USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 178 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 160:sc= -0.0986 USER MOD Set 1.2: A 18 CYS SG : rot -40:sc= -1.21 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -3.84 K(o=-9.8,f=-13) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.62! C(o=-9.8!,f=-14!) USER MOD Single : A 13 HIS : no HD1:sc= -4.81 K(o=-4.8,f=-5.9!) USER MOD Single : A 14 GLN : amide:sc= -0.157 K(o=-0.16,f=-1.8!) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.271) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.22 X(o=-1.2,f=-1.6) USER MOD Single : A 29 ASN : amide:sc= -0.549 K(o=-0.55,f=-2.9!) USER MOD Single : A 30 GLN : amide:sc= -0.511 X(o=-0.51,f=-0.57) USER MOD Single : A 32 GLN : amide:sc= -0.0571 K(o=-0.057,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 135 N HIS A 13 -8.843 -0.658 -1.467 1.00 0.00 N ATOM 136 CA HIS A 13 -7.848 0.380 -1.712 1.00 0.00 C ATOM 137 C HIS A 13 -6.471 -0.059 -1.223 1.00 0.00 C ATOM 138 O HIS A 13 -6.223 -0.126 -0.020 1.00 0.00 O ATOM 139 CB HIS A 13 -8.257 1.681 -1.020 1.00 0.00 C ATOM 140 CG HIS A 13 -9.694 2.045 -1.229 1.00 0.00 C ATOM 141 ND1 HIS A 13 -10.180 2.538 -2.422 1.00 0.00 N ATOM 142 CD2 HIS A 13 -10.755 1.984 -0.390 1.00 0.00 C ATOM 143 CE1 HIS A 13 -11.476 2.766 -2.307 1.00 0.00 C ATOM 144 NE2 HIS A 13 -11.850 2.437 -1.083 1.00 0.00 N ATOM 0 HA HIS A 13 -7.794 0.550 -2.787 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.066 1.590 0.049 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.628 2.492 -1.388 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.742 1.642 0.634 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -12.120 3.155 -3.082 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -12.798 2.508 -0.713 1.00 0.00 H new ATOM 152 N GLN A 14 -5.582 -0.358 -2.165 1.00 0.00 N ATOM 153 CA GLN A 14 -4.232 -0.793 -1.829 1.00 0.00 C ATOM 154 C GLN A 14 -3.211 0.288 -2.168 1.00 0.00 C ATOM 155 O GLN A 14 -3.324 0.963 -3.192 1.00 0.00 O ATOM 156 CB GLN A 14 -3.889 -2.085 -2.572 1.00 0.00 C ATOM 157 CG GLN A 14 -2.462 -2.556 -2.347 1.00 0.00 C ATOM 158 CD GLN A 14 -2.298 -4.048 -2.564 1.00 0.00 C ATOM 159 OE1 GLN A 14 -3.272 -4.762 -2.804 1.00 0.00 O ATOM 160 NE2 GLN A 14 -1.062 -4.527 -2.482 1.00 0.00 N ATOM 0 H GLN A 14 -5.772 -0.307 -3.166 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.195 -0.979 -0.756 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.576 -2.870 -2.255 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.049 -1.934 -3.640 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.796 -2.019 -3.022 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.157 -2.305 -1.331 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.284 -3.899 -2.281 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.891 -5.523 -2.620 1.00 0.00 H new ATOM 169 N CYS A 15 -2.216 0.449 -1.302 1.00 0.00 N ATOM 170 CA CYS A 15 -1.176 1.449 -1.509 1.00 0.00 C ATOM 171 C CYS A 15 -0.228 1.025 -2.627 1.00 0.00 C ATOM 172 O CYS A 15 -0.197 -0.142 -3.021 1.00 0.00 O ATOM 173 CB CYS A 15 -0.389 1.671 -0.216 1.00 0.00 C ATOM 174 SG CYS A 15 0.816 3.035 -0.303 1.00 0.00 S ATOM 0 H CYS A 15 -2.108 -0.101 -0.450 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.657 2.383 -1.799 