USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 hydrogens (2 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 1 GLY N :NH3+ -125:sc= 0.0808 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 177:sc= 1.07 (180deg=1.06) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -170:sc= 0.552 USER MOD Single : A 25 ASN : amide:sc= 0.302 K(o=0.3,f=-3.4!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.810 -3.449 12.241 1.00 0.00 N ATOM 2 CA GLY A 1 -7.451 -2.672 11.030 1.00 0.00 C ATOM 3 C GLY A 1 -7.919 -3.347 9.742 1.00 0.00 C ATOM 4 O GLY A 1 -8.436 -4.466 9.771 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.349 -2.845 12.894 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.390 -4.268 11.969 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.943 -3.780 12.711 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.892 -1.678 11.096 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.370 -2.539 10.995 1.00 0.00 H new ATOM 10 N VAL A 2 -7.733 -2.679 8.597 1.00 0.00 N ATOM 11 CA VAL A 2 -8.133 -3.140 7.251 1.00 0.00 C ATOM 12 C VAL A 2 -7.398 -2.306 6.197 1.00 0.00 C ATOM 13 O VAL A 2 -7.021 -1.165 6.466 1.00 0.00 O ATOM 14 CB VAL A 2 -9.676 -3.100 7.060 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.253 -1.673 7.083 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.132 -3.818 5.779 1.00 0.00 C ATOM 0 H VAL A 2 -7.282 -1.765 8.576 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.847 -4.185 7.133 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.073 -3.638 7.921 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.333 -1.715 6.945 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.028 -1.205 8.041 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.807 -1.087 6.279 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.217 -3.759 5.696 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.675 -3.341 4.912 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.827 -4.864 5.820 1.00 0.00 H new ATOM 26 N CYS A 3 -7.164 -2.868 5.010 1.00 0.00 N ATOM 27 CA CYS A 3 -6.630 -2.118 3.867 1.00 0.00 C ATOM 28 C CYS A 3 -7.795 -1.524 3.038 1.00 0.00 C ATOM 29 O CYS A 3 -8.584 -2.306 2.489 1.00 0.00 O ATOM 30 CB CYS A 3 -5.754 -3.052 3.016 1.00 0.00 C ATOM 31 SG CYS A 3 -5.028 -2.312 1.520 1.00 0.00 S ATOM 0 H CYS A 3 -7.338 -3.853 4.812 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.014 -1.290 4.217 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.945 -3.430 3.641 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.355 -3.911 2.718 1.00 0.00 H new ATOM 36 N PRO A 4 -7.942 -0.184 2.947 1.00 0.00 N ATOM 37 CA PRO A 4 -9.008 0.446 2.168 1.00 0.00 C ATOM 38 C PRO A 4 -8.772 0.303 0.656 1.00 0.00 C ATOM 39 O PRO A 4 -7.701 -0.107 0.209 1.00 0.00 O ATOM 40 CB PRO A 4 -9.052 1.907 2.632 1.00 0.00 C ATOM 41 CG PRO A 4 -7.623 2.183 3.093 1.00 0.00 C ATOM 42 CD PRO A 4 -7.170 0.836 3.652 1.00 0.00 C ATOM 0 HA PRO A 4 -9.970 -0.038 2.336 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.348 2.575 1.823 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.768 2.049 3.441 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.990 2.510 2.268 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.589 2.966 3.851 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -6.101 0.691 3.496 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -7.346 0.783 4.726 1.00 0.00 H new ATOM 50 N LYS A 5 -9.780 0.665 -0.146 1.00 0.00 N ATOM 51 CA LYS A 5 -9.815 0.506 -1.614 1.00 0.00 C ATOM 52 C LYS A 5 -8.964 1.556 -2.378 1.00 0.00 C ATOM 53 O LYS A 5 -9.324 2.005 -3.471 1.00 0.00 O ATOM 54 CB LYS A 5 -11.291 