USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 216 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 10 CYS SG : rot 126:sc= 2.39 USER MOD Set 1.2: A 13 CYS SG : rot -38:sc= 1.29 USER MOD Set 1.3: A 26 HIS : no HE2:sc= -0.252 K(o=2.8,f=-2.6) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -0.592 K(o=2.8,f=-3.2) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -170:sc= 0.234 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N TYR A 8 -6.765 -1.658 -1.477 1.00 0.00 N ATOM 69 CA TYR A 8 -5.446 -2.095 -1.959 1.00 0.00 C ATOM 70 C TYR A 8 -4.632 -2.673 -0.794 1.00 0.00 C ATOM 71 O TYR A 8 -4.749 -2.177 0.323 1.00 0.00 O ATOM 72 CB TYR A 8 -4.717 -0.908 -2.608 1.00 0.00 C ATOM 73 CG TYR A 8 -5.423 -0.293 -3.805 1.00 0.00 C ATOM 74 CD1 TYR A 8 -6.486 0.612 -3.617 1.00 0.00 C ATOM 75 CD2 TYR A 8 -5.008 -0.623 -5.111 1.00 0.00 C ATOM 76 CE1 TYR A 8 -7.138 1.185 -4.726 1.00 0.00 C ATOM 77 CE2 TYR A 8 -5.653 -0.049 -6.224 1.00 0.00 C ATOM 78 CZ TYR A 8 -6.721 0.857 -6.035 1.00 0.00 C ATOM 79 OH TYR A 8 -7.339 1.406 -7.116 1.00 0.00 O ATOM 0 HA TYR A 8 -5.568 -2.877 -2.709 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.573 -0.134 -1.854 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.726 -1.237 -2.920 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.803 0.868 -2.617 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.194 -1.317 -5.259 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.956 1.874 -4.576 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.331 -0.302 -7.223 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.922 1.070 -7.937 1.00 0.00 H new ATOM 89 N VAL A 9 -3.817 -3.711 -1.012 1.00 0.00 N ATOM 90 CA VAL A 9 -3.167 -4.468 0.081 1.00 0.00 C ATOM 91 C VAL A 9 -1.645 -4.568 -0.082 1.00 0.00 C ATOM 92 O VAL A 9 -1.141 -4.779 -1.187 1.00 0.00 O ATOM 93 CB VAL A 9 -3.807 -5.866 0.252 1.00 0.00 C ATOM 94 CG1 VAL A 9 -3.252 -6.586 1.487 1.00 0.00 C ATOM 95 CG2 VAL A 9 -5.333 -5.790 0.421 1.00 0.00 C ATOM 0 H VAL A 9 -3.586 -4.054 -1.944 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.340 -3.899 0.994 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.561 -6.413 -0.658 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.722 -7.565 1.579 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.174 -6.709 1.383 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.465 -5.996 2.378 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.737 -6.796 0.538 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.572 -5.198 1.305 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.774 -5.322 -0.459 1.00 0.00 H new ATOM 105 N CYS A 10 -0.925 -4.448 1.038 1.00 0.00 N ATOM 106 CA CYS A 10 0.524 -4.609 1.145 1.00 0.00 C ATOM 107 C CYS A 10 0.988 -6.006 0.697 1.00 0.00 C ATOM 108 O CYS A 10 0.436 -7.027 1.108 1.00 0.00 O ATOM 109 CB CYS A 10 0.905 -4.278 2.594 1.00 0.00 C ATOM 110 SG CYS A 10 2.709 -4.187 2.806 1.00 0.00 S ATOM 0 H CYS A 10 -1.359 -4.226 1.934 1.00 0.00 H new ATOM 0 HA CYS A 10 1.040 -3.929 0.467 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.456 -3.327 2.881 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.497 -5.038 3.261 1.00 0.00 H new ATOM 0 HG CYS A 10 3.027 -3.043 3.334 1.00 0.00 H new ATOM 115 N ALA A 11 2.036 -6.058 -0.124 1.00 0.00 N ATOM 116 CA ALA A 11 2.666 -7.306 -0.558 1.00 0.00 C ATOM 117 C ALA A 11 3.655 -7.871 0.489 1.00 0.00 C ATOM 118 O ALA A 11 4.200 -8.962 0.294 1.00 0.00 O ATOM 119 CB ALA A 11 3.321 -7.066 -1.925 1.00 0.00 C ATOM 0 H ALA A 11 2.478 -5.224 -0.512 1.00 0.00 H new ATOM 0 HA ALA A 11 1.903 -8.078 -0.657 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.797 -7.985 -2.267 