USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 175 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 144:sc= 0.202 USER MOD Set 1.2: A 18 CYS SG : rot -28:sc= -0.139 USER MOD Set 1.3: A 31 HIS :FLIP no HE2:sc= -0.903 F(o=-1.6,f=-0.87) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.0301 K(o=-0.87,f=-2.3!) USER MOD Set 2.1: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 27 GLN : amide:sc= -0.379 X(o=-0.38,f=-0.38) USER MOD Single : A 13 TYR OH : rot 180:sc=-0.000563 USER MOD Single : A 16 SER OG : rot 180:sc= -0.0959 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-2!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -135:sc= -0.165 (180deg=-1.67) USER MOD ----------------------------------------------------------------- ATOM 125 N PRO A 12 -1.551 13.449 -5.030 1.00 0.00 N ATOM 126 CA PRO A 12 -0.696 12.994 -3.930 1.00 0.00 C ATOM 127 C PRO A 12 -0.943 11.533 -3.570 1.00 0.00 C ATOM 128 O PRO A 12 -0.210 10.948 -2.773 1.00 0.00 O ATOM 129 CB PRO A 12 -1.096 13.907 -2.769 1.00 0.00 C ATOM 130 CG PRO A 12 -2.491 14.328 -3.081 1.00 0.00 C ATOM 131 CD PRO A 12 -2.573 14.409 -4.580 1.00 0.00 C ATOM 0 HA PRO A 12 0.362 13.048 -4.187 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.045 13.381 -1.816 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.430 14.767 -2.694 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.212 13.611 -2.689 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.719 15.291 -2.625 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.565 14.140 -4.943 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.364 15.416 -4.940 1.00 0.00 H new ATOM 139 N TYR A 13 -1.980 10.951 -4.161 1.00 0.00 N ATOM 140 CA TYR A 13 -2.325 9.558 -3.901 1.00 0.00 C ATOM 141 C TYR A 13 -1.868 8.660 -5.046 1.00 0.00 C ATOM 142 O TYR A 13 -2.262 8.852 -6.196 1.00 0.00 O ATOM 143 CB TYR A 13 -3.835 9.415 -3.696 1.00 0.00 C ATOM 144 CG TYR A 13 -4.373 10.250 -2.557 1.00 0.00 C ATOM 145 CD1 TYR A 13 -3.769 10.227 -1.306 1.00 0.00 C ATOM 146 CD2 TYR A 13 -5.487 11.063 -2.731 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.259 10.987 -0.262 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.982 11.828 -1.693 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.365 11.787 -0.461 1.00 0.00 C ATOM 150 OH TYR A 13 -5.855 12.547 0.577 1.00 0.00 O ATOM 0 H TYR A 13 -2.597 11.422 -4.823 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.810 9.246 -2.992 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.346 9.698 -4.616 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.070 8.367 -3.510 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.901 9.604 -1.147 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.974 11.097 -3.694 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.779 10.955 0.705 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.848 12.455 -1.846 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.636 13.054 0.271 1.00 0.00 H new ATOM 160 N GLY A 14 -1.033 7.677 -4.722 1.00 0.00 N ATOM 161 CA GLY A 14 -0.536 6.763 -5.733 1.00 0.00 C ATOM 162 C GLY A 14 -0.517 5.324 -5.255 1.00 0.00 C ATOM 163 O GLY A 14 -0.534 5.062 -4.052 1.00 0.00 O ATOM 0 H GLY A 14 -0.692 7.498 -3.777 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.159 6.838 -6.624 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.472 7.060 -6.023 1.00 0.00 H new ATOM 167 N CYS A 15 -0.484 4.390 -6.199 1.00 0.00 N ATOM 168 CA CYS A 15 -0.465 2.970 -5.869 1.00 0.00 C ATOM 169 C CYS A 15 0.956 2.417 -5.924 1.00 0.00 C ATOM 170 O CYS A 15 1.762 2.831 -6.757 1.00 0.00 O ATOM 171 CB CYS A 15 -1.365 2.189 -6.830 1.00 0.00 C ATOM 172 SG CYS A 15 -1.425 0.398 -6.503 1.00 0.00 S ATOM 0 H CYS A 15 -0.470 4.591 -7.199 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.842 2.854 -4.853 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.376 2.592 -6.772 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.015 2.350 -7.850 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.626 -0.045 -6.732 1.00 0.00 H new ATOM 177 N SER A 16 1.256 1.480 -5.030 1.00 0.00 N ATOM 178 CA SER A 16 2.580 0.873 -4.973 1.00 0.00 C ATOM 179 C SER A 16 2.679 -0.307 -5.936 1.00 0.00 C ATOM 180 O SER A 16 3.640 -0.423 -6.695 1.00 0.00 O ATOM 181 CB SER A 16 2.893 0.411 -3.549 1.00 0.00 C ATOM 182 OG SER A 16 2.013 -0.623 -3.143 1.00 0.00 O ATOM 0 H SER A 16 0.599 1.125 -4.335 1.00 0.00 H new ATOM 0 HA SER A 16 3.310 1.626 -5.271 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.923 0.058 -3.496 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.809 1.254 -2.863 1.00 0.00 H new ATOM 0 HG SER A 16 2.235 -0.902 -2.230 1.00 0.00 H new ATOM 188 N GLN A 17 1.677 -1.180 -5.896 1.00 0.00 N ATOM 189 CA GLN A 17 1.650 -2.351 -6.763 1.00 0.00 C ATOM 190 C GLN A 17 1.940 -1.964 -8.210 1.00 0.00 C ATOM 191 O GLN A 17 2.689 -2.648 -8.908 1.00 0.00 O ATOM 192 CB GLN A 17 0.292 -3.049 -6.672 1.00 0.00 C ATOM 193 CG GLN A 17 -0.020 -3.593 -5.287 1.00 0.00 C ATOM 194 CD GLN A 17 0.539 -4.985 -5.068 1.00 0.00 C ATOM 195 OE1 GLN A 17 1.619 -5.317 -5.557 1.00 0.00 O ATOM 196 NE2 GLN A 17 -0.195 -5.809 -4.328 1.00 0.00 N ATOM 0 H GLN A 17 0.874 -1.098 -5.273 1.00 0.00 H new ATOM 0 HA GLN A 17 2.427 -3.038 -6.427 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.489 -2.346 -6.962 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.265 -3.869 -7.390 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.390 -2.919 -4.535 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -1.100 -3.612 -5.143 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.084 -5.492 -3.942 1.00 0.00 H new ATOM 0 HE22 GLN A 17 0.131 -6.758 -4.146 1.00 0.00 H new ATOM 205 N CYS A 18 1.341 -0.864 -8.654 1.00 0.00 N ATOM 206 CA CYS A 18 1.534 -0.386 -10.018 1.00 0.00 C ATOM 207 C CYS A 18 1.753 1.124 -10.039 1.00 0.00 C ATOM 208 O CYS A 18 1.748 1.777 -8.996 1.00 0.00 O ATOM 209 CB CYS A 18 0.326 -0.749 -10.883 1.00 0.00 C ATOM 210 SG CYS A 18 -1.259 -0.107 -10.255 1.00 0.00 S ATOM 0 H CYS A 18 0.718 -0.287 -8.089 1.00 0.00 H new ATOM 0 HA CYS A 18 2.422 -0.870 -10.424 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.487 -0.367 -11.891 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.261 -1.834 -10.960 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.194 0.021 -8.963 1.00 0.00 H new ATOM 215 N ALA A 19 1.944 1.672 -11.234 1.00 0.00 N ATOM 216 CA ALA A 19 2.163 3.105 -11.392 1.00 0.00 C ATOM 217 C ALA A 19 0.857 3.827 -11.707 1.00 0.00 C ATOM 218 O ALA A 19 0.567 4.131 -12.865 1.00 0.00 O ATOM 219 CB ALA A 19 3.190 3.365 -12.484 1.00 0.00 C ATOM 0 H ALA A 19 1.952 1.145 -12.108 1.00 0.00 H new ATOM 0 HA ALA A 19 2.546 3.496 -10.449 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.343 4.439 -12.591 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.133 2.888 -12.217 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.830 2.954 -13.427 1.00 0.00 H new ATOM 225 N LYS A 20 0.072 4.100 -10.671 1.00 0.00 N ATOM 226 CA LYS A 20 -1.203 4.788 -10.836 1.00 0.00 C ATOM 227 C LYS A 20 -1.348 5.916 -9.821 1.00 0.00 C ATOM 228 O LYS A 20 -0.816 5.841 -8.713 1.00 0.00 O ATOM 229 CB LYS A 20 -2.362 3.800 -10.686 1.00 0.00 C ATOM 230 CG LYS A 20 -2.436 2.775 -11.805 1.00 0.00 C ATOM 231 CD LYS A 20 -3.289 3.271 -12.960 1.00 0.00 C ATOM 232 CE LYS A 20 -4.773 3.135 -12.657 1.00 0.00 C ATOM 233 NZ LYS A 20 -5.612 3.408 -13.856 1.00 0.00 N ATOM 0 H LYS A 20 0.297 3.855 -9.707 