USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 197 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 13 HIS : no HD1:sc=-0.00309 X(o=-0.0031,f=-0.0031) USER MOD Set 1.2: A 29 MET CE :methyl -160:sc= 0 (180deg=-0.617) USER MOD Set 2.1: A 12 CYS SG : rot -155:sc= 2.58 USER MOD Set 2.2: A 15 CYS SG : rot 54:sc= 1.96 USER MOD Set 2.3: A 28 HIS : no HD1:sc= 0.108 K(o=4.6,f=1.3) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 1.15 K(o=1.2,f=0) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 6.112 3.131 -4.687 1.00 0.00 N ATOM 88 CA LEU A 9 5.512 3.043 -6.025 1.00 0.00 C ATOM 89 C LEU A 9 4.003 2.736 -6.033 1.00 0.00 C ATOM 90 O LEU A 9 3.317 3.090 -6.997 1.00 0.00 O ATOM 91 CB LEU A 9 6.276 1.962 -6.810 1.00 0.00 C ATOM 92 CG LEU A 9 7.741 2.295 -7.153 1.00 0.00 C ATOM 93 CD1 LEU A 9 8.377 1.102 -7.866 1.00 0.00 C ATOM 94 CD2 LEU A 9 7.874 3.520 -8.061 1.00 0.00 C ATOM 0 HA LEU A 9 5.600 4.026 -6.487 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.259 1.038 -6.231 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.740 1.767 -7.739 1.00 0.00 H new ATOM 0 HG LEU A 9 8.244 2.516 -6.212 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.414 1.334 -8.110 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.345 0.229 -7.214 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.827 0.891 -8.783 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.928 3.706 -8.269 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.346 3.338 -8.997 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.443 4.389 -7.565 1.00 0.00 H new ATOM 106 N TYR A 10 3.483 2.098 -4.982 1.00 0.00 N ATOM 107 CA TYR A 10 2.097 1.614 -4.891 1.00 0.00 C ATOM 108 C TYR A 10 1.370 2.230 -3.696 1.00 0.00 C ATOM 109 O TYR A 10 1.967 2.388 -2.634 1.00 0.00 O ATOM 110 CB TYR A 10 2.084 0.081 -4.819 1.00 0.00 C ATOM 111 CG TYR A 10 2.758 -0.563 -6.017 1.00 0.00 C ATOM 112 CD1 TYR A 10 4.153 -0.762 -6.017 1.00 0.00 C ATOM 113 CD2 TYR A 10 2.000 -0.897 -7.155 1.00 0.00 C ATOM 114 CE1 TYR A 10 4.793 -1.279 -7.159 1.00 0.00 C ATOM 115 CE2 TYR A 10 2.635 -1.423 -8.297 1.00 0.00 C ATOM 116 CZ TYR A 10 4.036 -1.610 -8.304 1.00 0.00 C ATOM 117 OH TYR A 10 4.660 -2.119 -9.401 1.00 0.00 O ATOM 0 H TYR A 10 4.028 1.896 -4.144 1.00 0.00 H new ATOM 0 HA TYR A 10 1.561 1.926 -5.788 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.587 -0.241 -3.907 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.053 -0.268 -4.755 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.732 -0.517 -5.139 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.930 -0.750 -7.153 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.863 -1.423 -7.159 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.051 -1.683 -9.167 1.00 0.00 H new ATOM 0 HH TYR A 10 3.998 -2.295 -10.102 1.00 0.00 H new ATOM 127 N ASP A 11 0.086 2.558 -3.850 1.00 0.00 N ATOM 128 CA ASP A 11 -0.698 3.302 -2.856 1.00 0.00 C ATOM 129 C ASP A 11 -2.016 2.615 -2.460 1.00 0.00 C ATOM 130 O ASP A 11 -2.687 1.983 -3.283 1.00 0.00 O ATOM 131 CB ASP A 11 -0.937 4.738 -3.345 1.00 0.00 C ATOM 132 CG ASP A 11 -1.916 4.828 -4.531 1.00 0.00 C ATOM 133 OD1 ASP A 11 -1.527 4.480 -5.671 1.00 0.00 O ATOM 134 OD2 ASP A 11 -3.067 5.285 -4.332 1.00 0.00 O ATOM 0 H ASP A 11 -0.450 2.311 -4.682 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.105 3.325 -1.942 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.323 5.335 -2.519 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.017 5.177 -3.637 1.00 