USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 219 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 Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 178:sc= -0.359 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0626 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.324 K(o=-0.32,f=-3.8) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 63 N CYS A 4 -9.235 6.246 -2.769 1.00 0.00 N ATOM 64 CA CYS A 4 -8.401 5.276 -3.485 1.00 0.00 C ATOM 65 C CYS A 4 -9.268 4.167 -4.114 1.00 0.00 C ATOM 66 O CYS A 4 -9.571 3.156 -3.474 1.00 0.00 O ATOM 67 CB CYS A 4 -7.371 4.692 -2.509 1.00 0.00 C ATOM 68 SG CYS A 4 -6.416 5.892 -1.542 1.00 0.00 S ATOM 0 HA CYS A 4 -7.877 5.775 -4.301 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.892 4.030 -1.817 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.673 4.075 -3.075 1.00 0.00 H new ATOM 73 N ALA A 5 -9.687 4.353 -5.366 1.00 0.00 N ATOM 74 CA ALA A 5 -10.501 3.406 -6.145 1.00 0.00 C ATOM 75 C ALA A 5 -9.689 2.183 -6.655 1.00 0.00 C ATOM 76 O ALA A 5 -9.646 1.890 -7.854 1.00 0.00 O ATOM 77 CB ALA A 5 -11.188 4.191 -7.273 1.00 0.00 C ATOM 0 H ALA A 5 -9.462 5.199 -5.890 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.260 2.962 -5.501 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -11.800 3.513 -7.868 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.821 4.967 -6.843 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.432 4.651 -7.909 1.00 0.00 H new ATOM 83 N CYS A 6 -9.016 1.476 -5.742 1.00 0.00 N ATOM 84 CA CYS A 6 -8.160 0.320 -6.024 1.00 0.00 C ATOM 85 C CYS A 6 -8.949 -0.893 -6.584 1.00 0.00 C ATOM 86 O CYS A 6 -10.131 -1.059 -6.256 1.00 0.00 O ATOM 87 CB CYS A 6 -7.425 -0.058 -4.728 1.00 0.00 C ATOM 88 SG CYS A 6 -6.416 1.258 -3.983 1.00 0.00 S ATOM 0 H CYS A 6 -9.054 1.702 -4.748 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.450 0.596 -6.804 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.163 -0.384 -3.995 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.781 -0.913 -4.933 1.00 0.00 H new ATOM 93 N PRO A 7 -8.316 -1.770 -7.392 1.00 0.00 N ATOM 94 CA PRO A 7 -8.978 -2.944 -7.969 1.00 0.00 C ATOM 95 C PRO A 7 -9.258 -4.038 -6.923 1.00 0.00 C ATOM 96 O PRO A 7 -8.516 -4.198 -5.948 1.00 0.00 O ATOM 97 CB PRO A 7 -8.029 -3.437 -9.069 1.00 0.00 C ATOM 98 CG PRO A 7 -6.650 -3.002 -8.577 1.00 0.00 C ATOM 99 CD PRO A 7 -6.939 -1.680 -7.866 1.00 0.00 C ATOM 0 HA PRO A 7 -9.961 -2.688 -8.363 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.087 -4.518 -9.194 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -8.269 -2.992 -10.034 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.213 -3.737 -7.901 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.950 -2.872 -9.402 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.250 -1.525 -7.036 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.815 -0.837 -8.545 1.00 0.00 H new ATOM 107 N LYS A 8 -10.308 -4.837 -7.162 1.00 0.00 N ATOM 108 CA LYS A 8 -10.686 -6.015 -6.351 1.00 0.00 C ATOM 109 C LYS A 8 -9.743 -7.215 -6.532 1.00 0.00 C ATOM 110 O LYS A 8 -9.683 -8.086 -5.663 1.00 0.00 O ATOM 111 CB LYS A 8 -12.131 -6.433 -6.698 1.00 0.00 C ATOM 112 CG LYS A 8 -13.208 -5.426 -6.255 1.00 0.00 C ATOM 113 CD LYS A 8 -13.432 -5.432 -4.732 1.00 0.00 C ATOM 114 CE LYS A 8 -14.475 -4.400 -4.277 