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.228 5.219 -11.837 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.264 3.279 -9.734 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.299 4.355 -10.650 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.431 2.553 -12.163 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.850 1.843 -11.419 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.053 4.315 -13.166 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.047 2.706 -13.861 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.978 2.129 -12.292 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.045 3.825 -11.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.617 3.305 -13.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.436 4.377 -14.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.371 2.733 -14.610 1.00 0.00 H new ATOM 247 N THR A 21 -2.074 6.962 -10.204 1.00 0.00 N ATOM 248 CA THR A 21 -2.290 8.106 -9.327 1.00 0.00 C ATOM 249 C THR A 21 -3.759 8.513 -9.306 1.00 0.00 C ATOM 250 O THR A 21 -4.533 8.128 -10.183 1.00 0.00 O ATOM 251 CB THR A 21 -1.440 9.315 -9.761 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.597 9.545 -11.166 1.00 0.00 O ATOM 253 CG2 THR A 21 0.030 9.086 -9.441 1.00 0.00 C ATOM 0 H THR A 21 -2.523 7.040 -11.117 1.00 0.00 H new ATOM 0 HA THR A 21 -1.987 7.799 -8.326 1.00 0.00 H new ATOM 0 HB THR A 21 -1.784 10.190 -9.209 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.055 10.316 -11.434 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.610 9.953 -9.757 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.150 8.940 -8.368 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.384 8.201 -9.969 1.00 0.00 H new ATOM 261 N PHE A 22 -4.137 9.295 -8.300 1.00 0.00 N ATOM 262 CA PHE A 22 -5.514 9.755 -8.165 1.00 0.00 C ATOM 263 C PHE A 22 -5.576 11.064 -7.383 1.00 0.00 C ATOM 264 O PHE A 22 -4.643 11.413 -6.661 1.00 0.00 O ATOM 265 CB PHE A 22 -6.363 8.690 -7.467 1.00 0.00 C ATOM 266 CG PHE A 22 -6.328 7.353 -8.150 1.00 0.00 C ATOM 267 CD1 PHE A 22 -7.217 7.058 -9.171 1.00 0.00 C ATOM 268 CD2 PHE A 22 -5.407 6.390 -7.770 1.00 0.00 C ATOM 269 CE1 PHE A 22 -7.187 5.829 -9.802 1.00 0.00 C ATOM 270 CE2 PHE A 22 -5.372 5.159 -8.398 1.00 0.00 C ATOM 271 CZ PHE A 22 -6.265 4.878 -9.414 1.00 0.00 C ATOM 0 H PHE A 22 -3.509 9.623 -7.566 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.912 9.930 -9.164 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.014 8.574 -6.441 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.395 9.036 -7.416 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.942 7.797 -9.477 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.709 6.604 -6.974 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.884 5.613 -10.598 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.647 4.418 -8.095 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.242 3.916 -9.904 1.00 0.00 H new ATOM 281 N SER A 23 -6.683 11.784 -7.535 1.00 0.00 N ATOM 282 CA SER A 23 -6.866 13.057 -6.848 1.00 0.00 C ATOM 283 C SER A 23 -7.492 12.847 -5.472 1.00 0.00 C ATOM 284 O SER A 23 -7.045 13.422 -4.479 1.00 0.00 O ATOM 285 CB SER A 23 -7.744 13.990 -7.683 1.00 0.00 C ATOM 286 OG SER A 23 -7.449 15.349 -7.410 1.00 0.00 O ATOM 0 H SER A 23 -7.466 11.508 -8.127 1.00 0.00 H new ATOM 0 HA SER A 23 -5.885 13.514 -6.716 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.590 13.787 -8.743 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.795 13.793 -7.470 1.00 0.00 H new ATOM 0 HG SER A 23 -8.023 15.925 -7.958 1.00 0.00 H new ATOM 292 N LEU A 24 -8.530 12.019 -5.422 1.00 0.00 N ATOM 293 CA LEU A 24 -9.219 11.731 -4.169 1.00 0.00 C ATOM 294 C LEU A 24 -8.704 10.435 -3.550 1.00 0.00 C ATOM 295 