0.483 -2.072 1.00 0.00 C ATOM 55 CG LYS A 5 -12.181 -0.576 -1.389 1.00 0.00 C ATOM 56 CD LYS A 5 -11.699 -2.031 -1.521 1.00 0.00 C ATOM 57 CE LYS A 5 -11.613 -2.480 -2.988 1.00 0.00 C ATOM 58 NZ LYS A 5 -11.234 -3.913 -3.105 1.00 0.00 N ATOM 0 H LYS A 5 -10.630 1.094 0.219 1.00 0.00 H new ATOM 0 HA LYS A 5 -9.342 -0.443 -1.868 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -11.724 1.467 -1.893 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -11.317 0.315 -3.149 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -12.258 -0.332 -0.329 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -13.185 -0.505 -1.806 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -10.720 -2.132 -1.053 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -12.380 -2.689 -0.980 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -12.575 -2.317 -3.475 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -10.882 -1.866 -3.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -11.186 -4.179 -4.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.305 -4.064 -2.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -11.945 -4.501 -2.625 1.00 0.00 H new ATOM 72 N ILE A 6 -7.848 1.979 -1.782 1.00 0.00 N ATOM 73 CA ILE A 6 -6.900 2.980 -2.311 1.00 0.00 C ATOM 74 C ILE A 6 -5.939 2.390 -3.363 1.00 0.00 C ATOM 75 O ILE A 6 -5.900 1.175 -3.585 1.00 0.00 O ATOM 76 CB ILE A 6 -6.157 3.685 -1.140 1.00 0.00 C ATOM 77 CG1 ILE A 6 -5.366 2.771 -0.170 1.00 0.00 C ATOM 78 CG2 ILE A 6 -7.178 4.497 -0.318 1.00 0.00 C ATOM 79 CD1 ILE A 6 -4.100 2.125 -0.744 1.00 0.00 C ATOM 0 H ILE A 6 -7.560 1.619 -0.872 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.472 3.738 -2.846 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.403 4.304 -1.627 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.087 3.358 0.705 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.030 1.979 0.176 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.668 4.996 0.506 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.649 5.243 -0.958 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.940 3.827 0.080 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.628 1.508 0.020 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.364 1.504 -1.600 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.406 2.903 -1.062 1.00 0.00 H new ATOM 91 N LEU A 7 -5.136 3.260 -3.985 1.00 0.00 N ATOM 92 CA LEU A 7 -4.010 2.899 -4.853 1.00 0.00 C ATOM 93 C LEU A 7 -2.865 3.896 -4.603 1.00 0.00 C ATOM 94 O LEU A 7 -2.770 4.946 -5.239 1.00 0.00 O ATOM 95 CB LEU A 7 -4.490 2.838 -6.321 1.00 0.00 C ATOM 96 CG LEU A 7 -3.430 2.343 -7.330 1.00 0.00 C ATOM 97 CD1 LEU A 7 -2.995 0.893 -7.063 1.00 0.00 C ATOM 98 CD2 LEU A 7 -3.993 2.446 -8.754 1.00 0.00 C ATOM 0 H LEU A 7 -5.256 4.269 -3.895 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.622 1.906 -4.626 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.359 2.182 -6.377 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.821 3.832 -6.622 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.551 2.977 -7.215 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.249 0.595 -7.800 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.566 0.820 -6.063 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.860 0.234 -7.136 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.246 2.097 -9.467 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.889 1.830 -8.837 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.245 3.484 -8.971 1.00 0.00 H new ATOM 110 N LYS A 8 -2.019 3.565 -3.623 1.00 0.00 N ATOM 111 CA LYS A 8 -0.887 4.381 -3.158 1.00 0.00 C