USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 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 12 CYS SG : rot -156:sc= 2.54 USER MOD Set 1.2: A 13 HIS : no HD1:sc=-0.00302 X(o=5.7,f=5.7) USER MOD Set 1.3: A 15 CYS SG : rot -130:sc= 3.07 USER MOD Set 1.4: A 28 HIS : no HD1:sc= 0.142 K(o=5.7,f=2.7) USER MOD Set 1.5: A 29 MET CE :methyl -162:sc= 0 (180deg=-0.402) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -179:sc= 0.792 (180deg=0.789) USER MOD Single : A 20 LYS NZ :NH3+ -147:sc= 1.24 (180deg=1.09) USER MOD Single : A 21 ASN : amide:sc= 0.431 K(o=0.43,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 6.032 3.257 -4.762 1.00 0.00 N ATOM 88 CA LEU A 9 5.438 3.136 -6.102 1.00 0.00 C ATOM 89 C LEU A 9 3.935 2.798 -6.105 1.00 0.00 C ATOM 90 O LEU A 9 3.244 3.126 -7.073 1.00 0.00 O ATOM 91 CB LEU A 9 6.221 2.048 -6.863 1.00 0.00 C ATOM 92 CG LEU A 9 7.680 2.393 -7.218 1.00 0.00 C ATOM 93 CD1 LEU A 9 8.339 1.187 -7.890 1.00 0.00 C ATOM 94 CD2 LEU A 9 7.793 3.585 -8.173 1.00 0.00 C ATOM 0 HA LEU A 9 5.512 4.111 -6.583 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.219 1.139 -6.262 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.687 1.821 -7.786 1.00 0.00 H new ATOM 0 HG LEU A 9 8.177 2.656 -6.284 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.371 1.430 -8.142 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.322 0.336 -7.209 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.794 0.934 -8.799 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.844 3.781 -8.387 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.270 3.358 -9.102 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.346 4.465 -7.711 1.00 0.00 H new ATOM 106 N TYR A 10 3.426 2.161 -5.047 1.00 0.00 N ATOM 107 CA TYR A 10 2.042 1.668 -4.942 1.00 0.00 C ATOM 108 C TYR A 10 1.319 2.279 -3.740 1.00 0.00 C ATOM 109 O TYR A 10 1.942 2.519 -2.707 1.00 0.00 O ATOM 110 CB TYR A 10 2.038 0.135 -4.870 1.00 0.00 C ATOM 111 CG TYR A 10 2.703 -0.513 -6.070 1.00 0.00 C ATOM 112 CD1 TYR A 10 4.099 -0.698 -6.090 1.00 0.00 C ATOM 113 CD2 TYR A 10 1.929 -0.867 -7.192 1.00 0.00 C ATOM 114 CE1 TYR A 10 4.727 -1.213 -7.241 1.00 0.00 C ATOM 115 CE2 TYR A 10 2.551 -1.398 -8.338 1.00 0.00 C ATOM 116 CZ TYR A 10 3.954 -1.566 -8.368 1.00 0.00 C ATOM 117 OH TYR A 10 4.566 -2.078 -9.471 1.00 0.00 O ATOM 0 H TYR A 10 3.979 1.966 -4.212 1.00 0.00 H new ATOM 0 HA TYR A 10 1.498 1.978 -5.834 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.550 -0.183 -3.962 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.009 -0.218 -4.796 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.689 -0.445 -5.222 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.858 -0.731 -7.173 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.800 -1.338 -7.261 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.956 -1.677 -9.195 1.00 0.00 H new ATOM 0 HH TYR A 10 3.894 -2.270 -10.158 1.00 0.00 H new ATOM 127 N ASP A 11 0.010 2.513 -3.855 1.00 0.00 N ATOM 128 CA ASP A 11 -0.783 3.260 -2.870 1.00 0.00 C ATOM 129 C ASP A 11 -2.091 2.564 -2.461 1.00 0.00 C ATOM 130 O ASP A 11 -2.764 1.926 -3.276 1.00 0.00 O ATOM 131 CB ASP A 11 -1.057 4.681 -3.393 1.00 0.00 C ATOM 132 CG ASP A 11 -2.059 4.725 -4.562 1.00 0.00 C ATOM 133 OD1 ASP A 11 -1.688 4.346 -5.699 1.00 0.00 O ATOM 134 OD2 ASP A 11 -3.209 5.182 -4.356 1.00 0.00 O ATOM 0 H ASP A 11 -0.540 2.184 -4.648 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.185 3.306 -1.960 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.438 