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+ -117:sc= 0.0691 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -174:sc= 0.838 (180deg=0.816) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0.202 K(o=0.2,f=-2.9!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.089 -3.420 12.149 1.00 0.00 N ATOM 2 CA GLY A 1 -7.770 -2.632 10.934 1.00 0.00 C ATOM 3 C GLY A 1 -8.062 -3.401 9.648 1.00 0.00 C ATOM 4 O GLY A 1 -8.273 -4.615 9.679 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.845 -2.945 12.682 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.405 -4.371 11.873 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.241 -3.497 12.746 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.349 -1.708 10.941 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.718 -2.349 10.954 1.00 0.00 H new ATOM 10 N VAL A 2 -8.063 -2.704 8.504 1.00 0.00 N ATOM 11 CA VAL A 2 -8.299 -3.246 7.149 1.00 0.00 C ATOM 12 C VAL A 2 -7.487 -2.424 6.147 1.00 0.00 C ATOM 13 O VAL A 2 -7.072 -1.307 6.457 1.00 0.00 O ATOM 14 CB VAL A 2 -9.796 -3.240 6.733 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.643 -4.222 7.557 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.437 -1.840 6.785 1.00 0.00 C ATOM 0 H VAL A 2 -7.892 -1.699 8.492 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.985 -4.290 7.156 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.791 -3.570 5.694 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.680 -4.176 7.224 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.262 -5.234 7.420 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.588 -3.953 8.612 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.482 -1.907 6.483 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.377 -1.450 7.801 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.906 -1.171 6.108 1.00 0.00 H new ATOM 26 N CYS A 3 -7.251 -2.958 4.947 1.00 0.00 N ATOM 27 CA CYS A 3 -6.663 -2.185 3.849 1.00 0.00 C ATOM 28 C CYS A 3 -7.784 -1.533 3.006 1.00 0.00 C ATOM 29 O CYS A 3 -8.601 -2.277 2.444 1.00 0.00 O ATOM 30 CB CYS A 3 -5.775 -3.112 3.003 1.00 0.00 C ATOM 31 SG CYS A 3 -5.006 -2.360 1.535 1.00 0.00 S ATOM 0 H CYS A 3 -7.459 -3.928 4.709 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.041 -1.381 4.242 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.984 -3.506 3.641 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.376 -3.961 2.679 1.00 0.00 H new ATOM 36 N PRO A 4 -7.867 -0.186 2.916 1.00 0.00 N ATOM 37 CA PRO A 4 -8.876 0.497 2.105 1.00 0.00 C ATOM 38 C PRO A 4 -8.616 0.321 0.602 1.00 0.00 C ATOM 39 O PRO A 4 -7.536 -0.096 0.183 1.00 0.00 O ATOM 40 CB PRO A 4 -8.823 1.970 2.532 1.00 0.00 C ATOM 41 CG PRO A 4 -7.384 2.149 3.005 1.00 0.00 C ATOM 42 CD PRO A 4 -7.072 0.800 3.646 1.00 0.00 C ATOM 0 HA PRO A 4 -9.868 0.076 2.268 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.060 2.637 1.703 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.537 2.184 3.327 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.710 2.370 2.177 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.291 2.968 3.719 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -6.008 0.572 3.577 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -7.330 0.802 4.705 1.00 0.00 H new ATOM 50 N LYS A 5 -9.604 0.680 -0.225 1.00 0.00 N ATOM 51 CA LYS A 5 -9.583 0.554 -1.696 1.00 0.00 C ATOM 52 C LYS A 5 -8.712 1.639 -2.393 1.00 0.00 C ATOM 53 O LYS A 5 -9.025 2.128 -3.482 1.00 0.00 O ATOM 54 CB LYS A 5 -11.048 0.505 -2.183 1.00 0.00 C ATOM 55 CG LYS A 5 -11.210 -0.183 -3.550 1.00 0.00 C ATOM 56 CD LYS A 5 -12.686 -0.226 -3.968 1.00 0.00 C ATOM 57 CE LYS A 5 -12.825 -0.912 -5.333 1.00 0.00 C ATOM 58 NZ LYS A 5 -14.242 -0.969 -5.778 1.00 0.00 N ATOM 0 H LYS A 5 -10.476 1.082 0.120 1.00 0.00 H new ATOM 0 HA LYS A 5 -9.086 -0.372 -1.984 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -11.652 -0.022 -1.444 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -11.437 1.521 -2.247 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -10.630 0.352 -4.302 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -10.812 -1.196 -3.501 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -13.269 -0.764 -3.220 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -13.088 0.786 -4.018 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -12.233 -0.374 -6.073 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -12.421 -1.923 -5.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -14.296 -1.439 -6.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -14.802 -1.504 -5.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -14.620 -0.003 -5.857 1.00 0.00 H new ATOM 72 N ILE A 6 -7.629 2.060 -1.735 1.00 0.00 N ATOM 73 CA ILE A 6 -6.655 3.058 -2.211 1.00 0.00 C ATOM 74 C ILE A 6 -5.649 2.444 -3.203 1.00 0.00 C ATOM 75 O ILE A 6 -5.368 1.243 -3.159 1.00 0.00 O ATOM 76 CB ILE A 6 -5.962 3.717 -0.987 1.00 0.00 C ATOM 77 CG1 ILE A 6 -5.247 5.033 -1.369 1.00 0.00 C ATOM 78 CG2 ILE A 6 -5.004 2.743 -0.268 1.00 0.00 C ATOM 79 CD1 ILE A 6 -4.756 5.846 -0.165 1.00 0.00 C ATOM 0 H ILE A 6 -7.392 1.700 -0.811 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.178 3.835 -2.768 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.752 3.970 -0.280 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.396 4.800 -2.009 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.929 5.648 -1.957 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.542 3.247 0.581 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.563 1.877 0.085 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.229 2.417 -0.961 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.265 6.754 -0.515 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.605 6.112 0.465 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.048 5.251 0.412 1.00 0.00 H new ATOM 91 N LEU A 7 -5.084 3.284 -4.077 1.00 0.00 N ATOM 92 CA LEU A 7 -3.950 2.953 -4.947 1.00 0.00 C ATOM 93 C LEU A 7 -2.803 3.924 -4.624 1.00 0.00 C ATOM 94 O LEU A 7 -2.666 4.988 -5.230 1.00 0.00 O ATOM 95 CB LEU A 7 -4.416 2.977 -6.419 1.00 0.00 C ATOM 96 CG LEU A 7 -3.345 2.536 -7.442 1.00 0.00 C ATOM 97 CD1 LEU A 7 -2.897 1.079 -7.242 1.00 0.00 C ATOM 98 CD2 LEU A 7 -3.901 2.700 -8.864 1.00 0.00 C ATOM 0 H LEU A 7 -5.413 4.241 -4.202 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.571 1.946 -4.774 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.286 2.328 -6.521 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.741 3.987 -6.667 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.472 3.171 -7.289 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.144 0.824 -7.988 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.473 0.962 -6.245 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.755 0.416 -7.351 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.147 2.390 -9.587 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.791 2.082 -8.980 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.160 3.745 -9.035 1.00 0.00 H new ATOM 110 N LYS A 8 -2.004 3.561 -3.614 1.00 0.00 N ATOM 111 CA LYS A 8 -0.898 4.366 -3.074 1.00 0.00 C ATOM 112 C LYS A 8 0.458 3.759 -3.465 1.00 0.00 C ATOM 113 O LYS A 8 0.650 