O LEU A 24 -8.515 9.435 -4.243 1.00 0.00 O ATOM 296 CB LEU A 24 -10.727 11.633 -4.405 1.00 0.00 C ATOM 297 CG LEU A 24 -11.339 12.714 -5.297 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.694 12.267 -5.824 1.00 0.00 C ATOM 299 CD2 LEU A 24 -11.466 14.025 -4.535 1.00 0.00 C ATOM 0 H LEU A 24 -8.913 11.535 -6.234 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.018 12.548 -3.476 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.943 10.660 -4.847 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.228 11.662 -3.438 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.677 12.875 -6.148 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.114 13.049 -6.457 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.574 11.354 -6.407 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.366 12.078 -4.987 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.903 14.783 -5.185 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -12.107 13.880 -3.665 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.479 14.353 -4.208 1.00 0.00 H new ATOM 311 N LYS A 25 -8.482 10.460 -2.240 1.00 0.00 N ATOM 312 CA LYS A 25 -7.992 9.287 -1.525 1.00 0.00 C ATOM 313 C LYS A 25 -8.965 8.120 -1.663 1.00 0.00 C ATOM 314 O LYS A 25 -8.574 6.958 -1.559 1.00 0.00 O ATOM 315 CB LYS A 25 -7.782 9.618 -0.045 1.00 0.00 C ATOM 316 CG LYS A 25 -6.803 8.689 0.652 1.00 0.00 C ATOM 317 CD LYS A 25 -6.492 9.164 2.062 1.00 0.00 C ATOM 318 CE LYS A 25 -6.162 7.999 2.982 1.00 0.00 C ATOM 319 NZ LYS A 25 -7.351 7.140 3.239 1.00 0.00 N ATOM 0 H LYS A 25 -8.634 11.280 -1.652 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.038 8.996 -1.965 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.422 10.643 0.042 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.742 9.572 0.469 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.219 7.682 0.690 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.880 8.631 0.075 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.652 9.858 2.036 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.346 9.712 2.459 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.369 7.398 2.536 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.779 8.381 3.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.406 6.917 4.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.213 7.644 2.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.266 6.258 2.695 1.00 0.00 H new ATOM 333 N SER A 26 -10.234 8.439 -1.899 1.00 0.00 N ATOM 334 CA SER A 26 -11.263 7.416 -2.049 1.00 0.00 C ATOM 335 C SER A 26 -11.014 6.574 -3.297 1.00 0.00 C ATOM 336 O SER A 26 -11.309 5.380 -3.320 1.00 0.00 O ATOM 337 CB SER A 26 -12.647 8.064 -2.124 1.00 0.00 C ATOM 338 OG SER A 26 -12.781 8.846 -3.298 1.00 0.00 O ATOM 0 H SER A 26 -10.574 9.396 -1.990 1.00 0.00 H new ATOM 0 HA SER A 26 -11.222 6.762 -1.178 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.415 7.291 -2.109 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.807 8.690 -1.246 1.00 0.00 H new ATOM 0 HG SER A 26 -13.674 9.248 -3.323 1.00 0.00 H new ATOM 344 N GLN A 27 -10.470 7.207 -4.331 1.00 0.00 N ATOM 345 CA GLN A 27 -10.182 6.516 -5.583 1.00 0.00 C ATOM 346 C GLN A 27 -9.092 5.468 -5.388 1.00 0.00 C ATOM 347 O GLN A 27 -9.207 4.340 -5.870 1.00 0.00 O ATOM 348 CB GLN A 27 -9.756 7.519 -6.657 1.00 0.00 C ATOM 349 CG GLN A 27 -10.894 8.394 -7.157 1.00 0.00 C ATOM 350 CD GLN A 27 -12.138 7.597 -7.495 1.00 0.00 C ATOM 351 OE1 GLN A 27 -12.197 6.923 -8.524 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.141 7.670 -6.628 1.00 0.00 N ATOM 0 H GLN A 27 -10.220 8.196 -4.327 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.092 6.011 -5.908 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -8.968 