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 124:sc= 2.3 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= -0.192 K(o=3,f=-2.3) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -0.363 K(o=3,f=-2.5) 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 180:sc= 0.151 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 -6.713 -1.514 -1.547 1.00 0.00 N ATOM 69 CA TYR A 8 -5.441 -2.093 -2.009 1.00 0.00 C ATOM 70 C TYR A 8 -4.637 -2.659 -0.826 1.00 0.00 C ATOM 71 O TYR A 8 -4.751 -2.146 0.286 1.00 0.00 O ATOM 72 CB TYR A 8 -4.639 -1.012 -2.756 1.00 0.00 C ATOM 73 CG TYR A 8 -5.321 -0.439 -3.989 1.00 0.00 C ATOM 74 CD1 TYR A 8 -6.333 0.535 -3.854 1.00 0.00 C ATOM 75 CD2 TYR A 8 -4.954 -0.889 -5.272 1.00 0.00 C ATOM 76 CE1 TYR A 8 -6.999 1.030 -4.990 1.00 0.00 C ATOM 77 CE2 TYR A 8 -5.606 -0.383 -6.415 1.00 0.00 C ATOM 78 CZ TYR A 8 -6.642 0.566 -6.275 1.00 0.00 C ATOM 79 OH TYR A 8 -7.299 1.013 -7.379 1.00 0.00 O ATOM 0 HA TYR A 8 -5.645 -2.920 -2.689 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.427 -0.196 -2.065 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.679 -1.434 -3.054 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.598 0.902 -2.873 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.170 -1.624 -5.381 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.783 1.765 -4.879 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.313 -0.721 -7.398 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.922 0.590 -8.178 1.00 0.00 H new ATOM 89 N VAL A 9 -3.828 -3.706 -1.030 1.00 0.00 N ATOM 90 CA VAL A 9 -3.159 -4.447 0.062 1.00 0.00 C ATOM 91 C VAL A 9 -1.634 -4.500 -0.106 1.00 0.00 C ATOM 92 O VAL A 9 -1.130 -4.709 -1.213 1.00 0.00 O ATOM 93 CB VAL A 9 -3.741 -5.870 0.218 1.00 0.00 C ATOM 94 CG1 VAL A 9 -3.224 -6.546 1.492 1.00 0.00 C ATOM 95 CG2 VAL A 9 -5.273 -5.879 0.317 1.00 0.00 C ATOM 0 H VAL A 9 -3.614 -4.069 -1.959 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.361 -3.890 0.977 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.421 -6.403 -0.677 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.652 -7.545 1.573 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.137 -6.619 1.450 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.515 -5.956 2.361 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.625 -6.905 0.425 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.585 -5.295 1.183 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.699 -5.443 -0.587 1.00 0.00 H new ATOM 105 N CYS A 10 -0.910 -4.357 1.008 1.00 0.00 N ATOM 106 CA CYS A 10 0.539 -4.529 1.118 1.00 0.00 C ATOM 107 C CYS A 10 0.979 -5.936 0.682 1.00 0.00 C ATOM 108 O CYS A 10 0.385 -6.938 1.075 1.00 0.00 O ATOM 109 CB CYS A 10 0.923 -4.207 2.566 1.00 0.00 C ATOM 110 SG CYS A 10 2.729 -4.125 2.779 1.00 0.00 S ATOM 0 H CYS A 10 -1.340 -4.106 1.898 1.00 0.00 H new ATOM 0 HA CYS A 10 1.062 -3.852 0.442 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.478 -3.256 2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.512 -4.968 3.230 1.00 0.00 H new ATOM 0 HG CYS A 10 3.055 -2.969 3.277 1.00 0.00 H new ATOM 115 N ALA A 11 2.047 -6.018 -0.109 1.00 0.00 N ATOM 116 CA ALA A 11 2.656 -7.281 -0.527 1.00 0.00 C ATOM 117 C ALA A 11 3.624 -7.858 0.533 1.00 0.00 C ATOM 118 O ALA A 11 4.137 -8.966 0.359 1.00 0.00 O ATOM 119 CB ALA A 11 3.334 -7.061 -1.886 1.00 0.00 C ATOM 0 H ALA A 11 2.522 -5.197 -0.484 1.00 0.00 H new ATOM 0 HA ALA A 11 1.878 -8.038 -0.629 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.795 -7.991 -2.217 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.590 -6.745 -2.617 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.099 -6.291 -1.790 1.00 0.00 H new ATOM 125 N LEU A 12 3.887 -7.110 1.615 1.00 0.00 N ATOM 126 CA LEU A 12 4.912 -7.417 2.616 1.00 0.00 C ATOM 127 C LEU A 12 4.292 -7.817 3.968 1.00 0.00 C ATOM 128 O LEU A 12 4.587 -8.898 4.483 1.00 0.00 O ATOM 129 CB LEU A 12 5.869 -6.219 2.776 1.00 0.00 C ATOM 130 CG LEU A 12 6.596 -5.726 1.506 1.00 0.00 C ATOM 131 CD1 LEU A 12 5.786 -4.752 0.637 1.00 0.00 C ATOM 132 CD2 LEU A 12 7.821 -4.938 1.956 1.00 0.00 C ATOM 0 H LEU A 12 3.376 -6.251 1.821 1.00 0.00 H new ATOM 0 HA LEU A 12 5.481 -8.277 2.263 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.301 -5.384 3.186 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.624 -6.485 3.516 1.00 0.00 H new ATOM 0 HG LEU A 12 6.805 -6.617 0.914 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.377 -4.461 -0.231 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.868 -5.238 0.305 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.537 -3.865 1.220 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.360 -4.573 1.082 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.505 -4.092 2.567 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.474 -5.584 2.542 1.00 0.00 H new ATOM 144 N CYS A 13 3.417 -6.959 4.511 1.00 0.00 N ATOM 145 CA CYS A 13 2.690 -7.174 5.782 1.00 0.00 C ATOM 146 C CYS A 13 1.181 -7.504 5.637 1.00 0.00 C ATOM 147 O CYS A 13 0.499 -7.753 6.636 1.00 0.00 O ATOM 148 CB CYS A 13 2.976 -6.038 6.775 1.00 0.00 C ATOM 149 SG CYS A 13 2.234 -4.457 6.285 1.00 0.00 S ATOM 0 H CYS A 13 3.185 -6.069 4.070 1.00 0.00 H new ATOM 0 HA CYS A 13 3.095 -8.095 6.201 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.599 -6.320 7.758 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.054 -5.911 6.872 1.00 0.00 H new ATOM 0 HG CYS A 13 2.313 -4.322 4.994 1.00 0.00 H new ATOM 154 N LEU A 14 0.666 -7.561 4.400 1.00 0.00 N ATOM 155 CA LEU A 14 -0.715 -7.945 4.048 1.00 0.00 C ATOM 156 C LEU A 14 -1.829 -7.048 4.644 1.00 0.00 C ATOM 157 O LEU A 14 -2.985 -7.463 4.766 1.00 0.00 O ATOM 158 CB LEU A 14 -0.937 -9.460 4.252 1.00 0.00 C ATOM 159 CG LEU A 14 0.161 -10.392 3.695 1.00 0.00 C ATOM 160 CD1 LEU A 14 -0.270 -11.848 3.871 1.00 0.00 C ATOM 161 CD2 LEU A 14 0.468 -10.161 2.212 1.00 0.00 C ATOM 0 H LEU A 14 1.224 -7.331 3.578 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.818 -7.745 2.981 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.038 -9.650 5.320 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.885 -9.733 3.788 1.00 0.00 H new ATOM 0 HG LEU A 14 1.067 -10.166 4.257 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.504 -12.507 3.478 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.421 -12.057 4.930 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.201 -12.020 3.331 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.248 -10.851 1.890 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.433 -10.332 1.623 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.807 -9.136 2.066 1.00 0.00 H new ATOM 173 N LYS A 15 -1.491 -5.799 4.991 1.00 0.00 N ATOM 174 CA LYS A 15 -2.403 -4.744 5.477 1.00 0.00 C ATOM 175 C LYS A 15 -3.151 -4.042 4.337 1.00 0.00 C ATOM 176 O LYS A 15 -2.548 -3.759 3.300 1.00 0.00 O ATOM 177 CB LYS A 15 -1.551 -3.732 6.247 1.00 0.00 C ATOM 178 CG LYS A 15 -2.377 -2.635 6.938 1.00 0.00 C ATOM 179 CD LYS A 15 -1.499 -1.818 7.896 1.00 0.00 C ATOM 180 CE LYS A 15 -2.208 -0.556 8.407 1.00 0.00 C ATOM 181 NZ LYS A 15 -3.362 -0.866 9.294 1.00 0.00 N ATOM 0 H LYS A 15 -0.525 -5.476 4.939 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.167 -5.194 6.111 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.963 -4.260 6.998 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.845 -3.266 5.560 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.816 -1.977 6.188 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.202 -3.086 7.489 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.215 -2.441 8.744 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.578 -1.533 7.387 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.493 0.063 8.950 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.556 0.030 7.