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.091 1.871 0.594 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.137 0.751 0.039 1.00 0.00 H new ATOM 0 HG CYS A 15 1.115 3.427 0.900 1.00 0.00 H new ATOM 179 N HIS A 16 0.543 1.981 -3.136 1.00 0.00 N ATOM 180 CA HIS A 16 1.493 1.707 -4.209 1.00 0.00 C ATOM 181 C HIS A 16 2.928 1.803 -3.702 1.00 0.00 C ATOM 182 O HIS A 16 3.829 1.155 -4.234 1.00 0.00 O ATOM 183 CB HIS A 16 1.282 2.683 -5.366 1.00 0.00 C ATOM 184 CG HIS A 16 2.285 2.531 -6.468 1.00 0.00 C ATOM 185 ND1 HIS A 16 2.169 1.588 -7.467 1.00 0.00 N ATOM 186 CD2 HIS A 16 3.427 3.211 -6.726 1.00 0.00 C ATOM 187 CE1 HIS A 16 3.197 1.693 -8.290 1.00 0.00 C ATOM 188 NE2 HIS A 16 3.975 2.671 -7.863 1.00 0.00 N ATOM 0 H HIS A 16 0.529 2.952 -2.823 1.00 0.00 H new ATOM 0 HA HIS A 16 1.320 0.691 -4.564 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.282 2.539 -5.774 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.327 3.703 -4.983 1.00 0.00 H new ATOM 0 HD2 HIS A 16 3.832 4.027 -6.145 1.00 0.00 H new ATOM 0 HE1 HIS A 16 3.372 1.083 -9.164 1.00 0.00 H new ATOM 0 HE2 HIS A 16 4.842 2.976 -8.306 1.00 0.00 H new ATOM 196 N GLU A 17 3.133 2.616 -2.670 1.00 0.00 N ATOM 197 CA GLU A 17 4.460 2.798 -2.093 1.00 0.00 C ATOM 198 C GLU A 17 4.931 1.522 -1.400 1.00 0.00 C ATOM 199 O GLU A 17 6.080 1.106 -1.556 1.00 0.00 O ATOM 200 CB GLU A 17 4.453 3.959 -1.097 1.00 0.00 C ATOM 201 CG GLU A 17 3.775 5.212 -1.628 1.00 0.00 C ATOM 202 CD GLU A 17 4.453 5.761 -2.868 1.00 0.00 C ATOM 203 OE1 GLU A 17 5.551 6.341 -2.735 1.00 0.00 O ATOM 204 OE2 GLU A 17 3.886 5.612 -3.970 1.00 0.00 O ATOM 0 H GLU A 17 2.398 3.159 -2.217 1.00 0.00 H new ATOM 0 HA GLU A 17 5.152 3.028 -2.903 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.948 3.641 -0.185 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.481 4.200 -0.825 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.733 4.988 -1.857 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.773 5.976 -0.851 1.00 0.00 H new ATOM 211 N CYS A 18 4.036 0.907 -0.634 1.00 0.00 N ATOM 212 CA CYS A 18 4.359 -0.320 0.084 1.00 0.00 C ATOM 213 C CYS A 18 3.451 -1.464 -0.359 1.00 0.00 C ATOM 214 O CYS A 18 3.902 -2.595 -0.536 1.00 0.00 O ATOM 215 CB CYS A 18 4.224 -0.103 1.592 1.00 0.00 C ATOM 216 SG CYS A 18 2.570 0.447 2.120 1.00 0.00 S ATOM 0 H CYS A 18 3.081 1.238 -0.495 1.00 0.00 H new ATOM 0 HA CYS A 18 5.390 -0.587 -0.148 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.466 -1.034 2.105 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.959 0.637 1.909 1.00 0.00 H new ATOM 0 HG CYS A 18 2.105 1.307 1.263 1.00 0.00 H new ATOM 221 N GLY A 19 2.169 -1.160 -0.537 1.00 0.00 N ATOM 222 CA GLY A 19 1.218 -2.173 -0.958 1.00 0.00 C ATOM 223 C GLY A 19 0.332 -2.644 0.178 1.00 0.00 C ATOM 224 O GLY A 19 -0.075 -3.805 0.216 1.00 0.00 O ATOM 0 H GLY A 19 1.772 -0.231 -0.397 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.596 -1.772 -1.758 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.758 -3.025 -1.371 1.00 0.00 H new ATOM 228 N ARG A 20 0.034 -1.742 1.107 1.00 0.00 N ATOM 229 CA ARG A 20 -0.807 -2.072 2.251 1.00 0.00 C ATOM 230 C ARG A 20 -2.277 -2.132 1.846 1.00 0.00 C ATOM 231 O ARG A 20 -2.642 -1.747 0.736 1.00 0.00 O ATOM 232 CB ARG A 20 -0.616 -1.043 3.367 1.00 0.00 C ATOM 233 CG ARG A 