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.561 -6.762 -2.644 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.071 -6.280 -1.836 1.00 0.00 H new ATOM 125 N LEU A 12 3.900 -7.134 1.582 1.00 0.00 N ATOM 126 CA LEU A 12 4.925 -7.433 2.585 1.00 0.00 C ATOM 127 C LEU A 12 4.305 -7.835 3.936 1.00 0.00 C ATOM 128 O LEU A 12 4.640 -8.894 4.474 1.00 0.00 O ATOM 129 CB LEU A 12 5.867 -6.224 2.752 1.00 0.00 C ATOM 130 CG LEU A 12 6.584 -5.702 1.486 1.00 0.00 C ATOM 131 CD1 LEU A 12 5.745 -4.763 0.608 1.00 0.00 C ATOM 132 CD2 LEU A 12 7.774 -4.870 1.945 1.00 0.00 C ATOM 0 H LEU A 12 3.372 -6.288 1.796 1.00 0.00 H new ATOM 0 HA LEU A 12 5.502 -8.287 2.231 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.289 -5.402 3.175 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.628 -6.489 3.486 1.00 0.00 H new ATOM 0 HG LEU A 12 6.830 -6.585 0.896 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.333 -4.450 -0.255 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.851 -5.285 0.268 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.455 -3.886 1.187 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.305 -4.484 1.075 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.422 -4.037 2.554 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.447 -5.492 2.535 1.00 0.00 H new ATOM 144 N CYS A 13 3.392 -7.003 4.457 1.00 0.00 N ATOM 145 CA CYS A 13 2.661 -7.224 5.723 1.00 0.00 C ATOM 146 C CYS A 13 1.143 -7.519 5.584 1.00 0.00 C ATOM 147 O CYS A 13 0.468 -7.786 6.582 1.00 0.00 O ATOM 148 CB CYS A 13 2.979 -6.118 6.742 1.00 0.00 C ATOM 149 SG CYS A 13 2.236 -4.519 6.315 1.00 0.00 S ATOM 0 H CYS A 13 3.131 -6.130 3.999 1.00 0.00 H new ATOM 0 HA CYS A 13 3.044 -8.166 6.115 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.624 -6.426 7.725 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.060 -6.001 6.816 1.00 0.00 H new ATOM 0 HG CYS A 13 2.288 -4.347 5.028 1.00 0.00 H new ATOM 154 N LEU A 14 0.612 -7.528 4.351 1.00 0.00 N ATOM 155 CA LEU A 14 -0.767 -7.920 4.002 1.00 0.00 C ATOM 156 C LEU A 14 -1.881 -7.077 4.675 1.00 0.00 C ATOM 157 O LEU A 14 -3.012 -7.532 4.864 1.00 0.00 O ATOM 158 CB LEU A 14 -0.933 -9.457 4.083 1.00 0.00 C ATOM 159 CG LEU A 14 -0.323 -10.242 2.900 1.00 0.00 C ATOM 160 CD1 LEU A 14 1.196 -10.106 2.744 1.00 0.00 C ATOM 161 CD2 LEU A 14 -0.636 -11.730 3.075 1.00 0.00 C ATOM 0 H LEU A 14 1.154 -7.250 3.533 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.925 -7.655 2.957 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.475 -9.809 5.008 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.996 -9.690 4.145 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.773 -9.811 2.006 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.528 -10.693 1.887 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.453 -9.058 2.588 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.688 -10.470 3.646 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.209 -12.292 2.244 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.206 -12.085 4.012 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.716 -11.875 3.094 1.00 0.00 H new ATOM 173 N LYS A 15 -1.572 -5.812 4.991 1.00 0.00 N ATOM 174 CA LYS A 15 -2.501 -4.777 5.483 1.00 0.00 C ATOM 175 C LYS A 15 -3.231 -4.056 4.343 1.00 0.00 C ATOM 176 O LYS A 15 -2.614 -3.753 3.321 1.00 0.00 O ATOM 177 CB LYS A 15 -1.673 -3.779 6.295 1.00 0.00 C ATOM 178 CG LYS A 15 -2.532 -2.717 7.002 1.00 0.00 C ATOM 179 CD LYS A 15 -1.715 -1.919 8.026 1.00 0.00 C ATOM 180 CE LYS A 15 -2.587 -0.808 8.627 1.00 0.00 C ATOM 181 NZ LYS A 15 -1.865 -0.050 9.682 1.00 0.00 N ATOM 0 H LYS A 15 -0.618 -5.461 4.907 