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 14 GLN : amide:sc= 0 K(o=0,f=0.57) USER MOD Set 1.2: A 21 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 140:sc= -0.298 USER MOD Set 2.2: A 18 CYS SG : rot -41:sc= -1.31 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -1.33 K(o=-2.8,f=-6) USER MOD Set 2.4: A 35 HIS : no HD1:sc= 0.158 K(o=-2.8,f=-6.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 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 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= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot -74:sc= 0.86 USER MOD Single : A 36 THR OG1 : rot 180:sc=-0.00749 USER MOD ----------------------------------------------------------------- ATOM 139 N TYR A 13 -7.420 -4.380 -10.572 1.00 0.00 N ATOM 140 CA TYR A 13 -6.898 -3.351 -9.680 1.00 0.00 C ATOM 141 C TYR A 13 -5.756 -3.896 -8.828 1.00 0.00 C ATOM 142 O TYR A 13 -5.941 -4.216 -7.655 1.00 0.00 O ATOM 143 CB TYR A 13 -8.011 -2.815 -8.778 1.00 0.00 C ATOM 144 CG TYR A 13 -9.022 -1.960 -9.508 1.00 0.00 C ATOM 145 CD1 TYR A 13 -9.719 -2.455 -10.603 1.00 0.00 C ATOM 146 CD2 TYR A 13 -9.280 -0.656 -9.102 1.00 0.00 C ATOM 147 CE1 TYR A 13 -10.643 -1.677 -11.273 1.00 0.00 C ATOM 148 CE2 TYR A 13 -10.203 0.129 -9.765 1.00 0.00 C ATOM 149 CZ TYR A 13 -10.882 -0.386 -10.850 1.00 0.00 C ATOM 150 OH TYR A 13 -11.802 0.393 -11.514 1.00 0.00 O ATOM 0 HA TYR A 13 -6.513 -2.537 -10.293 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.526 -3.655 -8.313 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.565 -2.229 -7.974 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.535 -3.466 -10.936 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.750 -0.250 -8.254 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.175 -2.077 -12.123 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.392 1.140 -9.436 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.852 1.275 -11.089 1.00 0.00 H new ATOM 160 N GLN A 14 -4.575 -3.999 -9.429 1.00 0.00 N ATOM 161 CA GLN A 14 -3.402 -4.505 -8.726 1.00 0.00 C ATOM 162 C GLN A 14 -2.161 -3.694 -9.082 1.00 0.00 C ATOM 163 O GLN A 14 -1.837 -3.519 -10.258 1.00 0.00 O ATOM 164 CB GLN A 14 -3.176 -5.980 -9.065 1.00 0.00 C ATOM 165 CG GLN A 14 -1.862 -6.531 -8.534 1.00 0.00 C ATOM 166 CD GLN A 14 -1.610 -7.961 -8.972 1.00 0.00 C ATOM 167 OE1 GLN A 14 -2.140 -8.905 -8.385 1.00 0.00 O ATOM 168 NE2 GLN A 14 -0.797 -8.128 -10.009 1.00 0.00 N ATOM 0 H GLN A 14 -4.405 -3.739 -10.401 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.582 -4.408 -7.655 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.998 -6.568 -8.658 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.201 -6.104 -10.148 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.042 -5.900 -8.877 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.866 -6.484 -7.445 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.380 -7.317 -10.466 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.590 -9.067 -10.349 1.00 0.00 H new ATOM 177 N CYS A 15 -1.470 -3.199 -8.061 1.00 0.00 N ATOM 178 CA CYS A 15 -0.265 -2.405 -8.265 1.00 0.00 C ATOM 179 C CYS A 15 0.778 -3.191 -9.055 1.00 0.00 C ATOM 180 O CYS A 15 0.752 -4.422 -9.083 1.00 0.00 O ATOM 181 CB CYS A 15 0.320 -1.971 -6.919 1.00 0.00 C ATOM 182 SG CYS A 15 1.786 -0.899 -7.056 1.00 0.00 S