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.804 0.020 9.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.059 -1.433 8.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.030 -1.402 10.121 1.00 0.00 H new ATOM 195 N LYS A 16 -4.434 -3.717 4.534 1.00 0.00 N ATOM 196 CA LYS A 16 -5.303 -3.059 3.536 1.00 0.00 C ATOM 197 C LYS A 16 -5.398 -1.536 3.717 1.00 0.00 C ATOM 198 O LYS A 16 -5.339 -1.027 4.838 1.00 0.00 O ATOM 199 CB LYS A 16 -6.675 -3.755 3.524 1.00 0.00 C ATOM 200 CG LYS A 16 -7.529 -3.386 2.297 1.00 0.00 C ATOM 201 CD LYS A 16 -8.688 -4.376 2.137 1.00 0.00 C ATOM 202 CE LYS A 16 -9.416 -4.159 0.806 1.00 0.00 C ATOM 203 NZ LYS A 16 -10.448 -5.205 0.575 1.00 0.00 N ATOM 0 H LYS A 16 -4.915 -3.907 5.413 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.846 -3.176 2.554 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.528 -4.835 3.545 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.218 -3.489 4.431 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.919 -2.374 2.408 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.910 -3.392 1.400 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.308 -5.397 2.186 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.389 -4.257 2.963 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.886 -3.175 0.803 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.695 -4.171 -0.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.922 -5.030 -0.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.995 -6.141 0.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.149 -5.177 1.343 1.00 0.00 H new ATOM 217 N PHE A 17 -5.571 -0.829 2.599 1.00 0.00 N ATOM 218 CA PHE A 17 -5.557 0.632 2.459 1.00 0.00 C ATOM 219 C PHE A 17 -6.656 1.130 1.510 1.00 0.00 C ATOM 220 O PHE A 17 -7.063 0.428 0.582 1.00 0.00 O ATOM 221 CB PHE A 17 -4.179 1.081 1.941 1.00 0.00 C ATOM 222 CG PHE A 17 -3.064 0.819 2.929 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.849 1.723 3.986 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.298 -0.360 2.842 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.887 1.439 4.969 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.335 -0.640 3.824 1.00 0.00 C ATOM 227 CZ PHE A 17 -1.143 0.251 4.893 1.00 0.00 C ATOM 0 H PHE A 17 -5.736 -1.292 1.705 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.751 1.065 3.440 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.960 0.561 1.008 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.212 2.146 1.712 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -3.424 2.636 4.041 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.451 -1.046 2.022 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.720 2.132 5.780 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.742 -1.540 3.758 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.419 0.021 5.661 1.00 0.00 H new ATOM 237 N VAL A 18 -7.106 2.372 1.714 1.00 0.00 N ATOM 238 CA VAL A 18 -8.197 3.002 0.942 1.00 0.00 C ATOM 239 C VAL A 18 -7.815 3.333 -0.512 1.00 0.00 C ATOM 240 O VAL A 18 -8.693 3.418 -1.373 1.00 0.00 O ATOM 241 CB VAL A 18 -8.716 4.241 1.707 1.00 0.00 C ATOM 242 CG1 