2.554 -3.304 1.00 0.00 O ATOM 114 CB LYS A 8 -1.057 4.440 -1.540 1.00 0.00 C ATOM 115 CG LYS A 8 -0.123 5.498 -0.933 1.00 0.00 C ATOM 116 CD LYS A 8 -0.194 5.537 0.595 1.00 0.00 C ATOM 117 CE LYS A 8 0.686 6.688 1.106 1.00 0.00 C ATOM 118 NZ LYS A 8 0.776 6.708 2.589 1.00 0.00 N ATOM 0 H LYS A 8 -2.112 2.668 -3.132 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.929 5.372 -3.492 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.091 4.678 -1.290 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.840 3.466 -1.102 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.902 5.292 -1.240 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.384 6.479 -1.331 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.225 5.678 0.921 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.146 4.589 1.012 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.687 6.593 0.684 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.280 7.637 0.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.294 7.557 2.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.181 6.722 2.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.279 5.859 2.918 1.00 0.00 H new ATOM 132 N LYS A 9 1.407 4.560 -3.956 1.00 0.00 N ATOM 133 CA LYS A 9 2.772 4.100 -4.272 1.00 0.00 C ATOM 134 C LYS A 9 3.514 3.598 -3.014 1.00 0.00 C ATOM 135 O LYS A 9 3.263 4.078 -1.905 1.00 0.00 O ATOM 136 CB LYS A 9 3.581 5.268 -4.872 1.00 0.00 C ATOM 137 CG LYS A 9 3.113 5.714 -6.262 1.00 0.00 C ATOM 138 CD LYS A 9 3.877 6.964 -6.719 1.00 0.00 C ATOM 139 CE LYS A 9 3.409 7.390 -8.116 1.00 0.00 C ATOM 140 NZ LYS A 9 4.104 8.619 -8.580 1.00 0.00 N ATOM 0 H LYS A 9 1.255 5.550 -4.148 1.00 0.00 H new ATOM 0 HA LYS A 9 2.684 3.276 -4.980 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.526 6.119 -4.193 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.629 4.975 -4.931 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.266 4.907 -6.978 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.044 5.923 -6.241 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.716 7.776 -6.010 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.948 6.760 -6.733 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.591 6.581 -8.823 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.333 7.564 -8.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.761 8.875 -9.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.910 9.398 -7.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.129 8.445 -8.618 1.00 0.00 H new ATOM 154 N CYS A 10 4.481 2.694 -3.189 1.00 0.00 N ATOM 155 CA CYS A 10 5.323 2.183 -2.089 1.00 0.00 C ATOM 156 C CYS A 10 6.655 1.553 -2.525 1.00 0.00 C ATOM 157 O CYS A 10 6.821 1.096 -3.659 1.00 0.00 O ATOM 158 CB CYS A 10 4.520 1.171 -1.250 1.00 0.00 C ATOM 159 SG CYS A 10 4.041 -0.339 -2.127 1.00 0.00 S ATOM 0 H CYS A 10 4.708 2.291 -4.098 1.00 0.00 H new ATOM 0 HA CYS A 10 5.596 3.059 -1.501 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.112 0.894 -0.377 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.619 1.661 -0.882 1.00 0.00 H new ATOM 164 N ARG A 11 7.590 1.512 -1.570 1.00 0.00 N ATOM 165 CA ARG A 11 8.857 0.769 -1.614 1.00 0.00 C ATOM 166 C ARG A 11 8.868 -0.358 -0.562 1.00 0.00 C ATOM 167 O ARG A 11 9.591 -1.344 -0.733 1.00 0.00 O ATOM 168 CB ARG A 11 10.035 1.732 -1.372 1.00 0.00 C ATOM 169 CG ARG A 11 10.186 2.754 -2.510 1.00 0.00 C ATOM 170 CD ARG A 11 11.413 3.648 -2.294 1.00 0.00 C ATOM 171 NE ARG A 11 11.565 4.613 -3.397 1.00 0.00 N ATOM 172 CZ ARG A 11 12.537 5.511 -3.530 1.00 0.00 C ATOM 173 NH1 ARG A 11 13.501 5.633 -2.641 