8.156 -6.255 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.328 6.976 -7.500 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.138 9.136 -6.397 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.566 8.940 -8.041 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.048 8.241 -5.788 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.004 7.155 -6.802 1.00 0.00 H new ATOM 361 N LEU A 28 -8.034 5.847 -4.679 1.00 0.00 N ATOM 362 CA LEU A 28 -6.922 4.939 -4.420 1.00 0.00 C ATOM 363 C LEU A 28 -7.385 3.724 -3.622 1.00 0.00 C ATOM 364 O LEU A 28 -7.143 2.582 -4.016 1.00 0.00 O ATOM 365 CB LEU A 28 -5.810 5.666 -3.663 1.00 0.00 C ATOM 366 CG LEU A 28 -4.650 4.797 -3.175 1.00 0.00 C ATOM 367 CD1 LEU A 28 -3.844 4.273 -4.354 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.758 5.582 -2.224 1.00 0.00 C ATOM 0 H LEU A 28 -7.923 6.776 -4.274 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.536 4.595 -5.379 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.407 6.445 -4.310 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.252 6.165 -2.800 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.062 3.945 -2.634 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.023 3.657 -3.988 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.488 3.674 -4.998 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.443 5.112 -4.922 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.938 4.948 -1.887 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.354 6.453 -2.740 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.342 5.908 -1.363 1.00 0.00 H new ATOM 380 N ILE A 29 -8.053 3.977 -2.502 1.00 0.00 N ATOM 381 CA ILE A 29 -8.552 2.904 -1.652 1.00 0.00 C ATOM 382 C ILE A 29 -9.271 1.841 -2.474 1.00 0.00 C ATOM 383 O ILE A 29 -9.003 0.647 -2.337 1.00 0.00 O ATOM 384 CB ILE A 29 -9.513 3.441 -0.574 1.00 0.00 C ATOM 385 CG1 ILE A 29 -8.802 4.467 0.310 1.00 0.00 C ATOM 386 CG2 ILE A 29 -10.058 2.296 0.267 1.00 0.00 C ATOM 387 CD1 ILE A 29 -9.748 5.366 1.074 1.00 0.00 C ATOM 0 H ILE A 29 -8.261 4.916 -2.162 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.685 2.458 -1.165 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.350 3.934 -1.068 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.161 3.942 1.018 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.152 5.082 -0.312 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.735 2.691 1.024 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.597 1.598 -0.374 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.232 1.777 0.754 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.174 6.068 1.679 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.372 5.919 0.371 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.381 4.761 1.723 1.00 0.00 H new ATOM 399 N VAL A 30 -10.187 2.282 -3.332 1.00 0.00 N ATOM 400 CA VAL A 30 -10.943 1.368 -4.179 1.00 0.00 C ATOM 401 C VAL A 30 -10.039 0.697 -5.208 1.00 0.00 C ATOM 402 O VAL A 30 -9.977 -0.530 -5.289 1.00 0.00 O ATOM 403 CB VAL A 30 -12.084 2.098 -4.913 1.00 0.00 C ATOM 404 CG1 VAL A 30 -12.839 1.135 -5.817 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.025 2.754 -3.914 1.00 0.00 C ATOM 0 H VAL A 30 -10.423 3.266 -3.458 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.369 0.608 -3.524 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.651 2.880 -5.537 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.641 1.668 -6.327 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.155 0.716 -6.555 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.263 0.330 -5.217 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.825 3.265 -4.449 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.453 