ATOM 112 C LYS A 8 0.441 3.716 -3.557 1.00 0.00 C ATOM 113 O LYS A 8 0.591 2.510 -3.360 1.00 0.00 O ATOM 114 CB LYS A 8 -0.990 4.528 -1.622 1.00 0.00 C ATOM 115 CG LYS A 8 -0.032 5.612 -1.101 1.00 0.00 C ATOM 116 CD LYS A 8 0.140 5.594 0.421 1.00 0.00 C ATOM 117 CE LYS A 8 1.133 6.700 0.810 1.00 0.00 C ATOM 118 NZ LYS A 8 1.471 6.674 2.256 1.00 0.00 N ATOM 0 H LYS A 8 -2.105 2.688 -3.110 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.917 5.368 -3.620 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.014 4.781 -1.346 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.758 3.575 -1.147 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.943 5.481 -1.571 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.403 6.591 -1.405 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.819 5.755 0.913 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.507 4.622 0.750 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.045 6.588 0.224 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.709 7.671 0.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.182 7.405 2.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.614 6.858 2.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.854 5.740 2.506 1.00 0.00 H new ATOM 132 N LYS A 9 1.415 4.460 -4.090 1.00 0.00 N ATOM 133 CA LYS A 9 2.763 3.919 -4.341 1.00 0.00 C ATOM 134 C LYS A 9 3.492 3.627 -3.013 1.00 0.00 C ATOM 135 O LYS A 9 3.143 4.170 -1.962 1.00 0.00 O ATOM 136 CB LYS A 9 3.561 4.895 -5.222 1.00 0.00 C ATOM 137 CG LYS A 9 4.698 4.227 -6.013 1.00 0.00 C ATOM 138 CD LYS A 9 5.364 5.225 -6.967 1.00 0.00 C ATOM 139 CE LYS A 9 6.485 4.531 -7.752 1.00 0.00 C ATOM 140 NZ LYS A 9 7.163 5.465 -8.691 1.00 0.00 N ATOM 0 H LYS A 9 1.300 5.438 -4.357 1.00 0.00 H new ATOM 0 HA LYS A 9 2.673 2.973 -4.875 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.880 5.379 -5.922 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.981 5.679 -4.592 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.441 3.828 -5.322 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.304 3.384 -6.580 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.624 5.632 -7.656 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.770 6.065 -6.403 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.217 4.121 -7.055 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.071 3.691 -8.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.914 4.959 -9.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.470 5.837 -9.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.580 6.253 -8.156 1.00 0.00 H new ATOM 154 N CYS A 10 4.528 2.793 -3.060 1.00 0.00 N ATOM 155 CA CYS A 10 5.258 2.341 -1.862 1.00 0.00 C ATOM 156 C CYS A 10 6.694 1.862 -2.116 1.00 0.00 C ATOM 157 O CYS A 10 7.020 1.332 -3.180 1.00 0.00 O ATOM 158 CB CYS A 10 4.435 1.266 -1.127 1.00 0.00 C ATOM 159 SG CYS A 10 3.994 -0.201 -2.102 1.00 0.00 S ATOM 0 H CYS A 10 4.892 2.406 -3.931 1.00 0.00 H new ATOM 0 HA CYS A 10 5.376 3.223 -1.233 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.998 0.941 -0.252 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.516 1.726 -0.763 1.00 0.00 H new ATOM 164 N ARG A 11 7.538 2.031 -1.087 1.00 0.00 N ATOM 165 CA ARG A 11 8.897 1.469 -1.000 1.00 0.00 C ATOM 166 C ARG A 11 8.903 0.122 -0.247 1.00 0.00 C ATOM 167 O ARG A 11 9.753 -0.733 -0.510 1.00 0.00 O ATOM 168 CB ARG A 11 9.847 2.458 -0.289 1.00 0.00 C ATOM 169 CG ARG A 11 10.059 3.816 -0.990 1.00 0.00 C ATOM 170 CD ARG A 11 8.924 4.822 -0.746 1.00 0.00 C ATOM 171 NE ARG A 11 9.262 6.169 -1.231 1.00 0.00 N ATOM 172 CZ ARG A 11 8.468 7.233 -1.158 1.00 0.00 C