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.275 -5.246 6.091 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.090 -4.321 7.040 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.963 -3.282 5.634 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.952 -2.037 6.262 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.371 -3.201 7.503 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.356 -2.580 8.815 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.836 -1.487 7.548 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.900 -0.124 7.838 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.493 -1.244 9.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.486 0.691 10.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.588 -0.698 10.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.014 0.388 9.274 1.00 0.00 H new ATOM 195 N LYS A 16 -4.522 -3.742 4.526 1.00 0.00 N ATOM 196 CA LYS A 16 -5.377 -3.051 3.539 1.00 0.00 C ATOM 197 C LYS A 16 -5.402 -1.521 3.720 1.00 0.00 C ATOM 198 O LYS A 16 -5.364 -1.017 4.843 1.00 0.00 O ATOM 199 CB LYS A 16 -6.783 -3.681 3.560 1.00 0.00 C ATOM 200 CG LYS A 16 -7.701 -3.135 2.451 1.00 0.00 C ATOM 201 CD LYS A 16 -9.054 -3.855 2.385 1.00 0.00 C ATOM 202 CE LYS A 16 -8.947 -5.257 1.772 1.00 0.00 C ATOM 203 NZ LYS A 16 -10.279 -5.912 1.705 1.00 0.00 N ATOM 0 H LYS A 16 -5.018 -3.967 5.388 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.944 -3.195 2.549 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.693 -4.762 3.451 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.244 -3.496 4.530 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.869 -2.071 2.617 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.197 -3.231 1.489 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.469 -3.933 3.390 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.751 -3.258 1.797 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.521 -5.189 0.771 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.267 -5.867 2.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.180 -6.859 1.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.673 -5.997 2.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.918 -5.339 1.118 1.00 0.00 H new ATOM 217 N PHE A 17 -5.512 -0.806 2.600 1.00 0.00 N ATOM 218 CA PHE A 17 -5.506 0.654 2.458 1.00 0.00 C ATOM 219 C PHE A 17 -6.601 1.150 1.497 1.00 0.00 C ATOM 220 O PHE A 17 -7.048 0.427 0.603 1.00 0.00 O ATOM 221 CB PHE A 17 -4.123 1.101 1.958 1.00 0.00 C ATOM 222 CG PHE A 17 -3.021 0.815 2.954 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.800 1.711 4.017 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.283 -0.380 2.874 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.866 1.397 5.017 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.345 -0.691 3.872 1.00 0.00 C ATOM 227 CZ PHE A 17 -1.155 0.188 4.951 1.00 0.00 C ATOM 0 H PHE A 17 -5.616 -1.267 1.696 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.717 1.091 3.434 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.899 0.594 1.019 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.146 2.170 1.745 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -3.349 2.640 4.063 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.437 -1.057 2.047 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.695 2.083 5.834 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.771 -1.604 3.810 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.458 -0.068 5.735 1.00 0.00 H new ATOM 237 N VAL A 18 -7.002 2.414 1.664 1.00 0.00 N ATOM 238 CA VAL A 18 -8.065 3.077 0.881 1.00 0.00 C ATOM 239 C VAL A 18 -7.678 3.340 -0.584 1.00 0.00 C ATOM 240 O VAL A 18 -8.550 