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 38:sc= -0.798 USER MOD Set 1.2: A 18 CYS SG : rot -48:sc= 0.188 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.435 K(o=-8.5,f=-11) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -7.49! C(o=-8.5!,f=-9.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.24) 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= -0.0956 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= -0.439 X(o=-0.44,f=-0.021) USER MOD Single : A 34 THR OG1 : rot -49:sc= 1.23 USER MOD Single : A 36 THR OG1 : rot 36:sc= 0.921 USER MOD ----------------------------------------------------------------- ATOM 139 N TYR A 13 -7.213 -3.544 -10.506 1.00 0.00 N ATOM 140 CA TYR A 13 -6.226 -2.652 -9.910 1.00 0.00 C ATOM 141 C TYR A 13 -5.153 -3.444 -9.168 1.00 0.00 C ATOM 142 O TYR A 13 -5.387 -3.946 -8.069 1.00 0.00 O ATOM 143 CB TYR A 13 -6.905 -1.672 -8.952 1.00 0.00 C ATOM 144 CG TYR A 13 -8.220 -1.133 -9.470 1.00 0.00 C ATOM 145 CD1 TYR A 13 -8.259 -0.259 -10.549 1.00 0.00 C ATOM 146 CD2 TYR A 13 -9.424 -1.499 -8.880 1.00 0.00 C ATOM 147 CE1 TYR A 13 -9.458 0.236 -11.025 1.00 0.00 C ATOM 148 CE2 TYR A 13 -10.627 -1.010 -9.350 1.00 0.00 C ATOM 149 CZ TYR A 13 -10.639 -0.143 -10.422 1.00 0.00 C ATOM 150 OH TYR A 13 -11.835 0.347 -10.894 1.00 0.00 O ATOM 0 HA TYR A 13 -5.748 -2.092 -10.714 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.076 -2.170 -7.997 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.230 -0.838 -8.760 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.336 0.039 -11.024 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.419 -2.177 -8.040 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.470 0.916 -11.864 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.554 -1.305 -8.880 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.571 -0.018 -10.360 1.00 0.00 H new ATOM 160 N GLN A 14 -3.977 -3.549 -9.777 1.00 0.00 N ATOM 161 CA GLN A 14 -2.868 -4.279 -9.175 1.00 0.00 C ATOM 162 C GLN A 14 -1.569 -3.488 -9.290 1.00 0.00 C ATOM 163 O GLN A 14 -0.956 -3.433 -10.357 1.00 0.00 O ATOM 164 CB GLN A 14 -2.707 -5.646 -9.843 1.00 0.00 C ATOM 165 CG GLN A 14 -1.378 -6.319 -9.540 1.00 0.00 C ATOM 166 CD GLN A 14 -1.377 -7.794 -9.889 1.00 0.00 C ATOM 167 OE1 GLN A 14 -2.049 -8.222 -10.828 1.00 0.00 O ATOM 168 NE2 GLN A 14 -0.622 -8.582 -9.133 1.00 0.00 N ATOM 0 H GLN A 14 -3.767 -3.138 -10.687 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.092 -4.423 -8.118 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.517 -6.298 -9.517 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.807 -5.528 -10.922 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.586 -5.818 -10.096 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.148 -6.200 -8.481 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.081 -8.186 -8.365 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.583 -9.584 -9.321 1.00 0.00 H new ATOM 177 N CYS A 15 -1.154 -2.877 -8.186 1.00 0.00 N ATOM 178 CA CYS A 15 0.072 -2.088 -8.162 1.00 0.00 C ATOM 179 C CYS A 15 1.253 -2.903 -8.681 1.00 0.00 C ATOM 180 O CYS A 15 1.446 -4.054 -8.291 1.00 0.00 O ATOM 181 CB CYS A 15 0.361 -1.599 -6.741 1.00 0.00 C ATOM 182 SG CYS A 15 1.859 -0.573 -6.599 1.00 0.00 S ATOM 0 H CYS A 15 -1.649 -2.913 -7.295 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.067 -1.226 -8.814 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.495 -1.025 -6.384 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.462 -2.463 -6.084 1.00 0.00 H new ATOM 0 HG CYS A 15 1.962 0.192 -7.645 1.00 0.00 H new ATOM 187 N SER A 16 2.040 -2.296 -9.564 1.00 0.00 N ATOM 188 CA SER A 16 3.201 -2.965 -10.140 1.00 0.00 C ATOM 189 C SER A 16 4.468 -2.621 -9.363 1.00 0.00 C ATOM 190 O SER A 16 5.384 -3.435 -9.258 1.00 0.00 O ATOM 191 CB SER A 16 3.366 -2.570 -11.609 1.00 0.00 C ATOM 192 OG SER A 16 3.577 -1.175 -11.741 1.00 0.00 O ATOM 0 H SER A 16 1.895 -1.343 -9.896 1.00 0.00 H new ATOM 0 HA SER A 16 3.038 -4.041 -10.076 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.207 -3.111 -12.042 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.478 -2.861 -12.169 1.00 0.00 H new ATOM 0 HG SER A 16 3.681 -0.948 -12.689 1.00 0.00 H new ATOM 198 N GLU A 17 4.510 -1.408 -8.821 1.00 0.00 N ATOM 199 CA GLU A 17 5.665 -0.955 -8.054 1.00 0.00 C ATOM 200 C GLU A 17 6.122 -2.030 -7.072 1.00 0.00 C ATOM 201 O GLU A 17 7.319 -2.225 -6.860 1.00 0.00 O ATOM 202 CB GLU A 17 5.330 0.332 -7.297 1.00 0.00 C ATOM 203 CG GLU A 17 5.587 1.595 -8.102 1.00 0.00 C ATOM 204 CD GLU A 17 4.387 2.015 -8.928 1.00 0.00 C ATOM 205 OE1 GLU A 17 3.246 1.766 -8.485 1.00 0.00 O ATOM 206 OE2 GLU A 17 4.588 2.591 -10.017 1.00 0.00 O ATOM 0 H GLU A 17 3.759 -0.722 -8.898 1.00 0.00 H new ATOM 0 HA GLU A 17 6.477 -0.756 -8.753 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.281 0.307 -7.001 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.919 0.369 -6.381 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.858 2.404 -7.424 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.439 1.433 -8.762 1.00 0.00 H new ATOM 213 N CYS A 18 5.160 -2.726 -6.476 1.00 0.00 N ATOM 214 CA CYS A 18 5.461 -3.781 -5.516 1.00 0.00 C ATOM 215 C CYS A 18 4.785 -5.089 -5.915 1.00 0.00 C ATOM 216 O CYS A 18 5.417 -6.144 -5.941 1.00 0.00 O ATOM 217 CB CYS A 18 5.008 -3.368 -4.114 1.00 0.00 C ATOM 218 SG CYS A 18 3.241 -2.940 -3.999 1.00 0.00 S ATOM 0 H CYS A 18 4.164 -2.578 -6.641 1.00 0.00 H new ATOM 0 HA CYS A 18 6.540 -3.936 -5.512 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.219 -4.182 -3.421 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.600 -2.512 -3.790 1.00 0.00 H new ATOM 0 HG CYS A 18 2.929 -2.122 -4.960 1.00 0.00 H new ATOM 223 N GLY A 19 3.494 -5.011 -6.227 1.00 0.00 N ATOM 224 CA GLY A 19 2.753 -6.195 -6.621 1.00 0.00 C ATOM 225 C GLY A 19 1.636 -6.529 -5.653 1.00 0.00 C ATOM 226 O GLY A 19 1.268 -7.693 -5.494 1.00 0.00 O ATOM 0 H GLY A 19 2.949 -4.149 -6.214 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.334 -6.043 -7.616 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.436 -7.042 -6.689 1.00 0.00 H new ATOM 230 N LYS A 20 1.093 -5.505 -5.003 1.00 0.00 N ATOM 231 CA LYS A 20 0.010 -5.694 -4.045 1.00 0.00 C ATOM 232 C LYS A 20 -1.341 -5.386 -4.682 1.00 0.00 C ATOM 233 O LYS A 20 -1.478 -4.419 -5.431 1.00 0.00 O ATOM 234 CB LYS A 20 0.224 -4.801 -2.820 1.00 0.00 C ATOM 235 CG LYS A 20 -0.870 -4.931 -1.775 1.00 0.00 C ATOM 236 CD LYS A 20 -0.627 -4.003 -0.596 1.00 0.00 C ATOM 237 CE LYS A 20 0.460 -4.541 0.322 1.00 0.00 C ATOM 238 NZ LYS A 20 0.668 -3.664 1.508 1.00 0.00 N ATOM 0 H LYS A 20 1.385 -4.535 -5.122 1.00 0.00 H new