20 0.476 -1.414 4.357 1.00 0.00 C ATOM 234 CD ARG A 20 0.240 -0.769 5.714 1.00 0.00 C ATOM 235 NE ARG A 20 -0.555 -1.622 6.594 1.00 0.00 N ATOM 236 CZ ARG A 20 -0.033 -2.561 7.375 1.00 0.00 C ATOM 237 NH1 ARG A 20 1.277 -2.766 7.387 1.00 0.00 N ATOM 238 NH2 ARG A 20 -0.822 -3.296 8.148 1.00 0.00 N ATOM 0 H ARG A 20 0.363 -0.777 1.090 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.508 -3.054 2.617 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.378 -0.077 2.922 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.557 -0.924 3.904 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.514 -2.498 4.470 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.444 -1.100 3.967 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.199 -0.555 6.186 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.268 0.186 5.578 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.566 -1.489 6.610 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.887 -2.202 6.795 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.675 -3.488 7.988 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.830 -3.140 8.143 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.421 -4.017 8.748 1.00 0.00 H new ATOM 252 N GLY A 21 -3.117 -2.618 2.756 1.00 0.00 N ATOM 253 CA GLY A 21 -4.537 -2.720 2.474 1.00 0.00 C ATOM 254 C GLY A 21 -5.384 -1.981 3.491 1.00 0.00 C ATOM 255 O GLY A 21 -5.208 -2.150 4.697 1.00 0.00 O ATOM 0 H GLY A 21 -2.839 -2.942 3.682 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.737 -2.320 1.480 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.827 -3.771 2.459 1.00 0.00 H new ATOM 259 N PHE A 22 -6.306 -1.157 3.004 1.00 0.00 N ATOM 260 CA PHE A 22 -7.182 -0.387 3.879 1.00 0.00 C ATOM 261 C PHE A 22 -8.636 -0.501 3.431 1.00 0.00 C ATOM 262 O PHE A 22 -8.962 -0.254 2.269 1.00 0.00 O ATOM 263 CB PHE A 22 -6.757 1.083 3.896 1.00 0.00 C ATOM 264 CG PHE A 22 -5.324 1.287 4.298 1.00 0.00 C ATOM 265 CD1 PHE A 22 -4.316 1.280 3.348 1.00 0.00 C ATOM 266 CD2 PHE A 22 -4.985 1.487 5.627 1.00 0.00 C ATOM 267 CE1 PHE A 22 -2.997 1.468 3.715 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.668 1.675 6.000 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.673 1.667 5.043 1.00 0.00 C ATOM 0 H PHE A 22 -6.466 -1.005 2.008 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.097 -0.795 4.886 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.912 1.510 2.905 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.401 1.631 4.584 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.564 1.126 2.308 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.759 1.496 6.380 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.220 1.459 2.964 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.417 1.828 7.039 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.643 1.816 5.332 1.00 0.00 H new ATOM 279 N THR A 23 -9.508 -0.879 4.361 1.00 0.00 N ATOM 280 CA THR A 23 -10.927 -1.029 4.063 1.00 0.00 C ATOM 281 C THR A 23 -11.503 0.253 3.471 1.00 0.00 C ATOM 282 O THR A 23 -12.045 0.249 2.365 1.00 0.00 O ATOM 283 CB THR A 23 -11.729 -1.404 5.323 1.00 0.00 C ATOM 284 OG1 THR A 23 -11.189 -2.593 5.911 1.00 0.00 O ATOM 285 CG2 THR A 23 -13.196 -1.622 4.985 1.00 0.00 C ATOM 0 H THR A 23 -9.256 -1.087 5.327 1.00 0.00 H new ATOM 0 HA