ATOM 173 NH1 ARG A 11 7.262 7.172 -0.628 1.00 0.00 N ATOM 174 NH2 ARG A 11 8.886 8.390 -1.626 1.00 0.00 N ATOM 0 H ARG A 11 7.286 2.580 -0.265 1.00 0.00 H new ATOM 0 HA ARG A 11 9.245 1.298 -2.019 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.461 2.645 0.713 1.00 0.00 H new ATOM 0 HB3 ARG A 11 10.818 1.977 -0.171 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.997 4.250 -0.645 1.00 0.00 H new ATOM 0 HG3 ARG A 11 10.160 3.649 -2.062 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.019 4.474 -1.245 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.703 4.866 0.320 1.00 0.00 H new ATOM 0 HE ARG A 11 10.180 6.297 -1.658 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.912 6.288 -0.258 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.679 8.008 -0.588 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.814 8.467 -2.042 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.282 9.210 -1.573 1.00 0.00 H new ATOM 188 N ARG A 12 7.949 -0.053 0.682 1.00 0.00 N ATOM 189 CA ARG A 12 7.761 -1.185 1.607 1.00 0.00 C ATOM 190 C ARG A 12 6.447 -1.038 2.385 1.00 0.00 C ATOM 191 O ARG A 12 5.776 -0.013 2.281 1.00 0.00 O ATOM 192 CB ARG A 12 8.973 -1.334 2.559 1.00 0.00 C ATOM 193 CG ARG A 12 9.253 -0.065 3.392 1.00 0.00 C ATOM 194 CD ARG A 12 10.320 -0.284 4.474 1.00 0.00 C ATOM 195 NE ARG A 12 9.803 -1.103 5.588 1.00 0.00 N ATOM 196 CZ ARG A 12 10.087 -2.369 5.876 1.00 0.00 C ATOM 197 NH1 ARG A 12 10.926 -3.090 5.160 1.00 0.00 N ATOM 198 NH2 ARG A 12 9.506 -2.931 6.912 1.00 0.00 N ATOM 0 H ARG A 12 7.227 0.654 0.817 1.00 0.00 H new ATOM 0 HA ARG A 12 7.697 -2.100 1.018 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.796 -2.172 3.234 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.859 -1.579 1.973 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.576 0.736 2.727 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.327 0.266 3.863 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.189 -0.773 4.035 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.656 0.680 4.856 1.00 0.00 H new ATOM 0 HE ARG A 12 9.146 -0.639 6.215 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.387 -2.679 4.348 1.00 0.00 H new ATOM 0 HH12 ARG A 12 11.115 -4.059 5.418 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.849 -2.397 7.480 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.712 -3.902 7.148 1.00 0.00 H new ATOM 212 N ASP A 13 6.086 -2.051 3.174 1.00 0.00 N ATOM 213 CA ASP A 13 4.801 -2.134 3.891 1.00 0.00 C ATOM 214 C ASP A 13 4.573 -0.961 4.862 1.00 0.00 C ATOM 215 O ASP A 13 3.441 -0.526 5.061 1.00 0.00 O ATOM 216 CB ASP A 13 4.740 -3.453 4.678 1.00 0.00 C ATOM 217 CG ASP A 13 5.002 -4.691 3.810 1.00 0.00 C ATOM 218 OD1 ASP A 13 4.311 -4.848 2.780 1.00 0.00 O ATOM 219 OD2 ASP A 13 5.907 -5.488 4.157 1.00 0.00 O ATOM 0 H ASP A 13 6.688 -2.857 3.340 1.00 0.00 H new ATOM 0 HA ASP A 13 4.015 -2.088 3.137 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.473 -3.421 5.484 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.759 -3.545 5.143 1.00 0.00 H new ATOM 224 N SER A 14 5.653 -0.419 5.432 1.00 0.00 N ATOM 225 CA SER A 14 5.635 0.737 6.343 1.00 0.00 C ATOM 226 C SER A 14 5.138 2.044 5.684 1.00 0.00 C ATOM 227 O SER A 14 4.760 2.983 6.389 1.00 0.00 O ATOM 228 CB SER A 14 7.055 0.963 6.891 1.00 0.00 C ATOM 229 OG SER A 14 7.630 -0.233 7.412 1.00 0.00 O ATOM 0 H SER A 14 6.593 -0.780 5.270 1.00 0.00 H new ATOM 0 HA SER A 14 4.928 0.498 7.137 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.691 1.353 6.096 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.024 1.720 7.675 1.00 0.00 H new ATOM 0 