0.00 H new ATOM 139 N CYS A 12 -2.375 2.763 -1.184 1.00 0.00 N ATOM 140 CA CYS A 12 -3.664 2.396 -0.610 1.00 0.00 C ATOM 141 C CYS A 12 -4.706 3.493 -0.894 1.00 0.00 C ATOM 142 O CYS A 12 -4.480 4.677 -0.620 1.00 0.00 O ATOM 143 CB CYS A 12 -3.459 2.162 0.892 1.00 0.00 C ATOM 144 SG CYS A 12 -5.055 1.819 1.684 1.00 0.00 S ATOM 0 H CYS A 12 -1.741 3.162 -0.491 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.048 1.481 -1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.777 1.326 1.049 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.998 3.039 1.346 1.00 0.00 H new ATOM 0 HG CYS A 12 -4.993 2.141 2.942 1.00 0.00 H new ATOM 149 N HIS A 13 -5.871 3.090 -1.407 1.00 0.00 N ATOM 150 CA HIS A 13 -7.005 3.983 -1.674 1.00 0.00 C ATOM 151 C HIS A 13 -8.005 4.085 -0.501 1.00 0.00 C ATOM 152 O HIS A 13 -9.047 4.731 -0.638 1.00 0.00 O ATOM 153 CB HIS A 13 -7.659 3.607 -3.013 1.00 0.00 C ATOM 154 CG HIS A 13 -8.306 2.246 -3.053 1.00 0.00 C ATOM 155 ND1 HIS A 13 -9.576 1.938 -2.621 1.00 0.00 N ATOM 156 CD2 HIS A 13 -7.782 1.108 -3.608 1.00 0.00 C ATOM 157 CE1 HIS A 13 -9.813 0.644 -2.898 1.00 0.00 C ATOM 158 NE2 HIS A 13 -8.744 0.092 -3.502 1.00 0.00 N ATOM 0 H HIS A 13 -6.058 2.118 -1.653 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.618 4.998 -1.764 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.413 4.357 -3.254 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.901 3.654 -3.795 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -6.801 1.010 -4.049 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -10.730 0.122 -2.669 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -8.652 -0.873 -3.819 1.00 0.00 H new ATOM 166 N ILE A 14 -7.697 3.470 0.651 1.00 0.00 N ATOM 167 CA ILE A 14 -8.535 3.493 1.864 1.00 0.00 C ATOM 168 C ILE A 14 -7.937 4.413 2.943 1.00 0.00 C ATOM 169 O ILE A 14 -8.669 5.192 3.559 1.00 0.00 O ATOM 170 CB ILE A 14 -8.735 2.072 2.431 1.00 0.00 C ATOM 171 CG1 ILE A 14 -9.078 1.008 1.369 1.00 0.00 C ATOM 172 CG2 ILE A 14 -9.788 2.075 3.554 1.00 0.00 C ATOM 173 CD1 ILE A 14 -10.418 1.172 0.659 1.00 0.00 C ATOM 0 H ILE A 14 -6.840 2.930 0.770 1.00 0.00 H new ATOM 0 HA ILE A 14 -9.508 3.891 1.575 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.767 1.782 2.838 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.289 1.008 0.617 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.061 0.029 1.847 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -9.913 1.063 3.939 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.459 2.731 4.360 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.739 2.433 3.160 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -10.548 0.366 -0.064 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -11.225 1.136 1.391 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -10.440 2.131 0.141 1.00 0.00 H new ATOM 185 N CYS A 15 -6.614 4.334 3.158 1.00 0.00 N ATOM 186 CA CYS A 15 -5.883 5.050 4.217 1.00 0.00 C ATOM 187 C CYS A 15 -4.629 5.810 3.757 1.00 0.00 C ATOM 188 O CYS A 15 -3.857 6.307 4.584 1.00 0.00 O ATOM 189 CB CYS A 15 -5.597 4.115 5.385 1.00 0.00 C ATOM 190 SG CYS A 15 -4.356 2.855 5.016 1.00 0.00 S ATOM 0 H CYS A 15 -6.005 3.753 2.583 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.550 5.846 4.548 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.261 4.705 6.238 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.524 3.624 5.682 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.275 3.427 4.574 1.00 0.00 H new ATOM 