THR A 23 -11.013 -1.834 3.333 1.00 0.00 H new ATOM 0 HB THR A 23 -11.654 -0.581 6.033 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.703 -2.824 6.713 1.00 0.00 H new ATOM 0 HG21 THR A 23 -13.743 -1.886 5.890 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.612 -0.707 4.564 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.286 -2.430 4.259 1.00 0.00 H new ATOM 293 N LEU A 24 -11.381 1.348 4.213 1.00 0.00 N ATOM 294 CA LEU A 24 -11.889 2.639 3.761 1.00 0.00 C ATOM 295 C LEU A 24 -10.851 3.366 2.913 1.00 0.00 C ATOM 296 O LEU A 24 -9.647 3.225 3.130 1.00 0.00 O ATOM 297 CB LEU A 24 -12.282 3.503 4.960 1.00 0.00 C ATOM 298 CG LEU A 24 -13.588 3.126 5.660 1.00 0.00 C ATOM 299 CD1 LEU A 24 -13.769 3.943 6.930 1.00 0.00 C ATOM 300 CD2 LEU A 24 -14.771 3.324 4.723 1.00 0.00 C ATOM 0 H LEU A 24 -10.935 1.368 5.130 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.771 2.460 3.146 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.476 3.461 5.692 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.357 4.538 4.627 1.00 0.00 H new ATOM 0 HG LEU A 24 -13.539 2.072 5.935 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -14.704 3.661 7.414 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.937 3.751 7.608 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.796 5.004 6.680 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -15.692 3.051 5.237 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.822 4.369 4.417 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -14.647 2.694 3.842 1.00 0.00 H new ATOM 312 N LYS A 25 -11.324 4.147 1.948 1.00 0.00 N ATOM 313 CA LYS A 25 -10.437 4.901 1.069 1.00 0.00 C ATOM 314 C LYS A 25 -9.630 5.925 1.860 1.00 0.00 C ATOM 315 O LYS A 25 -8.426 6.076 1.650 1.00 0.00 O ATOM 316 CB LYS A 25 -11.246 5.606 -0.022 1.00 0.00 C ATOM 317 CG LYS A 25 -10.388 6.363 -1.021 1.00 0.00 C ATOM 318 CD LYS A 25 -9.715 5.422 -2.005 1.00 0.00 C ATOM 319 CE LYS A 25 -8.638 6.134 -2.810 1.00 0.00 C ATOM 320 NZ LYS A 25 -7.660 5.176 -3.396 1.00 0.00 N ATOM 0 H LYS A 25 -12.317 4.275 1.754 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.745 4.200 0.604 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.843 4.866 -0.555 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.943 6.301 0.446 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.006 7.078 -1.564 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.630 6.937 -0.489 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.273 4.584 -1.465 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.462 5.007 -2.682 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.104 6.712 -3.608 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.113 6.842 -2.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.789 5.683 -3.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.438 4.437 -2.