USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 184 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 -159:sc= 0.366 USER MOD Set 1.2: A 18 CYS SG : rot -127:sc= -1.02 USER MOD Set 1.3: A 31 HIS : no HE2:sc=-0.00956 X(o=-0.6,f=-1) USER MOD Set 1.4: A 35 HIS : no HE2:sc= 0.0625 K(o=-0.6,f=-2.6) USER MOD Single : A 12 THR OG1 : rot -19:sc= 0.217 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= -0.0322 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0519 X(o=-0.052,f=0) USER MOD Single : A 33 ASN : amide:sc= -2.63! C(o=-2.6!,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 -6.857 9.006 -8.191 1.00 0.00 N ATOM 128 CA THR A 12 -7.690 7.836 -7.946 1.00 0.00 C ATOM 129 C THR A 12 -7.037 6.571 -8.492 1.00 0.00 C ATOM 130 O THR A 12 -6.949 6.381 -9.706 1.00 0.00 O ATOM 131 CB THR A 12 -9.084 7.996 -8.582 1.00 0.00 C ATOM 132 OG1 THR A 12 -8.958 8.492 -9.920 1.00 0.00 O ATOM 133 CG2 THR A 12 -9.947 8.943 -7.763 1.00 0.00 C ATOM 0 HA THR A 12 -7.800 7.747 -6.865 1.00 0.00 H new ATOM 0 HB THR A 12 -9.565 7.018 -8.602 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.077 8.905 -10.034 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.926 9.040 -8.232 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.065 8.547 -6.754 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.469 9.921 -7.715 1.00 0.00 H new ATOM 141 N TRP A 13 -6.580 5.710 -7.591 1.00 0.00 N ATOM 142 CA TRP A 13 -5.935 4.462 -7.983 1.00 0.00 C ATOM 143 C TRP A 13 -6.797 3.262 -7.608 1.00 0.00 C ATOM 144 O TRP A 13 -6.643 2.686 -6.531 1.00 0.00 O ATOM 145 CB TRP A 13 -4.560 4.345 -7.323 1.00 0.00 C ATOM 146 CG TRP A 13 -3.767 5.616 -7.372 1.00 0.00 C ATOM 147 CD1 TRP A 13 -3.327 6.349 -6.308 1.00 0.00 C ATOM 148 CD2 TRP A 13 -3.322 6.303 -8.547 1.00 0.00 C ATOM 149 NE1 TRP A 13 -2.635 7.451 -6.750 1.00 0.00 N ATOM 150 CE2 TRP A 13 -2.617 7.445 -8.120 1.00 0.00 C ATOM 151 CE3 TRP A 13 -3.449 6.064 -9.918 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -2.044 8.344 -9.015 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -2.879 6.957 -10.805 1.00 0.00 C ATOM 154 CH2 TRP A 13 -2.183 8.085 -10.352 1.00 0.00 C ATOM 0 H TRP A 13 -6.644 5.853 -6.583 1.00 0.00 H new ATOM 0 HA TRP A 13 -5.810 4.471 -9.066 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.689 4.045 -6.283 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -3.995 3.553 -7.815 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.498 6.100 -5.271 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.205 8.159 -6.155 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -3.983 5.197 -10.278 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.509 9.215 -8.667 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.972 6.782 -11.867 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -1.748 8.763 -11.071 1.00 0.00 H new ATOM 165 N LYS A 14 -7.705 2.888 -8.504 1.00 0.00 N ATOM 166 CA LYS A 14 -8.592 1.755 -8.268 1.00 0.00 C ATOM 167 C LYS A 14 -7.946 0.453 -8.732 1.00 0.00 C ATOM 168 O LYS A 14 -7.100 0.453 -9.626 1.00 0.00 O ATOM 169 CB LYS A 14 -9.923 1.963 -8.993 1.00 0.00 C ATOM 170 CG LYS A 14 -10.551 3.321 -8.734 1.00 0.00 C ATOM 171 CD LYS A 14 -11.476 3.734 -9.867 1.00 0.00 C ATOM 172 CE LYS A 14 -12.810 3.008 -9.789 1.00 0.00 C ATOM 173 NZ LYS A 14 -13.650 3.262 -10.992 1.00 0.00 N ATOM 0 H LYS A 14 -7.846 3.354 -9.401 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.776 