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 72:sc= 1.52 USER MOD Set 1.2: A 18 CYS SG : rot -59:sc= -0.61 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.565 K(o=1.1,f=-4.3!) USER MOD Set 1.4: A 34 THR OG1 : rot -59:sc= 1.14 USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.52 K(o=1.1,f=-1.2) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 16 SER OG : rot -59:sc= 0.26 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= -0.0303 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= -0.0178 K(o=-0.018,f=-1.4) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 139 N TYR A 13 -7.120 -4.432 -10.525 1.00 0.00 N ATOM 140 CA TYR A 13 -6.424 -3.415 -9.745 1.00 0.00 C ATOM 141 C TYR A 13 -5.168 -3.989 -9.098 1.00 0.00 C ATOM 142 O TYR A 13 -5.170 -4.338 -7.917 1.00 0.00 O ATOM 143 CB TYR A 13 -7.351 -2.845 -8.669 1.00 0.00 C ATOM 144 CG TYR A 13 -8.543 -2.102 -9.229 1.00 0.00 C ATOM 145 CD1 TYR A 13 -9.720 -2.771 -9.538 1.00 0.00 C ATOM 146 CD2 TYR A 13 -8.491 -0.731 -9.448 1.00 0.00 C ATOM 147 CE1 TYR A 13 -10.812 -2.096 -10.050 1.00 0.00 C ATOM 148 CE2 TYR A 13 -9.578 -0.048 -9.959 1.00 0.00 C ATOM 149 CZ TYR A 13 -10.736 -0.735 -10.258 1.00 0.00 C ATOM 150 OH TYR A 13 -11.821 -0.058 -10.767 1.00 0.00 O ATOM 0 HA TYR A 13 -6.128 -2.614 -10.422 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.705 -3.660 -8.038 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.781 -2.171 -8.030 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.783 -3.837 -9.375 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.586 -0.190 -9.215 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.720 -2.632 -10.286 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.521 1.018 -10.123 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.603 0.894 -10.852 1.00 0.00 H new ATOM 160 N GLN A 14 -4.098 -4.084 -9.880 1.00 0.00 N ATOM 161 CA GLN A 14 -2.834 -4.616 -9.384 1.00 0.00 C ATOM 162 C GLN A 14 -1.741 -3.553 -9.428 1.00 0.00 C ATOM 163 O GLN A 14 -1.292 -3.154 -10.503 1.00 0.00 O ATOM 164 CB GLN A 14 -2.411 -5.834 -10.206 1.00 0.00 C ATOM 165 CG GLN A 14 -1.106 -6.459 -9.741 1.00 0.00 C ATOM 166 CD GLN A 14 -0.495 -7.377 -10.782 1.00 0.00 C ATOM 167 OE1 GLN A 14 -1.180 -7.846 -11.692 1.00 0.00 O ATOM 168 NE2 GLN A 14 0.801 -7.638 -10.653 1.00 0.00 N ATOM 0 H GLN A 14 -4.081 -3.800 -10.859 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.979 -4.919 -8.347 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.200 -6.585 -10.160 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.311 -5.540 -11.251 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.396 -5.669 -9.497 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.283 -7.022 -8.825 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.330 -7.228 -9.883 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.267 -8.249 -11.324 1.00 0.00 H new ATOM 177 N CYS A 15 -1.316 -3.099 -8.254 1.00 0.00 N ATOM 178 CA CYS A 15 -0.276 -2.082 -8.158 1.00 0.00 C ATOM 179 C CYS A 15 0.942 -2.468 -8.992 1.00 0.00 C ATOM 180 O CYS A 15 1.693 -3.374 -8.630 1.00 0.00 O ATOM 181 CB CYS A 15 0.135 -1.879 -6.699 1.00 0.00 C ATOM 182 SG CYS A 15 1.281 -0.488 -6.435 1.00 0.00 S ATOM 0 H CYS A 15 -1.676 -3.420 -7.355 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.680 -1.148 -8.548 