VAL A 18 -7.700 5.391 1.762 1.00 0.00 C ATOM 243 CG2 VAL A 18 -10.041 4.775 1.153 1.00 0.00 C ATOM 0 H VAL A 18 -6.719 2.984 2.432 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.002 2.272 0.852 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.880 3.875 2.721 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.128 6.229 2.313 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.794 5.052 2.264 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.456 5.710 0.749 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.353 5.644 1.732 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.910 5.061 0.110 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.804 3.999 1.223 1.00 0.00 H new ATOM 253 N SER A 19 -6.521 3.496 -0.812 1.00 0.00 N ATOM 254 CA SER A 19 -6.021 3.859 -2.147 1.00 0.00 C ATOM 255 C SER A 19 -4.655 3.238 -2.464 1.00 0.00 C ATOM 256 O SER A 19 -3.907 2.836 -1.567 1.00 0.00 O ATOM 257 CB SER A 19 -5.994 5.390 -2.302 1.00 0.00 C ATOM 258 OG SER A 19 -4.692 5.938 -2.176 1.00 0.00 O ATOM 0 H SER A 19 -5.778 3.378 -0.123 1.00 0.00 H new ATOM 0 HA SER A 19 -6.713 3.441 -2.878 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.402 5.658 -3.277 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.644 5.837 -1.550 1.00 0.00 H new ATOM 0 HG SER A 19 -4.735 6.911 -2.284 1.00 0.00 H new ATOM 264 N SER A 20 -4.304 3.207 -3.752 1.00 0.00 N ATOM 265 CA SER A 20 -2.981 2.790 -4.230 1.00 0.00 C ATOM 266 C SER A 20 -1.865 3.734 -3.764 1.00 0.00 C ATOM 267 O SER A 20 -0.772 3.267 -3.457 1.00 0.00 O ATOM 268 CB SER A 20 -2.992 2.686 -5.759 1.00 0.00 C ATOM 269 OG SER A 20 -3.378 3.922 -6.343 1.00 0.00 O ATOM 0 H SER A 20 -4.939 3.475 -4.504 1.00 0.00 H new ATOM 0 HA SER A 20 -2.768 1.813 -3.797 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.002 2.403 -6.116 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.680 1.900 -6.070 1.00 0.00 H new ATOM 0 HG SER A 20 -3.378 3.837 -7.319 1.00 0.00 H new ATOM 275 N ILE A 21 -2.132 5.038 -3.615 1.00 0.00 N ATOM 276 CA ILE A 21 -1.189 6.010 -3.035 1.00 0.00 C ATOM 277 C ILE A 21 -0.948 5.713 -1.552 1.00 0.00 C ATOM 278 O ILE A 21 0.204 5.669 -1.112 1.00 0.00 O ATOM 279 CB ILE A 21 -1.697 7.457 -3.250 1.00 0.00 C ATOM 280 CG1 ILE A 21 -1.686 7.871 -4.740 1.00 0.00 C ATOM 281 CG2 ILE A 21 -0.928 8.477 -2.388 1.00 0.00 C ATOM 282 CD1 ILE A 21 -0.300 7.980 -5.394 1.00 0.00 C ATOM 0 H ILE A 21 -3.019 5.455 -3.897 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.233 5.915 -3.549 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.736 7.463 -2.920 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.276 7.148 -5.303 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.188 8.834 -4.834 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.319 9.478 -2.573 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.051 8.228 -1.334 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.130 8.448 -2.647 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.412 8.276 -6.437 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.293 8.727 -4.867 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.203 7.015 -5.343 1.00 0.00 H new ATOM 294 N ARG A 22 -2.014 5.456 -0.782 1.00 0.00 N ATOM 295 CA ARG A 22 -1.907 5.136 0.653 1.00 0.00 C ATOM 296 C ARG A 22 -1.126 3.836 0.885 1.00 0.00 C ATOM 297 O ARG A 22 -0.340 3.763 1.829 1.00 0.00 O ATOM 298 CB ARG A 22 -3.303 5.107 1.304 1.00 0.00 C ATOM 299 CG ARG A 22 -3.819 6.500 1.716 1.00 0.00 C ATOM 300 CD ARG A 22 -4.253 7.417 0.568 1.00 0.00 C ATOM 301 NE ARG A 22 -4.719 8.728 1.065 1.00 0.00 N ATOM 302 CZ ARG A 22 -3.985 9.787 1.360 1.00 0.00 C ATOM 303 NH1 ARG A 22 -2.685 9.787 1.266 1.00 0.00 N ATOM 304 NH2 ARG A 22 -4.553 10.886 1.766 1.00 0.00 N ATOM 0 H ARG A 22 -2.972 5.463 -1.132 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.335 5.926 1.140 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.011 4.658 0.607 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.271 4.465 2.184 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.665 6.368 2.390 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.036 7.004 2.282 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.418 7.563 -0.117 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.051 6.938 0.001 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.726 8.828 1.196 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.196 8.948 0.955 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.156 10.626 1.504 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.568 10.932 1.857 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.983 11.701 1.993 1.00 0.00 H new ATOM 318 N LEU A 23 -1.251 2.864 -0.023 1.00 0.00 N ATOM 319 CA LEU A 23 -0.417 1.662 -0.064 1.00 0.00 C ATOM 320 C LEU A 23 1.045 1.991 -0.427 1.00 0.00 C ATOM 321 O LEU A 23 1.955 1.629 0.316 1.00 0.00 O ATOM 322 CB LEU A 23 -1.070 0.659 -1.036 1.00 0.00 C ATOM 323 CG LEU A 23 -0.153 -0.497 -1.473 1.00 0.00 C ATOM 324 CD1 LEU A 23 0.371 -1.311 -0.295 1.00 0.00 C ATOM 325 CD2 LEU A 23 -0.907 -1.445 -2.400 1.00 0.00 C ATOM 0 H LEU A 23 -1.950 2.892 -0.765 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.364 1.208 0.926 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.959 0.242 -0.564 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.403 1.197 -1.924 1.00 0.00 H new ATOM 0 HG LEU A 23 0.694 -0.038 -1.982 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.012 -2.112 -0.663 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.944 -0.663 0.368 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.468 -1.740 0.253 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.248 -2.259 -2.703 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.772 -1.854 -1.877 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.241 -0.901 -3.284 1.00 0.00 H new ATOM 337 N ARG A 24 1.294 2.694 -1.541 1.00 0.00 N ATOM 338 CA ARG A 24 2.655 2.999 -2.029 1.00 0.00 C ATOM 339 C ARG A 24 3.500 3.698 -0.974 1.00 0.00 C ATOM 340 O ARG A 24 4.642 3.301 -0.749 1.00 0.00 O ATOM 341 CB ARG A 24 2.571 3.906 -3.264 1.00 0.00 C ATOM 342 CG ARG A 24 2.195 3.134 -4.537 1.00 0.00 C ATOM 343 CD ARG A 24 1.630 4.075 -5.606 1.00 0.00 C ATOM 344 NE ARG A 24 2.651 4.997 -6.145 1.00 0.00 N ATOM 345 CZ ARG A 24 2.505 5.820 -7.171 1.00 0.00 C ATOM 346 NH1 ARG A 24 1.394 5.899 -7.846 1.00 0.00 N ATOM 347 NH2 ARG A 24 3.488 6.589 -7.542 1.00 0.00 N ATOM 0 H ARG A 24 0.556 3.071 -2.135 1.00 0.00 H new ATOM 0 HA ARG A 24 3.129 2.049 -2.275 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.833 4.688 -3.086 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.531 4.401 -3.413 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.074 2.621 -4.928 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.458 2.367 -4.297 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.212 3.484 -6.421 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.811 4.654 -5.179 1.00 0.00 H new ATOM 0 HE ARG A 24 3.559 4.999 -5.680 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.599 5.314 -7.589 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.319 6.546 -8.631 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.376 6.559 -7.041 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.370 7.221 -8.334 1.00 0.00 H new ATOM 361 N SER A 25 2.928 4.709 -0.330 1.00 0.00 N ATOM 362 CA SER A 25 3.583 5.501 0.717 1.00 0.00 C ATOM 363 C SER A 25 3.764 4.736 2.037 1.00 0.00 C ATOM 364 O SER A 25 4.813 4.886 2.666 1.00 0.00 O ATOM 365 CB SER A 25 2.780 6.784 0.940 1.00 0.00 C ATOM 366 OG SER A 25 2.903 7.650 -0.178 1.00 0.00 O ATOM 0 H SER A 25 1.973 5.012 -0.522 1.00 0.00 H new ATOM 0 HA SER A 25 4.590 5.736 0.373 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.731 6.539 1.104 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.133 7.289 1.839 1.00 0.00 H new ATOM 0 HG SER A 25 2.382 8.465 -0.020 1.00 0.00 H new ATOM 372 N HIS A 26 2.832 3.848 2.421 1.00 0.00 N ATOM 373 CA HIS A 26 2.983 2.971 3.597 1.00 0.00 C ATOM 374 C HIS A 26 4.298 2.181 3.551 1.00 0.00 C ATOM 375 O HIS A 26 5.031 2.128 4.542 1.00 0.00 O ATOM 376 CB HIS A 26 1.789 1.998 3.697 1.00 0.00 C ATOM 377 CG HIS A 26 2.090 0.705 4.426 1.00 0.00 C ATOM 378 ND1 HIS A 26 2.112 0.526 5.788 1.00 0.00 N ATOM 379 CD2 HIS A 26 2.421 -0.499 3.858 1.00 0.00 C ATOM 380 CE1 HIS A 26 2.404 -0.757 6.043 1.00 0.00 C ATOM 381 NE2 HIS A 26 2.620 -1.440 4.891 1.00 0.00 N ATOM 0 H HIS A 26 1.951 3.717 1.925 1.00 0.00 H new ATOM 0 HA HIS A 26 3.005 3.609 4.481 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.967 2.503 4.204 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.445 1.761 2.690 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.936 1.248 6.487 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.514 -0.694 2.800 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.460 -1.189 7.031 1.00 0.00 H new ATOM 389 N ILE A 27 4.624 1.604 2.388 1.00 0.00 N ATOM 390 CA ILE A 27 5.826 0.777 2.221 1.00 0.00 C ATOM 391 C ILE A 27 7.085 1.596 2.529 1.00 0.00 C ATOM 392 O ILE A 27 8.011 1.094 3.161 1.00 0.00 O ATOM 393 CB ILE A 27 5.881 0.155 0.805 1.00 0.00 C ATOM 394 CG1 ILE A 27 4.607 -0.643 0.449 1.00 0.00 C ATOM 395 CG2 ILE A 27 7.097 -0.774 0.673 1.00 0.00 C ATOM 396 CD1 ILE A 27 4.526 -0.986 -1.042 1.00 0.00 C ATOM 0 H ILE A 27 4.065 1.696 1.540 1.00 0.00 H new ATOM 0 HA ILE A 27 5.781 -0.047 2.933 1.00 0.00 H new ATOM 0 HB ILE A 27 5.961 0.991 0.110 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.584 -1.564 1.032 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.728 -0.064 0.733 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.120 -1.203 -0.329 1.00 0.00 H new ATOM 0 HG22 ILE A 27 8.010 -0.205 0.845 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.025 -1.575 1.409 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.612 -1.547 -1.237 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.520 -0.066 -1.627 1.00 0.00 H new ATOM 0 HD13 ILE A 27 5.389 -1.589 -1.324 1.00 0.00 H new ATOM 408 N ARG A 28 7.116 2.875 2.151 1.00 0.00 N ATOM 409 CA ARG A 28 8.282 3.749 2.363 1.00 0.00 C ATOM 410 C ARG A 28 8.408 4.188 3.823 1.00 0.00 C ATOM 411 O ARG A 28 9.519 4.301 4.338 1.00 0.00 O ATOM 412 CB ARG A 28 8.220 4.980 1.445 1.00 0.00 C ATOM 413 CG ARG A 28 7.608 4.750 0.053 1.00 0.00 C ATOM 414 CD ARG A 28 8.251 3.610 -0.747 1.00 0.00 C ATOM 415 NE ARG A 28 7.344 3.103 -1.791 1.00 0.00 N ATOM 416 CZ ARG A 28 7.678 2.344 -2.818 1.00 0.00 C ATOM 417 NH1 ARG A 28 8.905 1.964 -3.031 1.00 0.00 N ATOM 418 NH2 ARG A 28 6.769 1.939 -3.657 1.00 0.00 N ATOM 0 H ARG A 28 6.335 3.339 1.688 1.00 0.00 H new ATOM 0 HA ARG A 28 9.167 3.165 2.111 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.645 5.757 1.949 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.232 5.365 1.317 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.545 4.541 0.168 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.691 5.672 -0.523 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.175 