1.687 -7.196 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.766 1.843 -10.065 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.621 1.185 -8.684 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.110 3.292 -7.799 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.767 4.068 -8.613 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.643 4.810 -9.828 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.999 3.520 -10.824 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.635 1.937 -9.687 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.347 3.329 -8.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.551 2.750 -10.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.838 4.281 -11.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.149 2.932 -11.841 1.00 0.00 H new ATOM 187 N CYS A 15 -8.351 -0.654 -8.119 1.00 0.00 N ATOM 188 CA CYS A 15 -7.813 -1.963 -8.470 1.00 0.00 C ATOM 189 C CYS A 15 -8.542 -2.545 -9.678 1.00 0.00 C ATOM 190 O CYS A 15 -9.461 -1.928 -10.218 1.00 0.00 O ATOM 191 CB CYS A 15 -7.927 -2.920 -7.282 1.00 0.00 C ATOM 192 SG CYS A 15 -6.636 -4.204 -7.235 1.00 0.00 S ATOM 0 H CYS A 15 -9.050 -0.671 -7.377 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.761 -1.838 -8.728 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.884 -2.343 -6.359 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.904 -3.403 -7.311 1.00 0.00 H new ATOM 0 HG CYS A 15 -7.040 -5.199 -6.503 1.00 0.00 H new ATOM 197 N ARG A 16 -8.126 -3.736 -10.095 1.00 0.00 N ATOM 198 CA ARG A 16 -8.739 -4.401 -11.239 1.00 0.00 C ATOM 199 C ARG A 16 -9.702 -5.493 -10.781 1.00 0.00 C ATOM 200 O ARG A 16 -10.862 -5.522 -11.192 1.00 0.00 O ATOM 201 CB ARG A 16 -7.662 -5.003 -12.143 1.00 0.00 C ATOM 202 CG ARG A 16 -6.802 -6.050 -11.453 1.00 0.00 C ATOM 203 CD ARG A 16 -5.477 -6.246 -12.173 1.00 0.00 C ATOM 204 NE ARG A 16 -5.622 -7.069 -13.371 1.00 0.00 N ATOM 205 CZ ARG A 16 -4.726 -7.104 -14.351 1.00 0.00 C ATOM 206 NH1 ARG A 16 -3.626 -6.368 -14.274 1.00 0.00 N ATOM 207 NH2 ARG A 16 -4.929 -7.878 -15.409 1.00 0.00 N ATOM 0 H ARG A 16 -7.368 -4.260 -9.658 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.302 -3.656 -11.802 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.140 -5.454 -13.013 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -7.020 -4.203 -12.511 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -6.616 -5.748 -10.422 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.340 -6.997 -11.415 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.067 -5.274 -12.448 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.762 -6.714 -11.496 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.457 -7.648 -13.460 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.466 -5.773 -13.461 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.939 -6.397 -15.028 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.774 -8.447 -15.470 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.241 -7.904 -16.161 1.00 0.00 H new ATOM 221 N GLU A 17 -9.212 -6.388 -9.930 1.00 0.00 N ATOM 222 CA GLU A 17 -10.030 -7.482 -9.418 1.00 0.00 C ATOM 223 C GLU A 17 -11.040 -6.973 -8.394 1.00 0.00 C ATOM 224 O GLU A 17 -12.236 -6.885 -8.675 1.00 0.00 O ATOM 225 CB GLU A 17 -9.145 -8.558 -8.786 1.00 0.00 C ATOM 226 CG GLU A 17 -8.532 -9.513 -9.797 1.00 0.00 C ATOM 227 CD GLU A 17 -9.522 -10.548 -10.295 1.00 0.00 C ATOM 228 OE1 GLU A 