144 -5.414 1.00 0.00 N ATOM 231 CA LYS A 20 -0.453 -5.156 -4.285 1.00 0.00 C ATOM 232 C LYS A 20 -1.879 -4.874 -4.746 1.00 0.00 C ATOM 233 O LYS A 20 -2.174 -3.795 -5.259 1.00 0.00 O ATOM 234 CB LYS A 20 -0.028 -4.120 -3.242 1.00 0.00 C ATOM 235 CG LYS A 20 -0.404 -4.500 -1.820 1.00 0.00 C ATOM 236 CD LYS A 20 0.699 -5.300 -1.147 1.00 0.00 C ATOM 237 CE LYS A 20 0.525 -6.793 -1.379 1.00 0.00 C ATOM 238 NZ LYS A 20 1.385 -7.599 -0.469 1.00 0.00 N ATOM 0 H LYS A 20 0.148 -4.602 -6.216 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.425 -6.148 -3.835 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.052 -3.981 -3.299 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.486 -3.162 -3.486 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.605 -3.598 -1.242 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.324 -5.084 -1.830 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.668 -4.981 -1.532 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.698 -5.094 -0.077 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.520 -7.065 -1.227 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.769 -7.031 -2.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.238 -8.611 -0.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.384 -7.358 -0.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.135 -7.392 0.519 1.00 0.00 H new ATOM 252 N SER A 21 -2.761 -5.851 -4.558 1.00 0.00 N ATOM 253 CA SER A 21 -4.156 -5.708 -4.957 1.00 0.00 C ATOM 254 C SER A 21 -4.942 -4.919 -3.913 1.00 0.00 C ATOM 255 O SER A 21 -4.516 -4.792 -2.765 1.00 0.00 O ATOM 256 CB SER A 21 -4.795 -7.084 -5.159 1.00 0.00 C ATOM 257 OG SER A 21 -4.353 -7.678 -6.367 1.00 0.00 O ATOM 0 H SER A 21 -2.534 -6.750 -4.132 1.00 0.00 H new ATOM 0 HA SER A 21 -4.184 -5.160 -5.899 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.545 -7.732 -4.319 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.880 -6.986 -5.174 1.00 0.00 H new ATOM 0 HG SER A 21 -4.774 -8.557 -6.473 1.00 0.00 H new ATOM 263 N PHE A 22 -6.090 -4.390 -4.322 1.00 0.00 N ATOM 264 CA PHE A 22 -6.936 -3.612 -3.424 1.00 0.00 C ATOM 265 C PHE A 22 -8.386 -3.622 -3.898 1.00 0.00 C ATOM 266 O PHE A 22 -8.658 -3.633 -5.098 1.00 0.00 O ATOM 267 CB PHE A 22 -6.428 -2.172 -3.330 1.00 0.00 C ATOM 268 CG PHE A 22 -5.054 -2.059 -2.733 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.862 -2.210 -1.369 1.00 0.00 C ATOM 270 CD2 PHE A 22 -3.954 -1.802 -3.536 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.600 -2.106 -0.817 1.00 0.00 C ATOM 272 CE2 PHE A 22 -2.689 -1.696 -2.990 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.511 -1.850 -1.629 1.00 0.00 C ATOM 0 H PHE A 22 -6.456 -4.486 -5.269 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.892 -4.070 -2.436 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.419 -1.732 -4.327 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.125 -1.588 -2.730 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.709 -2.411 -0.730 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.087 -1.683 -4.601 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.464 -2.225 0.248 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.841 -1.493 -3.627 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.523 -1.771 -1.200 1.00 0.00 H new ATOM 283 N SER A 23 -9.314 -3.617 -2.946 1.00 0.00 N ATOM 284 CA SER A 23 -10.737 -3.630 -3.264 1.00 0.00 C ATOM 285 C SER A 23 -11.217 -2.237 -3.659 1.00 0.00 C ATOM 286 O SER A 23 -11.828 -1.529 -2.859 1.00 0.00 O ATOM 287 CB SER A 23 -11.544 -4.142 -2.070 1.00 0.00 C ATOM 288 OG SER A 23 -12.914 -4.286 -2.404 1.00 0.00 O ATOM 0 H SER A 23 -9.105 -3.604 -1.948 1.00 0.00 H new ATOM 0 HA SER A 23 -10.890 -4.301 -4.109 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.144 -5.101 -1.741 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.441 -3.450 -1.234 1.00 0.00 H new ATOM 0 HG SER A 23 -13.408 -4.616 -1.624 1.00 0.00 H new ATOM 294 N GLY A 24 -10.936 -1.849 -4.899 1.00 0.00 N ATOM 295 CA GLY A 24 -11.346 -0.543 -5.379 1.00 0.00 C ATOM 296 C GLY A 24 -10.172 0.307 -5.823 1.00 0.00 C ATOM 297 O GLY A 24 -9.088 0.230 -5.244 1.00 0.00 O ATOM 0 H GLY A 24 -10.431 -2.416 -5.580 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.037 -0.666 -6.213 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.889 -0.023 -4.589 1.00 0.00 H new ATOM 301 N SER A 25 -10.386 1.118 -6.854 1.00 0.00 N ATOM 302 CA SER A 25 -9.335 1.982 -7.378 1.00 0.00 C ATOM 303 C SER A 25 -8.853 2.960 -6.311 1.00 0.00 C ATOM 304 O SER A 25 -7.666 3.008 -5.987 1.00 0.00 O ATOM 305 CB SER A 25 -9.840 2.751 -8.601 1.00 0.00 C ATOM 306 OG SER A 25 -8.760 3.239 -9.378 1.00 0.00 O ATOM 0 H SER A 25 -11.278 1.195 -7.343 1.00 0.00 H new ATOM 0 HA SER A 25 -8.496 1.353 -7.675 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.466 2.100 -9.211 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.465 3.583 -8.278 1.00 0.00 H new ATOM 0 HG SER A 25 -8.531 2.582 -10.069 1.00 0.00 H new ATOM 312 N TYR A 26 -9.782 3.739 -5.769 1.00 0.00 N ATOM 313 CA TYR A 26 -9.454 4.719 -4.741 1.00 0.00 C ATOM 314 C TYR A 26 -8.428 4.157 -3.761 1.00 0.00 C ATOM 315 O TYR A 26 -7.425 4.803 -3.457 1.00 0.00 O ATOM 316 CB TYR A 26 -10.716 5.143 -3.988 1.00 0.00 C ATOM 317 CG TYR A 26 -10.619 6.519 -3.370 1.00 0.00 C ATOM 318 CD1 TYR A 26 -9.579 6.844 -2.508 1.00 0.00 C ATOM 319 CD2 TYR A 26 -11.569 7.495 -3.648 1.00 0.00 C ATOM 320 CE1 TYR A 26 -9.487 8.100 -1.941 1.00 0.00 C ATOM 321 CE2 TYR A 26 -11.484 8.754 -3.087 1.00 0.00 C ATOM 322 CZ TYR A 26 -10.442 9.052 -2.233 1.00 0.00 C ATOM 323 OH TYR A 26 -10.354 10.305 -1.671 1.00 0.00 O ATOM 0 H TYR A 26 -10.769 3.711 -6.025 1.00 0.00 H new ATOM 0 HA TYR A 26 -9.022 5.591 -5.232 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -11.563 5.121 -4.674 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.922 4.415 -3.203 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -8.829 6.102 -2.277 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -12.387 7.265 -4.314 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.672 8.336 -1.273 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -12.229 9.502 -3.316 1.00 0.00 H new ATOM 0 HH TYR A 26 -11.103 10.856 -1.980 1.00 0.00 H new ATOM 333 N ARG A 27 -8.688 2.950 -3.271 1.00 0.00 N ATOM 334 CA ARG A 27 -7.788 2.300 -2.325 1.00 0.00 C ATOM 335 C ARG A 27 -6.366 2.246 -2.876 1.00 0.00 C ATOM 336 O ARG A 27 -5.414 2.649 -2.207 1.00 0.00 O ATOM 337 CB ARG A 27 -8.279 0.885 -2.012 1.00 0.00 C ATOM 338 CG ARG A 27 -9.310 0.831 -0.896 1.00 0.00 C ATOM 339 CD ARG A 27 -9.384 -0.553 -0.272 1.00 0.00 C ATOM 340 NE ARG A 27 -10.649 -0.773 0.423 1.00 0.00 N ATOM 341 CZ ARG A 27 -10.915 -0.297 1.635 1.00 0.00 C ATOM 342 NH1 ARG A 27 -10.008 0.422 2.281 1.00 0.00 N ATOM 343 NH2 ARG A 27 -12.090 -0.540 2.201 1.00 0.00 N ATOM 0 H ARG A 27 -9.514 2.402 -3.513 