195 N GLU A 16 -4.449 5.940 2.441 1.00 0.00 N ATOM 196 CA GLU A 16 -3.446 6.813 1.813 1.00 0.00 C ATOM 197 C GLU A 16 -1.970 6.452 2.111 1.00 0.00 C ATOM 198 O GLU A 16 -1.055 7.221 1.797 1.00 0.00 O ATOM 199 CB GLU A 16 -3.822 8.277 2.122 1.00 0.00 C ATOM 200 CG GLU A 16 -5.020 8.750 1.287 1.00 0.00 C ATOM 201 CD GLU A 16 -5.367 10.217 1.607 1.00 0.00 C ATOM 202 OE1 GLU A 16 -4.822 11.135 0.942 1.00 0.00 O ATOM 203 OE2 GLU A 16 -6.190 10.469 2.520 1.00 0.00 O ATOM 0 H GLU A 16 -5.011 5.428 1.761 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.482 6.652 0.735 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.057 8.375 3.182 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.965 8.921 1.924 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.792 8.649 0.226 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.883 8.115 1.489 1.00 0.00 H new ATOM 210 N ARG A 17 -1.717 5.258 2.671 1.00 0.00 N ATOM 211 CA ARG A 17 -0.377 4.661 2.830 1.00 0.00 C ATOM 212 C ARG A 17 0.224 4.223 1.495 1.00 0.00 C ATOM 213 O ARG A 17 -0.478 4.078 0.494 1.00 0.00 O ATOM 214 CB ARG A 17 -0.435 3.484 3.815 1.00 0.00 C ATOM 215 CG ARG A 17 -0.582 3.985 5.255 1.00 0.00 C ATOM 216 CD ARG A 17 -0.709 2.792 6.201 1.00 0.00 C ATOM 217 NE ARG A 17 -0.829 3.214 7.610 1.00 0.00 N ATOM 218 CZ ARG A 17 -1.913 3.615 8.252 1.00 0.00 C ATOM 219 NH1 ARG A 17 -3.089 3.697 7.699 1.00 0.00 N ATOM 220 NH2 ARG A 17 -1.830 3.953 9.508 1.00 0.00 N ATOM 0 H ARG A 17 -2.460 4.662 3.037 1.00 0.00 H new ATOM 0 HA ARG A 17 0.280 5.431 3.234 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.274 2.835 3.564 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.470 2.884 3.725 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.282 4.590 5.530 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.460 4.625 5.340 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -1.582 2.201 5.924 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.162 2.146 6.089 1.00 0.00 H new ATOM 0 HE ARG A 17 0.032 3.194 8.157 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.210 3.444 6.718 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.889 4.014 8.247 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.932 3.907 9.990 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.663 4.263 10.009 1.00 0.00 H new ATOM 234 N LYS A 18 1.542 4.008 1.495 1.00 0.00 N ATOM 235 CA LYS A 18 2.343 3.697 0.295 1.00 0.00 C ATOM 236 C LYS A 18 3.422 2.633 0.540 1.00 0.00 C ATOM 237 O LYS A 18 3.945 2.519 1.650 1.00 0.00 O ATOM 238 CB LYS A 18 2.957 4.979 -0.291 1.00 0.00 C ATOM 239 CG LYS A 18 1.913 5.990 -0.796 1.00 0.00 C ATOM 240 CD LYS A 18 2.546 7.169 -1.552 1.00 0.00 C ATOM 241 CE LYS A 18 3.398 8.056 -0.634 1.00 0.00 C ATOM 242 NZ LYS A 18 3.928 9.240 -1.361 1.00 0.00 N ATOM 0 H LYS A 18 2.101 4.045 2.347 1.00 0.00 H new ATOM 0 HA LYS A 18 1.655 3.265 -0.432 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.574 5.457 0.470 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.618 4.711 -1.115 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.207 5.480 -1.452 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.343 6.371 0.051 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.166 6.787 -2.363 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.759 7.770 -2.008 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.798 8.387 0.214 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.227 7.474 -0.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.499 9.819 -0.