3.352 -1.455 1.00 0.00 O ATOM 241 CB VAL A 18 -8.514 4.368 1.602 1.00 0.00 C ATOM 242 CG1 VAL A 18 -7.400 5.419 1.718 1.00 0.00 C ATOM 243 CG2 VAL A 18 -9.741 5.022 0.955 1.00 0.00 C ATOM 0 H VAL A 18 -6.588 3.027 2.366 1.00 0.00 H new ATOM 0 HA VAL A 18 -8.907 2.387 0.827 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.780 4.029 2.603 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.783 6.299 2.234 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.565 5.003 2.281 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.061 5.701 0.721 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.006 5.923 1.507 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.512 5.284 -0.078 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.578 4.324 0.975 1.00 0.00 H new ATOM 253 N SER A 19 -6.385 3.520 -0.880 1.00 0.00 N ATOM 254 CA SER A 19 -5.878 3.781 -2.236 1.00 0.00 C ATOM 255 C SER A 19 -4.504 3.153 -2.487 1.00 0.00 C ATOM 256 O SER A 19 -3.763 2.834 -1.548 1.00 0.00 O ATOM 257 CB SER A 19 -5.849 5.292 -2.522 1.00 0.00 C ATOM 258 OG SER A 19 -4.630 5.889 -2.122 1.00 0.00 O ATOM 0 H SER A 19 -5.649 3.488 -0.174 1.00 0.00 H new ATOM 0 HA SER A 19 -6.570 3.303 -2.929 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.002 5.461 -3.588 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.676 5.774 -2.001 1.00 0.00 H new ATOM 0 HG SER A 19 -4.711 6.864 -2.174 1.00 0.00 H new ATOM 264 N SER A 20 -4.132 3.031 -3.762 1.00 0.00 N ATOM 265 CA SER A 20 -2.785 2.639 -4.189 1.00 0.00 C ATOM 266 C SER A 20 -1.710 3.630 -3.724 1.00 0.00 C ATOM 267 O SER A 20 -0.589 3.223 -3.430 1.00 0.00 O ATOM 268 CB SER A 20 -2.747 2.501 -5.715 1.00 0.00 C ATOM 269 OG SER A 20 -3.169 3.707 -6.338 1.00 0.00 O ATOM 0 H SER A 20 -4.767 3.204 -4.541 1.00 0.00 H new ATOM 0 HA SER A 20 -2.560 1.680 -3.722 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.736 2.253 -6.038 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.392 1.679 -6.027 1.00 0.00 H new ATOM 0 HG SER A 20 -3.137 3.601 -7.312 1.00 0.00 H new ATOM 275 N ILE A 21 -2.046 4.917 -3.574 1.00 0.00 N ATOM 276 CA ILE A 21 -1.142 5.953 -3.054 1.00 0.00 C ATOM 277 C ILE A 21 -0.890 5.766 -1.552 1.00 0.00 C ATOM 278 O ILE A 21 0.264 5.818 -1.118 1.00 0.00 O ATOM 279 CB ILE A 21 -1.697 7.361 -3.379 1.00 0.00 C ATOM 280 CG1 ILE A 21 -1.774 7.636 -4.900 1.00 0.00 C ATOM 281 CG2 ILE A 21 -0.900 8.461 -2.660 1.00 0.00 C ATOM 282 CD1 ILE A 21 -0.441 7.583 -5.660 1.00 0.00 C ATOM 0 H ILE A 21 -2.970 5.275 -3.815 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.176 5.854 -3.549 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.720 7.381 -3.002 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.454 6.910 -5.347 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.216 8.621 -5.049 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.317 9.436 -2.911 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.959 8.308 -1.582 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.142 8.420 -2.976 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.616 7.791 -6.716 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.241 8.329 -5.251 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.000 6.592 -5.553 1.00 0.00 H new ATOM 294 N ARG A 22 -1.932 5.488 -0.753 1.00 0.00 N ATOM 295 CA ARG A 22 -1.771 5.228 0.691 1.00 0.00 C ATOM 296 C ARG A 22 -0.987 3.936 0.944 1.00 0.00 C ATOM 297 O ARG A 22 -0.145 3.902 1.840 1.00 0.00 O ATOM 298 CB ARG A 22 -3.129 5.202 1.416 1.00 0.00 C ATOM 299 CG ARG A 22 -4.007 6.458 1.257 1.00 0.00 C ATOM 300 CD ARG A 22 -3.310 7.811 1.402 1.00 0.00 C ATOM 301 NE ARG A 22 -2.673 7.988 2.726 1.00 0.00 N ATOM 302 CZ ARG A 22 -3.256 8.364 3.852 1.00 0.00 C ATOM 303 NH1 ARG A 22 -4.529 8.637 3.925 1.00 0.00 N ATOM 304 NH2 ARG A 22 -2.559 8.478 4.946 1.00 0.00 N ATOM 0 H ARG A 22 -2.897 5.437 -1.080 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.192 6.054 1.104 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.693 4.341 1.057 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.947 5.043 2.479 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.476 6.422 0.274 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -4.808 6.408 1.995 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.554 7.910 0.624 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.037 8.608 1.244 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.672 7.799 2.776 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.115 8.564 3.093 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.939 8.924 4.814 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.559 8.277 4.937 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.013 8.768 5.812 1.00 0.00 H new ATOM 318 N LEU A 23 -1.186 2.920 0.100 1.00 0.00 N ATOM 319 CA LEU A 23 -0.398 1.689 0.084 1.00 0.00 C ATOM 320 C LEU A 23 1.074 1.974 -0.258 1.00 0.00 C ATOM 321 O LEU A 23 1.965 1.566 0.486 1.00 0.00 O ATOM 322 CB LEU A 23 -1.064 0.708 -0.902 1.00 0.00 C ATOM 323 CG LEU A 23 -0.183 -0.480 -1.317 1.00 0.00 C ATOM 324 CD1 LEU A 23 0.266 -1.320 -0.127 1.00 0.00 C ATOM 325 CD2 LEU A 23 -0.941 -1.394 -2.275 1.00 0.00 C ATOM 0 H LEU A 23 -1.919 2.933 -0.609 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.382 1.234 1.074 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.979 0.324 -0.450 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.357 1.256 -1.797 1.00 0.00 H new ATOM 0 HG LEU A 23 0.697 -0.052 -1.797 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.885 -2.146 -0.477 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.842 -0.700 0.559 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.608 -1.716 0.389 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.304 -2.231 -2.560 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.838 -1.772 -1.784 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.223 -0.833 -3.166 1.00 0.00 H new ATOM 337 N ARG A 24 1.355 2.709 -1.342 1.00 0.00 N ATOM 338 CA ARG A 24 2.734 3.037 -1.744 1.00 0.00 C ATOM 339 C ARG A 24 3.473 3.788 -0.641 1.00 0.00 C ATOM 340 O ARG A 24 4.562 3.381 -0.245 1.00 0.00 O ATOM 341 CB ARG A 24 2.722 3.864 -3.037 1.00 0.00 C ATOM 342 CG ARG A 24 2.505 2.994 -4.282 1.00 0.00 C ATOM 343 CD ARG A 24 2.201 3.885 -5.492 1.00 0.00 C ATOM 344 NE ARG A 24 1.988 3.090 -6.719 1.00 0.00 N ATOM 345 CZ ARG A 24 2.908 2.640 -7.555 1.00 0.00 C ATOM 346 NH1 ARG A 24 4.182 2.852 -7.374 1.00 0.00 N ATOM 347 NH2 ARG A 24 2.562 1.956 -8.607 1.00 0.00 N ATOM 0 H ARG A 24 0.641 3.091 -1.962 1.00 0.00 H new ATOM 0 HA ARG A 24 3.265 2.102 -1.922 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.933 4.614 -2.979 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.666 4.401 -3.131 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.393 2.393 -4.476 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.681 2.301 -4.113 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.313 4.484 -5.288 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.026 4.580 -5.648 1.00 0.00 H new ATOM 0 HE ARG A 24 1.020 2.862 -6.947 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.501 3.383 -6.563 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.860 2.487 -8.043 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.577 1.765 -8.790 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.276 1.611 -9.249 1.00 0.00 H