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.781 2.887 -1.407 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.710 0.451 -2.914 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.425 0.266 -1.737 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.057 1.564 -0.130 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -10.288 1.107 -1.290 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.261 -1.308 -1.049 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.559 -0.679 0.429 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.368 -1.322 -0.048 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.104 0.611 1.848 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.214 0.786 3.211 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -12.790 -1.093 1.706 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -12.293 -0.174 3.131 1.00 0.00 H new ATOM 357 N LEU A 28 -6.230 1.745 -4.099 1.00 0.00 N ATOM 358 CA LEU A 28 -4.924 1.637 -4.740 1.00 0.00 C ATOM 359 C LEU A 28 -4.092 2.892 -4.494 1.00 0.00 C ATOM 360 O LEU A 28 -2.979 2.820 -3.971 1.00 0.00 O ATOM 361 CB LEU A 28 -5.090 1.408 -6.244 1.00 0.00 C ATOM 362 CG LEU A 28 -3.805 1.136 -7.027 1.00 0.00 C ATOM 363 CD1 LEU A 28 -3.209 -0.204 -6.625 1.00 0.00 C ATOM 364 CD2 LEU A 28 -4.075 1.175 -8.524 1.00 0.00 C ATOM 0 H LEU A 28 -7.008 1.407 -4.666 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.401 0.785 -4.304 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.766 0.566 -6.391 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.575 2.285 -6.673 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.084 1.917 -6.788 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.295 -0.381 -7.192 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.979 -0.195 -5.560 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.925 -0.998 -6.834 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.150 0.979 -9.066 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.813 0.415 -8.780 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.456 2.158 -8.800 1.00 0.00 H new ATOM 376 N THR A 29 -4.639 4.043 -4.873 1.00 0.00 N ATOM 377 CA THR A 29 -3.948 5.313 -4.693 1.00 0.00 C ATOM 378 C THR A 29 -3.191 5.345 -3.370 1.00 0.00 C ATOM 379 O THR A 29 -1.963 5.416 -3.350 1.00 0.00 O ATOM 380 CB THR A 29 -4.931 6.498 -4.738 1.00 0.00 C ATOM 381 OG1 THR A 29 -5.688 6.461 -5.952 1.00 0.00 O ATOM 382 CG2 THR A 29 -4.187 7.822 -4.638 1.00 0.00 C ATOM 0 H THR A 29 -5.559 4.121 -5.307 1.00 0.00 H new ATOM 0 HA THR A 29 -3.239 5.407 -5.516 1.00 0.00 H new ATOM 0 HB THR A 29 -5.607 6.414 -3.887 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.312 7.217 -5.972 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.902 8.644 -4.672 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.635 7.859 -3.699 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.491 7.912 -5.472 1.00 0.00 H new ATOM 390 N GLN A 30 -3.932 5.290 -2.268 1.00 0.00 N ATOM 391 CA GLN A 30 -3.329 5.313 -0.941 1.00 0.00 C ATOM 392 C GLN A 30 -2.028 4.516 -0.921 1.00 0.00 C ATOM 393 O GLN A 30 -1.012 4.981 -0.404 1.00 0.00 O ATOM 394 CB GLN A 30 -4.303 4.748 0.094 1.00 0.00 C ATOM 395 CG GLN A 30 -5.378 5.735 0.520 1.00 0.00 C ATOM 396 CD GLN A 30 -6.073 5.323 1.803 1.00 0.00 C ATOM 397 OE1 GLN A 30 -5.636 4.400 2.490 1.00 0.00 O ATOM 398 NE2 GLN A 30 -7.162 6.008 2.133 1.00 0.00 N ATOM 0 H GLN A 30 -4.950 5.229 -2.268 