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.761 -1.716 -6.100 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.601 -2.794 -6.333 1.00 0.00 H new ATOM 0 HG CYS A 15 0.643 0.635 -6.584 1.00 0.00 H new ATOM 187 N SER A 16 1.130 -1.776 -10.111 1.00 0.00 N ATOM 188 CA SER A 16 2.255 -2.048 -10.999 1.00 0.00 C ATOM 189 C SER A 16 3.503 -1.301 -10.540 1.00 0.00 C ATOM 190 O SER A 16 4.206 -0.693 -11.347 1.00 0.00 O ATOM 191 CB SER A 16 1.906 -1.650 -12.434 1.00 0.00 C ATOM 192 OG SER A 16 2.881 -2.126 -13.346 1.00 0.00 O ATOM 0 H SER A 16 0.518 -1.023 -10.425 1.00 0.00 H new ATOM 0 HA SER A 16 2.462 -3.118 -10.966 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.928 -2.052 -12.699 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.834 -0.565 -12.507 1.00 0.00 H new ATOM 0 HG SER A 16 3.758 -1.758 -13.109 1.00 0.00 H new ATOM 198 N GLU A 17 3.771 -1.351 -9.239 1.00 0.00 N ATOM 199 CA GLU A 17 4.933 -0.678 -8.672 1.00 0.00 C ATOM 200 C GLU A 17 5.675 -1.594 -7.704 1.00 0.00 C ATOM 201 O GLU A 17 6.901 -1.548 -7.602 1.00 0.00 O ATOM 202 CB GLU A 17 4.508 0.605 -7.954 1.00 0.00 C ATOM 203 CG GLU A 17 4.482 1.827 -8.856 1.00 0.00 C ATOM 204 CD GLU A 17 4.413 3.126 -8.076 1.00 0.00 C ATOM 205 OE1 GLU A 17 3.296 3.528 -7.690 1.00 0.00 O ATOM 206 OE2 GLU A 17 5.477 3.740 -7.852 1.00 0.00 O ATOM 0 H GLU A 17 3.199 -1.851 -8.558 1.00 0.00 H new ATOM 0 HA GLU A 17 5.606 -0.422 -9.490 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.517 0.460 -7.525 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.191 0.790 -7.125 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.374 1.831 -9.483 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.623 1.763 -9.524 1.00 0.00 H new ATOM 213 N CYS A 18 4.921 -2.427 -6.993 1.00 0.00 N ATOM 214 CA CYS A 18 5.504 -3.354 -6.031 1.00 0.00 C ATOM 215 C CYS A 18 4.936 -4.758 -6.216 1.00 0.00 C ATOM 216 O CYS A 18 5.676 -5.741 -6.241 1.00 0.00 O ATOM 217 CB CYS A 18 5.244 -2.871 -4.603 1.00 0.00 C ATOM 218 SG CYS A 18 3.481 -2.802 -4.150 1.00 0.00 S ATOM 0 H CYS A 18 3.905 -2.478 -7.066 1.00 0.00 H new ATOM 0 HA CYS A 18 6.579 -3.390 -6.205 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.761 -3.532 -3.908 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.678 -1.879 -4.482 1.00 0.00 H new ATOM 0 HG CYS A 18 2.857 -1.994 -4.955 1.00 0.00 H new ATOM 223 N GLY A 19 3.615 -4.844 -6.344 1.00 0.00 N ATOM 224 CA GLY A 19 2.969 -6.131 -6.525 1.00 0.00 C ATOM 225 C GLY A 19 1.904 -6.397 -5.480 1.00 0.00 C ATOM 226 O GLY A 19 1.961 -7.397 -4.765 1.00 0.00 O ATOM 0 H GLY A 19 2.981 -4.045 -6.326 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.519 -6.172 -7.517 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.720 -6.920 -6.483 1.00 0.00 H new ATOM 230 N LYS A 20 0.929 -5.499 -5.390 1.00 0.00 N ATOM 231 CA LYS A 20 -0.155 -5.640 -4.424 1.00 0.00 C ATOM 232 C LYS A 20 -1.502 -5.330 -5.069 1.00 0.00 C ATOM 233 O LYS A 20 -1.659 -4.311 -5.741 1.00 0.00 O ATOM 234 CB LYS A 20 0.076 -4.713 -3.229 1.00 0.00 C ATOM 235 CG LYS A 20 1.252 -5.123 -2.360 1.00 0.00 C ATOM 236 CD LYS A 20 1.172 -4.491 -0.980 1.00 0.00 C ATOM 237 CE LYS A 20 0.401 -5.372 -0.008 1.00 0.00 C ATOM 238 NZ LYS A 20 0.763 -5.085 1.408 1.00 0.00 N ATOM 0 H LYS A 20 0.867 -4.665 -5.974 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.167 -6.673 -4.077 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.240 -3.699 -3.593 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.826 -4.690 -2.618 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.273 -6.209 -2.263 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.183 -4.828 -2.843 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.178 -4.320 -0.598 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.688 -3.517 -1.052 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.669 -5.217 -0.148 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.603 -6.420 -0.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.216 -5.706 2.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.779 -5.257 1.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.547 -4.092 1.627 1.00 0.00 H new ATOM 252 N SER A 21 -2.471 -6.216 -4.860 1.00 0.00 N ATOM 253 CA SER A 21 -3.804 -6.037 -5.423 1.00 0.00 C ATOM 254 C SER A 21 -4.728 -5.348 -4.424 1.00 0.00 C ATOM 255 O SER A 21 -4.635 -5.573 -3.217 1.00 0.00 O ATOM 256 CB SER A 21 -4.393 -7.389 -5.831 1.00 0.00 C ATOM 257 OG SER A 21 -5.768 -7.269 -6.153 1.00 0.00 O ATOM 0 H SER A 21 -2.358 -7.064 -4.305 1.00 0.00 H new ATOM 0 HA SER A 21 -3.717 -5.404 -6.306 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.848 -7.783 -6.689 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.268 -8.104 -5.018 1.00 0.00 H new ATOM 0 HG SER A 21 -6.121 -8.146 -6.412 1.00 0.00 H new ATOM 263 N PHE A 22 -5.620 -4.505 -4.935 1.00 0.00 N ATOM 264 CA PHE A 22 -6.561 -3.781 -4.089 1.00 0.00 C ATOM 265 C PHE A 22 -7.950 -3.755 -4.719 1.00 0.00 C ATOM 266 O PHE A 22 -8.105 -3.418 -5.893 1.00 0.00 O ATOM 267 CB PHE A 22 -6.069 -2.352 -3.851 1.00 0.00 C ATOM 268 CG PHE A 22 -4.808 -2.279 -3.039 1.00 0.00 C ATOM 269 CD1 PHE A 22 -3.577 -2.534 -3.622 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.853 -1.957 -1.692 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.414 -2.468 -2.878 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.693 -1.889 -0.943 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.473 -2.146 -1.536 1.00 0.00 C ATOM 0 H PHE A 22 -5.711 -4.307 -5.931 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.625 -4.300 -3.133 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.900 -1.870 -4.814 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.851 -1.787 -3.344 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.526 -2.787 -4.671 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.805 -1.757 -1.222 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.461 -2.668 -3.345 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.741 -1.635 0.106 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.566 -2.095 -0.952 1.00 0.00 H new ATOM 283 N SER A 23 -8.958 -4.113 -3.931 1.00 0.00 N ATOM 284 CA SER A 23 -10.334 -4.135 -4.412 1.00 0.00 C ATOM 285 C SER A 23 -10.911 -2.724 -4.473 1.00 0.00 C ATOM 286 O SER A 23 -11.979 -2.453 -3.926 1.00 0.00 O ATOM 287 CB SER A 23 -11.200 -5.013 -3.505 1.00 0.00 C ATOM 288 OG SER A 23 -11.130 -4.579 -2.158 1.00 0.00 O ATOM 0 H SER A 23 -8.848 -4.392 -2.956 1.00 0.00 H new ATOM 0 HA SER A 23 -10.334 -4.553 -5.419 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.235 -4.985 -3.846 1.00 0.00 H new ATOM 0 HB3 SER A 23 -10.870 -6.050 -3.574 1.00 