5.293 -2.575 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.117 5.129 -3.714 1.00 0.00 H new ATOM 139 N CYS A 12 -2.445 2.714 -1.183 1.00 0.00 N ATOM 140 CA CYS A 12 -3.733 2.343 -0.604 1.00 0.00 C ATOM 141 C CYS A 12 -4.781 3.436 -0.893 1.00 0.00 C ATOM 142 O CYS A 12 -4.550 4.623 -0.643 1.00 0.00 O ATOM 143 CB CYS A 12 -3.528 2.119 0.898 1.00 0.00 C ATOM 144 SG CYS A 12 -5.126 1.796 1.696 1.00 0.00 S ATOM 0 H CYS A 12 -1.810 3.116 -0.493 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.111 1.423 -1.050 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.854 1.278 1.061 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.059 2.995 1.345 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.054 2.111 2.955 1.00 0.00 H new ATOM 149 N HIS A 13 -5.953 3.024 -1.382 1.00 0.00 N ATOM 150 CA HIS A 13 -7.089 3.911 -1.651 1.00 0.00 C ATOM 151 C HIS A 13 -8.071 4.047 -0.465 1.00 0.00 C ATOM 152 O HIS A 13 -9.106 4.703 -0.597 1.00 0.00 O ATOM 153 CB HIS A 13 -7.768 3.498 -2.969 1.00 0.00 C ATOM 154 CG HIS A 13 -8.426 2.141 -2.949 1.00 0.00 C ATOM 155 ND1 HIS A 13 -9.697 1.859 -2.504 1.00 0.00 N ATOM 156 CD2 HIS A 13 -7.904 0.972 -3.439 1.00 0.00 C ATOM 157 CE1 HIS A 13 -9.937 0.555 -2.713 1.00 0.00 C ATOM 158 NE2 HIS A 13 -8.868 -0.032 -3.282 1.00 0.00 N ATOM 0 H HIS A 13 -6.143 2.047 -1.606 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.701 4.922 -1.773 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.519 4.246 -3.223 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.023 3.512 -3.764 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -6.922 0.847 -3.870 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -10.857 0.049 -2.460 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -8.778 -1.013 -3.546 1.00 0.00 H new ATOM 166 N ILE A 14 -7.755 3.448 0.693 1.00 0.00 N ATOM 167 CA ILE A 14 -8.576 3.499 1.919 1.00 0.00 C ATOM 168 C ILE A 14 -7.961 4.434 2.976 1.00 0.00 C ATOM 169 O ILE A 14 -8.684 5.216 3.597 1.00 0.00 O ATOM 170 CB ILE A 14 -8.770 2.091 2.515 1.00 0.00 C ATOM 171 CG1 ILE A 14 -9.173 1.015 1.484 1.00 0.00 C ATOM 172 CG2 ILE A 14 -9.771 2.115 3.684 1.00 0.00 C ATOM 173 CD1 ILE A 14 -10.530 1.206 0.815 1.00 0.00 C ATOM 0 H ILE A 14 -6.902 2.901 0.809 1.00 0.00 H new ATOM 0 HA ILE A 14 -9.549 3.899 1.634 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.787 1.800 2.884 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.409 0.980 0.707 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.168 0.045 1.980 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -9.887 1.108 4.084 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.400 2.776 4.467 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.736 2.478 3.330 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -10.707 0.392 0.112 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -11.313 1.206 1.574 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -10.542 2.156 0.281 1.00 0.00 H new ATOM 185 N CYS A 15 -6.636 4.354 3.175 1.00 0.00 N ATOM 186 CA CYS A 15 -5.901 5.032 4.254 1.00 0.00 C ATOM 187 C CYS A 15 -4.618 5.762 3.808 1.00 0.00 C ATOM 188 O CYS A 15 -3.881 6.315 4.629 1.00 0.00 O ATOM 189 CB CYS A 15 -5.670 4.057 5.409 1.00 0.00 C ATOM 190 SG CYS A 15 -4.439 2.796 5.042 1.00 0.00 S ATOM 0 H CYS A 15 -6.029 3.799 2.572 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.533 5.849 4.603 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.355 4.616 6.290 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.613 3.572 5.660 