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.069 4.739 -4.246 1.00 0.00 H new ATOM 334 N SER A 26 -10.299 6.625 2.770 1.00 0.00 N ATOM 335 CA SER A 26 -9.644 7.637 3.590 1.00 0.00 C ATOM 336 C SER A 26 -8.484 7.032 4.376 1.00 0.00 C ATOM 337 O SER A 26 -7.448 7.669 4.566 1.00 0.00 O ATOM 338 CB SER A 26 -10.649 8.274 4.552 1.00 0.00 C ATOM 339 OG SER A 26 -11.158 7.316 5.464 1.00 0.00 O ATOM 0 H SER A 26 -11.295 6.510 2.958 1.00 0.00 H new ATOM 0 HA SER A 26 -9.249 8.406 2.927 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.169 9.084 5.101 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.470 8.715 3.986 1.00 0.00 H new ATOM 0 HG SER A 26 -11.797 7.748 6.069 1.00 0.00 H new ATOM 345 N HIS A 27 -8.667 5.796 4.830 1.00 0.00 N ATOM 346 CA HIS A 27 -7.636 5.103 5.595 1.00 0.00 C ATOM 347 C HIS A 27 -6.314 5.083 4.832 1.00 0.00 C ATOM 348 O HIS A 27 -5.283 5.520 5.345 1.00 0.00 O ATOM 349 CB HIS A 27 -8.079 3.673 5.909 1.00 0.00 C ATOM 350 CG HIS A 27 -9.079 3.586 7.020 1.00 0.00 C ATOM 351 ND1 HIS A 27 -9.831 2.458 7.269 1.00 0.00 N ATOM 352 CD2 HIS A 27 -9.448 4.496 7.952 1.00 0.00 C ATOM 353 CE1 HIS A 27 -10.621 2.677 8.305 1.00 0.00 C ATOM 354 NE2 HIS A 27 -10.408 3.907 8.738 1.00 0.00 N ATOM 0 H HIS A 27 -9.518 5.254 4.682 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.487 5.643 6.530 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.507 3.228 5.010 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.203 3.080 6.172 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.060 5.498 8.058 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.321 1.971 8.726 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.880 4.348 9.528 1.00 0.00 H new ATOM 362 N LEU A 28 -6.352 4.573 3.606 1.00 0.00 N ATOM 363 CA LEU A 28 -5.157 4.495 2.773 1.00 0.00 C ATOM 364 C LEU A 28 -4.551 5.878 2.561 1.00 0.00 C ATOM 365 O LEU A 28 -3.355 6.080 2.766 1.00 0.00 O ATOM 366 CB LEU A 28 -5.494 3.861 1.422 1.00 0.00 C ATOM 367 CG LEU A 28 -4.437 4.010 0.328 1.00 0.00 C ATOM 368 CD1 LEU A 28 -3.167 3.265 0.709 1.00 0.00 C ATOM 369 CD2 LEU A 28 -4.973 3.508 -1.004 1.00 0.00 C ATOM 0 H LEU A 28 -7.197 4.207 3.167 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.425 3.872 3.287 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.679 2.798 1.578 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.426 4.297 1.061 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.196 5.068 0.224 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.426 3.382 -0.081 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.772 3.672 1.640 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.392 2.207 0.842 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.207 3.622 -1.771 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.243 2.456 -0.914 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.854 4.086 -1.283 1.00 0.00 H new ATOM 381 N ASN A 29 -5.385 6.828 2.151 1.00 0.00 N ATOM 382 CA ASN A 29 -4.930 8.193 1.913 1.00 0.00 C ATOM 383 C ASN A 29 -4.104 8.705 3.089 1.00 0.00 C ATOM 384 O ASN A 29 -2.966 9.140 2.917 1.00 0.00 O ATOM 385 CB ASN A 29 -6.127 9.117 1.676 1.00 0.00 C ATOM 386 CG ASN A 29 -5.711 10.480 1.158 1.00 0.00 C ATOM 387 OD1 ASN A 29 -4.604 10.948 1.426 1.00 0.00 O ATOM 388 ND2 ASN A 29 -6.600 11.126 0.411 1.00 0.00 N ATOM 0 H ASN A 29 -6.379 6.678 1.977 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.299 8.189 1.024 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.806 8.652 0.962 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -6.679 9.238 2.608 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.377 12.047 0.035 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.506 10.700 0.214 1.00 0.00 H new ATOM 395 N GLN A 30 -4.685 