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.103 6.349 -0.689 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.780 3.858 -0.316 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.742 4.432 0.974 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.930 6.719 0.654 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.117 5.827 -0.276 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.489 6.766 1.534 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.671 5.776 2.986 1.00 0.00 H new ATOM 407 N HIS A 31 -2.067 3.314 -1.486 1.00 0.00 N ATOM 408 CA HIS A 31 -0.891 2.453 -1.532 1.00 0.00 C ATOM 409 C HIS A 31 0.188 3.055 -2.427 1.00 0.00 C ATOM 410 O HIS A 31 1.334 3.218 -2.008 1.00 0.00 O ATOM 411 CB HIS A 31 -1.272 1.061 -2.039 1.00 0.00 C ATOM 412 CG HIS A 31 -0.125 0.308 -2.641 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.954 -0.134 -1.904 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.107 -0.081 -3.916 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.800 -0.762 -2.701 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.309 -0.744 -3.927 1.00 0.00 N ATOM 0 H HIS A 31 -2.900 2.914 -1.918 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.494 2.367 -0.521 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.682 0.482 -1.212 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.063 1.158 -2.783 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.534 0.097 -4.767 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.734 -1.213 -2.401 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.751 -1.156 -4.749 1.00 0.00 H new ATOM 424 N TRP A 32 -0.186 3.383 -3.658 1.00 0.00 N ATOM 425 CA TRP A 32 0.751 3.966 -4.611 1.00 0.00 C ATOM 426 C TRP A 32 1.580 5.066 -3.956 1.00 0.00 C ATOM 427 O TRP A 32 2.665 5.404 -4.431 1.00 0.00 O ATOM 428 CB TRP A 32 -0.001 4.528 -5.818 1.00 0.00 C ATOM 429 CG TRP A 32 -0.195 3.527 -6.917 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.652 2.247 -6.788 1.00 0.00 C ATOM 431 CD2 TRP A 32 0.066 3.723 -8.311 1.00 0.00 C ATOM 432 NE1 TRP A 32 -0.691 1.635 -8.017 1.00 0.00 N ATOM 433 CE2 TRP A 32 -0.257 2.520 -8.968 1.00 0.00 C ATOM 434 CE3 TRP A 32 0.538 4.799 -9.068 1.00 0.00 C ATOM 435 CZ2 TRP A 32 -0.120 2.365 -10.345 1.00 0.00 C ATOM 436 CZ3 TRP A 32 0.673 4.643 -10.434 1.00 0.00 C ATOM 437 CH2 TRP A 32 0.344 3.434 -11.062 1.00 0.00 C ATOM 0 H TRP A 32 -1.131 3.255 -4.020 1.00 0.00 H new ATOM 0 HA TRP A 32 1.426 3.179 -4.947 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.975 4.892 -5.492 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.545 5.386 -6.210 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.941 1.784 -5.856 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -0.994 0.677 -8.193 1.00 0.00 H new ATOM 0 HE3 TRP A 32 0.793 5.735 -8.594 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.371 1.433 -10.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 1.039 5.467 -11.028 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.459 3.344 -12.132 1.00 0.00 H new ATOM 448 N ILE A 33 1.063 5.619 -2.865 1.00 0.00 N ATOM 449 CA ILE A 33 1.758 6.680 -2.145 1.00 0.00 C ATOM 450 C ILE A 33 3.180 6.261 -1.787 1.00 0.00 C ATOM 451 O ILE A 33 4.136 6.999 -2.026 1.00 0.00 O ATOM 452 CB ILE A 33 1.009 7.069 -0.856 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.407 7.545 -1.187 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.775 8.148 -0.105 1.00 0.00 C