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.918 1.624 5.335 1.00 0.00 H new ATOM 195 N GLU A 16 -4.382 5.814 2.494 1.00 0.00 N ATOM 196 CA GLU A 16 -3.347 6.623 1.832 1.00 0.00 C ATOM 197 C GLU A 16 -1.885 6.210 2.108 1.00 0.00 C ATOM 198 O GLU A 16 -0.942 6.889 1.679 1.00 0.00 O ATOM 199 CB GLU A 16 -3.642 8.111 2.095 1.00 0.00 C ATOM 200 CG GLU A 16 -3.364 8.976 0.861 1.00 0.00 C ATOM 201 CD GLU A 16 -3.579 10.470 1.168 1.00 0.00 C ATOM 202 OE1 GLU A 16 -4.731 10.959 1.063 1.00 0.00 O ATOM 203 OE2 GLU A 16 -2.596 11.173 1.507 1.00 0.00 O ATOM 0 H GLU A 16 -4.931 5.269 1.829 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.416 6.424 0.763 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.684 8.227 2.392 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.032 8.460 2.928 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.340 8.815 0.524 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.020 8.672 0.045 1.00 0.00 H new ATOM 210 N ARG A 17 -1.676 5.070 2.781 1.00 0.00 N ATOM 211 CA ARG A 17 -0.364 4.418 2.934 1.00 0.00 C ATOM 212 C ARG A 17 0.217 3.987 1.589 1.00 0.00 C ATOM 213 O ARG A 17 -0.519 3.720 0.638 1.00 0.00 O ATOM 214 CB ARG A 17 -0.477 3.218 3.890 1.00 0.00 C ATOM 215 CG ARG A 17 -0.052 3.621 5.304 1.00 0.00 C ATOM 216 CD ARG A 17 -0.382 2.518 6.308 1.00 0.00 C ATOM 217 NE ARG A 17 -1.802 2.588 6.702 1.00 0.00 N ATOM 218 CZ ARG A 17 -2.336 2.443 7.898 1.00 0.00 C ATOM 219 NH1 ARG A 17 -1.640 2.133 8.955 1.00 0.00 N ATOM 220 NH2 ARG A 17 -3.619 2.606 8.029 1.00 0.00 N ATOM 0 H ARG A 17 -2.430 4.563 3.245 1.00 0.00 H new ATOM 0 HA ARG A 17 0.323 5.148 3.362 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.503 2.850 3.903 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.150 2.401 3.534 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.018 3.826 5.322 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.558 4.543 5.591 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.167 1.543 5.870 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.252 2.618 7.189 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.460 2.774 5.945 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.633 1.991 8.879 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.102 2.033 9.859 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.189 2.841 7.216 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.056 2.499 8.945 1.00 0.00 H new ATOM 234 N LYS A 18 1.547 3.926 1.513 1.00 0.00 N ATOM 235 CA LYS A 18 2.298 3.671 0.270 1.00 0.00 C ATOM 236 C LYS A 18 3.435 2.668 0.469 1.00 0.00 C ATOM 237 O LYS A 18 3.996 2.563 1.560 1.00 0.00 O ATOM 238 CB LYS A 18 2.788 4.992 -0.339 1.00 0.00 C ATOM 239 CG LYS A 18 1.644 5.815 -0.958 1.00 0.00 C ATOM 240 CD LYS A 18 2.084 7.228 -1.362 1.00 0.00 C ATOM 241 CE LYS A 18 2.348 8.122 -0.141 1.00 0.00 C ATOM 242 NZ LYS A 18 1.090 8.561 0.528 1.00 0.00 N ATOM 0 H LYS A 18 2.150 4.054 2.326 1.00 0.00 H new ATOM 0 HA LYS A 18 1.615 3.205 -0.441 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.281 5.584 0.433 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.535 4.781 -1.104 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.260 5.294 -1.835 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.824 5.884 -0.244 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.988 7.166 -1.968 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.314 7.683 -1.984 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.966 7.580 0.575 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.915 8.999 -0.