HG SER A 14 8.459 -0.017 7.888 1.00 0.00 H new ATOM 235 N ASP A 15 5.124 2.117 4.347 1.00 0.00 N ATOM 236 CA ASP A 15 4.616 3.257 3.566 1.00 0.00 C ATOM 237 C ASP A 15 3.122 3.097 3.192 1.00 0.00 C ATOM 238 O ASP A 15 2.493 4.036 2.703 1.00 0.00 O ATOM 239 CB ASP A 15 5.506 3.403 2.315 1.00 0.00 C ATOM 240 CG ASP A 15 5.465 4.779 1.624 1.00 0.00 C ATOM 241 OD1 ASP A 15 4.960 5.772 2.200 1.00 0.00 O ATOM 242 OD2 ASP A 15 6.018 4.865 0.501 1.00 0.00 O ATOM 0 H ASP A 15 5.476 1.362 3.759 1.00 0.00 H new ATOM 0 HA ASP A 15 4.665 4.163 4.170 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.537 3.189 2.598 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.210 2.644 1.591 1.00 0.00 H new ATOM 247 N CYS A 16 2.534 1.919 3.428 1.00 0.00 N ATOM 248 CA CYS A 16 1.138 1.594 3.105 1.00 0.00 C ATOM 249 C CYS A 16 0.159 1.866 4.270 1.00 0.00 C ATOM 250 O CYS A 16 0.504 1.618 5.433 1.00 0.00 O ATOM 251 CB CYS A 16 1.074 0.153 2.590 1.00 0.00 C ATOM 252 SG CYS A 16 1.883 -0.080 0.989 1.00 0.00 S ATOM 0 H CYS A 16 3.031 1.141 3.862 1.00 0.00 H new ATOM 0 HA CYS A 16 0.798 2.266 2.317 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.539 -0.507 3.322 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.030 -0.149 2.507 1.00 0.00 H new ATOM 257 N PRO A 17 -1.053 2.389 3.973 1.00 0.00 N ATOM 258 CA PRO A 17 -1.980 2.893 4.983 1.00 0.00 C ATOM 259 C PRO A 17 -2.832 1.778 5.603 1.00 0.00 C ATOM 260 O PRO A 17 -3.141 0.782 4.951 1.00 0.00 O ATOM 261 CB PRO A 17 -2.828 3.915 4.228 1.00 0.00 C ATOM 262 CG PRO A 17 -2.962 3.296 2.840 1.00 0.00 C ATOM 263 CD PRO A 17 -1.571 2.701 2.637 1.00 0.00 C ATOM 0 HA PRO A 17 -1.461 3.332 5.835 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.800 4.060 4.700 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.344 4.891 4.189 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.743 2.536 2.803 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.205 4.040 2.081 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.619 1.804 2.020 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.918 3.407 2.123 1.00 0.00 H new ATOM 271 N GLY A 18 -3.230 1.943 6.870 1.00 0.00 N ATOM 272 CA GLY A 18 -4.053 0.959 7.584 1.00 0.00 C ATOM 273 C GLY A 18 -3.335 -0.387 7.714 1.00 0.00 C ATOM 274 O GLY A 18 -2.228 -0.454 8.254 1.00 0.00 O ATOM 0 H GLY A 18 -2.991 2.762 7.429 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.297 1.339 8.576 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.996 0.820 7.055 1.00 0.00 H new ATOM 278 N ALA A 19 -3.964 -1.454 7.208 1.00 0.00 N ATOM 279 CA ALA A 19 -3.383 -2.804 7.123 1.00 0.00 C ATOM 280 C ALA A 19 -2.851 -3.165 5.715 1.00 0.00 C ATOM 281 O ALA A 19 -2.546 -4.332 5.455 1.00 0.00 O ATOM 282 CB ALA A 19 -4.429 -3.810 7.626 1.00 0.00 C ATOM 0 H ALA A 19 -4.913 -1.404 6.837 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.497 -2.839 7.758 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.019 -4.819 7.572 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.689 -3.579 8.659 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.322 -3.747 7.005 1.00 0.00 H new ATOM 288 N CYS A 20 -2.752 -2.199 4.788 1.00 0.00 N ATOM 289 CA CYS A 20 -2.191 -2.422 3.446 1.00 0.00 C ATOM 290 C CYS A 20 -0.719 -2.876 3.488 1.00 0.00 C ATOM 291 O CYS A 20 0.062 -2.440 4.337 1.00 0.00 O ATOM 292 CB CYS A 20 -2.344 -1.160 2.586 1.00 0.00 C ATOM 293 SG CYS A 20 -4.037 -0.649 2.157 1.00 0.00 S ATOM 0 H CYS A 20 -3.059 -1.240 4.948 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.759 -3.235 2.993 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.864 -0.334 3.110 