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.520 8.923 -2.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.136 9.807 -1.725 1.00 0.00 H new ATOM 256 N PHE A 19 3.759 1.875 -0.508 1.00 0.00 N ATOM 257 CA PHE A 19 4.587 0.661 -0.458 1.00 0.00 C ATOM 258 C PHE A 19 5.596 0.555 -1.610 1.00 0.00 C ATOM 259 O PHE A 19 5.425 1.159 -2.675 1.00 0.00 O ATOM 260 CB PHE A 19 3.661 -0.561 -0.481 1.00 0.00 C ATOM 261 CG PHE A 19 2.642 -0.550 0.643 1.00 0.00 C ATOM 262 CD1 PHE A 19 2.972 -1.092 1.899 1.00 0.00 C ATOM 263 CD2 PHE A 19 1.401 0.091 0.463 1.00 0.00 C ATOM 264 CE1 PHE A 19 2.071 -0.981 2.972 1.00 0.00 C ATOM 265 CE2 PHE A 19 0.505 0.214 1.539 1.00 0.00 C ATOM 266 CZ PHE A 19 0.844 -0.319 2.795 1.00 0.00 C ATOM 0 H PHE A 19 3.451 2.098 -1.454 1.00 0.00 H new ATOM 0 HA PHE A 19 5.172 0.707 0.460 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.139 -0.597 -1.437 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.262 -1.468 -0.411 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.918 -1.594 2.039 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.137 0.490 -0.505 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.322 -1.405 3.933 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.441 0.716 1.401 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.160 -0.220 3.625 1.00 0.00 H new ATOM 276 N LYS A 20 6.639 -0.261 -1.404 1.00 0.00 N ATOM 277 CA LYS A 20 7.710 -0.499 -2.387 1.00 0.00 C ATOM 278 C LYS A 20 7.267 -1.369 -3.566 1.00 0.00 C ATOM 279 O LYS A 20 7.672 -1.118 -4.701 1.00 0.00 O ATOM 280 CB LYS A 20 8.924 -1.163 -1.705 1.00 0.00 C ATOM 281 CG LYS A 20 9.521 -0.332 -0.562 1.00 0.00 C ATOM 282 CD LYS A 20 10.805 -0.975 -0.024 1.00 0.00 C ATOM 283 CE LYS A 20 11.389 -0.120 1.108 1.00 0.00 C ATOM 284 NZ LYS A 20 12.641 -0.711 1.649 1.00 0.00 N ATOM 0 H LYS A 20 6.766 -0.783 -0.537 1.00 0.00 H new ATOM 0 HA LYS A 20 7.978 0.480 -2.784 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.624 -2.136 -1.316 1.00 0.00 H new ATOM 0 HB3 LYS A 20 9.696 -1.343 -2.453 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.736 0.676 -0.915 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.792 -0.239 0.243 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.592 -1.980 0.341 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.535 -1.076 -0.827 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.590 0.886 0.739 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.655 -0.025 1.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 13.008 -0.107 2.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.443 -1.661 2.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.349 -0.779 0.890 1.00 0.00 H new ATOM 298 N ASN A 21 6.436 -2.376 -3.292 1.00 0.00 N ATOM 299 CA ASN A 21 5.966 -3.372 -4.259 1.00 0.00 C ATOM 300 C ASN A 21 4.436 -3.422 -4.322 1.00 0.00 C ATOM 301 O ASN A 21 3.742 -3.075 -3.361 1.00 0.00 O ATOM 302 CB ASN A 21 6.513 -4.767 -3.900 1.00 0.00 C ATOM 303 CG ASN A 21 8.017 -4.805 -3.722 1.00 0.00 C ATOM 304 OD1 ASN A 21 8.790 -4.750 -4.669 1.00 0.00 O ATOM 305 ND2 ASN A 21 8.470 -4.903 -2.497 1.00 0.00 N ATOM 0 H ASN A 21 6.058 -2.527 -2.357 1.00 0.00 H new ATOM 0 HA ASN A 21 6.338 -3.074 -5.239 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.039 -5.108 -2.980 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.231 -5.471 -4.683 1.00 0.00 H new ATOM 0 HD21 ASN A 21 9.475 -4.934 -2.326 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.818 -4.948 -1.714 1.00 