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.322 9.175 1.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.502 9.087 -0.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.568 7.728 0.866 1.00 0.00 H new ATOM 256 N PHE A 19 3.761 1.943 -0.602 1.00 0.00 N ATOM 257 CA PHE A 19 4.615 0.750 -0.570 1.00 0.00 C ATOM 258 C PHE A 19 5.622 0.643 -1.719 1.00 0.00 C ATOM 259 O PHE A 19 5.480 1.275 -2.769 1.00 0.00 O ATOM 260 CB PHE A 19 3.703 -0.478 -0.597 1.00 0.00 C ATOM 261 CG PHE A 19 2.732 -0.524 0.568 1.00 0.00 C ATOM 262 CD1 PHE A 19 3.136 -1.114 1.776 1.00 0.00 C ATOM 263 CD2 PHE A 19 1.466 0.086 0.480 1.00 0.00 C ATOM 264 CE1 PHE A 19 2.292 -1.087 2.895 1.00 0.00 C ATOM 265 CE2 PHE A 19 0.629 0.141 1.610 1.00 0.00 C ATOM 266 CZ PHE A 19 1.047 -0.434 2.825 1.00 0.00 C ATOM 0 H PHE A 19 3.432 2.173 -1.540 1.00 0.00 H new ATOM 0 HA PHE A 19 5.214 0.819 0.338 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.141 -0.485 -1.531 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.316 -1.379 -0.587 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.102 -1.591 1.844 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.137 0.512 -0.456 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.598 -1.568 3.812 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.334 0.625 1.545 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.416 -0.374 3.699 1.00 0.00 H new ATOM 276 N LYS A 20 6.629 -0.217 -1.512 1.00 0.00 N ATOM 277 CA LYS A 20 7.752 -0.446 -2.432 1.00 0.00 C ATOM 278 C LYS A 20 7.366 -1.296 -3.644 1.00 0.00 C ATOM 279 O LYS A 20 7.771 -0.994 -4.764 1.00 0.00 O ATOM 280 CB LYS A 20 8.940 -1.101 -1.696 1.00 0.00 C ATOM 281 CG LYS A 20 9.460 -0.345 -0.458 1.00 0.00 C ATOM 282 CD LYS A 20 8.807 -0.724 0.887 1.00 0.00 C ATOM 283 CE LYS A 20 9.190 -2.143 1.329 1.00 0.00 C ATOM 284 NZ LYS A 20 8.456 -2.562 2.552 1.00 0.00 N ATOM 0 H LYS A 20 6.686 -0.792 -0.671 1.00 0.00 H new ATOM 0 HA LYS A 20 8.046 0.536 -2.802 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.644 -2.104 -1.388 1.00 0.00 H new ATOM 0 HB3 LYS A 20 9.763 -1.214 -2.402 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.534 -0.513 -0.378 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.316 0.723 -0.621 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.112 -0.011 1.653 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.723 -0.652 0.798 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.979 -2.844 0.521 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.263 -2.187 1.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.061 -3.186 3.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.201 -1.722 3.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.591 -3.072 2.280 1.00 0.00 H new ATOM 298 N ASN A 21 6.572 -2.345 -3.415 1.00 0.00 N ATOM 299 CA ASN A 21 6.041 -3.241 -4.447 1.00 0.00 C ATOM 300 C ASN A 21 4.520 -3.417 -4.314 1.00 0.00 C ATOM 301 O ASN A 21 3.923 -3.155 -3.267 1.00 0.00 O ATOM 302 CB ASN A 21 6.788 -4.593 -4.443 1.00 0.00 C ATOM 303 CG ASN A 21 6.877 -5.237 -3.078 1.00 0.00 C ATOM 304 OD1 ASN A 21 5.923 -5.805 -2.585 1.00 0.00 O ATOM 305 ND2 ASN A 21 8.007 -5.154 -2.419 1.00 0.00 N ATOM 0 H ASN A 21 6.271 -2.603 -2.475 1.00 0.00 H new ATOM 0 HA ASN A 21 6.217 -2.777 -5.418 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.284 -5.278 -5.125 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.796 -4.442 -4.830 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.087 -5.567 -1.490 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.806 -4.677 -2.835 1.00 0.00 H new ATOM 312 N GLU A 22 3.906 -3.887 -5.400 1.00 0.00 N ATOM 313 CA GLU A 22 2.461 -4.111 -5.510 1.00 0.00 C ATOM 314 C GLU A 22 1.991 -5.145 -4.483 1.00 0.00 C ATOM 315 O GLU A 22 0.947 -4.968 -3.859 1.00 0.00 O ATOM 316 CB GLU A 22 2.140 -4.581 -6.939 1.00 0.00 C ATOM 317 CG GLU A 22 0.651 -4.452 -7.279 1.00 0.00 C ATOM 318 CD GLU A 22 0.376 -4.861 -8.741 1.00 0.00 C ATOM 319 OE1 GLU A 22 0.461 -6.072 -9.066 1.00 0.00 O ATOM 320 OE2 GLU A 22 0.065 -3.979 -9.579 1.00 0.00 O ATOM 0 H GLU A 22 4.412 -4.130 -6.252 1.00 0.00 H new ATOM 0 HA GLU A 22 1.933 -3.180 -5.304 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.724 -3.996 -7.650 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.447 -5.621 -7.054 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.066 -5.080 -6.607 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.326 -3.424 -7.119 1.00 0.00 H new ATOM 327 N LEU A 23 2.808 -6.178 -4.250 1.00 0.00 N ATOM 328 CA LEU A 23 2.579 -7.220 -3.253 1.00 0.00 C ATOM 329 C LEU A 23 2.426 -6.639 -1.839 1.00 0.00 C ATOM 330 O LEU A 23 1.435 -6.937 -1.177 1.00 0.00 O ATOM 331 CB LEU A 23 3.723 -8.251 -3.359 1.00 0.00 C ATOM 332 CG LEU A 23 3.776 -9.271 -2.201 1.00 0.00 C ATOM 333 CD1 LEU A 23 2.510 -10.128 -2.110 1.00 0.00 C ATOM 334 CD2 LEU A 23 4.973 -10.203 -2.389 1.00 0.00 C ATOM 0 H LEU A 23 3.675 -6.313 -4.770 1.00 0.00 H new ATOM 0 HA LEU A 23 1.633 -7.722 -3.453 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.621 -8.793 -4.299 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.673 -7.718 -3.400 1.00 0.00 H new ATOM 0 HG LEU A 23 3.864 -8.695 -1.280 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.603 -10.827 -1.279 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.646 -9.484 -1.948 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.379 -10.684 -3.038 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.007 -10.921 -1.570 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.874 -10.736 -3.335 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.892 -9.617 -2.397 1.00 0.00 H new ATOM 346 N ASP A 24 3.355 -5.793 -1.384 1.00 0.00 N ATOM 347 CA ASP A 24 3.357 -5.237 -0.021 1.00 0.00 C ATOM 348 C ASP A 24 2.119 -4.364 0.253 1.00 0.00 C ATOM 349 O ASP A 24 1.564 -4.385 1.354 1.00 0.00 O ATOM 350 CB ASP A 24 4.659 -4.458 0.232 1.00 0.00 C ATOM 351 CG ASP A 24 5.027 -4.285 1.713 1.00 0.00 C ATOM 352 OD1 ASP A 24 4.571 -5.081 2.567 1.00 0.00 O ATOM 353 OD2 ASP A 24 5.862 -3.397 2.005 1.00 0.00 O ATOM 0 H ASP A 24 4.136 -5.470 -1.955 1.00 0.00 H new ATOM 0 HA ASP A 24 3.308 -6.071 0.679 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.477 -4.971 -0.274 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.571 -3.472 -0.224 1.00 0.00 H new ATOM 358 N ARG A 25 1.632 -3.664 -0.783 1.00 0.00 N ATOM 359 CA ARG A 25 0.370 -2.906 -0.750 1.00 0.00 C ATOM 360 C ARG A 25 -0.841 -3.835 -0.785 1.00 0.00 C ATOM 361 O ARG A 25 -1.765 -3.669 0.004 1.00 0.00 O ATOM 362 CB ARG A 25 0.369 -1.883 -1.898 1.00 0.00 C ATOM 363 CG ARG A 25 -0.725 -0.794 -1.827 1.00 0.00 C ATOM 364 CD ARG A 25 -2.111 -1.222 -2.290 1.00 0.00 C ATOM 365 NE ARG A 25 -2.032 -1.912 -3.575 1.00 0.00 N ATOM 366 CZ ARG A 25 -2.558 -1.566 -4.732 1.00 0.00 C ATOM 367 NH1 ARG A 25 -3.075 -0.389 -4.955 1.00 0.00 N ATOM 368 NH2 ARG A 25 -2.553 -2.431 -5.697 1.00 0.00 N ATOM 0 H ARG A 25 2.111 -3.607 -1.682 1.00 0.00 H new ATOM 0 HA ARG A 25 0.295 -2.362 0.191 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.342 -1.393 -1.923 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.259 -2.421 -2.839 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.798 -0.444 -0.797 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.406 0.056 -2.431 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.563 -1.878 -1.546 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.757 -0.348 -2.379 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.497 -2.780 -3.577 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.084 0.313 -4.215 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.470 -0.171 -5.870 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.148 -3.356 -5.551 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.954 -2.187 -6.602 1.00 0.00 H new ATOM 382 N ASP A 26 -0.833 -4.841 -1.653 1.00 0.00 N ATOM 383 CA ASP A 26 -1.942 -5.785 -1.813 1.00 0.00 C ATOM 384 C ASP A 26 -2.210 -6.590 -0.528 1.00 0.00 C ATOM 385 O ASP A 26 -3.370 -6.752 -0.144 1.00 0.00 O ATOM 386 CB ASP A 26 -1.667 -6.728 -2.996 1.00 0.00 C ATOM 387 CG ASP A 26 -2.040 -6.141 -4.371 1.00 0.00 C ATOM 388 OD1 ASP A 26 -2.173 -4.901 -4.523 1.00 0.00 O ATOM 389 OD2 ASP A 26 -2.238 -6.944 -5.316 1.00 0.00 O ATOM 0 H ASP A 26 -0.047 -5.029 -2.275 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.841 -5.204 -2.019 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.609 -6.989 -3.000 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.223 -7.653 -2.845 1.00 0.00 H new ATOM 394 N ARG A 27 -1.161 -7.030 0.189 1.00 0.00 N ATOM 395 CA ARG A 27 -1.318 -7.681 1.507 1.00 0.00 C ATOM 396 C ARG A 27 -1.753 -6.726 2.626 1.00 0.00 C ATOM 397 O ARG A 27 -2.341 -7.170 3.609 1.00 0.00 O ATOM 398 CB ARG A 27 -0.080 -8.506 1.886 1.00 0.00 C ATOM 399 CG ARG A 27 1.183 -7.669 2.131 1.00 0.00 C ATOM 400 CD ARG A 27 2.291 -8.523 2.758 1.00 0.00 C ATOM 401 NE ARG A 27 3.488 -7.720 3.072 1.00 0.00 N ATOM 402 CZ ARG A 27 4.573 -8.131 3.700 1.00 0.00 C ATOM 403 NH1 ARG A 27 4.729 -9.357 4.121 1.00 0.00 N ATOM 404 NH2 ARG A 27 5.530 -7.282 3.912 1.00 0.00 N ATOM 0 H ARG A 27 -0.193 -6.948 -0.121 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.150 -8.376 1.395 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.302 -9.081 2.785 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.122 -9.224 1.091 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.533 -7.247 1.189 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.948 -6.832 2.788 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.918 -8.991 3.669 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.562 -9.327 2.074 1.00 0.00 H new ATOM 0 HE ARG A 27 3.475 -6.745 2.772 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.992 -10.046 3.969 1.00 0.00 H new ATOM 0 HH12 ARG A 27 5.587 -9.626 4.602 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.435 -6.317 3.595 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.377 -7.579 4.396 1.00 0.00 H new ATOM 418 N HIS A 28 -1.528 -5.422 2.468 1.00 0.00 N ATOM 419 CA HIS A 28 -2.085 -4.389 3.345 1.00 0.00 C ATOM 420 C HIS A 28 -3.585 -4.158 3.078 1.00 0.00 C ATOM 421 O HIS A 28 -4.331 -3.974 4.035 1.00 0.00 O ATOM 422 CB HIS A 28 -1.244 -3.108 3.226 1.00 0.00 C ATOM 423 CG HIS A 28 -1.948 -1.897 3.770 1.00 0.00 C ATOM 424 ND1 HIS A 28 -2.019 -1.528 5.090 1.00 0.00 N ATOM 425 CD2 HIS A 28 -2.739 -1.038 3.057 1.00 0.00 C ATOM 426 CE1 HIS A 28 -2.839 -0.475 5.185 1.00 0.00 C ATOM 427 NE2 HIS A 28 -3.324 -0.135 3.964 1.00 0.00 N ATOM 0 H HIS A 28 -0.947 -5.047 1.718 1.00 0.00 H new ATOM 0 