ATOM 0 HA LYS A 20 0.014 -6.738 -3.732 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.182 -5.048 -2.363 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.284 -3.762 -3.144 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.835 -4.702 -2.227 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.919 -5.962 -1.424 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.341 -3.017 -0.961 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.552 -3.879 -0.033 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.191 -5.544 0.654 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.394 -4.629 -0.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.416 -4.065 2.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.949 -2.714 1.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.216 -3.601 2.052 1.00 0.00 H new ATOM 252 N SER A 21 -2.335 -6.214 -4.380 1.00 0.00 N ATOM 253 CA SER A 21 -3.675 -6.031 -4.925 1.00 0.00 C ATOM 254 C SER A 21 -4.552 -5.241 -3.959 1.00 0.00 C ATOM 255 O SER A 21 -4.237 -5.118 -2.775 1.00 0.00 O ATOM 256 CB SER A 21 -4.317 -7.387 -5.222 1.00 0.00 C ATOM 257 OG SER A 21 -4.302 -8.220 -4.076 1.00 0.00 O ATOM 0 H SER A 21 -2.238 -7.019 -3.761 1.00 0.00 H new ATOM 0 HA SER A 21 -3.588 -5.467 -5.853 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.344 -7.241 -5.556 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.783 -7.875 -6.037 1.00 0.00 H new ATOM 0 HG SER A 21 -4.719 -9.080 -4.291 1.00 0.00 H new ATOM 263 N PHE A 22 -5.655 -4.705 -4.473 1.00 0.00 N ATOM 264 CA PHE A 22 -6.578 -3.926 -3.657 1.00 0.00 C ATOM 265 C PHE A 22 -8.021 -4.163 -4.092 1.00 0.00 C ATOM 266 O PHE A 22 -8.300 -4.363 -5.274 1.00 0.00 O ATOM 267 CB PHE A 22 -6.243 -2.436 -3.752 1.00 0.00 C ATOM 268 CG PHE A 22 -4.822 -2.117 -3.386 1.00 0.00 C ATOM 269 CD1 PHE A 22 -3.786 -2.402 -4.261 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.521 -1.532 -2.166 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.477 -2.109 -3.928 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.214 -1.236 -1.828 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.191 -1.526 -2.709 1.00 0.00 C ATOM 0 H PHE A 22 -5.931 -4.796 -5.451 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.471 -4.250 -2.622 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.434 -2.093 -4.769 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.912 -1.879 -3.097 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.004 -2.859 -5.215 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.317 -1.305 -1.472 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.679 -2.336 -4.620 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.993 -0.778 -0.875 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.169 -1.297 -2.445 1.00 0.00 H new ATOM 283 N SER A 23 -8.935 -4.139 -3.127 1.00 0.00 N ATOM 284 CA SER A 23 -10.350 -4.355 -3.408 1.00 0.00 C ATOM 285 C SER A 23 -10.875 -3.310 -4.388 1.00 0.00 C ATOM 286 O SER A 23 -11.613 -3.631 -5.318 1.00 0.00 O ATOM 287 CB SER A 23 -11.162 -4.309 -2.112 1.00 0.00 C ATOM 288 OG SER A 23 -11.130 -5.559 -1.446 1.00 0.00 O ATOM 0 H SER A 23 -8.721 -3.972 -2.144 1.00 0.00 H new ATOM 0 HA SER A 23 -10.459 -5.340 -3.862 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.764 -3.534 -1.457 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.194 -4.039 -2.335 1.00 0.00 H new ATOM 0 HG SER A 23 -11.655 -5.503 -0.620 1.00 0.00 H new ATOM 294 N GLY A 24 -10.487 -2.057 -4.171 1.00 0.00 N ATOM 295 CA GLY A 24 -10.927 -0.983 -5.043 1.00 0.00 C ATOM 296 C GLY A 24 -9.775 -0.139 -5.551 1.00 0.00 C ATOM 297 O GLY A 24 -8.617 -0.397 -5.224 1.00 0.00 O ATOM 0 H GLY A 24 -9.876 -1.766 -3.408 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.465 -1.406 -5.891 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.629 -0.347 -4.505 1.00 0.00 H new ATOM 301 N SER A 25 -10.093 0.871 -6.354 1.00 0.00 N ATOM 302 CA SER A 25 -9.075 1.753 -6.913 1.00 0.00 C ATOM 303 C SER A 25 -8.651 2.808 -5.895 1.00 0.00 C ATOM 304 O SER A 25 -7.461 3.050 -5.694 1.00 0.00 O ATOM 305 CB SER A 25 -9.597 2.431 -8.180 1.00 0.00 C ATOM 306 OG SER A 25 -10.699 3.274 -7.891 1.00 0.00 O ATOM 0 H SER A 25 -11.047 1.099 -6.632 1.00 0.00 H new ATOM 0 HA SER A 25 -8.205 1.147 -7.166 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.799 3.015 -8.639 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.895 1.674 -8.905 1.00 0.00 H new ATOM 0 HG SER A 25 -11.013 3.697 -8.717 1.00 0.00 H new ATOM 312 N TYR A 26 -9.634 3.433 -5.257 1.00 0.00 N ATOM 313 CA TYR A 26 -9.366 4.464 -4.262 1.00 0.00 C ATOM 314 C TYR A 26 -8.217 4.051 -3.346 1.00 0.00 C ATOM 315 O TYR A 26 -7.368 4.868 -2.990 1.00 0.00 O ATOM 316 CB TYR A 26 -10.620 4.741 -3.432 1.00 0.00 C ATOM 317 CG TYR A 26 -10.522 5.989 -2.584 1.00 0.00 C ATOM 318 CD1 TYR A 26 -10.746 7.245 -3.135 1.00 0.00 C ATOM 319 CD2 TYR A 26 -10.205 5.913 -1.234 1.00 0.00 C ATOM 320 CE1 TYR A 26 -10.657 8.389 -2.364 1.00 0.00 C ATOM 321 CE2 TYR A 26 -10.116 7.051 -0.456 1.00 0.00 C ATOM 322 CZ TYR A 26 -10.342 8.286 -1.025 1.00 0.00 C ATOM 323 OH TYR A 26 -10.252 9.422 -0.254 1.00 0.00 O ATOM 0 H TYR A 26 -10.624 3.243 -5.411 1.00 0.00 H new ATOM 0 HA TYR A 26 -9.079 5.374 -4.788 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -11.475 4.833 -4.101 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.813 3.886 -2.784 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -10.994 7.329 -4.183 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -10.025 4.948 -0.785 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -10.833 9.358 -2.808 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.871 6.973 0.593 1.00 0.00 H new ATOM 0 HH TYR A 26 -10.023 9.175 0.666 1.00 0.00 H new ATOM 333 N ARG A 27 -8.199 2.777 -2.968 1.00 0.00 N ATOM 334 CA ARG A 27 -7.157 2.254 -2.094 1.00 0.00 C ATOM 335 C ARG A 27 -5.817 2.192 -2.821 1.00 0.00 C ATOM 336 O ARG A 27 -4.778 2.546 -2.263 1.00 0.00 O ATOM 337 CB ARG A 27 -7.538 0.862 -1.586 1.00 0.00 C ATOM 338 CG ARG A 27 -8.833 0.838 -0.790 1.00 0.00 C ATOM 339 CD ARG A 27 -8.683 1.560 0.540 1.00 0.00 C ATOM 340 NE ARG A 27 -9.702 1.152 1.503 1.00 0.00 N ATOM 341 CZ ARG A 27 -9.699 -0.023 2.122 1.00 0.00 C ATOM 342 NH1 ARG A 27 -8.735 -0.901 1.881 1.00 0.00 N ATOM 343 NH2 ARG A 27 -10.661 -0.322 2.985 1.00 0.00 N ATOM 0 H ARG A 27 -8.895 2.088 -3.254 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.059 2.929 -1.244 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.632 0.187 -2.437 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.731 0.478 -0.962 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.627 1.306 -1.372 