new ATOM 361 N SER A 25 2.844 4.832 -0.099 1.00 0.00 N ATOM 362 CA SER A 25 3.388 5.639 0.999 1.00 0.00 C ATOM 363 C SER A 25 3.654 4.805 2.260 1.00 0.00 C ATOM 364 O SER A 25 4.720 4.933 2.861 1.00 0.00 O ATOM 365 CB SER A 25 2.423 6.792 1.298 1.00 0.00 C ATOM 366 OG SER A 25 2.979 7.675 2.255 1.00 0.00 O ATOM 0 H SER A 25 1.927 5.147 -0.415 1.00 0.00 H new ATOM 0 HA SER A 25 4.353 6.037 0.686 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.202 7.336 0.379 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.478 6.395 1.668 1.00 0.00 H new ATOM 0 HG SER A 25 2.349 8.405 2.431 1.00 0.00 H new ATOM 372 N HIS A 26 2.759 3.868 2.608 1.00 0.00 N ATOM 373 CA HIS A 26 2.963 2.927 3.721 1.00 0.00 C ATOM 374 C HIS A 26 4.274 2.142 3.569 1.00 0.00 C ATOM 375 O HIS A 26 5.057 2.060 4.517 1.00 0.00 O ATOM 376 CB HIS A 26 1.766 1.965 3.838 1.00 0.00 C ATOM 377 CG HIS A 26 2.079 0.658 4.534 1.00 0.00 C ATOM 378 ND1 HIS A 26 2.087 0.444 5.892 1.00 0.00 N ATOM 379 CD2 HIS A 26 2.419 -0.529 3.938 1.00 0.00 C ATOM 380 CE1 HIS A 26 2.380 -0.845 6.115 1.00 0.00 C ATOM 381 NE2 HIS A 26 2.609 -1.496 4.947 1.00 0.00 N ATOM 0 H HIS A 26 1.870 3.741 2.124 1.00 0.00 H new ATOM 0 HA HIS A 26 3.036 3.511 4.638 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.964 2.467 4.378 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.390 1.749 2.838 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.902 1.146 6.608 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.524 -0.695 2.876 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.427 -1.303 7.092 1.00 0.00 H new ATOM 389 N ILE A 27 4.541 1.599 2.375 1.00 0.00 N ATOM 390 CA ILE A 27 5.743 0.792 2.132 1.00 0.00 C ATOM 391 C ILE A 27 7.006 1.632 2.355 1.00 0.00 C ATOM 392 O ILE A 27 7.962 1.143 2.959 1.00 0.00 O ATOM 393 CB ILE A 27 5.709 0.121 0.735 1.00 0.00 C ATOM 394 CG1 ILE A 27 4.470 -0.786 0.555 1.00 0.00 C ATOM 395 CG2 ILE A 27 6.977 -0.724 0.527 1.00 0.00 C ATOM 396 CD1 ILE A 27 4.241 -1.260 -0.887 1.00 0.00 C ATOM 0 H ILE A 27 3.938 1.705 1.559 1.00 0.00 H new ATOM 0 HA ILE A 27 5.764 -0.023 2.856 1.00 0.00 H new ATOM 0 HB ILE A 27 5.658 0.921 -0.004 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.576 -1.658 1.200 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.586 -0.245 0.893 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.945 -1.192 -0.457 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.856 -0.084 0.596 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.030 -1.496 1.294 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.353 -1.891 -0.926 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.101 -0.396 -1.536 1.00 0.00 H new ATOM 0 HD13 ILE A 27 5.106 -1.831 -1.224 1.00 0.00 H new ATOM 408 N ARG A 28 7.017 2.908 1.956 1.00 0.00 N ATOM 409 CA ARG A 28 8.183 3.782 2.186 1.00 0.00 C ATOM 410 C ARG A 28 8.338 4.172 3.658 1.00 0.00 C ATOM 411 O ARG A 28 9.456 4.224 4.164 1.00 0.00 O ATOM 412 CB ARG A 28 8.121 5.050 1.324 1.00 0.00 C ATOM 413 CG ARG A 28 7.676 4.881 -0.139 1.00 0.00 C ATOM 414 CD ARG A 28 8.344 3.745 -0.923 1.00 0.00 C ATOM 415 NE ARG A 28 9.780 3.991 -1.161 1.00 0.00 N ATOM 416 CZ ARG A 28 10.344 4.375 -2.291 1.00 0.00 C ATOM 417 NH1 ARG A 28 9.684 4.687 -3.364 1.00 0.00 N ATOM 418 NH2 ARG A 28 11.631 4.429 -2.397 1.00 0.00 N ATOM 0 H ARG A 28 6.240 3.361 1.475 1.00 0.00 H new ATOM 0 HA ARG A 28 9.056 3.198 1.894 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.442 5.753 1.805 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.109 5.509 1.326 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.598 4.719 -0.153 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.864 5.817 -0.665 