0.00 H new ATOM 0 HG SER A 23 -11.693 -5.155 -1.599 1.00 0.00 H new ATOM 294 N GLY A 24 -10.195 -1.828 -5.145 1.00 0.00 N ATOM 295 CA GLY A 24 -10.650 -0.455 -5.267 1.00 0.00 C ATOM 296 C GLY A 24 -9.645 0.428 -5.980 1.00 0.00 C ATOM 297 O GLY A 24 -8.452 0.124 -6.009 1.00 0.00 O ATOM 0 H GLY A 24 -9.308 -2.028 -5.607 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.595 -0.436 -5.810 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -10.844 -0.050 -4.274 1.00 0.00 H new ATOM 301 N SER A 25 -10.127 1.524 -6.557 1.00 0.00 N ATOM 302 CA SER A 25 -9.263 2.451 -7.278 1.00 0.00 C ATOM 303 C SER A 25 -8.610 3.442 -6.320 1.00 0.00 C ATOM 304 O SER A 25 -7.409 3.703 -6.401 1.00 0.00 O ATOM 305 CB SER A 25 -10.063 3.205 -8.342 1.00 0.00 C ATOM 306 OG SER A 25 -11.101 3.969 -7.753 1.00 0.00 O ATOM 0 H SER A 25 -11.111 1.792 -6.539 1.00 0.00 H new ATOM 0 HA SER A 25 -8.478 1.873 -7.766 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.398 3.861 -8.904 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.487 2.496 -9.053 1.00 0.00 H new ATOM 0 HG SER A 25 -11.596 4.443 -8.453 1.00 0.00 H new ATOM 312 N TYR A 26 -9.409 3.992 -5.412 1.00 0.00 N ATOM 313 CA TYR A 26 -8.911 4.956 -4.439 1.00 0.00 C ATOM 314 C TYR A 26 -7.823 4.338 -3.566 1.00 0.00 C ATOM 315 O TYR A 26 -6.699 4.837 -3.508 1.00 0.00 O ATOM 316 CB TYR A 26 -10.056 5.465 -3.562 1.00 0.00 C ATOM 317 CG TYR A 26 -9.785 6.815 -2.936 1.00 0.00 C ATOM 318 CD1 TYR A 26 -9.791 7.973 -3.705 1.00 0.00 C ATOM 319 CD2 TYR A 26 -9.523 6.933 -1.577 1.00 0.00 C ATOM 320 CE1 TYR A 26 -9.544 9.208 -3.137 1.00 0.00 C ATOM 321 CE2 TYR A 26 -9.276 8.164 -1.001 1.00 0.00 C ATOM 322 CZ TYR A 26 -9.287 9.298 -1.785 1.00 0.00 C ATOM 323 OH TYR A 26 -9.041 10.526 -1.216 1.00 0.00 O ATOM 0 H TYR A 26 -10.405 3.786 -5.330 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.480 5.795 -4.985 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -10.963 5.528 -4.163 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.248 4.739 -2.772 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.992 7.906 -4.764 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -9.512 6.047 -0.960 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.552 10.098 -3.748 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.075 8.238 0.058 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.880 10.415 -0.256 1.00 0.00 H new ATOM 333 N ARG A 27 -8.166 3.246 -2.890 1.00 0.00 N ATOM 334 CA ARG A 27 -7.220 2.558 -2.019 1.00 0.00 C ATOM 335 C ARG A 27 -5.865 2.404 -2.703 1.00 0.00 C ATOM 336 O ARG A 27 -4.820 2.629 -2.091 1.00 0.00 O ATOM 337 CB ARG A 27 -7.764 1.184 -1.625 1.00 0.00 C ATOM 338 CG ARG A 27 -7.142 0.623 -0.357 1.00 0.00 C ATOM 339 CD ARG A 27 -7.610 1.383 0.875 1.00 0.00 C ATOM 340 NE ARG A 27 -7.496 0.579 2.089 1.00 0.00 N ATOM 341 CZ ARG A 27 -8.407 -0.309 2.471 1.00 0.00 C ATOM 342 NH1 ARG A 27 -9.494 -0.506 1.737 1.00 0.00 N ATOM 343 NH2 ARG A 27 -8.233 -1.002 3.589 1.00 0.00 N ATOM 0 H ARG A 27 -9.091 2.819 -2.929 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.087 3.160 -1.120 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.843 1.255 -1.489 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.591 0.486 -2.444 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.403 -0.431 -0.257 