1.992 -3.263 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.472 3.476 -3.313 1.00 0.00 H new ATOM 415 N HIS A 31 -9.339 1.510 -5.992 1.00 0.00 N ATOM 416 CA HIS A 31 -8.437 0.995 -7.016 1.00 0.00 C ATOM 417 C HIS A 31 -7.558 -0.119 -6.455 1.00 0.00 C ATOM 418 O HIS A 31 -7.386 -1.162 -7.085 1.00 0.00 O ATOM 419 CB HIS A 31 -7.562 2.121 -7.568 1.00 0.00 C ATOM 420 CG HIS A 31 -6.291 1.639 -8.196 1.00 0.00 C ATOM 421 ND1 HIS A 31 -5.121 1.249 -7.639 1.00 0.00 N flip ATOM 422 CD2 HIS A 31 -6.124 1.518 -9.560 1.00 0.00 C flip ATOM 423 CE1 HIS A 31 -4.277 0.901 -8.666 1.00 0.00 C flip ATOM 424 NE2 HIS A 31 -4.907 1.072 -9.814 1.00 0.00 N flip ATOM 0 H HIS A 31 -9.379 2.528 -5.938 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.042 0.585 -7.825 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.132 2.684 -8.307 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.319 2.811 -6.760 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.906 1.219 -6.642 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.871 1.751 -10.304 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.263 0.546 -8.553 1.00 0.00 H new ATOM 432 N GLN A 32 -7.005 0.111 -5.268 1.00 0.00 N ATOM 433 CA GLN A 32 -6.143 -0.873 -4.624 1.00 0.00 C ATOM 434 C GLN A 32 -6.793 -2.253 -4.632 1.00 0.00 C ATOM 435 O GLN A 32 -6.130 -3.260 -4.883 1.00 0.00 O ATOM 436 CB GLN A 32 -5.835 -0.449 -3.187 1.00 0.00 C ATOM 437 CG GLN A 32 -4.723 0.582 -3.083 1.00 0.00 C ATOM 438 CD GLN A 32 -3.343 -0.044 -3.091 1.00 0.00 C ATOM 439 OE1 GLN A 32 -3.203 -1.265 -3.165 1.00 0.00 O ATOM 440 NE2 GLN A 32 -2.313 0.791 -3.015 1.00 0.00 N ATOM 0 H GLN A 32 -7.139 0.969 -4.733 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.211 -0.927 -5.187 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.740 -0.042 -2.735 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.558 -1.330 -2.608 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.804 1.283 -3.914 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -4.851 1.158 -2.166 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.475 1.796 -2.955 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.360 0.427 -3.017 1.00 0.00 H new ATOM 449 N ARG A 33 -8.092 -2.292 -4.354 1.00 0.00 N ATOM 450 CA ARG A 33 -8.830 -3.549 -4.328 1.00 0.00 C ATOM 451 C ARG A 33 -8.494 -4.403 -5.547 1.00 0.00 C ATOM 452 O ARG A 33 -8.314 -5.616 -5.437 1.00 0.00 O ATOM 453 CB ARG A 33 -10.335 -3.280 -4.280 1.00 0.00 C ATOM 454 CG ARG A 33 -10.766 -2.436 -3.090 1.00 0.00 C ATOM 455 CD ARG A 33 -12.238 -2.638 -2.768 1.00 0.00 C ATOM 456 NE ARG A 33 -13.106 -2.052 -3.786 1.00 0.00 N ATOM 457 CZ ARG A 33 -14.425 -1.958 -3.660 1.00 0.00 C ATOM 458 NH1 ARG A 33 -15.025 -2.408 -2.567 1.00 0.00 N ATOM 459 NH2 ARG A 33 -15.148 -1.412 -4.630 1.00 0.00 N ATOM 0 H ARG A 33 -8.655 -1.468 -4.144 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.536 -4.095 -3.432 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.635 -2.777 -5.199 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -10.865 -4.232 -4.250 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.163 -2.697 -2.220 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.580 -1.383 -3.303 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.448 -3.704 -2.683 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.462 -2.191 -1.799 1.00 0.00 H new ATOM 0 HE ARG A 33 -12.676 -1.696 -4.640 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -14.474 -2.828 -1.819 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -16.038 -2.334 -2.474 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -14.691 -1.064 -5.473 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -16.161 -1.340 -4.533 1.00 0.00 H new