3.963 -1.206 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.520 2.798 -0.072 1.00 0.00 H new ATOM 0 HE ARG A 28 6.361 3.364 -1.713 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.646 2.253 -2.393 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.125 1.377 -3.836 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.794 2.208 -3.522 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.031 1.353 -4.449 1.00 0.00 H new ATOM 432 N GLU A 29 7.275 4.401 4.492 1.00 0.00 N ATOM 433 CA GLU A 29 7.217 4.811 5.900 1.00 0.00 C ATOM 434 C GLU A 29 7.693 3.713 6.862 1.00 0.00 C ATOM 435 O GLU A 29 8.376 4.031 7.840 1.00 0.00 O ATOM 436 CB GLU A 29 5.787 5.241 6.268 1.00 0.00 C ATOM 437 CG GLU A 29 5.416 6.600 5.666 1.00 0.00 C ATOM 438 CD GLU A 29 3.985 7.012 6.061 1.00 0.00 C ATOM 439 OE1 GLU A 29 3.804 7.622 7.144 1.00 0.00 O ATOM 440 OE2 GLU A 29 3.031 6.743 5.291 1.00 0.00 O ATOM 0 H GLU A 29 6.355 4.292 4.066 1.00 0.00 H new ATOM 0 HA GLU A 29 7.900 5.653 6.010 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.082 4.487 5.919 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.692 5.288 7.353 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.122 7.357 6.007 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.497 6.554 4.580 1.00 0.00 H new ATOM 447 N VAL A 30 7.355 2.437 6.606 1.00 0.00 N ATOM 448 CA VAL A 30 7.585 1.346 7.578 1.00 0.00 C ATOM 449 C VAL A 30 8.438 0.178 7.082 1.00 0.00 C ATOM 450 O VAL A 30 9.102 -0.469 7.894 1.00 0.00 O ATOM 451 CB VAL A 30 6.268 0.817 8.168 1.00 0.00 C ATOM 452 CG1 VAL A 30 5.339 1.952 8.617 1.00 0.00 C ATOM 453 CG2 VAL A 30 5.469 -0.115 7.254 1.00 0.00 C ATOM 0 H VAL A 30 6.921 2.133 5.734 1.00 0.00 H new ATOM 0 HA VAL A 30 8.177 1.828 8.356 1.00 0.00 H new ATOM 0 HB VAL A 30 6.604 0.228 9.021 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.421 1.530 9.027 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.837 2.549 9.381 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.098 2.584 7.763 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.559 -0.432 7.763 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.207 0.412 6.337 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.072 -0.990 7.010 1.00 0.00 H new ATOM 463 N HIS A 31 8.452 -0.092 5.774 1.00 0.00 N ATOM 464 CA HIS A 31 9.295 -1.143 5.174 1.00 0.00 C ATOM 465 C HIS A 31 10.561 -0.564 4.507 1.00 0.00 C ATOM 466 O HIS A 31 11.491 -1.304 4.181 1.00 0.00 O ATOM 467 CB HIS A 31 8.473 -2.006 4.202 1.00 0.00 C ATOM 468 CG HIS A 31 7.198 -2.589 4.773 1.00 0.00 C ATOM 469 ND1 HIS A 31 7.083 -3.364 5.903 1.00 0.00 N ATOM 470 CD2 HIS A 31 5.955 -2.539 4.202 1.00 0.00 C ATOM 471 CE1 HIS A 31 5.804 -3.758 6.021 1.00 0.00 C ATOM 472 NE2 HIS A 31 5.055 -3.266 5.005 1.00 0.00 N ATOM 0 H HIS A 31 7.880 0.410 5.095 1.00 0.00 H new ATOM 0 HA HIS A 31 9.645 -1.788 5.980 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.218 -1.401 3.332 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.101 -2.824 3.849 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.705 -2.026 3.285 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.425 -4.382 6.817 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.054 -3.394 4.854 1.00 0.00 H new ATOM 480 N GLY A 32 10.613 0.762 4.333 1.00 0.00 N ATOM 481 CA GLY A 32 11.776 1.518 3.854 1.00 0.00 C ATOM 482 C GLY A 32 12.239 1.216 2.421 1.00 0.00 C ATOM 483 O GLY A 32 13.423 1.383 2.120 1.00 0.00 O ATOM 0 H GLY A 32 9.812 1.362 4.530 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.545 2.581 3.922 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.610 1.329 4.530 1.00 0.00 H new