8.647 4.283 1.00 0.00 N ATOM 396 CA GLN A 30 -4.002 9.105 5.487 1.00 0.00 C ATOM 397 C GLN A 30 -2.706 8.331 5.705 1.00 0.00 C ATOM 398 O GLN A 30 -1.717 8.881 6.189 1.00 0.00 O ATOM 399 CB GLN A 30 -4.914 8.950 6.706 1.00 0.00 C ATOM 400 CG GLN A 30 -5.770 10.175 6.985 1.00 0.00 C ATOM 401 CD GLN A 30 -7.090 10.146 6.242 1.00 0.00 C ATOM 402 OE1 GLN A 30 -7.138 10.351 5.029 1.00 0.00 O ATOM 403 NE2 GLN A 30 -8.173 9.891 6.968 1.00 0.00 N ATOM 0 H GLN A 30 -5.626 8.288 4.442 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.757 10.159 5.357 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.565 8.089 6.555 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.302 8.737 7.583 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.962 10.243 8.056 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.218 11.071 6.702 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.088 9.727 7.971 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.090 9.859 6.522 1.00 0.00 H new ATOM 412 N HIS A 31 -2.719 7.051 5.346 1.00 0.00 N ATOM 413 CA HIS A 31 -1.544 6.201 5.502 1.00 0.00 C ATOM 414 C HIS A 31 -0.391 6.704 4.638 1.00 0.00 C ATOM 415 O HIS A 31 0.730 6.866 5.119 1.00 0.00 O ATOM 416 CB HIS A 31 -1.881 4.756 5.132 1.00 0.00 C ATOM 417 CG HIS A 31 -0.715 3.989 4.590 1.00 0.00 C ATOM 418 ND1 HIS A 31 0.194 3.334 5.394 1.00 0.00 N ATOM 419 CD2 HIS A 31 -0.311 3.774 3.316 1.00 0.00 C ATOM 420 CE1 HIS A 31 1.106 2.749 4.638 1.00 0.00 C ATOM 421 NE2 HIS A 31 0.822 3.001 3.373 1.00 0.00 N ATOM 0 H HIS A 31 -3.530 6.580 4.945 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.235 6.238 6.547 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.264 4.244 6.015 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.681 4.756 4.392 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.167 3.306 6.413 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.791 4.142 2.421 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.941 2.164 4.994 1.00 0.00 H new ATOM 429 N GLN A 32 -0.676 6.949 3.363 1.00 0.00 N ATOM 430 CA GLN A 32 0.338 7.431 2.434 1.00 0.00 C ATOM 431 C GLN A 32 1.155 8.559 3.057 1.00 0.00 C ATOM 432 O GLN A 32 2.304 8.789 2.678 1.00 0.00 O ATOM 433 CB GLN A 32 -0.316 7.915 1.138 1.00 0.00 C ATOM 434 CG GLN A 32 -0.797 6.786 0.241 1.00 0.00 C ATOM 435 CD GLN A 32 -1.877 7.228 -0.725 1.00 0.00 C ATOM 436 OE1 GLN A 32 -2.242 8.403 -0.771 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.396 6.287 -1.505 1.00 0.00 N ATOM 0 H GLN A 32 -1.600 6.822 2.951 1.00 0.00 H new ATOM 0 HA GLN A 32 1.009 6.603 2.207 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.162 8.557 1.385 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.398 8.527 0.587 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.048 6.389 -0.322 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.178 5.973 0.859 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.064 5.325 -1.434 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.127 6.526 -2.175 1.00 0.00 H new ATOM 446 N ARG A 33 0.554 9.259 4.013 1.00 0.00 N ATOM 447 CA ARG A 33 1.225 10.364 4.687 1.00 0.00 C ATOM 448 C ARG A 33 2.608 9.943 5.176 1.00 0.00 C ATOM 449 O ARG A 33 3.458 10.786 5.465 1.00 0.00 O ATOM 450 CB ARG A 33 0.384 10.857 5.866 1.00 0.00 C ATOM 451 CG ARG A 33 -0.915 