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.133 -0.195 -0.613 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.694 1.359 0.952 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.748 2.636 0.378 1.00 0.00 H new ATOM 0 HE ARG A 27 -10.457 1.805 1.712 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.993 -0.675 1.219 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.735 -1.803 2.358 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -11.404 0.351 3.174 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.658 -1.225 3.460 1.00 0.00 H new ATOM 357 N LEU A 28 -5.848 1.739 -4.070 1.00 0.00 N ATOM 358 CA LEU A 28 -4.636 1.630 -4.875 1.00 0.00 C ATOM 359 C LEU A 28 -3.845 2.934 -4.847 1.00 0.00 C ATOM 360 O LEU A 28 -2.776 3.012 -4.240 1.00 0.00 O ATOM 361 CB LEU A 28 -4.990 1.266 -6.318 1.00 0.00 C ATOM 362 CG LEU A 28 -3.816 0.889 -7.222 1.00 0.00 C ATOM 363 CD1 LEU A 28 -3.549 -0.607 -7.153 1.00 0.00 C ATOM 364 CD2 LEU A 28 -4.087 1.318 -8.656 1.00 0.00 C ATOM 0 H LEU A 28 -6.699 1.441 -4.547 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.016 0.841 -4.449 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.691 0.432 -6.300 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.512 2.111 -6.767 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.928 1.413 -6.869 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.710 -0.857 -7.803 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.310 -0.887 -6.127 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.436 -1.150 -7.480 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.241 1.041 -9.285 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.987 0.822 -9.020 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.228 2.398 -8.692 1.00 0.00 H new ATOM 376 N THR A 29 -4.377 3.958 -5.506 1.00 0.00 N ATOM 377 CA THR A 29 -3.722 5.259 -5.556 1.00 0.00 C ATOM 378 C THR A 29 -3.172 5.650 -4.189 1.00 0.00 C ATOM 379 O THR A 29 -1.996 5.988 -4.058 1.00 0.00 O ATOM 380 CB THR A 29 -4.688 6.356 -6.041 1.00 0.00 C ATOM 381 OG1 THR A 29 -4.013 7.618 -6.085 1.00 0.00 O ATOM 382 CG2 THR A 29 -5.899 6.454 -5.126 1.00 0.00 C ATOM 0 H THR A 29 -5.261 3.911 -6.013 1.00 0.00 H new ATOM 0 HA THR A 29 -2.898 5.171 -6.265 1.00 0.00 H new ATOM 0 HB THR A 29 -5.030 6.092 -7.042 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.633 8.310 -6.396 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.567 7.235 -5.489 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.427 5.500 -5.118 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.572 6.697 -4.115 1.00 0.00 H new ATOM 390 N GLN A 30 -4.030 5.602 -3.175 1.00 0.00 N ATOM 391 CA GLN A 30 -3.628 5.952 -1.818 1.00 0.00 C ATOM 392 C GLN A 30 -2.320 5.263 -1.443 1.00 0.00 C ATOM 393 O GLN A 30 -1.465 5.850 -0.779 1.00 0.00 O ATOM 394 CB GLN A 30 -4.724 5.567 -0.823 1.00 0.00 C ATOM 395 CG GLN A 30 -5.843 6.592 -0.725 1.00 0.00 C ATOM 396 CD GLN A 30 -6.491 6.619 0.645 1.00 0.00 C ATOM 397 OE1 GLN A 30 -6.044 7.334 1.542 1.00 0.00 O ATOM 398 NE2 GLN A 30 -7.552 5.838 0.814 1.00 0.00 N ATOM 0 H GLN A 30 -5.007 5.324 -3.267 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.474 7.030 -1.779 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.147 4.606 -1.115 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.278 5.433 0.162 