0.00 H new ATOM 312 N GLU A 22 3.922 -3.946 -5.433 1.00 0.00 N ATOM 313 CA GLU A 22 2.484 -4.177 -5.627 1.00 0.00 C ATOM 314 C GLU A 22 1.968 -5.188 -4.595 1.00 0.00 C ATOM 315 O GLU A 22 0.918 -4.982 -3.989 1.00 0.00 O ATOM 316 CB GLU A 22 2.240 -4.680 -7.059 1.00 0.00 C ATOM 317 CG GLU A 22 0.763 -4.596 -7.460 1.00 0.00 C ATOM 318 CD GLU A 22 0.560 -5.043 -8.921 1.00 0.00 C ATOM 319 OE1 GLU A 22 0.595 -6.267 -9.200 1.00 0.00 O ATOM 320 OE2 GLU A 22 0.356 -4.175 -9.806 1.00 0.00 O ATOM 0 H GLU A 22 4.492 -4.225 -6.232 1.00 0.00 H new ATOM 0 HA GLU A 22 1.939 -3.244 -5.484 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.837 -4.092 -7.755 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.579 -5.713 -7.142 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.167 -5.224 -6.798 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.407 -3.573 -7.336 1.00 0.00 H new ATOM 327 N LEU A 23 2.768 -6.227 -4.326 1.00 0.00 N ATOM 328 CA LEU A 23 2.513 -7.248 -3.313 1.00 0.00 C ATOM 329 C LEU A 23 2.352 -6.638 -1.916 1.00 0.00 C ATOM 330 O LEU A 23 1.357 -6.920 -1.258 1.00 0.00 O ATOM 331 CB LEU A 23 3.663 -8.273 -3.357 1.00 0.00 C ATOM 332 CG LEU A 23 3.656 -9.307 -2.214 1.00 0.00 C ATOM 333 CD1 LEU A 23 2.399 -10.180 -2.214 1.00 0.00 C ATOM 334 CD2 LEU A 23 4.884 -10.205 -2.338 1.00 0.00 C ATOM 0 H LEU A 23 3.642 -6.382 -4.829 1.00 0.00 H new ATOM 0 HA LEU A 23 1.569 -7.748 -3.532 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.620 -8.804 -4.308 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.611 -7.735 -3.335 1.00 0.00 H new ATOM 0 HG LEU A 23 3.670 -8.751 -1.277 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.449 -10.889 -1.388 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.518 -9.549 -2.098 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.334 -10.724 -3.156 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.882 -10.938 -1.531 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.861 -10.722 -3.297 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.787 -9.598 -2.274 1.00 0.00 H new ATOM 346 N ASP A 24 3.295 -5.801 -1.468 1.00 0.00 N ATOM 347 CA ASP A 24 3.271 -5.231 -0.112 1.00 0.00 C ATOM 348 C ASP A 24 2.062 -4.318 0.132 1.00 0.00 C ATOM 349 O ASP A 24 1.503 -4.320 1.232 1.00 0.00 O ATOM 350 CB ASP A 24 4.584 -4.498 0.179 1.00 0.00 C ATOM 351 CG ASP A 24 5.731 -5.492 0.394 1.00 0.00 C ATOM 352 OD1 ASP A 24 5.608 -6.369 1.285 1.00 0.00 O ATOM 353 OD2 ASP A 24 6.745 -5.391 -0.336 1.00 0.00 O ATOM 0 H ASP A 24 4.092 -5.500 -2.029 1.00 0.00 H new ATOM 0 HA ASP A 24 3.167 -6.064 0.583 1.00 0.00 H new ATOM 0 HB2 ASP A 24 4.825 -3.833 -0.650 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.468 -3.874 1.065 1.00 0.00 H new ATOM 358 N ARG A 25 1.602 -3.609 -0.907 1.00 0.00 N ATOM 359 CA ARG A 25 0.344 -2.851 -0.865 1.00 0.00 C ATOM 360 C ARG A 25 -0.861 -3.787 -0.872 1.00 0.00 C ATOM 361 O ARG A 25 -1.767 -3.626 -0.062 1.00 0.00 O ATOM 362 CB ARG A 25 0.340 -1.837 -2.017 1.00 0.00 C ATOM 363 CG ARG A 25 -0.745 -0.742 -1.930 1.00 0.00 C ATOM 364 CD ARG A 25 -2.140 -1.173 -2.352 1.00 0.00 C ATOM 365 NE ARG A 25 -2.084 -1.872 -3.632 1.00 0.00 N ATOM 366 CZ ARG A 25 -2.615 -1.518 -4.785 1.00 0.00 C ATOM 367 NH1 ARG A 25 -3.113 -0.331 -4.999 1.00 0.00 N ATOM 368 NH2 ARG A 25 -2.631 -2.385 -5.749 1.00 0.00 N ATOM 0 H ARG A 25 2.091 -3.544 -1.800 1.00 0.00 H new ATOM 0 HA ARG A 25 0.268 -2.293 0.068 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.317 -1.355 -2.058 