1.00 0.00 C ATOM 115 NZ LYS A 8 -15.849 -4.726 -4.746 1.00 0.00 N ATOM 0 H LYS A 8 -10.940 -4.681 -7.947 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.607 -5.716 -5.306 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.206 -6.576 -7.776 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.339 -7.397 -6.233 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.916 -4.425 -6.572 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -14.147 -5.659 -6.758 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.752 -6.426 -4.421 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.486 -5.230 -4.230 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.471 -4.342 -3.189 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.192 -3.415 -4.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.512 -3.998 -4.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.863 -4.755 -5.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -16.134 -5.653 -4.370 1.00 0.00 H new ATOM 129 N ILE A 9 -9.010 -7.265 -7.647 1.00 0.00 N ATOM 130 CA ILE A 9 -8.041 -8.315 -7.984 1.00 0.00 C ATOM 131 C ILE A 9 -6.834 -8.250 -7.031 1.00 0.00 C ATOM 132 O ILE A 9 -6.203 -7.201 -6.866 1.00 0.00 O ATOM 133 CB ILE A 9 -7.588 -8.207 -9.461 1.00 0.00 C ATOM 134 CG1 ILE A 9 -8.765 -8.205 -10.473 1.00 0.00 C ATOM 135 CG2 ILE A 9 -6.666 -9.389 -9.818 1.00 0.00 C ATOM 136 CD1 ILE A 9 -9.313 -6.813 -10.821 1.00 0.00 C ATOM 0 H ILE A 9 -9.077 -6.548 -8.369 1.00 0.00 H new ATOM 0 HA ILE A 9 -8.528 -9.282 -7.861 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.070 -7.251 -9.541 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -8.436 -8.691 -11.392 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.577 -8.808 -10.066 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.353 -9.305 -10.859 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.788 -9.374 -9.172 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.204 -10.326 -9.676 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -10.132 -6.912 -11.534 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -9.677 -6.328 -9.915 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.520 -6.209 -11.261 1.00 0.00 H new ATOM 148 N LEU A 10 -6.511 -9.386 -6.411 1.00 0.00 N ATOM 149 CA LEU A 10 -5.324 -9.575 -5.568 1.00 0.00 C ATOM 150 C LEU A 10 -4.027 -9.536 -6.398 1.00 0.00 C ATOM 151 O LEU A 10 -3.922 -10.206 -7.429 1.00 0.00 O ATOM 152 CB LEU A 10 -5.460 -10.864 -4.724 1.00 0.00 C ATOM 153 CG LEU A 10 -5.195 -12.226 -5.409 1.00 0.00 C ATOM 154 CD1 LEU A 10 -5.285 -13.341 -4.364 1.00 0.00 C ATOM 155 CD2 LEU A 10 -6.189 -12.565 -6.525 1.00 0.00 C ATOM 0 H LEU A 10 -7.084 -10.227 -6.482 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.257 -8.740 -4.871 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.778 -10.780 -3.878 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.471 -10.889 -4.317 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.204 -12.148 -5.857 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.099 -14.303 -4.841 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.540 -13.172 -3.586 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.280 -13.343 -3.919 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.936 -13.534 -6.955 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.198 -12.602 -6.115 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.141 -11.800 -7.300 1.00 0.00 H new ATOM 167 N LYS A 11 -3.034 -8.757 -5.955 1.00 0.00 N ATOM 168 CA LYS A 11 -1.697 -8.684 -6.571 1.00 0.00 C ATOM 169 C LYS A 11 -0.625 -8.301 -5.529 1.00 0.00 C ATOM 170 O LYS A 11 -0.045 -7.216 -5.621 1.00 0.00 O ATOM 171 CB LYS A 11 -1.765 -7.726 -7.782 1.00 0.00 C ATOM 172 CG LYS A 11 -0.565 -7.894 -8.730 1.00 0.00 C ATOM 173 CD LYS A 11 -0.673 -7.008 -9.980 1.00 0.00 C ATOM 174 CE LYS A 11 -1.801 -7.468 -10.917 1.00 0.00 C ATOM 175 NZ LYS A 11 -1.873 -6.628 -12.142 1.00 0.00 N ATOM 0 H LYS A 11 -3.135 -8.147 -5.144 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.390 -9.662 -6.941 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.688 -7.906 -8.333 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.802 -6.696 -7.426 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.353 -7.651 -8.195 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.490 -8.938 -9.034 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.851 -5.976 -9.678 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.275 -7.024 -10.518 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.639 -8.509 -11.198 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.754 -7.425 -10.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.645 -6.967 -12.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.052 -5.639 -11.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.972 -6.690 -12.659 1.00 0.00 H new ATOM 189 N PRO A 12 -0.366 -9.151 -4.513 1.00 0.00 N ATOM 190 CA PRO A 12 0.573 -8.829 -3.436 1.00 0.00 C ATOM 191 C PRO A 12 2.022 -8.735 -3.938 1.00 0.00 C ATOM 192 O PRO A 12 2.387 -9.377 -4.929 1.00 0.00 O ATOM 193 CB PRO A 12 0.387 -9.936 -2.390 1.00 0.00 C ATOM 194 CG PRO A 12 -0.098 -11.128 -3.216 1.00 0.00 C ATOM 195 CD PRO A 12 -0.951 -10.468 -4.299 1.00 0.00 C ATOM 0 HA PRO A 12 0.371 -7.846 -3.011 1.00 0.00 H new ATOM 0 HB2 PRO A 12 1.319 -10.159 -1.872 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.340 -9.652 -1.630 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.733 -11.689 -3.643 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.679 -11.827 -2.614 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.941 -11.055 -5.217 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.991 -10.388 -3.984 1.00 0.00 H new ATOM 203 N VAL A 13 2.856 -7.944 -3.249 1.00 0.00 N ATOM 204 CA VAL A 13 4.241 -7.642 -3.675 1.00 0.00 C ATOM 205 C VAL A 13 5.234 -7.749 -2.518 1.00 0.00 C ATOM 206 O VAL A 13 6.078 -8.645 -2.495 1.00 0.00 O ATOM 207 CB VAL A 13 4.354 -6.278 -4.402 1.00 0.00 C ATOM 208 CG1 VAL A 13 5.747 -6.115 -5.023 1.00 0.00 C ATOM 209 CG2 VAL A 13 3.326 -6.107 -5.529 1.00 0.00 C ATOM 0 H VAL A 13 2.593 -7.490 -2.374 1.00 0.00 H new ATOM 0 HA VAL A 13 4.510 -8.408 -4.402 1.00 0.00 H new ATOM 0 HB VAL A 13 4.165 -5.523 -3.639 1.00 0.00 H new ATOM 0 HG11 VAL A 13 5.809 -5.152 -5.530 1.00 0.00 H new ATOM 0 HG12 VAL A 13 6.503 -6.162 -4.239 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.920 -6.915 -5.743 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.458 -5.132 -5.997 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.469 -6.890 -6.274 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.319 -6.178 -5.117 1.00 0.00 H new ATOM 219 N CYS A 14 