ATOM 0 H CYS A 15 -1.725 -3.334 -7.083 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.538 -1.519 -8.838 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.449 -1.446 -6.353 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.585 -2.860 -6.347 1.00 0.00 H new ATOM 0 HG CYS A 15 1.724 0.038 -6.157 1.00 0.00 H new ATOM 187 N SER A 16 1.694 -2.472 -9.695 1.00 0.00 N ATOM 188 CA SER A 16 2.743 -3.101 -10.488 1.00 0.00 C ATOM 189 C SER A 16 4.112 -2.878 -9.853 1.00 0.00 C ATOM 190 O SER A 16 4.943 -3.785 -9.809 1.00 0.00 O ATOM 191 CB SER A 16 2.734 -2.549 -11.915 1.00 0.00 C ATOM 192 OG SER A 16 3.646 -3.253 -12.740 1.00 0.00 O ATOM 0 H SER A 16 1.731 -1.453 -9.680 1.00 0.00 H new ATOM 0 HA SER A 16 2.547 -4.173 -10.520 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.729 -2.625 -12.331 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.994 -1.491 -11.900 1.00 0.00 H new ATOM 0 HG SER A 16 3.620 -2.882 -13.647 1.00 0.00 H new ATOM 198 N GLU A 17 4.339 -1.663 -9.362 1.00 0.00 N ATOM 199 CA GLU A 17 5.607 -1.320 -8.730 1.00 0.00 C ATOM 200 C GLU A 17 6.059 -2.426 -7.781 1.00 0.00 C ATOM 201 O GLU A 17 7.152 -2.975 -7.925 1.00 0.00 O ATOM 202 CB GLU A 17 5.482 0.001 -7.968 1.00 0.00 C ATOM 203 CG GLU A 17 5.078 1.174 -8.845 1.00 0.00 C ATOM 204 CD GLU A 17 6.131 1.516 -9.882 1.00 0.00 C ATOM 205 OE1 GLU A 17 7.272 1.832 -9.488 1.00 0.00 O ATOM 206 OE2 GLU A 17 5.811 1.468 -11.089 1.00 0.00 O ATOM 0 H GLU A 17 3.662 -0.901 -9.390 1.00 0.00 H new ATOM 0 HA GLU A 17 6.356 -1.209 -9.514 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.747 -0.117 -7.172 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.435 0.227 -7.490 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.140 0.940 -9.348 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.895 2.046 -8.217 1.00 0.00 H new ATOM 213 N CYS A 18 5.211 -2.748 -6.810 1.00 0.00 N ATOM 214 CA CYS A 18 5.521 -3.787 -5.836 1.00 0.00 C ATOM 215 C CYS A 18 4.699 -5.045 -6.102 1.00 0.00 C ATOM 216 O CYS A 18 5.228 -6.156 -6.102 1.00 0.00 O ATOM 217 CB CYS A 18 5.255 -3.281 -4.417 1.00 0.00 C ATOM 218 SG CYS A 18 3.518 -2.829 -4.103 1.00 0.00 S ATOM 0 H CYS A 18 4.303 -2.303 -6.677 1.00 0.00 H new ATOM 0 HA CYS A 18 6.577 -4.037 -5.933 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.553 -4.052 -3.706 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.885 -2.412 -4.228 1.00 0.00 H new ATOM 0 HG CYS A 18 3.041 -2.197 -5.134 1.00 0.00 H new ATOM 223 N GLY A 19 3.402 -4.861 -6.329 1.00 0.00 N ATOM 224 CA GLY A 19 2.528 -5.989 -6.593 1.00 0.00 C ATOM 225 C GLY A 19 1.563 -6.254 -5.455 1.00 0.00 C ATOM 226 O GLY A 19 1.755 -7.184 -4.672 1.00 0.00 O ATOM 0 H GLY A 19 2.941 -3.951 -6.335 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.964 -5.802 -7.507 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.132 -6.879 -6.768 1.00 0.00 H new ATOM 230 N LYS A 20 0.522 -5.434 -5.361 1.00 0.00 N ATOM 231 CA LYS A 20 -0.477 -5.582 -4.310 1.00 0.00 C ATOM 232 C LYS A 20 -1.864 -5.201 -4.819 1.00 0.00 C ATOM 233 O LYS A 20 -2.042 -4.149 -5.433 1.00 0.00 O ATOM 234 CB LYS A 20 -0.110 -4.717 -3.102 1.00 0.00 C ATOM 235 CG LYS A 20 0.964 -5.328 -2.220 1.00 0.00 C ATOM 236 CD LYS A 20 1.631 -4.280 -1.345 1.00 0.00 C ATOM 237 CE LYS A 20 2.760 -4.878 -0.520 1.00 0.00 C ATOM 238 NZ LYS A 20 3.415 -3.859 