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.056 0.677 -0.428 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.020 2.293 0.986 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.647 1.690 0.739 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.671 0.706 2.676 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.632 0.025 0.877 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.192 -1.188 2.032 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.399 -0.853 4.157 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.934 -1.683 3.881 1.00 0.00 H new ATOM 357 N LEU A 28 -5.890 2.019 -3.974 1.00 0.00 N ATOM 358 CA LEU A 28 -4.663 1.834 -4.742 1.00 0.00 C ATOM 359 C LEU A 28 -3.822 3.107 -4.739 1.00 0.00 C ATOM 360 O LEU A 28 -2.636 3.080 -4.407 1.00 0.00 O ATOM 361 CB LEU A 28 -4.994 1.432 -6.180 1.00 0.00 C ATOM 362 CG LEU A 28 -3.832 0.881 -7.007 1.00 0.00 C ATOM 363 CD1 LEU A 28 -3.715 -0.625 -6.826 1.00 0.00 C ATOM 364 CD2 LEU A 28 -4.010 1.231 -8.477 1.00 0.00 C ATOM 0 H LEU A 28 -6.746 1.829 -4.495 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.086 1.038 -4.272 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.783 0.681 -6.154 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.400 2.303 -6.695 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.909 1.342 -6.654 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.883 -1.000 -7.422 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.540 -0.853 -5.775 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.639 -1.103 -7.152 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.174 0.831 -9.050 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.941 0.799 -8.844 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.043 2.314 -8.592 1.00 0.00 H new ATOM 376 N THR A 29 -4.443 4.222 -5.109 1.00 0.00 N ATOM 377 CA THR A 29 -3.753 5.505 -5.147 1.00 0.00 C ATOM 378 C THR A 29 -3.184 5.865 -3.780 1.00 0.00 C ATOM 379 O THR A 29 -2.088 6.416 -3.680 1.00 0.00 O ATOM 380 CB THR A 29 -4.691 6.634 -5.613 1.00 0.00 C ATOM 381 OG1 THR A 29 -5.229 6.323 -6.904 1.00 0.00 O ATOM 382 CG2 THR A 29 -3.952 7.962 -5.673 1.00 0.00 C ATOM 0 H THR A 29 -5.424 4.262 -5.387 1.00 0.00 H new ATOM 0 HA THR A 29 -2.936 5.403 -5.862 1.00 0.00 H new ATOM 0 HB THR A 29 -5.504 6.721 -4.892 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.826 7.045 -7.192 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.635 8.744 -6.005 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.569 8.210 -4.683 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.121 7.885 -6.374 1.00 0.00 H new ATOM 390 N GLN A 30 -3.934 5.548 -2.730 1.00 0.00 N ATOM 391 CA GLN A 30 -3.503 5.839 -1.368 1.00 0.00 C ATOM 392 C GLN A 30 -2.217 5.090 -1.032 1.00 0.00 C ATOM 393 O GLN A 30 -1.316 5.637 -0.396 1.00 0.00 O ATOM 394 CB GLN A 30 -4.601 5.463 -0.371 1.00 0.00 C ATOM 395 CG GLN A 30 -5.576 6.594 -0.085 1.00 0.00 C ATOM 396 CD GLN A 30 -5.007 7.627 0.868 1.00 0.00 C ATOM 397 OE1 GLN A 30 -3.893 7.478 1.371 1.00 0.00 O ATOM 398 NE2 GLN A 30 -5.771 8.683 1.121 1.00 0.00 N ATOM 0 H GLN A 30 -4.843 5.090 -2.796 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.308 6.909 -1.297 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.154 4.607 -0.758 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.139 5.148 0.564 