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+ -119:sc= 0.0716 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 152:sc= 1.35 (180deg=0.728) 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= 0.22 K(o=0.22,f=-2.9!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.465 -3.873 11.826 1.00 0.00 N ATOM 2 CA GLY A 1 -8.103 -3.017 10.671 1.00 0.00 C ATOM 3 C GLY A 1 -8.352 -3.705 9.333 1.00 0.00 C ATOM 4 O GLY A 1 -8.694 -4.889 9.288 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.214 -3.411 12.380 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.806 -4.793 11.482 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.629 -4.016 12.427 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.679 -2.093 10.713 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.051 -2.741 10.743 1.00 0.00 H new ATOM 10 N VAL A 2 -8.173 -2.975 8.225 1.00 0.00 N ATOM 11 CA VAL A 2 -8.381 -3.440 6.837 1.00 0.00 C ATOM 12 C VAL A 2 -7.725 -2.459 5.865 1.00 0.00 C ATOM 13 O VAL A 2 -7.675 -1.261 6.137 1.00 0.00 O ATOM 14 CB VAL A 2 -9.883 -3.651 6.506 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.717 -2.357 6.568 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.095 -4.333 5.144 1.00 0.00 C ATOM 0 H VAL A 2 -7.867 -2.003 8.267 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.908 -4.416 6.730 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.242 -4.314 7.293 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.756 -2.582 6.325 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.662 -1.936 7.572 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.324 -1.636 5.851 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.162 -4.457 4.961 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.661 -3.716 4.357 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.612 -5.310 5.147 1.00 0.00 H new ATOM 26 N CYS A 3 -7.211 -2.961 4.741 1.00 0.00 N ATOM 27 CA CYS A 3 -6.682 -2.109 3.671 1.00 0.00 C ATOM 28 C CYS A 3 -7.832 -1.632 2.751 1.00 0.00 C ATOM 29 O CYS A 3 -8.496 -2.485 2.145 1.00 0.00 O ATOM 30 CB CYS A 3 -5.614 -2.880 2.882 1.00 0.00 C ATOM 31 SG CYS A 3 -4.821 -1.935 1.545 1.00 0.00 S ATOM 0 H CYS A 3 -7.149 -3.960 4.546 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.216 -1.224 4.103 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.844 -3.218 3.575 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.072 -3.772 2.455 1.00 0.00 H new ATOM 36 N PRO A 4 -8.101 -0.312 2.644 1.00 0.00 N ATOM 37 CA PRO A 4 -9.179 0.226 1.811 1.00 0.00 C ATOM 38 C PRO A 4 -8.869 0.108 0.311 1.00 0.00 C ATOM 39 O PRO A 4 -7.759 -0.238 -0.092 1.00 0.00 O ATOM 40 CB PRO A 4 -9.357 1.682 2.262 1.00 0.00 C ATOM 41 CG PRO A 4 -7.975 2.066 2.781 1.00 0.00 C ATOM 42 CD PRO A 4 -7.475 0.765 3.402 1.00 0.00 C ATOM 0 HA PRO A 4 -10.101 -0.340 1.939 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.668 2.323 1.437 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.116 1.772 3.039 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -7.322 2.408 1.978 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.027 2.871 3.514 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -6.388 0.699 3.347 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -7.745 0.707 4.456 1.00 0.00 H new ATOM 50 N LYS A 5 -9.861 0.426 -0.529 1.00 0.00 N ATOM 51 CA LYS A 5 -9.822 0.307 -2.002 1.00 0.00 C ATOM 52 C LYS A 5 -8.997 1.419 -2.701 1.00 0.00 C ATOM 53 O LYS A 5 -9.336 1.889 -3.792 1.00 0.00 O ATOM 54 CB LYS A 5 -11.272 0.212 -2.528 1.00 0.00 C ATOM 55 CG LYS A 5 -12.022 -1.022 -1.996 1.00 0.00 C ATOM 56 CD LYS A 5 -13.424 -1.117 -2.613 1.00 0.00 C ATOM 57 CE LYS A 5 -14.152 -2.355 -2.073 1.00 0.00 C ATOM 58 NZ LYS A 5 -15.516 -2.486 -2.650 1.00 0.00 N ATOM 0 H LYS A 5 -10.753 0.789 -0.193 1.00 0.00 H new ATOM 0 HA LYS A 5 -9.285 -0.607 -2.257 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -11.816 1.112 -2.243 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -11.257 0.180 -3.617 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -11.456 -1.924 -2.227 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -12.101 -0.965 -0.910 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -13.995 -0.218 -2.379 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -13.349 -1.174 -3.699 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -13.572 -3.248 -2.304 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -14.221 -2.292 -0.