1.00 0.00 N ATOM 174 NH2 ARG A 11 12.550 6.309 -4.576 1.00 0.00 N ATOM 0 H ARG A 11 7.478 2.025 -0.696 1.00 0.00 H new ATOM 0 HA ARG A 11 8.960 0.316 -2.600 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.885 2.258 -0.429 1.00 0.00 H new ATOM 0 HB3 ARG A 11 10.957 1.159 -1.274 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.277 2.231 -3.462 1.00 0.00 H new ATOM 0 HG3 ARG A 11 9.289 3.371 -2.570 1.00 0.00 H new ATOM 0 HD2 ARG A 11 11.316 4.183 -1.349 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.308 3.031 -2.220 1.00 0.00 H new ATOM 0 HE ARG A 11 10.856 4.590 -4.130 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.517 5.028 -1.820 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.232 6.332 -2.774 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.816 6.238 -5.281 1.00 0.00 H new ATOM 0 HH22 ARG A 11 13.294 6.999 -4.682 1.00 0.00 H new ATOM 188 N ARG A 12 8.047 -0.234 0.495 1.00 0.00 N ATOM 189 CA ARG A 12 7.866 -1.207 1.585 1.00 0.00 C ATOM 190 C ARG A 12 6.566 -0.968 2.365 1.00 0.00 C ATOM 191 O ARG A 12 5.882 0.032 2.165 1.00 0.00 O ATOM 192 CB ARG A 12 9.104 -1.212 2.510 1.00 0.00 C ATOM 193 CG ARG A 12 9.333 0.133 3.227 1.00 0.00 C ATOM 194 CD ARG A 12 10.584 0.119 4.117 1.00 0.00 C ATOM 195 NE ARG A 12 11.826 -0.044 3.334 1.00 0.00 N ATOM 196 CZ ARG A 12 12.485 0.899 2.668 1.00 0.00 C ATOM 197 NH1 ARG A 12 12.071 2.150 2.621 1.00 0.00 N ATOM 198 NH2 ARG A 12 13.591 0.588 2.026 1.00 0.00 N ATOM 0 H ARG A 12 7.461 0.592 0.618 1.00 0.00 H new ATOM 0 HA ARG A 12 7.772 -2.197 1.139 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.989 -1.999 3.256 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.988 -1.458 1.921 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.428 0.925 2.485 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.460 0.370 3.836 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.634 1.048 4.685 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.504 -0.692 4.840 1.00 0.00 H new ATOM 0 HE ARG A 12 12.221 -0.984 3.301 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.217 2.423 3.107 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.605 2.845 2.099 1.00 0.00 H new ATOM 0 HH21 ARG A 12 13.937 -0.371 2.042 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.102 1.306 1.513 1.00 0.00 H new ATOM 212 N ASP A 13 6.216 -1.898 3.255 1.00 0.00 N ATOM 213 CA ASP A 13 4.921 -1.922 3.956 1.00 0.00 C ATOM 214 C ASP A 13 4.689 -0.683 4.840 1.00 0.00 C ATOM 215 O ASP A 13 3.547 -0.275 5.047 1.00 0.00 O ATOM 216 CB ASP A 13 4.820 -3.190 4.820 1.00 0.00 C ATOM 217 CG ASP A 13 5.071 -4.485 4.037 1.00 0.00 C ATOM 218 OD1 ASP A 13 4.448 -4.662 2.965 1.00 0.00 O ATOM 219 OD2 ASP A 13 5.897 -5.311 4.493 1.00 0.00 O ATOM 0 H ASP A 13 6.830 -2.669 3.516 1.00 0.00 H new ATOM 0 HA ASP A 13 4.149 -1.918 3.187 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.540 -3.123 5.636 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.829 -3.234 5.272 1.00 0.00 H new ATOM 224 N SER A 14 5.765 -0.057 5.324 1.00 0.00 N ATOM 225 CA SER A 14 5.735 1.174 6.130 1.00 0.00 C ATOM 226 C SER A 14 5.151 2.396 5.388 1.00 0.00 C ATOM 227 O SER A 14 4.749 3.370 6.030 1.00 0.00 O ATOM 228 CB SER A 14 7.159 1.517 6.603 1.00 0.00 C ATOM 229 OG SER A 14 7.803 0.403 7.214 1.00 0.00 O ATOM 0 H SER A 14 6.712 -0.401 5.163 1.00 0.00 H new ATOM 0 HA SER A 14 5.073 0.967 6.971 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.751 1.856 5.753 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.116 2.344 7.312 1.00 0.00 H new ATOM 0 HG SER A 14 8.704 0.662 7.498 1.00 0.00 H new