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.225 2.810 -0.375 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.836 3.621 -1.880 1.00 0.00 H new ATOM 0 HE ARG A 28 10.404 3.849 -0.367 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.665 4.643 -3.367 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.184 4.976 -4.204 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.219 4.174 -1.604 1.00 0.00 H new ATOM 0 HH22 ARG A 28 12.058 4.727 -3.274 1.00 0.00 H new ATOM 432 N GLU A 29 7.224 4.420 4.347 1.00 0.00 N ATOM 433 CA GLU A 29 7.208 4.870 5.743 1.00 0.00 C ATOM 434 C GLU A 29 7.641 3.781 6.740 1.00 0.00 C ATOM 435 O GLU A 29 8.336 4.107 7.705 1.00 0.00 O ATOM 436 CB GLU A 29 5.807 5.391 6.112 1.00 0.00 C ATOM 437 CG GLU A 29 5.491 6.773 5.519 1.00 0.00 C ATOM 438 CD GLU A 29 6.274 7.896 6.230 1.00 0.00 C ATOM 439 OE1 GLU A 29 5.809 8.390 7.285 1.00 0.00 O ATOM 440 OE2 GLU A 29 7.356 8.298 5.737 1.00 0.00 O ATOM 0 H GLU A 29 6.292 4.313 3.947 1.00 0.00 H new ATOM 0 HA GLU A 29 7.941 5.673 5.819 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.060 4.677 5.766 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.721 5.442 7.197 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.735 6.777 4.457 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.422 6.968 5.601 1.00 0.00 H new ATOM 447 N VAL A 30 7.265 2.509 6.523 1.00 0.00 N ATOM 448 CA VAL A 30 7.532 1.425 7.494 1.00 0.00 C ATOM 449 C VAL A 30 8.414 0.286 6.991 1.00 0.00 C ATOM 450 O VAL A 30 9.133 -0.315 7.791 1.00 0.00 O ATOM 451 CB VAL A 30 6.242 0.851 8.104 1.00 0.00 C ATOM 452 CG1 VAL A 30 5.273 1.948 8.557 1.00 0.00 C ATOM 453 CG2 VAL A 30 5.472 -0.138 7.225 1.00 0.00 C ATOM 0 H VAL A 30 6.774 2.202 5.683 1.00 0.00 H new ATOM 0 HA VAL A 30 8.110 1.932 8.266 1.00 0.00 H new ATOM 0 HB VAL A 30 6.618 0.290 8.959 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.378 1.491 8.980 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.755 2.570 9.312 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.996 2.564 7.702 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.582 -0.478 7.754 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.178 0.353 6.297 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.108 -0.994 6.997 1.00 0.00 H new ATOM 463 N HIS A 31 8.389 -0.016 5.689 1.00 0.00 N ATOM 464 CA HIS A 31 9.224 -1.081 5.103 1.00 0.00 C ATOM 465 C HIS A 31 10.497 -0.526 4.436 1.00 0.00 C ATOM 466 O HIS A 31 11.430 -1.280 4.148 1.00 0.00 O ATOM 467 CB HIS A 31 8.398 -1.947 4.143 1.00 0.00 C ATOM 468 CG HIS A 31 7.153 -2.567 4.739 1.00 0.00 C ATOM 469 ND1 HIS A 31 7.091 -3.405 5.829 1.00 0.00 N ATOM 470 CD2 HIS A 31 5.890 -2.512 4.215 1.00 0.00 C ATOM 471 CE1 HIS A 31 5.827 -3.834 5.967 1.00 0.00 C ATOM 472 NE2 HIS A 31 5.034 -3.303 5.005 1.00 0.00 N ATOM 0 H HIS A 31 7.796 0.464 5.012 1.00 0.00 H new ATOM 0 HA HIS A 31 9.567 -1.719 5.918 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.106 -1.336 3.289 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.034 -2.745 3.761 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.598 -1.953 3.338 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.488 -4.510 6.739 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.032 -3.446 4.880 1.00 0.00 H new ATOM 480 N GLY A 32 10.552 0.794 4.220 1.00 0.00 N ATOM 481 CA GLY A 32 11.723 1.527 3.728 1.00 0.00 C ATOM 482 C GLY A 32 12.273 1.065 2.373 1.00 0.00 C ATOM 483 O GLY A 32 13.491 0.981 2.202 1.00 0.00 O ATOM 0 H GLY A 32 9.752 1.403 4.390 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.463 2.583 3.653 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.518 1.446 4.469 1.00 0.00 H new