17 -10.160 -11.213 -9.452 1.00 0.00 O ATOM 229 OE2 GLU A 17 -9.659 -10.693 -11.528 1.00 0.00 O ATOM 0 H GLU A 17 -8.254 -6.378 -9.580 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.575 -7.916 -10.256 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.346 -8.075 -8.224 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.737 -9.130 -8.071 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.150 -8.943 -10.644 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.680 -10.019 -9.343 1.00 0.00 H new ATOM 236 N CYS A 18 -10.551 -6.640 -7.204 1.00 0.00 N ATOM 237 CA CYS A 18 -11.409 -6.140 -6.136 1.00 0.00 C ATOM 238 C CYS A 18 -11.904 -4.732 -6.450 1.00 0.00 C ATOM 239 O CYS A 18 -12.797 -4.212 -5.780 1.00 0.00 O ATOM 240 CB CYS A 18 -10.655 -6.143 -4.805 1.00 0.00 C ATOM 241 SG CYS A 18 -9.416 -4.817 -4.649 1.00 0.00 S ATOM 0 H CYS A 18 -9.564 -6.707 -6.955 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.273 -6.800 -6.058 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.375 -6.050 -3.992 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.158 -7.106 -4.683 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.268 -5.332 -4.324 1.00 0.00 H new ATOM 246 N ASP A 19 -11.319 -4.119 -7.474 1.00 0.00 N ATOM 247 CA ASP A 19 -11.701 -2.771 -7.878 1.00 0.00 C ATOM 248 C ASP A 19 -11.803 -1.849 -6.667 1.00 0.00 C ATOM 249 O ASP A 19 -12.773 -1.107 -6.520 1.00 0.00 O ATOM 250 CB ASP A 19 -13.034 -2.799 -8.627 1.00 0.00 C ATOM 251 CG ASP A 19 -14.179 -3.271 -7.753 1.00 0.00 C ATOM 252 OD1 ASP A 19 -14.349 -4.500 -7.610 1.00 0.00 O ATOM 253 OD2 ASP A 19 -14.906 -2.412 -7.212 1.00 0.00 O ATOM 0 H ASP A 19 -10.579 -4.535 -8.039 1.00 0.00 H new ATOM 0 HA ASP A 19 -10.928 -2.384 -8.542 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.256 -1.801 -9.004 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -12.947 -3.455 -9.493 1.00 0.00 H new ATOM 258 N MET A 20 -10.795 -1.903 -5.803 1.00 0.00 N ATOM 259 CA MET A 20 -10.771 -1.072 -4.604 1.00 0.00 C ATOM 260 C MET A 20 -10.007 0.224 -4.856 1.00 0.00 C ATOM 261 O MET A 20 -9.001 0.235 -5.567 1.00 0.00 O ATOM 262 CB MET A 20 -10.134 -1.835 -3.441 1.00 0.00 C ATOM 263 CG MET A 20 -9.842 -0.963 -2.230 1.00 0.00 C ATOM 264 SD MET A 20 -11.240 -0.857 -1.097 1.00 0.00 S ATOM 265 CE MET A 20 -10.656 -1.875 0.257 1.00 0.00 C ATOM 0 H MET A 20 -9.984 -2.513 -5.910 1.00 0.00 H new ATOM 0 HA MET A 20 -11.800 -0.822 -4.345 1.00 0.00 H new ATOM 0 HB2 MET A 20 -10.798 -2.647 -3.143 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.205 -2.292 -3.782 1.00 0.00 H new ATOM 0 HG2 MET A 20 -8.978 -1.363 -1.699 1.00 0.00 H new ATOM 0 HG3 MET A 20 -9.574 0.039 -2.565 1.00 0.00 H new ATOM 0 HE1 MET A 20 -11.413 -1.908 1.040 1.00 0.00 H new ATOM 0 HE2 MET A 20 -10.463 -2.885 -0.104 1.00 0.00 H new ATOM 0 HE3 MET A 20 -9.736 -1.452 0.660 1.00 0.00 H new ATOM 275 N CYS A 21 -10.491 1.314 -4.271 1.00 0.00 N ATOM 276 CA CYS A 21 -9.854 2.616 -4.433 1.00 0.00 C ATOM 277 C CYS A 21 -8.733 2.804 -3.415 1.00 0.00 C ATOM 278 O CYS A 21 -8.864 2.415 -2.254 1.00 0.00 O ATOM 279 CB CYS A 21 -10.886 3.735 -4.286 1.00 0.00 C ATOM 280 SG CYS A 21 -12.421 3.447 -5.197 1.00 0.00 S ATOM 0 H CYS A 21 -11.322 1.322 -3.680 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.423 2.659 -5.433 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.121 3.861 -3.229 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.443 