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -15.977 -3.334 -2.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -16.078 -1.645 -2.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -15.449 -2.571 -3.684 1.00 0.00 H new ATOM 72 N ILE A 6 -7.918 1.868 -2.056 1.00 0.00 N ATOM 73 CA ILE A 6 -6.973 2.890 -2.547 1.00 0.00 C ATOM 74 C ILE A 6 -5.971 2.312 -3.566 1.00 0.00 C ATOM 75 O ILE A 6 -5.826 1.093 -3.696 1.00 0.00 O ATOM 76 CB ILE A 6 -6.235 3.564 -1.358 1.00 0.00 C ATOM 77 CG1 ILE A 6 -5.368 2.560 -0.556 1.00 0.00 C ATOM 78 CG2 ILE A 6 -7.253 4.304 -0.469 1.00 0.00 C ATOM 79 CD1 ILE A 6 -4.492 3.209 0.520 1.00 0.00 C ATOM 0 H ILE A 6 -7.662 1.516 -1.133 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.554 3.649 -3.071 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.533 4.296 -1.758 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.023 1.828 -0.083 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.728 2.014 -1.250 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.733 4.776 0.364 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.763 5.067 -1.057 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.984 3.593 -0.084 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.917 2.439 1.035 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.810 3.920 0.054 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.125 3.731 1.238 1.00 0.00 H new ATOM 91 N LEU A 7 -5.237 3.199 -4.248 1.00 0.00 N ATOM 92 CA LEU A 7 -4.092 2.864 -5.099 1.00 0.00 C ATOM 93 C LEU A 7 -2.964 3.874 -4.824 1.00 0.00 C ATOM 94 O LEU A 7 -2.848 4.911 -5.477 1.00 0.00 O ATOM 95 CB LEU A 7 -4.557 2.804 -6.572 1.00 0.00 C ATOM 96 CG LEU A 7 -3.485 2.327 -7.575 1.00 0.00 C ATOM 97 CD1 LEU A 7 -3.015 0.888 -7.302 1.00 0.00 C ATOM 98 CD2 LEU A 7 -4.047 2.411 -9.000 1.00 0.00 C ATOM 0 H LEU A 7 -5.430 4.200 -4.221 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.685 1.878 -4.874 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.418 2.138 -6.639 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.897 3.796 -6.871 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.621 2.981 -7.459 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.262 0.606 -8.037 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.586 0.829 -6.302 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.864 0.208 -7.373 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.291 2.075 -9.710 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.929 1.776 -9.081 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.320 3.442 -9.223 1.00 0.00 H new ATOM 110 N LYS A 8 -2.154 3.568 -3.806 1.00 0.00 N ATOM 111 CA LYS A 8 -1.046 4.400 -3.308 1.00 0.00 C ATOM 112 C LYS A 8 0.310 3.778 -3.683 1.00 0.00 C ATOM 113 O LYS A 8 0.500 2.582 -3.469 1.00 0.00 O ATOM 114 CB LYS A 8 -1.190 4.511 -1.773 1.00 0.00 C ATOM 115 CG LYS A 8 -0.183 5.506 -1.173 1.00 0.00 C ATOM 116 CD LYS A 8 -0.033 5.376 0.345 1.00 0.00 C ATOM 117 CE LYS A 8 1.097 6.291 0.848 1.00 0.00 C ATOM 118 NZ LYS A 8 2.451 5.757 0.527 1.00 0.00 N ATOM 0 H LYS A 8 -2.254 2.698 -3.282 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.086 5.390 -3.762 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.204 4.826 -1.525 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.043 3.529 -1.323 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.790 5.355 -1.641 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.498 6.521 -1.414 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.970 5.641 0.834 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.183 4.341 0.609 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.985 7.279 0.402 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.006 6.416 1.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.123 6.546 0.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.764 5.123 1.