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.792 -1.314 1.659 1.00 0.00 H new ATOM 298 N ILE A 21 -0.335 -3.718 2.527 1.00 0.00 N ATOM 299 CA ILE A 21 1.035 -4.210 2.290 1.00 0.00 C ATOM 300 C ILE A 21 1.517 -3.786 0.898 1.00 0.00 C ATOM 301 O ILE A 21 0.711 -3.589 -0.011 1.00 0.00 O ATOM 302 CB ILE A 21 1.107 -5.748 2.473 1.00 0.00 C ATOM 303 CG1 ILE A 21 0.066 -6.509 1.618 1.00 0.00 C ATOM 304 CG2 ILE A 21 0.970 -6.092 3.967 1.00 0.00 C ATOM 305 CD1 ILE A 21 0.326 -8.018 1.532 1.00 0.00 C ATOM 0 H ILE A 21 -1.001 -4.098 1.855 1.00 0.00 H new ATOM 0 HA ILE A 21 1.701 -3.762 3.028 1.00 0.00 H new ATOM 0 HB ILE A 21 2.080 -6.081 2.112 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.927 -6.343 2.037 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.061 -6.092 0.611 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.020 -7.173 4.098 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.780 -5.621 4.525 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.013 -5.726 4.338 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.443 -8.485 0.917 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.304 -8.194 1.085 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.302 -8.449 2.533 1.00 0.00 H new ATOM 317 N CYS A 22 2.827 -3.640 0.708 1.00 0.00 N ATOM 318 CA CYS A 22 3.417 -3.225 -0.569 1.00 0.00 C ATOM 319 C CYS A 22 3.550 -4.428 -1.518 1.00 0.00 C ATOM 320 O CYS A 22 4.186 -5.431 -1.177 1.00 0.00 O ATOM 321 CB CYS A 22 4.762 -2.533 -0.305 1.00 0.00 C ATOM 322 SG CYS A 22 5.427 -1.600 -1.713 1.00 0.00 S ATOM 0 H CYS A 22 3.517 -3.807 1.440 1.00 0.00 H new ATOM 0 HA CYS A 22 2.763 -2.508 -1.066 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.646 -1.855 0.540 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.491 -3.288 -0.010 1.00 0.00 H new ATOM 327 N ARG A 23 2.921 -4.350 -2.696 1.00 0.00 N ATOM 328 CA ARG A 23 2.874 -5.426 -3.699 1.00 0.00 C ATOM 329 C ARG A 23 3.989 -5.277 -4.751 1.00 0.00 C ATOM 330 O ARG A 23 4.655 -4.242 -4.828 1.00 0.00 O ATOM 331 CB ARG A 23 1.474 -5.476 -4.349 1.00 0.00 C ATOM 332 CG ARG A 23 0.289 -5.526 -3.360 1.00 0.00 C ATOM 333 CD ARG A 23 0.393 -6.597 -2.263 1.00 0.00 C ATOM 334 NE ARG A 23 0.515 -7.956 -2.826 1.00 0.00 N ATOM 335 CZ ARG A 23 1.430 -8.878 -2.539 1.00 0.00 C ATOM 336 NH1 ARG A 23 2.416 -8.664 -1.691 1.00 0.00 N ATOM 337 NH2 ARG A 23 1.364 -10.054 -3.122 1.00 0.00 N ATOM 0 H ARG A 23 2.415 -3.514 -2.989 1.00 0.00 H new ATOM 0 HA ARG A 23 3.054 -6.375 -3.195 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.356 -4.600 -4.987 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.423 -6.352 -4.996 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.193 -4.550 -2.884 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.627 -5.696 -3.925 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.257 -6.387 -1.632 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.488 -6.547 -1.623 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.186 -8.220 -3.518 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.500 -7.761 -1.224 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.095 -9.401 -1.502 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.617 -10.252 -3.787 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.060 -10.768 -2.909 1.00 0.00 H new ATOM 351 N GLY A 24 4.182 -6.305 -5.589 1.00 0.00 N ATOM 352 CA GLY A 24 5.295 -6.402 -6.555 1.00 0.00 C ATOM 353 C GLY A 24 5.263 -5.372 -7.692 1.00 0.00 C ATOM 354 O GLY A 24 6.296 -5.114 -8.310 1.00 0.00 O ATOM 0 H GLY A 24 3.558 -7.111 -5.618 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.235 -6.294 -6.014 