ATOM 455 CD1 ILE A 33 -0.458 8.954 -1.736 1.00 0.00 C ATOM 0 H ILE A 33 0.166 5.351 -2.460 1.00 0.00 H new ATOM 0 HA ILE A 33 1.793 7.543 -2.810 1.00 0.00 H new ATOM 0 HB ILE A 33 0.936 6.190 -0.216 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -0.850 6.864 -1.914 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -1.019 7.492 -0.287 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.234 8.413 0.803 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.765 7.775 0.158 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.876 9.030 -0.738 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.492 9.225 -1.948 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -0.045 9.646 -1.002 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.127 9.008 -2.654 1.00 0.00 H new ATOM 467 N THR A 34 3.313 5.070 -1.212 1.00 0.00 N ATOM 468 CA THR A 34 4.618 4.552 -0.821 1.00 0.00 C ATOM 469 C THR A 34 5.625 4.683 -1.958 1.00 0.00 C ATOM 470 O THR A 34 6.835 4.642 -1.736 1.00 0.00 O ATOM 471 CB THR A 34 4.531 3.074 -0.395 1.00 0.00 C ATOM 472 OG1 THR A 34 5.725 2.692 0.297 1.00 0.00 O ATOM 473 CG2 THR A 34 4.329 2.173 -1.604 1.00 0.00 C ATOM 0 H THR A 34 2.533 4.446 -1.007 1.00 0.00 H new ATOM 0 HA THR A 34 4.953 5.148 0.028 1.00 0.00 H new ATOM 0 HB THR A 34 3.675 2.961 0.270 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.488 3.186 -0.070 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.271 1.134 -1.278 1.00 0.00 H new ATOM 0 HG22 THR A 34 3.404 2.447 -2.111 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.168 2.291 -2.290 1.00 0.00 H new ATOM 481 N HIS A 35 5.117 4.840 -3.176 1.00 0.00 N ATOM 482 CA HIS A 35 5.973 4.978 -4.349 1.00 0.00 C ATOM 483 C HIS A 35 6.245 6.449 -4.653 1.00 0.00 C ATOM 484 O HIS A 35 6.609 6.806 -5.774 1.00 0.00 O ATOM 485 CB HIS A 35 5.327 4.306 -5.561 1.00 0.00 C ATOM 486 CG HIS A 35 5.015 2.857 -5.346 1.00 0.00 C ATOM 487 ND1 HIS A 35 5.917 1.965 -4.806 1.00 0.00 N ATOM 488 CD2 HIS A 35 3.891 2.147 -5.600 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.362 0.768 -4.739 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.133 0.851 -5.215 1.00 0.00 N ATOM 0 H HIS A 35 4.118 4.875 -3.377 1.00 0.00 H new ATOM 0 HA HIS A 35 6.922 4.487 -4.135 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.407 4.834 -5.812 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.994 4.403 -6.418 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.975 2.528 -6.026 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.833 -0.127 -4.359 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.471 0.078 -5.285 1.00 0.00 H new ATOM 498 N THR A 36 6.065 7.299 -3.647 1.00 0.00 N ATOM 499 CA THR A 36 6.288 8.731 -3.807 1.00 0.00 C ATOM 500 C THR A 36 7.337 9.237 -2.823 1.00 0.00 C ATOM 501 O THR A 36 8.278 9.932 -3.207 1.00 0.00 O ATOM 502 CB THR A 36 4.986 9.528 -3.607 1.00 0.00 C ATOM 503 OG1 THR A 36 3.982 9.064 -4.517 1.00 0.00 O ATOM 504 CG2 THR A 36 5.224 11.015 -3.823 1.00 0.00 C ATOM 0 H THR A 36 5.765 7.021 -2.713 1.00 0.00 H new ATOM 0 HA THR A 36 6.645 8.884 -4.825 1.00 0.00 H new ATOM 0 HB THR A 36 4.646 9.375 -2.583 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.157 9.575 -4.382 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.290 11.558 -3.676 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.967 11.372 -3.110 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.585 11.182 -4.838 1.00 0.00 H new