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.848 7.080 -1.022 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.492 6.181 0.337 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.688 8.766 0.682 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.441 9.411 1.754 1.00 0.00 H new ATOM 407 N HIS A 31 -2.140 3.835 -1.464 1.00 0.00 N ATOM 408 CA HIS A 31 -0.964 3.011 -1.209 1.00 0.00 C ATOM 409 C HIS A 31 0.193 3.419 -2.116 1.00 0.00 C ATOM 410 O HIS A 31 1.335 3.528 -1.671 1.00 0.00 O ATOM 411 CB HIS A 31 -1.295 1.533 -1.420 1.00 0.00 C ATOM 412 CG HIS A 31 -0.109 0.701 -1.797 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.924 0.424 -0.926 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.205 0.082 -2.959 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.823 -0.327 -1.536 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.410 -0.550 -2.771 1.00 0.00 N ATOM 0 H HIS A 31 -2.877 3.367 -1.992 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.662 3.164 -0.173 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.733 1.133 -0.505 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.052 1.446 -2.200 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.382 0.085 -3.865 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.739 -0.696 -1.100 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.906 -1.102 -3.471 1.00 0.00 H new ATOM 424 N TRP A 32 -0.111 3.642 -3.390 1.00 0.00 N ATOM 425 CA TRP A 32 0.903 4.038 -4.360 1.00 0.00 C ATOM 426 C TRP A 32 1.825 5.105 -3.779 1.00 0.00 C ATOM 427 O TRP A 32 3.041 5.056 -3.966 1.00 0.00 O ATOM 428 CB TRP A 32 0.242 4.558 -5.637 1.00 0.00 C ATOM 429 CG TRP A 32 -0.046 3.480 -6.638 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.669 2.288 -6.402 1.00 0.00 C ATOM 431 CD2 TRP A 32 0.279 3.496 -8.032 1.00 0.00 C ATOM 432 NE1 TRP A 32 -0.750 1.562 -7.565 1.00 0.00 N ATOM 433 CE2 TRP A 32 -0.177 2.281 -8.580 1.00 0.00 C ATOM 434 CE3 TRP A 32 0.908 4.419 -8.871 1.00 0.00 C ATOM 435 CZ2 TRP A 32 -0.021 1.968 -9.928 1.00 0.00 C ATOM 436 CZ3 TRP A 32 1.063 4.107 -10.209 1.00 0.00 C ATOM 437 CH2 TRP A 32 0.599 2.890 -10.726 1.00 0.00 C ATOM 0 H TRP A 32 -1.052 3.555 -3.775 1.00 0.00 H new ATOM 0 HA TRP A 32 1.501 3.160 -4.601 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.690 5.061 -5.377 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.890 5.305 -6.095 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -1.043 1.964 -5.442 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.169 0.637 -7.658 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.267 5.360 -8.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.377 1.031 -10.329 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 1.549 4.813 -10.866 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.734 2.676 -11.776 1.00 0.00 H new ATOM 448 N ILE A 33 1.239 6.067 -3.074 1.00 0.00 N ATOM 449 CA ILE A 33 2.009 7.144 -2.466 1.00 0.00 C ATOM 450 C ILE A 33 3.241 6.602 -1.748 1.00 0.00 C ATOM 451 O ILE A 33 4.309 7.214 -1.775 1.00 0.00 O ATOM 452 CB ILE A 33 1.158 7.949 -1.466 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.070 8.536 -2.164 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.991 9.053 -0.830 1.00 0.00 C ATOM 455 CD1 ILE A 33 -1.142 9.007 -1.207 1.00 0.00 C ATOM 0 H ILE A 33 0.234 6.122 -2.910 1.00 0.00 H new ATOM 0 HA ILE A 33 2.324 7.803 -3.275 1.00 0.00 H new ATOM 0 HB ILE A 33 0.818 7.277 -0.678 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.242 9.374 -2.787 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.494 7.784 -2.830 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.376 9.613 -0.126 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.837 8.612 -0.302 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.358 9.725 -1.606 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.982 9.411 -1.772 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.483 8.168 -0.600 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -0.735 9.782 -0.558 1.00 0.00 H new ATOM 467 N THR A 34 3.085 5.448 -1.106 1.00 0.00 N ATOM 468 CA THR A 34 4.183 4.823 -0.381 1.00 0.00 C ATOM 469 C THR A 34 5.433 4.730 -1.249 1.00 0.00 C ATOM 470 O THR A 34 6.550 4.927 -0.770 1.00 0.00 O ATOM 471 CB THR A 34 3.804 3.411 0.105 1.00 0.00 C ATOM 472 OG1 THR A 34 3.555 2.557 -1.017 1.00 0.00 O ATOM 473 CG2 THR A 34 2.571 3.458 0.995 1.00 0.00 C ATOM 0 H THR A 34 2.208 4.928 -1.074 1.00 0.00 H new ATOM 0 HA THR A 34 4.390 5.454 0.483 1.00 0.00 H new ATOM 0 HB THR A 34 4.637 3.015 0.685 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.832 2.934 -1.561 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.322 2.450 1.326 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.773 4.085 1.863 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.733 3.873 0.434 1.00 0.00 H new ATOM 481 N HIS A 35 5.238 4.430 -2.529 1.00 0.00 N ATOM 482 CA HIS A 35 6.350 4.312 -3.465 1.00 0.00 C ATOM 483 C HIS A 35 6.945 5.682 -3.777 1.00 0.00 C ATOM 484 O HIS A 35 8.162 5.831 -3.898 1.00 0.00 O ATOM 485 CB HIS A 35 5.888 3.638 -4.757 1.00 0.00 C ATOM 486 CG HIS A 35 5.141 2.360 -4.532 1.00 0.00 C ATOM 487 ND1 HIS A 35 5.617 1.341 -3.734 1.00 0.00 N ATOM 488 CD2 HIS A 35 3.945 1.939 -5.004 1.00 0.00 C ATOM 489 CE1 HIS A 35 4.746 0.348 -3.726 1.00 0.00 C ATOM 490 NE2 HIS A 35 3.722 0.685 -4.489 1.00 0.00 N ATOM 0 H HIS A 35 4.320 4.264 -2.942 1.00 0.00 H new ATOM 0 HA HIS A 35 7.121 3.698 -2.999 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.251 4.329 -5.310 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.757 3.436 -5.383 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.288 2.487 -5.663 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.853 -0.582 -3.187 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.900 0.108 -4.667 1.00 0.00 H new ATOM 498 N THR A 36 6.079 6.683 -3.906 1.00 0.00 N ATOM 499 CA THR A 36 6.518 8.040 -4.206 1.00 0.00 C ATOM 500 C THR A 36 7.352 8.612 -3.065 1.00 0.00 C ATOM 501 O THR A 36 8.411 9.197 -3.292 1.00 0.00 O ATOM 502 CB THR A 36 5.320 8.972 -4.468 1.00 0.00 C ATOM 503 OG1 THR A 36 4.430 8.371 -5.415 1.00 0.00 O ATOM 504 CG2 THR A 36 5.789 10.322 -4.991 1.00 0.00 C ATOM 0 H THR A 36 5.069 6.579 -3.807 1.00 0.00 H new ATOM 0 HA THR A 36 7.129 7.984 -5.107 1.00 0.00 H new ATOM 0 HB THR A 36 4.796 9.128 -3.525 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.670 8.969 -5.575 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.926 10.963 -5.169 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.443 10.790 -4.255 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.335 10.181 -5.924 1.00 0.00 H new