4.670 -4.628 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.231 4.446 -5.009 1.00 0.00 H new ATOM 286 N PHE A 22 -7.632 3.402 -3.858 1.00 0.00 N ATOM 287 CA PHE A 22 -6.488 3.639 -2.987 1.00 0.00 C ATOM 288 C PHE A 22 -5.931 5.045 -3.191 1.00 0.00 C ATOM 289 O PHE A 22 -5.709 5.478 -4.321 1.00 0.00 O ATOM 290 CB PHE A 22 -5.394 2.602 -3.252 1.00 0.00 C ATOM 291 CG PHE A 22 -5.789 1.204 -2.870 1.00 0.00 C ATOM 292 CD1 PHE A 22 -6.451 0.386 -3.771 1.00 0.00 C ATOM 293 CD2 PHE A 22 -5.498 0.708 -1.609 1.00 0.00 C ATOM 294 CE1 PHE A 22 -6.815 -0.901 -3.423 1.00 0.00 C ATOM 295 CE2 PHE A 22 -5.859 -0.579 -1.256 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.519 -1.384 -2.163 1.00 0.00 C ATOM 0 H PHE A 22 -7.508 3.731 -4.815 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.824 3.546 -1.954 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.135 2.621 -4.311 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.497 2.882 -2.699 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.685 0.759 -4.757 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.984 1.334 -0.894 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.330 -1.528 -4.135 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.625 -0.955 -0.271 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.803 -2.389 -1.888 1.00 0.00 H new ATOM 306 N SER A 23 -5.709 5.753 -2.087 1.00 0.00 N ATOM 307 CA SER A 23 -5.183 7.111 -2.144 1.00 0.00 C ATOM 308 C SER A 23 -3.660 7.101 -2.240 1.00 0.00 C ATOM 309 O SER A 23 -2.986 7.957 -1.668 1.00 0.00 O ATOM 310 CB SER A 23 -5.621 7.903 -0.910 1.00 0.00 C ATOM 311 OG SER A 23 -7.031 7.880 -0.765 1.00 0.00 O ATOM 0 H SER A 23 -5.885 5.408 -1.143 1.00 0.00 H new ATOM 0 HA SER A 23 -5.583 7.591 -3.037 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.153 7.483 -0.019 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.277 8.934 -0.994 1.00 0.00 H new ATOM 0 HG SER A 23 -7.286 8.391 0.031 1.00 0.00 H new ATOM 317 N GLN A 24 -3.126 6.125 -2.968 1.00 0.00 N ATOM 318 CA GLN A 24 -1.683 6.002 -3.139 1.00 0.00 C ATOM 319 C GLN A 24 -1.350 5.041 -4.276 1.00 0.00 C ATOM 320 O GLN A 24 -1.489 3.827 -4.136 1.00 0.00 O ATOM 321 CB GLN A 24 -1.034 5.519 -1.841 1.00 0.00 C ATOM 322 CG GLN A 24 -0.627 6.647 -0.907 1.00 0.00 C ATOM 323 CD GLN A 24 0.551 6.280 -0.027 1.00 0.00 C ATOM 324 OE1 GLN A 24 0.465 5.370 0.797 1.00 0.00 O ATOM 325 NE2 GLN A 24 1.661 6.989 -0.197 1.00 0.00 N ATOM 0 H GLN A 24 -3.671 5.409 -3.448 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.287 6.986 -3.391 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.729 4.860 -1.320 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.153 4.925 -2.084 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.374 7.528 -1.497 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.475 6.917 -0.278 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.688 7.735 -0.892 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.486 6.788 0.368 1.00 0.00 H new ATOM 334 N ALA A 25 -0.910 5.595 -5.401 1.00 0.00 N ATOM 335 CA ALA A 25 -0.555 4.787 -6.562 1.00 0.00 C ATOM 336 C ALA A 25 0.298 3.590 -6.157 1.00 0.00 C ATOM 337 O ALA A 25 -0.022 2.448 -6.488 1.00 0.00 O ATOM 338 CB ALA A 25 0.177 5.636 -7.591 1.00 0.00 C ATOM 0 H ALA A 25 -0.791 6.599 -5.533 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.476 4.410 -7.007 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.436 