0.346 1.00 0.00 N ATOM 0 H LYS A 20 0.348 -4.659 -6.001 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.495 -6.629 -4.007 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.231 -3.743 -3.453 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.005 -4.545 -2.504 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.523 -6.101 -1.591 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.715 -5.814 -2.843 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.022 -3.478 -1.971 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.890 -3.834 -0.681 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.369 -5.684 0.100 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.502 -5.319 -1.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.179 -4.307 0.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.811 -3.102 -0.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.713 -3.456 0.999 1.00 0.00 H new ATOM 252 N SER A 21 -2.842 -6.062 -4.559 1.00 0.00 N ATOM 253 CA SER A 21 -4.212 -5.816 -4.994 1.00 0.00 C ATOM 254 C SER A 21 -5.003 -5.089 -3.911 1.00 0.00 C ATOM 255 O SER A 21 -4.898 -5.411 -2.727 1.00 0.00 O ATOM 256 CB SER A 21 -4.902 -7.136 -5.347 1.00 0.00 C ATOM 257 OG SER A 21 -4.211 -7.812 -6.382 1.00 0.00 O ATOM 0 H SER A 21 -2.712 -6.936 -4.049 1.00 0.00 H new ATOM 0 HA SER A 21 -4.178 -5.184 -5.881 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.951 -7.772 -4.463 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.929 -6.942 -5.658 1.00 0.00 H new ATOM 0 HG SER A 21 -4.671 -8.653 -6.588 1.00 0.00 H new ATOM 263 N PHE A 22 -5.796 -4.107 -4.325 1.00 0.00 N ATOM 264 CA PHE A 22 -6.605 -3.332 -3.391 1.00 0.00 C ATOM 265 C PHE A 22 -8.075 -3.351 -3.800 1.00 0.00 C ATOM 266 O PHE A 22 -8.404 -3.579 -4.964 1.00 0.00 O ATOM 267 CB PHE A 22 -6.102 -1.889 -3.323 1.00 0.00 C ATOM 268 CG PHE A 22 -4.726 -1.761 -2.733 1.00 0.00 C ATOM 269 CD1 PHE A 22 -3.635 -2.349 -3.352 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.525 -1.054 -1.558 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.368 -2.233 -2.812 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.261 -0.934 -1.014 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.181 -1.525 -1.640 1.00 0.00 C ATOM 0 H PHE A 22 -5.896 -3.829 -5.301 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.514 -3.788 -2.405 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.099 -1.466 -4.328 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.799 -1.297 -2.730 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.776 -2.905 -4.267 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.366 -0.592 -1.062 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.525 -2.695 -3.305 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.117 -0.378 -0.099 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.193 -1.434 -1.215 1.00 0.00 H new ATOM 283 N SER A 23 -8.955 -3.110 -2.833 1.00 0.00 N ATOM 284 CA SER A 23 -10.390 -3.104 -3.091 1.00 0.00 C ATOM 285 C SER A 23 -10.703 -2.408 -4.412 1.00 0.00 C ATOM 286 O SER A 23 -11.321 -2.990 -5.302 1.00 0.00 O ATOM 287 CB SER A 23 -11.132 -2.408 -1.947 1.00 0.00 C ATOM 288 OG SER A 23 -11.414 -3.315 -0.896 1.00 0.00 O ATOM 0 H SER A 23 -8.699 -2.917 -1.865 1.00 0.00 H new ATOM 0 HA SER A 23 -10.726 -4.139 -3.158 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.530 -1.583 -1.568 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.062 -1.979 -2.320 1.00 0.00 H new ATOM 0 HG SER A 23 -11.887 -2.846 -0.177 1.00 0.00 H new ATOM 294 N GLY A 24 -10.269 -1.156 -4.532 1.00 0.00 N ATOM 295 CA GLY A 24 -10.511 -0.401 -5.747 1.00 0.00 C ATOM 296 C GLY A 24 -9.428 0.625 -6.017 1.00 0.00 C ATOM 297 O GLY A 24 -8.281 0.450 -5.605 1.00 0.00 O ATOM 0 H GLY A 24 -9.755 -0.652 -3.810 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.575 -1.088 -6.591 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.474 0.103 -5.672 1.00 0.00 H new ATOM 301 N SER A 25 -9.791 1.698 -6.712 1.00 0.00 N ATOM 302 CA SER A 25 -8.841 2.754 -7.041 1.00 0.00 C ATOM 303 C SER A 25 -8.522 3.601 -5.813 1.00 0.00 C ATOM 304 O SER A 25 -7.368 3.699 -5.395 1.00 0.00 O ATOM 305 CB SER A 25 -9.398 3.641 -8.156 1.00 0.00 C ATOM 306 OG SER A 25 -8.462 4.637 -8.531 1.00 0.00 O ATOM 0 H SER A 25 -10.737 1.859 -7.058 1.00 0.00 H new ATOM 0 HA SER A 25 -7.920 2.285 -7.386 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.648 3.028 -9.022 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.322 4.113 -7.822 1.00 0.00 H new ATOM 0 HG SER A 25 -8.841 5.190 -9.246 1.00 0.00 H new ATOM 312 N TYR A 26 -9.553 4.211 -5.239 1.00 0.00 N ATOM 313 CA TYR A 26 -9.384 5.052 -4.060 1.00 0.00 C ATOM 314 C TYR A 26 -8.322 4.476 -3.128 1.00 0.00 C ATOM 315 O TYR A 26 -7.398 5.177 -2.714 1.00 0.00 O ATOM 316 CB TYR A 26 -10.711 5.192 -3.313 1.00 0.00 C ATOM 317 CG TYR A 26 -10.790 6.427 -2.445 1.00 0.00 C ATOM 318 CD1 TYR A 26 -10.349 6.405 -1.128 1.00 0.00 C ATOM 319 CD2 TYR A 26 -11.305 7.618 -2.943 1.00 0.00 C ATOM 320 CE1 TYR A 26 -10.420 7.531 -0.331 1.00 0.00 C ATOM 321 CE2 TYR A 26 -11.379 8.750 -2.154 1.00 0.00 C ATOM 322 CZ TYR A 26 -10.935 8.701 -0.849 1.00 0.00 C ATOM 323 OH TYR A 26 -11.006 9.825 -0.059 1.00 0.00 O ATOM 0 H TYR A 26 -10.515 4.139 -5.571 1.00 0.00 H new ATOM 0 HA TYR A 26 -9.056 6.037 -4.392 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -11.525 5.215 -4.037 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.863 4.310 -2.690 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.943 5.491 -0.720 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -11.653 7.659 -3.964 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -10.074 7.495 0.692 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -11.782 9.668 -2.557 1.00 0.00 H new ATOM 0 HH TYR A 26 -11.392 10.563 -0.575 1.00 0.00 H new ATOM 333 N ARG A 27 -8.460 3.195 -2.803 1.00 0.00 N ATOM 334 CA ARG A 27 -7.514 2.524 -1.920 1.00 0.00 C ATOM 335 C ARG A 27 -6.147 2.396 -2.586 1.00 0.00 C ATOM 336 O ARG A 27 -5.120 2.716 -1.986 1.00 0.00 O ATOM 337 CB ARG A 27 -8.037 1.140 -1.534 1.00 0.00 C ATOM 338 CG ARG A 27 -9.160 1.177 -0.510 1.00 0.00 C ATOM 339 CD ARG A 27 -8.617 1.239 0.909 1.00 0.00 C ATOM 340 NE ARG A 27 -7.864 0.039 1.261 1.00 0.00 N ATOM 341 CZ ARG A 27 -6.961 -0.004 2.234 1.00 0.00 C ATOM 342 NH1 ARG A 27 -6.701 1.081 2.950 1.00 0.00 N ATOM 343 NH2 ARG A 27 -6.317 -1.135 2.494 1.00 0.00 N ATOM 0 H ARG A 27 -9.218 2.601 -3.138 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.405 3.127 -1.019 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.391 0.632 -2.431 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.213 0.548 -1.136 