5.138 -6.823 -1.567 1.00 0.00 N ATOM 220 CA CYS A 14 6.049 -6.643 -0.437 1.00 0.00 C ATOM 221 C CYS A 14 5.306 -6.219 0.848 1.00 0.00 C ATOM 222 O CYS A 14 4.072 -6.201 0.887 1.00 0.00 O ATOM 223 CB CYS A 14 7.123 -5.629 -0.865 1.00 0.00 C ATOM 224 SG CYS A 14 6.510 -3.953 -1.182 1.00 0.00 S ATOM 0 H CYS A 14 4.381 -6.140 -1.563 1.00 0.00 H new ATOM 0 HA CYS A 14 6.523 -7.591 -0.182 1.00 0.00 H new ATOM 0 HB2 CYS A 14 7.885 -5.580 -0.088 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.611 -5.998 -1.767 1.00 0.00 H new ATOM 0 HG CYS A 14 7.507 -3.178 -1.491 1.00 0.00 H new ATOM 229 N GLY A 15 6.062 -5.906 1.908 1.00 0.00 N ATOM 230 CA GLY A 15 5.526 -5.575 3.229 1.00 0.00 C ATOM 231 C GLY A 15 6.527 -4.884 4.154 1.00 0.00 C ATOM 232 O GLY A 15 7.185 -5.555 4.948 1.00 0.00 O ATOM 0 H GLY A 15 7.081 -5.876 1.868 1.00 0.00 H new ATOM 0 HA2 GLY A 15 4.657 -4.929 3.105 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.178 -6.490 3.707 1.00 0.00 H new ATOM 236 N SER A 16 6.623 -3.550 4.093 1.00 0.00 N ATOM 237 CA SER A 16 7.494 -2.740 4.971 1.00 0.00 C ATOM 238 C SER A 16 7.230 -2.973 6.475 1.00 0.00 C ATOM 239 O SER A 16 8.169 -3.068 7.270 1.00 0.00 O ATOM 240 CB SER A 16 7.346 -1.251 4.622 1.00 0.00 C ATOM 241 OG SER A 16 8.350 -0.479 5.259 1.00 0.00 O ATOM 0 H SER A 16 6.093 -2.990 3.425 1.00 0.00 H new ATOM 0 HA SER A 16 8.519 -3.063 4.788 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.410 -1.119 3.542 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.361 -0.898 4.928 1.00 0.00 H new ATOM 0 HG SER A 16 8.237 0.465 5.021 1.00 0.00 H new ATOM 247 N ASP A 17 5.961 -3.146 6.874 1.00 0.00 N ATOM 248 CA ASP A 17 5.541 -3.492 8.248 1.00 0.00 C ATOM 249 C ASP A 17 5.720 -4.989 8.602 1.00 0.00 C ATOM 250 O ASP A 17 5.493 -5.389 9.746 1.00 0.00 O ATOM 251 CB ASP A 17 4.063 -3.091 8.447 1.00 0.00 C ATOM 252 CG ASP A 17 3.830 -1.592 8.733 1.00 0.00 C ATOM 253 OD1 ASP A 17 4.788 -0.781 8.722 1.00 0.00 O ATOM 254 OD2 ASP A 17 2.665 -1.221 9.018 1.00 0.00 O ATOM 0 H ASP A 17 5.173 -3.047 6.234 1.00 0.00 H new ATOM 0 HA ASP A 17 6.195 -2.937 8.920 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.503 -3.367 7.553 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.652 -3.672 9.273 1.00 0.00 H new ATOM 259 N GLY A 18 6.110 -5.831 7.638 1.00 0.00 N ATOM 260 CA GLY A 18 6.208 -7.293 7.768 1.00 0.00 C ATOM 261 C GLY A 18 4.954 -8.055 7.309 1.00 0.00 C ATOM 262 O GLY A 18 4.852 -9.262 7.546 1.00 0.00 O ATOM 0 H GLY A 18 6.377 -5.502 6.710 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.063 -7.641 7.188 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.408 -7.541 8.810 1.00 0.00 H new ATOM 266 N ARG A 19 3.999 -7.367 6.660 1.00 0.00 N ATOM 267 CA ARG A 19 2.699 -7.888 6.191 1.00 0.00 C ATOM 268 C ARG A 19 2.514 -7.709 4.678 1.00 0.00 C ATOM 269 O ARG A 19 2.814 -6.647 4.139 1.00 0.00 O ATOM 270 CB ARG A 19 1.560 -7.236 7.004 1.00 0.00 C ATOM 271 CG ARG A 19 1.484 -5.699 6.912 1.00 0.00 C ATOM 272 CD ARG A 19 0.167 -5.141 7.467 1.00 0.00 C ATOM 273 NE ARG A 19 0.024 -5.366 8.919 1.00 0.00 N ATOM 274 CZ ARG A 19 -1.039 -5.108 9.660 1.00 0.00 C ATOM 275 NH1 ARG A 19 -2.135 -4.614 9.152 1.00 0.00 N ATOM 276 NH2 ARG A 19 -1.024 -5.340 10.941 1.00 0.00 N ATOM 0 H ARG A 19 4.118 -6.379 6.435 1.00 0.00 H new ATOM 0 HA ARG A 19 2.673 -8.964 6.362 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.611 -7.652 6.667 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.676 -7.516 8.051 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.319 -5.264 7.461 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.594 -5.395 5.871 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.114 -4.072 7.262 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.669 -5.607 6.946 1.00 0.00 H new ATOM 0 HE ARG A 19 0.831 -5.762 9.401 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.190 -4.415 8.153 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.937 -4.427 9.754 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.187 -5.724 11.380 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.849 -5.138 11.506 1.00 0.00 H new ATOM 290 N THR A 20 2.018 -8.734 3.988 1.00 0.00 N ATOM 291 CA THR A 20 1.688 -8.715 2.552 1.00 0.00 C ATOM 292 C THR A 20 0.516 -7.774 2.250 1.00 0.00 C ATOM 293 O THR A 20 -0.625 -8.040 2.637 1.00 0.00 O ATOM 294 CB THR A 20 1.364 -10.135 2.044 1.00 0.00 C ATOM 295 OG1 THR A 20 0.713 -10.914 3.033 1.00 0.00 O ATOM 296 CG2 THR A 20 2.639 -10.882 1.651 1.00 0.00 C ATOM 0 H THR A 20 1.825 -9.636 4.423 1.00 0.00 H new ATOM 0 HA THR A 20 2.567 -8.341 2.027 1.00 0.00 H new ATOM 0 HB THR A 20 0.710 -10.003 1.182 1.00 0.00 H new ATOM 0 HG1 THR A 20 0.522 -11.806 2.674 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.381 -11.880 1.297 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.151 -10.336 0.858 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.295 -10.963 2.518 1.00 0.00 H new ATOM 304 N TYR A 21 0.782 -6.655 1.566 1.00 0.00 N ATOM 305 CA TYR A 21 -0.267 -5.726 1.116 1.00 0.00 C ATOM 306 C TYR A 21 -1.007 -6.256 -0.112 1.00 0.00 C ATOM 307 O TYR A 21 -0.464 -7.050 -0.880 1.00 0.00 O ATOM 308 CB TYR A 21 0.341 -4.346 0.828 1.00 0.00 C ATOM 309 CG TYR A 21 1.055 -3.717 2.011 1.00 0.00 C ATOM 310 CD1 TYR A 21 0.357 -3.468 3.211 1.00 0.00 C ATOM 311 CD2 TYR A 21 2.421 -3.388 1.912 1.00 0.00 C ATOM 312 CE1 TYR A 21 1.028 -2.912 4.316 1.00 0.00 C ATOM 313 CE2 TYR A 21 3.087 -2.809 3.008 1.00 0.00 C ATOM 314 CZ TYR A 21 2.397 -2.587 4.220 1.00 0.00 C ATOM 315 OH TYR A 21 3.039 -2.043 5.289 1.00 0.00 O ATOM 0 H TYR A 21 1.726 -6.367 1.309 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.999 -5.633 1.919 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.045 -4.438 0.001 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.452 -3.675 0.499 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -0.694 -3.704 3.282 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.957 -3.580 0.995 1.00 0.00 H new ATOM 0 HE1 TYR A 21 0.494 -2.734 5.238 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.128 -2.534 2.922 1.00 0.00 H new ATOM 0 HH TYR A 21 3.977 -1.879 5.058 1.00 0.00 H new ATOM 325 N ALA A 22 -2.257 -5.818 -0.294 1.00 0.00 N ATOM 326 CA ALA A 22 -3.153 -6.407 -1.286 1.00 0.00 C ATOM 327 C ALA A 22 -2.700 -6.158 -2.739 1.00 0.00 C ATOM 328 O ALA A 22 -2.743 -7.070 -3.568 1.00 0.00 O ATOM 329 CB ALA A 22 -4.578 -5.889 -1.048 1.00 0.00 C ATOM 0 H ALA A 22 -2.670 -5.052 0.238 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.127 -7.489 -1.156 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.252 -6.325 -1.786 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.905 -6.170 -0.047 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.591 -4.803 -1.142 1.00 0.00 H new ATOM 335 N ASN A 23 -2.279 -4.924 -3.040 1.00 0.00 N ATOM 336 CA ASN A 23 -1.679 -4.484 -4.308 1.00 0.00 C ATOM 337 C ASN A 23 -0.901 -3.157 -4.139 1.00 0.00 C ATOM 338 O ASN A 23 -0.856 -2.578 -3.051 1.00 0.00 O ATOM 339 CB ASN A 23 -2.783 -4.406 -5.388 1.00 0.00 C ATOM 340 CG ASN A 23 -4.002 -3.604 -4.965 1.00 0.00 C ATOM 341 OD1 ASN A 23 -3.900 -2.531 -4.384 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.187 -4.096 -5.243 1.00 0.00 N ATOM 0 H ASN A 23 -2.352 -4.161 -2.367 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.937 -5.213 -4.635 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -2.364 -3.962 -6.291 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.097 -5.417 -5.646 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.027 -3.584 -4.975 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.267 -4.990 -5.727 1.00 0.00 H new ATOM 349 N SER A 24 -0.278 -2.649 -5.207 1.00 0.00 N ATOM 350 CA SER A 24 0.492 -1.391 -5.175 1.00 0.00 C ATOM 351 C SER A 24 -0.355 -0.150 -4.849 1.00 0.00 C ATOM 352 O SER A 24 0.150 0.816 -4.274 1.00 0.00 O ATOM 353 CB SER A 24 1.202 -1.167 -6.518 1.00 0.00 C ATOM 354 OG SER A 24 1.961 -2.308 -6.892 1.00 0.00 O ATOM 0 H SER A 24 -0.291 -3.097 -6.123 1.00 0.00 H new ATOM 0 HA SER A 24 1.213 -1.510 -4.366 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.465 -0.948 -7.290 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.857 -0.298 -6.446 1.00 0.00 H new ATOM 0 HG SER A 24 2.402 -2.140 -7.751 1.00 0.00 H new ATOM 360 N CYS A 25 -1.652 -0.178 -5.179 1.00 0.00 N ATOM 361 CA CYS A 25 -2.609 0.890 -4.888 1.00 0.00 C ATOM 362 C CYS A 25 -2.781 1.096 -3.380 1.00 0.00 C ATOM 363 O CYS A 25 -2.552 2.197 -2.875 1.00 0.00 O ATOM 364 CB CYS A 25 -3.943 0.556 -5.562 1.00 0.00 C ATOM 365 SG CYS A 25 -5.197 1.860 -5.502 1.00 0.00 S ATOM 0 H CYS A 25 -2.074 -0.967 -5.669 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.228 1.830 -5.287 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.750 0.310 -6.606 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.352 -0.339 -5.093 1.00 0.00 H new ATOM 370 N ILE A 26 -3.154 0.034 -2.652 1.00 0.00 N ATOM 371 CA ILE A 26 -3.349 0.119 -1.191 1.00 0.00 C ATOM 372 C ILE A 26 -2.076 0.566 -0.451 1.00 0.00 C ATOM 373 O ILE A 26 -2.170 1.339 0.499 1.00 0.00 O ATOM 374 CB ILE A 26 -3.971 -1.169 -0.590 1.00 0.00 C ATOM 375 CG1 ILE A 26 -4.678 -0.910 0.761 1.00 0.00 C ATOM 376 CG2 ILE A 26 -2.954 -2.293 -0.352 1.00 0.00 C ATOM 377 CD1 ILE A 26 -5.904 0.009 0.680 1.00 0.00 C ATOM 0 H ILE A 26 -3.327 -0.891 -3.045 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.085 0.907 -1.031 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.688 -1.483 -1.348 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.986 -1.867 1.183 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.959 -0.473 1.453 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.462 -3.160 0.069 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.489 -2.569 -1.298 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.187 -1.949 0.342 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.333 0.132 1.675 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.604 0.982 0.291 