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.291 -7.401 -6.991 1.00 0.00 H new ATOM 358 N ASN A 25 4.109 -4.745 -7.941 1.00 0.00 N ATOM 359 CA ASN A 25 3.951 -3.613 -8.866 1.00 0.00 C ATOM 360 C ASN A 25 4.418 -2.252 -8.290 1.00 0.00 C ATOM 361 O ASN A 25 4.415 -1.250 -9.012 1.00 0.00 O ATOM 362 CB ASN A 25 2.483 -3.553 -9.337 1.00 0.00 C ATOM 363 CG ASN A 25 1.476 -3.151 -8.257 1.00 0.00 C ATOM 364 OD1 ASN A 25 1.776 -3.093 -7.071 1.00 0.00 O ATOM 365 ND2 ASN A 25 0.245 -2.868 -8.640 1.00 0.00 N ATOM 0 H ASN A 25 3.234 -5.017 -7.493 1.00 0.00 H new ATOM 0 HA ASN A 25 4.612 -3.792 -9.714 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.410 -2.845 -10.163 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.202 -4.530 -9.729 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.456 -2.601 -7.948 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.006 -2.916 -9.628 1.00 0.00 H new ATOM 372 N GLY A 26 4.803 -2.195 -7.006 1.00 0.00 N ATOM 373 CA GLY A 26 5.244 -0.979 -6.307 1.00 0.00 C ATOM 374 C GLY A 26 4.112 -0.174 -5.662 1.00 0.00 C ATOM 375 O GLY A 26 4.332 0.982 -5.302 1.00 0.00 O ATOM 0 H GLY A 26 4.816 -3.020 -6.407 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.961 -1.258 -5.535 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.771 -0.339 -7.014 1.00 0.00 H new ATOM 379 N TYR A 27 2.910 -0.748 -5.532 1.00 0.00 N ATOM 380 CA TYR A 27 1.734 -0.116 -4.914 1.00 0.00 C ATOM 381 C TYR A 27 1.127 -0.945 -3.767 1.00 0.00 C ATOM 382 O TYR A 27 1.305 -2.159 -3.673 1.00 0.00 O ATOM 383 CB TYR A 27 0.673 0.200 -5.985 1.00 0.00 C ATOM 384 CG TYR A 27 0.937 1.469 -6.772 1.00 0.00 C ATOM 385 CD1 TYR A 27 2.000 1.541 -7.693 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.129 2.600 -6.555 1.00 0.00 C ATOM 387 CE1 TYR A 27 2.281 2.748 -8.360 1.00 0.00 C ATOM 388 CE2 TYR A 27 0.388 3.805 -7.231 1.00 0.00 C ATOM 389 CZ TYR A 27 1.472 3.885 -8.135 1.00 0.00 C ATOM 390 OH TYR A 27 1.736 5.057 -8.776 1.00 0.00 O ATOM 0 H TYR A 27 2.721 -1.694 -5.864 1.00 0.00 H new ATOM 0 HA TYR A 27 2.080 0.814 -4.462 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.614 -0.638 -6.679 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.300 0.282 -5.502 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.602 0.666 -7.888 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.698 2.542 -5.863 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.115 2.805 -9.044 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.239 4.667 -7.060 1.00 0.00 H new ATOM 0 HH TYR A 27 1.080 5.733 -8.505 1.00 0.00 H new ATOM 400 N CYS A 28 0.408 -0.266 -2.872 1.00 0.00 N ATOM 401 CA CYS A 28 -0.245 -0.831 -1.689 1.00 0.00 C ATOM 402 C CYS A 28 -1.503 -1.644 -2.044 1.00 0.00 C ATOM 403 O CYS A 28 -2.318 -1.212 -2.864 1.00 0.00 O ATOM 404 CB CYS A 28 -0.586 0.327 -0.738 1.00 0.00 C ATOM 405 SG CYS A 28 0.879 1.240 -0.200 1.00 0.00 S ATOM 0 H CYS A 28 0.258 0.739 -2.956 1.00 0.00 H new ATOM 0 HA CYS A 28 0.436 -1.533 -1.207 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.273 1.011 -1.236 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.106 -0.066 0.136 1.00 0.00 H new ATOM 410 N GLY A 29 -1.673 -2.803 -1.400 1.00 0.00 N ATOM 411 CA GLY A 29 -2.832 -3.694 -1.546 1.00 0.00 C ATOM 412 C GLY A 29 -3.045 -4.610 -0.341 1.00 0.00 C ATOM 413 O GLY A 29 -2.428 -4.441 0.708 1.00 0.00 O ATOM 0 H GLY A 29 -0.984 -3.161 -0.739 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.728 -3.092 -1.699 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.702 -4.305 -2.440 1.00 0.00 H new HETATM 417 N NH2 A 30 -3.926 -5.591 -0.471 1.00 0.00 N TER 420 NH2 A 30