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.795 2.043 -0.696 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.786 0.292 -0.623 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.974 2.113 1.013 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.444 1.366 1.608 1.00 0.00 H new ATOM 0 HE ARG A 27 -8.041 -0.814 0.730 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.195 1.952 2.754 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.007 1.045 3.697 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.515 -1.972 1.946 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.624 -1.167 3.241 1.00 0.00 H new ATOM 357 N LEU A 28 -6.141 1.924 -3.827 1.00 0.00 N ATOM 358 CA LEU A 28 -4.900 1.752 -4.575 1.00 0.00 C ATOM 359 C LEU A 28 -4.053 3.019 -4.523 1.00 0.00 C ATOM 360 O LEU A 28 -2.834 2.958 -4.354 1.00 0.00 O ATOM 361 CB LEU A 28 -5.204 1.388 -6.029 1.00 0.00 C ATOM 362 CG LEU A 28 -4.090 0.665 -6.787 1.00 0.00 C ATOM 363 CD1 LEU A 28 -4.062 -0.810 -6.416 1.00 0.00 C ATOM 364 CD2 LEU A 28 -4.269 0.835 -8.289 1.00 0.00 C ATOM 0 H LEU A 28 -6.982 1.653 -4.337 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.336 0.941 -4.114 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.095 0.760 -6.047 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.448 2.303 -6.568 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.136 1.109 -6.502 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.263 -1.308 -6.965 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.885 -0.913 -5.345 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.018 -1.268 -6.671 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.467 0.314 -8.812 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.230 0.418 -8.590 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.238 1.895 -8.541 1.00 0.00 H new ATOM 376 N THR A 29 -4.706 4.168 -4.666 1.00 0.00 N ATOM 377 CA THR A 29 -4.014 5.450 -4.634 1.00 0.00 C ATOM 378 C THR A 29 -3.287 5.650 -3.309 1.00 0.00 C ATOM 379 O THR A 29 -2.087 5.921 -3.284 1.00 0.00 O ATOM 380 CB THR A 29 -4.990 6.621 -4.853 1.00 0.00 C ATOM 381 OG1 THR A 29 -5.723 6.428 -6.068 1.00 0.00 O ATOM 382 CG2 THR A 29 -4.242 7.945 -4.912 1.00 0.00 C ATOM 0 H THR A 29 -5.714 4.237 -4.805 1.00 0.00 H new ATOM 0 HA THR A 29 -3.287 5.436 -5.446 1.00 0.00 H new ATOM 0 HB THR A 29 -5.683 6.649 -4.012 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.342 7.176 -6.199 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.952 8.757 -5.067 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.708 8.104 -3.975 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.529 7.924 -5.736 1.00 0.00 H new ATOM 390 N GLN A 30 -4.022 5.513 -2.210 1.00 0.00 N ATOM 391 CA GLN A 30 -3.446 5.678 -0.881 1.00 0.00 C ATOM 392 C GLN A 30 -2.126 4.924 -0.762 1.00 0.00 C ATOM 393 O GLN A 30 -1.154 5.436 -0.206 1.00 0.00 O ATOM 394 CB GLN A 30 -4.425 5.188 0.187 1.00 0.00 C ATOM 395 CG GLN A 30 -5.734 5.961 0.213 1.00 0.00 C ATOM 396 CD GLN A 30 -6.561 5.667 1.449 1.00 0.00 C ATOM 397 OE1 GLN A 30 -6.163 5.991 2.569 1.00 0.00 O ATOM 398 NE2 GLN A 30 -7.720 5.050 1.253 1.00 0.00 N ATOM 0 H GLN A 30 -5.017 5.288 -2.214 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.252 6.739 -0.726 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.639 4.133 0.015 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.950 