ATOM 235 N ASP A 15 5.079 2.362 4.049 1.00 0.00 N ATOM 236 CA ASP A 15 4.433 3.400 3.230 1.00 0.00 C ATOM 237 C ASP A 15 2.900 3.240 3.173 1.00 0.00 C ATOM 238 O ASP A 15 2.183 4.194 2.862 1.00 0.00 O ATOM 239 CB ASP A 15 4.976 3.330 1.792 1.00 0.00 C ATOM 240 CG ASP A 15 6.498 3.507 1.671 1.00 0.00 C ATOM 241 OD1 ASP A 15 7.044 4.492 2.225 1.00 0.00 O ATOM 242 OD2 ASP A 15 7.131 2.687 0.963 1.00 0.00 O ATOM 0 H ASP A 15 5.474 1.601 3.496 1.00 0.00 H new ATOM 0 HA ASP A 15 4.660 4.359 3.696 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.700 2.368 1.360 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.486 4.099 1.195 1.00 0.00 H new ATOM 247 N CYS A 16 2.391 2.039 3.457 1.00 0.00 N ATOM 248 CA CYS A 16 0.998 1.640 3.231 1.00 0.00 C ATOM 249 C CYS A 16 0.066 1.853 4.445 1.00 0.00 C ATOM 250 O CYS A 16 0.472 1.588 5.584 1.00 0.00 O ATOM 251 CB CYS A 16 1.007 0.191 2.729 1.00 0.00 C ATOM 252 SG CYS A 16 1.908 -0.040 1.174 1.00 0.00 S ATOM 0 H CYS A 16 2.955 1.293 3.864 1.00 0.00 H new ATOM 0 HA CYS A 16 0.564 2.298 2.478 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.452 -0.446 3.494 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.022 -0.143 2.595 1.00 0.00 H new ATOM 257 N PRO A 17 -1.175 2.341 4.216 1.00 0.00 N ATOM 258 CA PRO A 17 -2.076 2.778 5.278 1.00 0.00 C ATOM 259 C PRO A 17 -2.916 1.623 5.838 1.00 0.00 C ATOM 260 O PRO A 17 -3.197 0.647 5.142 1.00 0.00 O ATOM 261 CB PRO A 17 -2.947 3.840 4.607 1.00 0.00 C ATOM 262 CG PRO A 17 -3.136 3.283 3.200 1.00 0.00 C ATOM 263 CD PRO A 17 -1.755 2.694 2.917 1.00 0.00 C ATOM 0 HA PRO A 17 -1.536 3.164 6.143 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.899 3.967 5.123 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.459 4.814 4.594 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.920 2.527 3.160 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.405 4.060 2.484 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.832 1.816 2.276 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.126 3.415 2.395 1.00 0.00 H new ATOM 271 N GLY A 18 -3.341 1.736 7.102 1.00 0.00 N ATOM 272 CA GLY A 18 -4.178 0.725 7.760 1.00 0.00 C ATOM 273 C GLY A 18 -3.469 -0.630 7.838 1.00 0.00 C ATOM 274 O GLY A 18 -2.362 -0.727 8.371 1.00 0.00 O ATOM 0 H GLY A 18 -3.114 2.532 7.698 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.433 1.061 8.765 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.115 0.615 7.213 1.00 0.00 H new ATOM 278 N ALA A 19 -4.108 -1.671 7.292 1.00 0.00 N ATOM 279 CA ALA A 19 -3.540 -3.020 7.159 1.00 0.00 C ATOM 280 C ALA A 19 -2.952 -3.317 5.759 1.00 0.00 C ATOM 281 O ALA A 19 -2.615 -4.468 5.470 1.00 0.00 O ATOM 282 CB ALA A 19 -4.618 -4.038 7.562 1.00 0.00 C ATOM 0 H ALA A 19 -5.056 -1.599 6.922 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.683 -3.097 7.828 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.217 -5.048 7.471 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.920 -3.859 8.594 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.483 -3.930 6.908 1.00 0.00 H new ATOM 288 N CYS A 20 -2.836 -2.317 4.870 1.00 0.00 N ATOM 289 CA CYS A 20 -2.218 -2.495 3.544 1.00 0.00 C ATOM 290 C CYS A 20 -0.734 -2.898 3.643 1.00 0.00 C ATOM 291 O CYS A 20 -0.002 -2.444 4.525 1.00 0.00 O ATOM 292 CB CYS A 20 -2.364 -1.227 2.689 1.00 0.00 C ATOM 293 SG CYS A 20 -4.040 -0.707 2.227 1.00 0.00 S ATOM 0 H CYS A 20 -3.165 -1.368 5.048 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.753 -3.311 3.058 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.894 -0.404 3.228 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.794 -1.374 1.772 1.00 0.00 H new ATOM 298 N ILE A 21 -0.282 -3.708 2.685 1.00 0.00 N ATOM 299 CA ILE A 21 1.114 -4.139 2.486 1.00 0.00 C ATOM 300 C ILE A 21 1.585 -3.744 1.081 1.00 0.00 C ATOM 301 O ILE A 21 0.772 -3.586 0.169 1.00 0.00 O ATOM 302 CB ILE A 21 1.256 -5.665 2.723 1.00 0.00 C ATOM 303 CG1 ILE A 21 0.256 -6.501 1.891 1.00 0.00 C ATOM 304 CG2 ILE A 21 1.128 -5.963 4.228 1.00 0.00 C ATOM 305 CD1 ILE A 21 0.583 -7.999 1.860 1.00 0.00 C ATOM 0 H ILE A 21 -0.909 -4.106 1.986 1.00 0.00 H new ATOM 0 HA ILE A 21 1.749 -3.636 3.215 1.00 0.00 H new ATOM 0 HB ILE A 21 2.245 -5.966 2.378 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.746 -6.365 2.299 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.239 -6.120 0.870 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.228 -7.035 4.396 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.912 -5.436 4.771 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.153 -5.629 4.583 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.161 -8.521 1.258 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.571 -8.147 1.424 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.571 -8.395 2.875 1.00 0.00 H new ATOM 317 N CYS A 22 2.890 -3.582 0.877 1.00 0.00 N ATOM 318 CA CYS A 22 3.449 -3.218 -0.427 1.00 0.00 C ATOM 319 C CYS A 22 3.492 -4.439 -1.362 1.00 0.00 C ATOM 320 O CYS A 22 3.936 -5.520 -0.960 1.00 0.00 O ATOM 321 CB CYS A 22 4.829 -2.576 -0.234 1.00 0.00 C ATOM 322 SG CYS A 22 5.474 -1.726 -1.702 1.00 0.00 S ATOM 0 H CYS A 22 3.591 -3.699 1.609 1.00 0.00 H new ATOM 0 HA CYS A 22 2.805 -2.482 -0.909 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.772 -1.862 0.588 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.537 -3.349 0.063 1.00 0.00 H new ATOM 327 N ARG A 23 2.990 -4.293 -2.594 1.00 0.00 N ATOM 328 CA ARG A 23 2.924 -5.362 -3.605 1.00 0.00 C ATOM 329 C ARG A 23 3.981 -5.175 -4.709 1.00 0.00 C ATOM 330 O ARG A 23 4.592 -4.111 -4.832 1.00 0.00 O ATOM 331 CB ARG A 23 1.499 -5.459 -4.191 1.00 0.00 C ATOM 332 CG ARG A 23 0.352 -5.493 -3.162 1.00 0.00 C ATOM 333 CD ARG A 23 0.522 -6.461 -1.979 1.00 0.00 C ATOM 334 NE ARG A 23 0.748 -7.852 -2.411 1.00 0.00 N ATOM 335 CZ ARG A 23 1.739 -8.664 -2.051 1.00 0.00 C ATOM 336 NH1 ARG A 23 2.762 -8.272 -1.317 1.00 0.00 N ATOM 337 NH2 ARG A 23 1.716 -9.919 -2.446 1.00 0.00 N ATOM 0 H ARG A 23 2.608 -3.407 -2.926 1.00 0.00 H new ATOM 0 HA ARG A 23 3.155 -6.306 -3.111 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.341 -4.609 -4.855 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.439 -6.358 -4.804 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.221 -4.487 -2.764 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.569 -5.752 -3.685 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.361 -6.134 -1.365 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.367 -6.420 -1.350 1.00 0.00 H new ATOM 0 HE ARG A 23 0.064 -8.238 -3.063 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.820 -7.305 -0.997 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.496 -8.936 -1.069 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.945 -10.259 -3.021 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.469 -10.552 -2.177 1.00 0.00 H new ATOM 351 N GLY A 24 4.187 -6.209 -5.535 1.00 0.00 N ATOM 352 CA GLY A 24 5.271 -6.284 -6.535 1.00 0.00 C ATOM 353 C GLY A 24 5.164 -5.288 -7.696 1.00 0.00 C ATOM 354 O GLY A 24 6.161 -5.024 -8.367 1.00 0.00 O ATOM 0 H GLY A 24 3.593 -7.038 -5.530 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.222 -6.124 -6.028 