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.212 -2.378 -2.955 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.790 -0.379 -0.903 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.439 0.099 -2.552 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.573 -1.824 -1.592 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.789 -0.301 -2.433 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.565 -2.750 -3.634 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.101 0.368 -4.257 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.514 -0.103 -5.909 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.239 -3.315 -5.605 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.036 -2.137 -6.652 1.00 0.00 H new ATOM 382 N ASP A 26 -0.862 -4.801 -1.733 1.00 0.00 N ATOM 383 CA ASP A 26 -1.971 -5.750 -1.869 1.00 0.00 C ATOM 384 C ASP A 26 -2.228 -6.558 -0.580 1.00 0.00 C ATOM 385 O ASP A 26 -3.385 -6.719 -0.186 1.00 0.00 O ATOM 386 CB ASP A 26 -1.710 -6.692 -3.058 1.00 0.00 C ATOM 387 CG ASP A 26 -2.100 -6.101 -4.429 1.00 0.00 C ATOM 388 OD1 ASP A 26 -2.220 -4.860 -4.579 1.00 0.00 O ATOM 389 OD2 ASP A 26 -2.321 -6.901 -5.370 1.00 0.00 O ATOM 0 H ASP A 26 -0.085 -4.992 -2.365 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.874 -5.169 -2.054 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.652 -6.953 -3.075 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.264 -7.618 -2.903 1.00 0.00 H new ATOM 394 N ARG A 27 -1.177 -7.001 0.131 1.00 0.00 N ATOM 395 CA ARG A 27 -1.309 -7.655 1.452 1.00 0.00 C ATOM 396 C ARG A 27 -1.750 -6.706 2.570 1.00 0.00 C ATOM 397 O ARG A 27 -2.347 -7.155 3.546 1.00 0.00 O ATOM 398 CB ARG A 27 -0.072 -8.475 1.819 1.00 0.00 C ATOM 399 CG ARG A 27 1.196 -7.646 2.025 1.00 0.00 C ATOM 400 CD ARG A 27 2.276 -8.446 2.748 1.00 0.00 C ATOM 401 NE ARG A 27 2.697 -9.662 2.022 1.00 0.00 N ATOM 402 CZ ARG A 27 3.901 -9.968 1.570 1.00 0.00 C ATOM 403 NH1 ARG A 27 4.891 -9.123 1.490 1.00 0.00 N ATOM 404 NH2 ARG A 27 4.146 -11.187 1.181 1.00 0.00 N ATOM 0 H ARG A 27 -0.212 -6.918 -0.190 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.131 -8.363 1.348 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.279 -9.033 2.732 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.111 -9.207 1.032 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.575 -7.312 1.059 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.958 -6.752 2.601 1.00 0.00 H new ATOM 0 HD2 ARG A 27 3.145 -7.808 2.905 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.907 -8.731 3.733 1.00 0.00 H new ATOM 0 HE ARG A 27 1.967 -10.352 1.848 1.00 0.00 H new ATOM 0 HH11 ARG A 27 4.761 -8.156 1.787 1.00 0.00 H new ATOM 0 HH12 ARG A 27 5.795 -9.429 1.130 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.412 -11.894 1.227 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.071 -11.434 0.830 1.00 0.00 H new ATOM 418 N HIS A 28 -1.525 -5.401 2.419 1.00 0.00 N ATOM 419 CA HIS A 28 -2.090 -4.379 3.298 1.00 0.00 C ATOM 420 C HIS A 28 -3.588 -4.140 3.024 1.00 0.00 C ATOM 421 O HIS A 28 -4.338 -3.952 3.977 1.00 0.00 O ATOM 422 CB HIS A 28 -1.248 -3.100 3.190 1.00 0.00 C ATOM 423 CG HIS A 28 -1.948 -1.896 3.751 1.00 0.00 C ATOM 424 ND1 HIS A 28 -2.001 -1.532 5.074 1.00 0.00 N ATOM 425 CD2 HIS A 28 -2.718 -1.012 3.047 1.00 0.00 C ATOM 426 CE1 HIS A 28 -2.787 -0.453 5.178 1.00 0.00 C ATOM 427 NE2 HIS A 28 -3.266 -0.094 3.960 1.00 0.00 N ATOM 0 H HIS A 28 -0.940 -5.020 1.675 1.00 0.00 H new ATOM 0 HA HIS A 28 -2.045 -4.730 4.329 