5.021 -8.452 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.467 6.455 -7.911 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.087 6.041 -7.148 1.00 0.00 H new ATOM 344 N SER A 26 1.385 3.858 -5.441 1.00 0.00 N ATOM 345 CA SER A 26 2.286 2.803 -4.995 1.00 0.00 C ATOM 346 C SER A 26 1.546 1.783 -4.135 1.00 0.00 C ATOM 347 O SER A 26 1.731 0.575 -4.287 1.00 0.00 O ATOM 348 CB SER A 26 3.454 3.399 -4.207 1.00 0.00 C ATOM 349 OG SER A 26 2.991 4.131 -3.085 1.00 0.00 O ATOM 0 H SER A 26 1.663 4.798 -5.157 1.00 0.00 H new ATOM 0 HA SER A 26 2.674 2.295 -5.878 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.118 2.601 -3.876 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.039 4.052 -4.855 1.00 0.00 H new ATOM 0 HG SER A 26 3.756 4.500 -2.597 1.00 0.00 H new ATOM 355 N SER A 27 0.707 2.278 -3.231 1.00 0.00 N ATOM 356 CA SER A 27 -0.059 1.412 -2.343 1.00 0.00 C ATOM 357 C SER A 27 -0.869 0.395 -3.143 1.00 0.00 C ATOM 358 O SER A 27 -0.941 -0.781 -2.782 1.00 0.00 O ATOM 359 CB SER A 27 -0.993 2.245 -1.464 1.00 0.00 C ATOM 360 OG SER A 27 -1.421 1.507 -0.332 1.00 0.00 O ATOM 0 H SER A 27 0.540 3.275 -3.094 1.00 0.00 H new ATOM 0 HA SER A 27 0.643 0.873 -1.706 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.480 3.150 -1.139 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.859 2.560 -2.045 1.00 0.00 H new ATOM 0 HG SER A 27 -2.016 2.062 0.215 1.00 0.00 H new ATOM 366 N LEU A 28 -1.476 0.855 -4.230 1.00 0.00 N ATOM 367 CA LEU A 28 -2.281 -0.013 -5.082 1.00 0.00 C ATOM 368 C LEU A 28 -1.404 -1.024 -5.814 1.00 0.00 C ATOM 369 O LEU A 28 -1.712 -2.215 -5.854 1.00 0.00 O ATOM 370 CB LEU A 28 -3.070 0.820 -6.094 1.00 0.00 C ATOM 371 CG LEU A 28 -3.832 0.035 -7.162 1.00 0.00 C ATOM 372 CD1 LEU A 28 -4.989 -0.730 -6.539 1.00 0.00 C ATOM 373 CD2 LEU A 28 -4.334 0.969 -8.253 1.00 0.00 C ATOM 0 H LEU A 28 -1.426 1.825 -4.543 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.979 -0.557 -4.446 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.783 1.438 -5.548 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.378 1.498 -6.594 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.149 -0.685 -7.613 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.519 -1.283 -7.315 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.605 -1.428 -5.795 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.673 -0.029 -6.061 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.874 0.393 -9.005 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.001 1.712 -7.817 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.487 1.471 -8.720 1.00 0.00 H new ATOM 385 N ARG A 29 -0.308 -0.541 -6.390 1.00 0.00 N ATOM 386 CA ARG A 29 0.615 -1.402 -7.119 1.00 0.00 C ATOM 387 C ARG A 29 1.040 -2.591 -6.263 1.00 0.00 C ATOM 388 O ARG A 29 1.009 -3.737 -6.714 1.00 0.00 O ATOM 389 CB ARG A 29 1.848 -0.609 -7.557 1.00 0.00 C ATOM 390 CG ARG A 29 1.683 0.081 -8.901 1.00 0.00 C ATOM 391 CD ARG A 29 2.504 1.358 -8.977 1.00 0.00 C ATOM 392 NE ARG A 29 3.909 1.090 -9.267 1.00 0.00 N ATOM 393 CZ ARG A 29 4.374 0.841 -10.487 1.00 0.00 C ATOM 394 NH1 ARG A 29 3.548 0.829 -11.524 1.00 0.00 N ATOM 395 NH2 ARG A 29 5.667 0.606 -10.670 1.00 0.00 N ATOM 0 H ARG A 29 -0.038 0.442 -6.366 1.00 0.00 H new ATOM 0 HA ARG A 29 0.100 -1.778 -8.003 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.076 0.140 -6.799 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.704 -1.282 -7.607 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.988 -0.597 -9.699 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.631 0.314 -9.065 1.00 0.00 H new ATOM 0 HD2 ARG A 29 2.092 2.008 -9.749 1.00 0.00 H new ATOM 0 HD3 ARG A 29 2.425 1.896 -8.032 1.00 0.00 H new ATOM 0 HE ARG A 29 4.571 1.094 -8.491 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.554 1.011 -11.386 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.907 0.638 -12.460 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.305 0.616 -9.874 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.023 0.415 -11.607 1.00 0.00 H new ATOM 409 N LEU A 30 1.438 -2.312 -5.027 1.00 0.00 N ATOM 410 CA LEU A 30 1.870 -3.359 -4.107 1.00 0.00 C ATOM 411 C LEU A 30 0.696 -4.242 -3.698 1.00 0.00 C ATOM 412 O LEU A 30 0.789 -5.470 -3.729 1.00 0.00 O ATOM 413 CB LEU A 30 2.515 -2.740 -2.866 1.00 0.00 C ATOM 414 CG LEU A 30 3.850 -2.027 -3.087 1.00 0.00 C ATOM 415 CD1 LEU A 30 4.275 -1.288 -1.828 1.00 0.00 C ATOM 416 CD2 LEU A 30 4.921 -3.021 -3.511 1.00 0.00 C ATOM 0 H LEU A 30 1.471 -1.370 -4.638 1.00 0.00 H new ATOM 0 HA LEU A 30 2.605 -3.979 -4.620 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.813 -2.027 -2.434 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.665 -3.528 -2.128 1.00 0.00 H new ATOM 0 HG LEU A 30 3.723 -1.297 -3.886 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.227 -0.787 -2.004 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.518 -0.548 -1.567 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.385 -1.998 -1.009 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.864 -2.496 -3.664 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.047 -3.774 -2.733 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.621 -3.505 -4.440 1.00 0.00 H new ATOM 428 N HIS A 31 -0.408 -3.610 -3.315 1.00 0.00 N ATOM 429 CA HIS A 31 -1.602 -4.339 -2.902 1.00 0.00 C ATOM 430 C HIS A 31 -1.919 -5.464 -3.883 1.00 0.00 C ATOM 431 O HIS A 31 -2.097 -6.614 -3.485 1.00 0.00 O ATOM 432 CB HIS A 31 -2.795 -3.388 -2.796 1.00 0.00 C ATOM 433 CG HIS A 31 -4.117 -4.058 -3.014 1.00 0.00 C ATOM 434 ND1 HIS A 31 -4.824 -4.674 -2.002 1.00 0.00 N ATOM 435 CD2 HIS A 31 -4.860 -4.206 -4.135 1.00 0.00 C ATOM 436 CE1 HIS A 31 -5.945 -5.173 -2.493 1.00 0.00 C ATOM 437 NE2 HIS A 31 -5.991 -4.902 -3.785 1.00 0.00 N ATOM 0 H HIS A 31 -0.501 -2.595 -3.282 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.409 -4.778 -1.923 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.791 -2.922 -1.811 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.677 -2.588 -3.527 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.528 -4.735 -1.028 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.610 -3.844 -5.121 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.696 -5.711 -1.933 1.00 0.00 H new ATOM 445 N GLN A 32 -1.987 -5.122 -5.166 1.00 0.00 N ATOM 446 CA GLN A 32 -2.284 -6.103 -6.202 1.00 0.00 C ATOM 447 C GLN A 32 -1.537 -7.408 -5.946 1.00 0.00 C ATOM 448 O GLN A 32 -1.995 -8.482 -6.334 1.00 0.00 O ATOM 449 CB GLN A 32 -1.911 -5.550 -7.579 1.00 0.00 C ATOM 450 CG GLN A 32 -2.890 -4.513 -8.104 1.00 0.00 C ATOM 451 CD GLN A 32 -2.458 -3.921 -9.431 1.00 0.00 C ATOM 452 OE1 GLN A 32 -2.552 -4.569 -10.473 1.00 0.00 O ATOM 453 NE2 GLN A 32 -1.981 -2.682 -9.398 1.00 0.00 N ATOM 0 H GLN A 32 -1.840 -4.174 -5.512 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.354 -6.307 -6.178 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.917 -5.105 -7.526 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.853 -6.375 -8.289 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.872 -4.971 -8.218 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.994 -3.713 -7.371 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.921 -2.182 -8.511 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.675 -2.230 -10.260 1.00 0.00 H new ATOM 462 N ASN A 33 -0.385 -7.306 -5.291 1.00 0.00 N ATOM 463 CA ASN A 33 0.426 -8.479 -4.984 1.00 0.00 C ATOM 464 C ASN A 33 -0.429 -9.587 -4.374 1.00 0.00 C ATOM 465 O ASN A 33 -0.295 -10.757 -4.732 1.00 0.00 O ATOM 466 CB ASN A 33 1.557 -8.106 -4.024 1.00 0.00 C ATOM 467 CG ASN A 33 2.541 -7.131 -4.642 1.00 0.00 C ATOM 468 OD1 ASN A 33 2.447 -6.803 -5.825 1.00 0.00 O ATOM 469 ND2 ASN A 33 3.492 -6.664 -3.842 1.00 0.00 N ATOM 0 H ASN A 33 0.008 -6.424 -4.963 1.00 0.00 H new ATOM 0 HA ASN A 33 0.856 -8.847 -5.916 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.133 -7.667 -3.121 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.086 -9.010 -3.721 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.183 -6.006 -4.202 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.531 -6.964 -2.868 1.00 0.00 H new ATOM 476 N VAL A 34 -1.308 -9.208 -3.451 1.00 0.00 N ATOM 477 CA VAL A 34 -2.185 -10.168 -2.793 1.00 0.00 C ATOM 478 C VAL A 34 -3.010 -10.947 -3.811 1.00 0.00 C ATOM 479 O VAL A 34 -3.275 -12.136 -3.632 1.00 0.00 O ATOM 480 CB VAL A 34 -3.137 -9.471 -1.803 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.348 -8.748 -0.722 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.057 -8.508 -2.537 1.00 0.00 C ATOM 0 H VAL A 34 -1.431 -8.244 -3.143 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.544 -10.858 -2.245 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.753 -10.231 -1.322 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.038 -8.262 -0.032 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.735 -9.466 -0.177 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.705 -7.997 -1.181 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.723 -8.025 -1.822 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.460 -7.751 -3.046 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.649 -9.057 -3.270 1.00 0.00 H new ATOM 492 N HIS A 35 -3.414 -10.269 -4.881 1.00 0.00 N ATOM 493 CA HIS A 35 -4.209 -10.898 -5.929 1.00 0.00 C ATOM 494 C HIS A 35 -3.387 -11.938 -6.684 1.00 0.00 C ATOM 495 O HIS A 35 -3.846 -13.057 -6.916 1.00 0.00 O ATOM 496 CB HIS A 35 -4.734 -9.842 -6.903 1.00 0.00 C ATOM 497 CG HIS A 35 -5.830 -8.994 -6.333 1.00 0.00 C ATOM 498 ND1 HIS A 35 -6.856 -9.505 -5.567 1.00 0.00 N ATOM 499 CD2 HIS A 35 -6.054 -7.662 -6.421 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.665 -8.524 -5.209 1.00 0.00 C ATOM 501 NE2 HIS A 35 -7.201 -7.395 -5.714 1.00 0.00 N ATOM 0 H HIS A 35 -3.204 -9.284 -5.045 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.054 -11.400 -5.458 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.909 -9.198 -7.208 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.100 -10.338 -7.802 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.972 -10.487 -5.316 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.445 -6.943 -6.949 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.555 -8.627 -4.606 1.00 0.00 H new