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.446 7.581 -0.954 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.601 6.370 -1.477 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.889 5.261 0.043 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.030 5.815 1.715 1.00 0.00 H new ATOM 407 N HIS A 31 -2.171 4.013 -1.872 1.00 0.00 N ATOM 408 CA HIS A 31 -0.967 3.244 -1.581 1.00 0.00 C ATOM 409 C HIS A 31 0.178 3.656 -2.501 1.00 0.00 C ATOM 410 O HIS A 31 1.283 3.945 -2.042 1.00 0.00 O ATOM 411 CB HIS A 31 -1.243 1.747 -1.731 1.00 0.00 C ATOM 412 CG HIS A 31 -0.027 0.945 -2.079 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.910 0.556 -1.145 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.402 0.457 -3.266 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.864 -0.135 -1.743 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.579 -0.210 -3.031 1.00 0.00 N ATOM 0 H HIS A 31 -2.869 3.512 -2.422 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.675 3.451 -0.552 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.663 1.368 -0.799 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.998 1.601 -2.504 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.090 0.571 -4.221 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.729 -0.565 -1.261 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.142 -0.686 -3.736 1.00 0.00 H new ATOM 424 N TRP A 32 -0.095 3.681 -3.801 1.00 0.00 N ATOM 425 CA TRP A 32 0.913 4.058 -4.786 1.00 0.00 C ATOM 426 C TRP A 32 1.764 5.216 -4.278 1.00 0.00 C ATOM 427 O TRP A 32 2.968 5.271 -4.532 1.00 0.00 O ATOM 428 CB TRP A 32 0.245 4.441 -6.108 1.00 0.00 C ATOM 429 CG TRP A 32 0.007 3.271 -7.014 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.630 2.105 -6.697 1.00 0.00 C ATOM 431 CD2 TRP A 32 0.405 3.153 -8.384 1.00 0.00 C ATOM 432 NE1 TRP A 32 -0.652 1.270 -7.788 1.00 0.00 N ATOM 433 CE2 TRP A 32 -0.024 1.890 -8.836 1.00 0.00 C ATOM 434 CE3 TRP A 32 1.081 3.993 -9.274 1.00 0.00 C ATOM 435 CZ2 TRP A 32 0.202 1.449 -10.137 1.00 0.00 C ATOM 436 CZ3 TRP A 32 1.305 3.553 -10.565 1.00 0.00 C ATOM 437 CH2 TRP A 32 0.866 2.291 -10.987 1.00 0.00 C ATOM 0 H TRP A 32 -1.005 3.445 -4.197 1.00 0.00 H new ATOM 0 HA TRP A 32 1.563 3.199 -4.951 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.707 4.928 -5.898 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.869 5.170 -6.624 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -1.054 1.873 -5.731 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.068 0.339 -7.814 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.422 4.968 -8.958 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.135 0.476 -10.464 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 1.827 4.193 -11.261 1.00 0.00 H new ATOM 0 HH2 TRP A 32 1.055 1.977 -12.003 1.00 0.00 H new ATOM 448 N ILE A 33 1.133 6.139 -3.560 1.00 0.00 N ATOM 449 CA ILE A 33 1.834 7.295 -3.016 1.00 0.00 C ATOM 450 C ILE A 33 3.108 6.874 -2.291 1.00 0.00 C ATOM 451 O ILE A 33 4.171 7.463 -2.487 1.00 0.00 O ATOM 452 CB ILE A 33 0.942 8.089 -2.044 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.234 8.718 -2.795 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.755 9.159 -1.332 1.00 0.00 C ATOM 455 CD1 ILE A 33 -1.370 9.144 -1.891 1.00 0.00 C ATOM 0 H ILE A 33 0.137 6.108 -3.342 1.00 0.00 H new ATOM 0 HA ILE A 33 