5.262 1.165 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.522 7.029 0.168 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.315 5.714 -0.675 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.011 4.800 0.308 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.319 4.826 2.047 1.00 0.00 H new ATOM 407 N HIS A 31 -2.098 3.703 -1.288 1.00 0.00 N ATOM 408 CA HIS A 31 -0.896 2.878 -1.240 1.00 0.00 C ATOM 409 C HIS A 31 0.151 3.386 -2.226 1.00 0.00 C ATOM 410 O HIS A 31 1.293 3.653 -1.851 1.00 0.00 O ATOM 411 CB HIS A 31 -1.240 1.421 -1.550 1.00 0.00 C ATOM 412 CG HIS A 31 -0.101 0.649 -2.142 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.980 0.218 -1.403 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.120 0.230 -3.410 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.818 -0.431 -2.191 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.320 -0.439 -3.414 1.00 0.00 N ATOM 0 H HIS A 31 -2.893 3.264 -1.752 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.482 2.940 -0.233 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.563 0.929 -0.632 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.084 1.394 -2.240 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.112 0.376 -0.404 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.526 0.391 -4.260 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.752 -0.879 -1.887 1.00 0.00 H new ATOM 424 N TRP A 32 -0.245 3.517 -3.487 1.00 0.00 N ATOM 425 CA TRP A 32 0.661 3.993 -4.527 1.00 0.00 C ATOM 426 C TRP A 32 1.543 5.122 -4.006 1.00 0.00 C ATOM 427 O TRP A 32 2.746 5.153 -4.266 1.00 0.00 O ATOM 428 CB TRP A 32 -0.133 4.469 -5.744 1.00 0.00 C ATOM 429 CG TRP A 32 -0.399 3.383 -6.742 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.939 2.154 -6.492 1.00 0.00 C ATOM 431 CD2 TRP A 32 -0.133 3.428 -8.149 1.00 0.00 C ATOM 432 NE1 TRP A 32 -1.026 1.432 -7.658 1.00 0.00 N ATOM 433 CE2 TRP A 32 -0.539 2.191 -8.689 1.00 0.00 C ATOM 434 CE3 TRP A 32 0.405 4.392 -9.004 1.00 0.00 C ATOM 435 CZ2 TRP A 32 -0.421 1.897 -10.044 1.00 0.00 C ATOM 436 CZ3 TRP A 32 0.522 4.098 -10.350 1.00 0.00 C ATOM 437 CH2 TRP A 32 0.110 2.860 -10.859 1.00 0.00 C ATOM 0 H TRP A 32 -1.187 3.301 -3.814 1.00 0.00 H new ATOM 0 HA TRP A 32 1.303 3.163 -4.823 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -1.083 4.885 -5.409 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.414 5.276 -6.233 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -1.252 1.801 -5.520 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.394 0.484 -7.742 1.00 0.00 H new ATOM 0 HE3 TRP A 32 0.724 5.350 -8.621 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.737 0.943 -10.439 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.938 4.836 -11.020 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.213 2.661 -11.916 1.00 0.00 H new ATOM 448 N ILE A 33 0.937 6.048 -3.270 1.00 0.00 N ATOM 449 CA ILE A 33 1.669 7.178 -2.711 1.00 0.00 C ATOM 450 C ILE A 33 3.052 6.754 -2.229 1.00 0.00 C ATOM 451 O ILE A 33 4.043 7.448 -2.459 1.00 0.00 O ATOM 452 CB ILE A 33 0.904 7.821 -1.539 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.414 8.424 -2.031 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.761 8.883 -0.867 1.00 0.00 C ATOM 455 CD1 ILE A 33 -1.401 8.705 -0.920 1.00 0.00 C ATOM 0 H ILE A 33 -0.058 