11.527 5.449 1.00 0.00 C ATOM 452 CD ARG A 33 -1.849 11.718 6.634 1.00 0.00 C ATOM 453 NE ARG A 33 -1.594 12.975 7.333 1.00 0.00 N ATOM 454 CZ ARG A 33 -1.911 13.184 8.606 1.00 0.00 C ATOM 455 NH1 ARG A 33 -2.490 12.226 9.316 1.00 0.00 N ATOM 456 NH2 ARG A 33 -1.647 14.355 9.173 1.00 0.00 N ATOM 0 H ARG A 33 -0.396 9.081 4.338 1.00 0.00 H new ATOM 0 HA ARG A 33 1.343 11.176 3.969 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.155 10.013 6.516 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.974 11.561 6.453 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.698 12.494 4.996 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.409 10.923 4.688 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.883 11.698 6.288 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.729 10.886 7.328 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.149 13.733 6.816 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.694 11.324 8.885 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.732 12.391 10.293 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.201 15.095 8.631 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.891 14.515 10.150 1.00 0.00 H new ATOM 470 N ILE A 34 2.825 8.635 5.267 1.00 0.00 N ATOM 471 CA ILE A 34 4.104 8.103 5.721 1.00 0.00 C ATOM 472 C ILE A 34 5.128 8.097 4.591 1.00 0.00 C ATOM 473 O ILE A 34 6.326 8.263 4.824 1.00 0.00 O ATOM 474 CB ILE A 34 3.955 6.673 6.271 1.00 0.00 C ATOM 475 CG1 ILE A 34 3.692 5.688 5.130 1.00 0.00 C ATOM 476 CG2 ILE A 34 2.833 6.614 7.297 1.00 0.00 C ATOM 477 CD1 ILE A 34 3.620 4.246 5.580 1.00 0.00 C ATOM 0 H ILE A 34 2.132 7.924 5.032 1.00 0.00 H new ATOM 0 HA ILE A 34 4.452 8.756 6.521 1.00 0.00 H new ATOM 0 HB ILE A 34 4.886 6.391 6.762 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.755 5.954 4.640 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.481 5.789 4.385 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.740 5.596 7.677 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.058 7.290 8.122 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.895 6.913 6.829 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.431 3.605 4.719 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.565 3.962 6.044 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.812 4.130 6.302 1.00 0.00 H new ATOM 489 N HIS A 35 4.649 7.907 3.366 1.00 0.00 N ATOM 490 CA HIS A 35 5.523 7.882 2.198 1.00 0.00 C ATOM 491 C HIS A 35 5.752 9.291 1.661 1.00 0.00 C ATOM 492 O HIS A 35 6.825 9.604 1.143 1.00 0.00 O ATOM 493 CB HIS A 35 4.923 6.998 1.105 1.00 0.00 C ATOM 494 CG HIS A 35 4.516 5.640 1.588 1.00 0.00 C ATOM 495 ND1 HIS A 35 5.409 4.728 2.110 1.00 0.00 N ATOM 496 CD2 HIS A 35 3.303 5.042 1.629 1.00 0.00 C ATOM 497 CE1 HIS A 35 4.763 3.627 2.449 1.00 0.00 C ATOM 498 NE2 HIS A 35 3.483 3.791 2.167 1.00 0.00 N ATOM 0 H HIS A 35 3.661 7.768 3.156 1.00 0.00 H new ATOM 0 HA HIS A 35 6.484 7.468 2.503 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.053 7.499 0.681 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.650 6.886 0.301 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.367 5.469 1.300 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.206 2.743 2.883 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.748 3.101 2.323 1.00 0.00 H new