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.295 -7.293 -6.945 1.00 0.00 H new ATOM 358 N ASN A 25 3.986 -4.691 -7.905 1.00 0.00 N ATOM 359 CA ASN A 25 3.765 -3.581 -8.844 1.00 0.00 C ATOM 360 C ASN A 25 4.273 -2.209 -8.333 1.00 0.00 C ATOM 361 O ASN A 25 4.247 -1.230 -9.085 1.00 0.00 O ATOM 362 CB ASN A 25 2.271 -3.525 -9.216 1.00 0.00 C ATOM 363 CG ASN A 25 1.339 -3.089 -8.083 1.00 0.00 C ATOM 364 OD1 ASN A 25 1.709 -3.033 -6.917 1.00 0.00 O ATOM 365 ND2 ASN A 25 0.096 -2.772 -8.397 1.00 0.00 N ATOM 0 H ASN A 25 3.137 -4.972 -7.414 1.00 0.00 H new ATOM 0 HA ASN A 25 4.365 -3.785 -9.731 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.146 -2.839 -10.054 1.00 0.00 H new ATOM 0 HB3 ASN A 25 1.961 -4.511 -9.562 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.556 -2.481 -7.668 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.212 -2.819 -9.368 1.00 0.00 H new ATOM 372 N GLY A 26 4.720 -2.117 -7.070 1.00 0.00 N ATOM 373 CA GLY A 26 5.199 -0.881 -6.432 1.00 0.00 C ATOM 374 C GLY A 26 4.093 -0.051 -5.773 1.00 0.00 C ATOM 375 O GLY A 26 4.284 1.146 -5.559 1.00 0.00 O ATOM 0 H GLY A 26 4.759 -2.924 -6.447 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.944 -1.138 -5.679 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.701 -0.269 -7.181 1.00 0.00 H new ATOM 379 N TYR A 27 2.934 -0.650 -5.479 1.00 0.00 N ATOM 380 CA TYR A 27 1.791 -0.007 -4.814 1.00 0.00 C ATOM 381 C TYR A 27 1.201 -0.869 -3.678 1.00 0.00 C ATOM 382 O TYR A 27 1.390 -2.084 -3.614 1.00 0.00 O ATOM 383 CB TYR A 27 0.696 0.338 -5.839 1.00 0.00 C ATOM 384 CG TYR A 27 0.954 1.540 -6.724 1.00 0.00 C ATOM 385 CD1 TYR A 27 1.937 1.493 -7.729 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.174 2.700 -6.567 1.00 0.00 C ATOM 387 CE1 TYR A 27 2.170 2.611 -8.546 1.00 0.00 C ATOM 388 CE2 TYR A 27 0.373 3.810 -7.406 1.00 0.00 C ATOM 389 CZ TYR A 27 1.365 3.765 -8.412 1.00 0.00 C ATOM 390 OH TYR A 27 1.553 4.833 -9.234 1.00 0.00 O ATOM 0 H TYR A 27 2.758 -1.629 -5.704 1.00 0.00 H new ATOM 0 HA TYR A 27 2.167 0.910 -4.360 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.542 -0.531 -6.479 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.236 0.505 -5.299 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.515 0.592 -7.873 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.582 2.738 -5.797 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.965 2.589 -9.277 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.231 4.696 -7.282 1.00 0.00 H new ATOM 0 HH TYR A 27 0.913 5.539 -9.004 1.00 0.00 H new ATOM 400 N CYS A 28 0.486 -0.220 -2.759 1.00 0.00 N ATOM 401 CA CYS A 28 -0.151 -0.830 -1.585 1.00 0.00 C ATOM 402 C CYS A 28 -1.391 -1.662 -1.956 1.00 0.00 C ATOM 403 O CYS A 28 -2.208 -1.240 -2.780 1.00 0.00 O ATOM 404 CB CYS A 28 -0.515 0.297 -0.606 1.00 0.00 C ATOM 405 SG CYS A 28 0.932 1.243 -0.070 1.00 0.00 S ATOM 0 H CYS A 28 0.327 0.786 -2.812 1.00 0.00 H new ATOM 0 HA CYS A 28 0.547 -1.527 -1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.229 0.970 -1.081 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.010 -0.130 0.266 1.00 0.00 H new ATOM 410 N GLY A 29 -1.545 -2.828 -1.320 1.00 0.00 N ATOM 411 CA GLY A 29 -2.697 -3.729 -1.467 1.00 0.00 C ATOM 412 C GLY A 29 -2.910 -4.646 -0.261 1.00 0.00 C ATOM 413 O GLY A 29 -2.287 -4.484 0.785 1.00 0.00 O ATOM 0 H GLY A 29 -0.848 -3.184 -0.666 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.596 -3.134 -1.625 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.559 -4.340 -2.359 1.00 0.00 H new HETATM 417 N NH2 A 30 -3.798 -5.620 -0.388 1.00 0.00 N TER 420 NH2 A 30