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.305 -3.245 3.717 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.004 -2.918 2.143 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.877 -1.018 1.979 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.009 0.060 6.102 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -3.894 0.682 3.750 1.00 0.00 H new ATOM 435 N MET A 29 -4.086 -4.225 1.783 1.00 0.00 N ATOM 436 CA MET A 29 -5.531 -4.089 1.509 1.00 0.00 C ATOM 437 C MET A 29 -6.389 -5.133 2.251 1.00 0.00 C ATOM 438 O MET A 29 -7.563 -4.881 2.527 1.00 0.00 O ATOM 439 CB MET A 29 -5.832 -4.165 0.005 1.00 0.00 C ATOM 440 CG MET A 29 -5.045 -3.183 -0.867 1.00 0.00 C ATOM 441 SD MET A 29 -5.135 -1.433 -0.395 1.00 0.00 S ATOM 442 CE MET A 29 -6.834 -1.066 -0.900 1.00 0.00 C ATOM 0 H MET A 29 -3.516 -4.387 0.953 1.00 0.00 H new ATOM 0 HA MET A 29 -5.803 -3.103 1.885 1.00 0.00 H new ATOM 0 HB2 MET A 29 -5.626 -5.178 -0.340 1.00 0.00 H new ATOM 0 HB3 MET A 29 -6.897 -3.987 -0.146 1.00 0.00 H new ATOM 0 HG2 MET A 29 -3.998 -3.485 -0.861 1.00 0.00 H new ATOM 0 HG3 MET A 29 -5.399 -3.279 -1.894 1.00 0.00 H new ATOM 0 HE1 MET A 29 -6.953 0.011 -1.020 1.00 0.00 H new ATOM 0 HE2 MET A 29 -7.047 -1.562 -1.847 1.00 0.00 H new ATOM 0 HE3 MET A 29 -7.526 -1.425 -0.138 1.00 0.00 H new ATOM 452 N LEU A 30 -5.803 -6.268 2.653 1.00 0.00 N ATOM 453 CA LEU A 30 -6.451 -7.299 3.476 1.00 0.00 C ATOM 454 C LEU A 30 -6.940 -6.769 4.839 1.00 0.00 C ATOM 455 O LEU A 30 -7.927 -7.282 5.369 1.00 0.00 O ATOM 456 CB LEU A 30 -5.474 -8.468 3.707 1.00 0.00 C ATOM 457 CG LEU A 30 -4.879 -9.118 2.442 1.00 0.00 C ATOM 458 CD1 LEU A 30 -3.927 -10.247 2.836 1.00 0.00 C ATOM 459 CD2 LEU A 30 -5.945 -9.698 1.512 1.00 0.00 C ATOM 0 H LEU A 30 -4.840 -6.501 2.409 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.331 -7.632 2.926 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.652 -8.110 4.327 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.991 -9.239 4.277 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.355 -8.326 1.907 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.510 -10.702 1.937 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.119 -9.845 3.447 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.472 -11.001 3.405 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.465 -10.141 0.640 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.513 -10.463 2.042 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.619 -8.904 1.191 1.00 0.00 H new ATOM 471 N VAL A 31 -6.305 -5.724 5.391 1.00 0.00 N ATOM 472 CA VAL A 31 -6.729 -5.092 6.660 1.00 0.00 C ATOM 473 C VAL A 31 -8.038 -4.301 6.508 1.00 0.00 C ATOM 474 O VAL A 31 -8.779 -4.126 7.476 1.00 0.00 O ATOM 475 CB VAL A 31 -5.620 -4.220 7.297 1.00 0.00 C ATOM 476 CG1 VAL A 31 -4.237 -4.881 7.255 1.00 0.00 C ATOM 477 CG2 VAL A 31 -5.538 -2.781 6.767 1.00 0.00 C ATOM 0 H VAL A 31 -5.482 -5.289 4.974 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.920 -5.915 7.349 1.00 0.00 H new ATOM 0 HB VAL A 31 -5.937 -4.144 8.337 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.504 -4.220 7.717 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.268 -5.825 7.799 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.955 -5.069 6.219 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.731 -2.252 7.274 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.342 -2.799 5.695 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.482 -2.270 6.955 1.00 0.00 H new