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.647 -0.433 0.017 1.00 0.00 H new ATOM 389 N ALA A 27 -0.887 0.160 -0.917 1.00 0.00 N ATOM 390 CA ALA A 27 0.400 0.594 -0.365 1.00 0.00 C ATOM 391 C ALA A 27 0.574 2.125 -0.440 1.00 0.00 C ATOM 392 O ALA A 27 0.734 2.777 0.597 1.00 0.00 O ATOM 393 CB ALA A 27 1.530 -0.163 -1.077 1.00 0.00 C ATOM 0 H ALA A 27 -0.793 -0.488 -1.699 1.00 0.00 H new ATOM 0 HA ALA A 27 0.435 0.351 0.697 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.491 0.154 -0.673 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.405 -1.234 -0.920 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.497 0.053 -2.145 1.00 0.00 H new ATOM 399 N ARG A 28 0.497 2.714 -1.643 1.00 0.00 N ATOM 400 CA ARG A 28 0.573 4.178 -1.839 1.00 0.00 C ATOM 401 C ARG A 28 -0.545 4.939 -1.118 1.00 0.00 C ATOM 402 O ARG A 28 -0.289 5.997 -0.547 1.00 0.00 O ATOM 403 CB ARG A 28 0.570 4.531 -3.336 1.00 0.00 C ATOM 404 CG ARG A 28 1.906 4.196 -4.020 1.00 0.00 C ATOM 405 CD ARG A 28 1.992 4.790 -5.434 1.00 0.00 C ATOM 406 NE ARG A 28 2.048 6.268 -5.412 1.00 0.00 N ATOM 407 CZ ARG A 28 1.956 7.095 -6.439 1.00 0.00 C ATOM 408 NH1 ARG A 28 1.829 6.667 -7.663 1.00 0.00 N ATOM 409 NH2 ARG A 28 1.991 8.384 -6.254 1.00 0.00 N ATOM 0 H ARG A 28 0.380 2.192 -2.511 1.00 0.00 H new ATOM 0 HA ARG A 28 1.516 4.496 -1.393 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.235 3.989 -3.833 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.360 5.594 -3.455 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.729 4.578 -3.416 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.025 3.114 -4.073 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.877 4.401 -5.937 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.128 4.469 -6.015 1.00 0.00 H new ATOM 0 HE ARG A 28 2.172 6.700 -4.496 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.798 5.665 -7.852 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.761 7.334 -8.432 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.090 8.761 -5.312 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.919 9.016 -7.052 1.00 0.00 H new ATOM 423 N CYS A 29 -1.764 4.395 -1.112 1.00 0.00 N ATOM 424 CA CYS A 29 -2.917 4.953 -0.399 1.00 0.00 C ATOM 425 C CYS A 29 -2.668 5.057 1.119 1.00 0.00 C ATOM 426 O CYS A 29 -2.883 6.110 1.723 1.00 0.00 O ATOM 427 CB CYS A 29 -4.144 4.078 -0.683 1.00 0.00 C ATOM 428 SG CYS A 29 -5.695 4.743 -0.027 1.00 0.00 S ATOM 0 H CYS A 29 -1.983 3.534 -1.614 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.087 5.968 -0.758 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.243 3.950 -1.761 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.977 3.088 -0.258 1.00 0.00 H new ATOM 433 N ASN A 30 -2.213 3.961 1.738 1.00 0.00 N ATOM 434 CA ASN A 30 -1.979 3.846 3.179 1.00 0.00 C ATOM 435 C ASN A 30 -0.775 4.685 3.662 1.00 0.00 C ATOM 436 O ASN A 30 -0.848 5.317 4.719 1.00 0.00 O ATOM 437 CB ASN A 30 -1.803 2.350 3.500 1.00 0.00 C ATOM 438 CG ASN A 30 -1.752 2.038 4.990 1.00 0.00 C ATOM 439 OD1 ASN A 30 -2.331 2.715 5.828 1.00 0.00 O ATOM 440 ND2 ASN A 30 -1.084 0.973 5.368 1.00 0.00 N ATOM 0 H ASN A 30 -1.991 3.104 1.232 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.834 4.254 3.718 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.625 1.793 3.051 