2.093 7.933 -3.861 1.00 0.00 H new ATOM 0 HB ILE A 33 0.546 7.403 -1.295 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.122 9.585 -3.351 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.611 8.004 -3.527 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.110 9.711 -0.649 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.562 8.689 -0.770 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.177 9.845 -2.067 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.168 9.581 -2.491 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.753 8.276 -1.354 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.008 9.882 -1.175 1.00 0.00 H new ATOM 467 N THR A 34 2.993 5.849 -1.452 1.00 0.00 N ATOM 468 CA THR A 34 4.135 5.348 -0.697 1.00 0.00 C ATOM 469 C THR A 34 5.353 5.172 -1.596 1.00 0.00 C ATOM 470 O THR A 34 6.492 5.309 -1.149 1.00 0.00 O ATOM 471 CB THR A 34 3.813 4.003 -0.019 1.00 0.00 C ATOM 472 OG1 THR A 34 3.523 3.011 -1.010 1.00 0.00 O ATOM 473 CG2 THR A 34 2.629 4.143 0.926 1.00 0.00 C ATOM 0 H THR A 34 2.121 5.350 -1.278 1.00 0.00 H new ATOM 0 HA THR A 34 4.357 6.089 0.070 1.00 0.00 H new ATOM 0 HB THR A 34 4.685 3.695 0.558 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.869 3.367 -1.647 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.420 3.180 1.393 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.864 4.877 1.697 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.754 4.472 0.366 1.00 0.00 H new ATOM 481 N HIS A 35 5.107 4.867 -2.866 1.00 0.00 N ATOM 482 CA HIS A 35 6.186 4.674 -3.829 1.00 0.00 C ATOM 483 C HIS A 35 6.782 6.013 -4.253 1.00 0.00 C ATOM 484 O HIS A 35 7.994 6.136 -4.434 1.00 0.00 O ATOM 485 CB HIS A 35 5.674 3.919 -5.056 1.00 0.00 C ATOM 486 CG HIS A 35 5.279 2.503 -4.766 1.00 0.00 C ATOM 487 ND1 HIS A 35 6.035 1.656 -3.985 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.199 1.788 -5.158 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.439 0.480 -3.909 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.321 0.534 -4.612 1.00 0.00 N ATOM 0 H HIS A 35 4.171 4.748 -3.252 1.00 0.00 H new ATOM 0 HA HIS A 35 6.967 4.085 -3.349 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.816 4.450 -5.467 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.448 3.922 -5.823 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.918 1.899 -3.536 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.392 2.138 -5.784 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.803 -0.379 -3.365 1.00 0.00 H new ATOM 498 N THR A 36 5.922 7.015 -4.412 1.00 0.00 N ATOM 499 CA THR A 36 6.363 8.343 -4.817 1.00 0.00 C ATOM 500 C THR A 36 5.822 9.413 -3.875 1.00 0.00 C ATOM 501 O THR A 36 4.631 9.723 -3.891 1.00 0.00 O ATOM 502 CB THR A 36 5.918 8.669 -6.255 1.00 0.00 C ATOM 503 OG1 THR A 36 4.489 8.645 -6.343 1.00 0.00 O ATOM 504 CG2 THR A 36 6.509 7.675 -7.243 1.00 0.00 C ATOM 0 H THR A 36 4.916 6.931 -4.266 1.00 0.00 H new ATOM 0 HA THR A 36 7.452 8.341 -4.773 1.00 0.00 H new ATOM 0 HB THR A 36 6.280 9.666 -6.507 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.104 8.995 -5.512 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.181 7.926 -8.252 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.597 7.717 -7.195 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.173 6.669 -6.992 1.00 0.00 H new