6.038 -3.047 1.00 0.00 H new ATOM 0 HA ILE A 33 1.775 7.911 -3.511 1.00 0.00 H new ATOM 0 HB ILE A 33 0.676 7.048 -0.805 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -0.204 9.352 -2.563 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.871 7.742 -2.748 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.207 9.328 -0.041 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.675 8.426 -0.487 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.016 9.656 -1.591 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.312 9.131 -1.341 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.641 7.776 -0.403 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -0.963 9.411 -0.214 1.00 0.00 H new ATOM 467 N THR A 34 3.113 5.607 -1.560 1.00 0.00 N ATOM 468 CA THR A 34 4.375 5.088 -1.046 1.00 0.00 C ATOM 469 C THR A 34 5.477 5.186 -2.094 1.00 0.00 C ATOM 470 O THR A 34 6.551 5.728 -1.831 1.00 0.00 O ATOM 471 CB THR A 34 4.237 3.621 -0.596 1.00 0.00 C ATOM 472 OG1 THR A 34 3.905 2.795 -1.718 1.00 0.00 O ATOM 473 CG2 THR A 34 3.169 3.482 0.477 1.00 0.00 C ATOM 0 H THR A 34 2.303 5.020 -1.361 1.00 0.00 H new ATOM 0 HA THR A 34 4.642 5.700 -0.185 1.00 0.00 H new ATOM 0 HB THR A 34 5.191 3.300 -0.178 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.966 2.936 -1.961 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.090 2.438 0.779 1.00 0.00 H new ATOM 0 HG22 THR A 34 3.440 4.090 1.341 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.211 3.819 0.082 1.00 0.00 H new ATOM 481 N HIS A 35 5.205 4.659 -3.283 1.00 0.00 N ATOM 482 CA HIS A 35 6.175 4.688 -4.372 1.00 0.00 C ATOM 483 C HIS A 35 6.417 6.118 -4.846 1.00 0.00 C ATOM 484 O HIS A 35 7.540 6.488 -5.189 1.00 0.00 O ATOM 485 CB HIS A 35 5.690 3.827 -5.539 1.00 0.00 C ATOM 486 CG HIS A 35 5.091 2.522 -5.112 1.00 0.00 C ATOM 487 ND1 HIS A 35 5.812 1.537 -4.471 1.00 0.00 N ATOM 488 CD2 HIS A 35 3.831 2.044 -5.236 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.022 0.509 -4.220 1.00 0.00 C ATOM 490 NE2 HIS A 35 3.814 0.791 -4.675 1.00 0.00 N ATOM 0 H HIS A 35 4.321 4.207 -3.517 1.00 0.00 H new ATOM 0 HA HIS A 35 7.116 4.283 -3.998 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.950 4.387 -6.110 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.528 3.631 -6.208 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.995 2.553 -5.691 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.314 -0.406 -3.727 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.001 0.178 -4.619 1.00 0.00 H new ATOM 498 N THR A 36 5.356 6.918 -4.863 1.00 0.00 N ATOM 499 CA THR A 36 5.452 8.306 -5.297 1.00 0.00 C ATOM 500 C THR A 36 6.586 9.029 -4.578 1.00 0.00 C ATOM 501 O THR A 36 7.388 9.722 -5.205 1.00 0.00 O ATOM 502 CB THR A 36 4.135 9.065 -5.047 1.00 0.00 C ATOM 503 OG1 THR A 36 3.045 8.373 -5.666 1.00 0.00 O ATOM 504 CG2 THR A 36 4.216 10.483 -5.592 1.00 0.00 C ATOM 0 H THR A 36 4.420 6.628 -4.581 1.00 0.00 H new ATOM 0 HA THR A 36 5.656 8.289 -6.368 1.00 0.00 H new ATOM 0 HB THR A 36 3.969 9.115 -3.971 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.211 8.861 -5.501 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.275 10.999 -5.404 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.028 11.017 -5.098 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.404 10.450 -6.665 1.00 0.00 H new