HA HIS A 28 -2.029 -4.728 4.379 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.303 -3.246 3.759 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.995 -2.938 2.178 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.888 -1.051 1.987 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.081 0.034 6.106 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -3.977 0.618 3.748 1.00 0.00 H new ATOM 435 N MET A 29 -4.087 -4.248 1.840 1.00 0.00 N ATOM 436 CA MET A 29 -5.534 -4.122 1.570 1.00 0.00 C ATOM 437 C MET A 29 -6.388 -5.163 2.318 1.00 0.00 C ATOM 438 O MET A 29 -7.563 -4.909 2.585 1.00 0.00 O ATOM 439 CB MET A 29 -5.836 -4.196 0.064 1.00 0.00 C ATOM 440 CG MET A 29 -5.036 -3.220 -0.804 1.00 0.00 C ATOM 441 SD MET A 29 -5.023 -1.486 -0.268 1.00 0.00 S ATOM 442 CE MET A 29 -6.718 -1.012 -0.682 1.00 0.00 C ATOM 0 H MET A 29 -3.518 -4.407 1.008 1.00 0.00 H new ATOM 0 HA MET A 29 -5.812 -3.138 1.948 1.00 0.00 H new ATOM 0 HB2 MET A 29 -5.640 -5.211 -0.281 1.00 0.00 H new ATOM 0 HB3 MET A 29 -6.899 -4.007 -0.088 1.00 0.00 H new ATOM 0 HG2 MET A 29 -4.005 -3.571 -0.851 1.00 0.00 H new ATOM 0 HG3 MET A 29 -5.433 -3.261 -1.818 1.00 0.00 H new ATOM 0 HE1 MET A 29 -6.793 0.075 -0.722 1.00 0.00 H new ATOM 0 HE2 MET A 29 -6.986 -1.430 -1.652 1.00 0.00 H new ATOM 0 HE3 MET A 29 -7.399 -1.395 0.078 1.00 0.00 H new ATOM 452 N LEU A 30 -5.798 -6.290 2.738 1.00 0.00 N ATOM 453 CA LEU A 30 -6.434 -7.317 3.578 1.00 0.00 C ATOM 454 C LEU A 30 -6.891 -6.799 4.957 1.00 0.00 C ATOM 455 O LEU A 30 -7.800 -7.380 5.556 1.00 0.00 O ATOM 456 CB LEU A 30 -5.449 -8.482 3.791 1.00 0.00 C ATOM 457 CG LEU A 30 -4.877 -9.138 2.521 1.00 0.00 C ATOM 458 CD1 LEU A 30 -3.914 -10.264 2.904 1.00 0.00 C ATOM 459 CD2 LEU A 30 -5.955 -9.728 1.613 1.00 0.00 C ATOM 0 H LEU A 30 -4.834 -6.521 2.496 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.329 -7.637 3.045 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.616 -8.119 4.392 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.952 -9.252 4.376 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.367 -8.345 1.973 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.513 -10.723 2.000 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.095 -9.857 3.497 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.446 -11.015 3.487 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.487 -10.175 0.736 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.511 -10.492 2.157 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.637 -8.939 1.298 1.00 0.00 H new ATOM 471 N VAL A 31 -6.294 -5.712 5.465 1.00 0.00 N ATOM 472 CA VAL A 31 -6.711 -5.069 6.730 1.00 0.00 C ATOM 473 C VAL A 31 -8.026 -4.285 6.583 1.00 0.00 C ATOM 474 O VAL A 31 -8.727 -4.058 7.569 1.00 0.00 O ATOM 475 CB VAL A 31 -5.604 -4.184 7.347 1.00 0.00 C ATOM 476 CG1 VAL A 31 -4.222 -4.848 7.321 1.00 0.00 C ATOM 477 CG2 VAL A 31 -5.526 -2.753 6.795 1.00 0.00 C ATOM 0 H VAL A 31 -5.506 -5.249 5.013 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.892 -5.887 7.427 1.00 0.00 H new ATOM 0 HB VAL A 31 -5.920 -4.085 8.386 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.488 -4.178 7.768 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.255 -5.779 7.887 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.940 -5.060 6.290 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.719 -2.215 7.292 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.334 -2.787 5.723 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.470 -2.240 6.978 1.00 0.00 H new