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -0.885 1.994 3.033 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.051 0.715 6.354 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -0.598 0.403 4.675 1.00 0.00 H new ATOM 447 N GLY A 31 0.319 4.713 2.887 1.00 0.00 N ATOM 448 CA GLY A 31 1.536 5.488 3.183 1.00 0.00 C ATOM 449 C GLY A 31 2.849 4.694 3.113 1.00 0.00 C ATOM 450 O GLY A 31 3.789 5.006 3.848 1.00 0.00 O ATOM 0 H GLY A 31 0.385 4.186 2.016 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.596 6.321 2.483 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.441 5.916 4.181 1.00 0.00 H new ATOM 454 N VAL A 32 2.923 3.665 2.263 1.00 0.00 N ATOM 455 CA VAL A 32 4.049 2.739 2.095 1.00 0.00 C ATOM 456 C VAL A 32 4.575 2.805 0.650 1.00 0.00 C ATOM 457 O VAL A 32 4.054 3.545 -0.188 1.00 0.00 O ATOM 458 CB VAL A 32 3.659 1.290 2.497 1.00 0.00 C ATOM 459 CG1 VAL A 32 4.819 0.646 3.262 1.00 0.00 C ATOM 460 CG2 VAL A 32 2.411 1.167 3.389 1.00 0.00 C ATOM 0 H VAL A 32 2.151 3.442 1.635 1.00 0.00 H new ATOM 0 HA VAL A 32 4.851 3.046 2.766 1.00 0.00 H new ATOM 0 HB VAL A 32 3.432 0.793 1.554 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.548 -0.371 3.545 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.705 0.622 2.627 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.031 1.228 4.159 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.225 0.116 3.612 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.573 1.712 4.319 1.00 0.00 H new ATOM 0 HG23 VAL A 32 1.549 1.585 2.869 1.00 0.00 H new ATOM 470 N SER A 33 5.623 2.037 0.355 1.00 0.00 N ATOM 471 CA SER A 33 6.292 1.992 -0.960 1.00 0.00 C ATOM 472 C SER A 33 6.661 0.571 -1.410 1.00 0.00 C ATOM 473 O SER A 33 6.762 -0.353 -0.599 1.00 0.00 O ATOM 474 CB SER A 33 7.537 2.894 -0.958 1.00 0.00 C ATOM 475 OG SER A 33 8.562 2.377 -0.122 1.00 0.00 O ATOM 0 H SER A 33 6.047 1.409 1.037 1.00 0.00 H new ATOM 0 HA SER A 33 5.569 2.365 -1.686 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.914 2.995 -1.976 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.262 3.893 -0.620 1.00 0.00 H new ATOM 0 HG SER A 33 9.338 2.975 -0.147 1.00 0.00 H new ATOM 481 N ILE A 34 6.872 0.400 -2.721 1.00 0.00 N ATOM 482 CA ILE A 34 7.132 -0.905 -3.365 1.00 0.00 C ATOM 483 C ILE A 34 8.625 -1.274 -3.366 1.00 0.00 C ATOM 484 O ILE A 34 9.000 -2.447 -3.369 1.00 0.00 O ATOM 485 CB ILE A 34 6.523 -0.926 -4.792 1.00 0.00 C ATOM 486 CG1 ILE A 34 5.089 -0.339 -4.862 1.00 0.00 C ATOM 487 CG2 ILE A 34 6.515 -2.349 -5.374 1.00 0.00 C ATOM 488 CD1 ILE A 34 4.065 -0.969 -3.906 1.00 0.00 C ATOM 0 H ILE A 34 6.868 1.177 -3.382 1.00 0.00 H new ATOM 0 HA ILE A 34 6.639 -1.675 -2.772 1.00 0.00 H new ATOM 0 HB ILE A 34 7.170 -0.283 -5.389 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.143 0.730 -4.655 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.721 -0.447 -5.882 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.082 -2.331 -6.374 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.536 -2.726 -5.427 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.921 -3.001 -4.734 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.098 -0.484 -4.038 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.971 -2.033 -4.124 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.399 -0.837 -2.877 1.00 0.00 H new