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.413 5.230 -0.368 1.00 0.00 H new ATOM 132 N LYS A 9 1.275 4.558 -4.180 1.00 0.00 N ATOM 133 CA LYS A 9 2.661 4.091 -4.396 1.00 0.00 C ATOM 134 C LYS A 9 3.335 3.653 -3.078 1.00 0.00 C ATOM 135 O LYS A 9 3.003 4.167 -2.004 1.00 0.00 O ATOM 136 CB LYS A 9 3.500 5.232 -5.008 1.00 0.00 C ATOM 137 CG LYS A 9 3.132 5.579 -6.454 1.00 0.00 C ATOM 138 CD LYS A 9 3.977 6.753 -6.963 1.00 0.00 C ATOM 139 CE LYS A 9 3.618 7.074 -8.420 1.00 0.00 C ATOM 140 NZ LYS A 9 4.438 8.190 -8.959 1.00 0.00 N ATOM 0 H LYS A 9 1.124 5.531 -4.446 1.00 0.00 H new ATOM 0 HA LYS A 9 2.613 3.233 -5.067 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.384 6.124 -4.392 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.553 4.954 -4.970 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.287 4.709 -7.092 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.074 5.834 -6.514 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.808 7.630 -6.338 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.036 6.507 -6.888 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.765 6.186 -9.034 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.562 7.335 -8.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.165 8.376 -9.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.279 9.045 -8.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.445 7.931 -8.921 1.00 0.00 H new ATOM 154 N CYS A 10 4.332 2.768 -3.157 1.00 0.00 N ATOM 155 CA CYS A 10 5.125 2.340 -1.988 1.00 0.00 C ATOM 156 C CYS A 10 6.553 1.858 -2.294 1.00 0.00 C ATOM 157 O CYS A 10 6.844 1.300 -3.354 1.00 0.00 O ATOM 158 CB CYS A 10 4.353 1.267 -1.202 1.00 0.00 C ATOM 159 SG CYS A 10 3.949 -0.243 -2.124 1.00 0.00 S ATOM 0 H CYS A 10 4.617 2.325 -4.030 1.00 0.00 H new ATOM 0 HA CYS A 10 5.263 3.240 -1.389 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.941 0.990 -0.327 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.425 1.707 -0.837 1.00 0.00 H new ATOM 164 N ARG A 11 7.426 2.055 -1.296 1.00 0.00 N ATOM 165 CA ARG A 11 8.799 1.521 -1.207 1.00 0.00 C ATOM 166 C ARG A 11 8.896 0.224 -0.373 1.00 0.00 C ATOM 167 O ARG A 11 9.806 -0.576 -0.602 1.00 0.00 O ATOM 168 CB ARG A 11 9.744 2.617 -0.660 1.00 0.00 C ATOM 169 CG ARG A 11 9.216 3.340 0.593 1.00 0.00 C ATOM 170 CD ARG A 11 10.212 4.351 1.168 1.00 0.00 C ATOM 171 NE ARG A 11 9.561 5.163 2.212 1.00 0.00 N ATOM 172 CZ ARG A 11 10.145 5.889 3.155 1.00 0.00 C ATOM 173 NH1 ARG A 11 11.454 5.961 3.283 1.00 0.00 N ATOM 174 NH2 ARG A 11 9.387 6.563 3.991 1.00 0.00 N ATOM 0 H ARG A 11 7.183 2.622 -0.483 1.00 0.00 H new ATOM 0 HA ARG A 11 9.109 1.242 -2.214 1.00 0.00 H new ATOM 0 HB2 ARG A 11 10.708 2.166 -0.426 1.00 0.00 H new ATOM 0 HB3 ARG A 11 9.919 3.354 -1.444 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.288 3.855 0.344 1.00 0.00 H new ATOM 0 HG3 ARG A 11 8.976 2.601 1.357 1.00 0.00 H new ATOM 0 HD2 ARG A 11 11.073 3.829 1.586 1.00 0.00 H new ATOM 0 HD3 ARG A 11 10.586 4.997 0.374 1.00 0.00 H new ATOM 0 HE ARG A 11 8.541 5.167 2.208 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.058 5.446 2.642 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.863 6.532 4.023 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.371 6.521 3.906 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.814 7.128 4.725 1.00 0.00 H new ATOM 188 N ARG A 12 7.957 0.010 0.566 1.00 0.00 N ATOM 189 CA ARG A 12 7.839 -1.138 1.491 1.00 0.00 C ATOM 190 C ARG A 12 6.550 -1.055 2.319 1.00 0.00 C ATOM 191 O ARG A 12 5.840 -0.055 2.257 1.00 0.00 O ATOM 192 CB ARG A 12 9.085 -1.273 2.403 1.00 0.00 C ATOM 193 CG ARG A 12 9.337 -0.033 3.282 1.00 0.00 C ATOM 194 CD ARG A 12 10.439 -0.291 4.315 1.00 0.00 C ATOM 195 NE ARG A 12 10.685 0.909 5.135 1.00 0.00 N ATOM 196 CZ ARG A 12 11.306 0.949 6.310 1.00 0.00 C ATOM 197 NH1 ARG A 12 11.804 -0.132 6.876 1.00 0.00 N ATOM 198 NH2 ARG A 12 11.440 2.097 6.939 1.00 0.00 N ATOM 0 H ARG A 12 7.204 0.683 0.711 1.00 0.00 H new ATOM 0 HA ARG A 12 7.786 -2.040 0.881 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.963 -2.146 3.045 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.963 -1.454 1.782 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.618 0.810 2.651 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.415 0.245 3.793 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.152 -1.123 4.958 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.358 -0.583 3.807 1.00 0.00 H new ATOM 0 HE ARG A 12 10.345 1.796 4.764 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.719 -1.036 6.411 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.274 -0.065 7.779 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.068 2.952 6.525 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.916 2.132 7.841 1.00 0.00 H new ATOM 212 N ASP A 13 6.250 -2.091 3.103 1.00 0.00 N ATOM 213 CA ASP A 13 5.004 -2.212 3.879 1.00 0.00 C ATOM 214 C ASP A 13 4.821 -1.074 4.897 1.00 0.00 C ATOM 215 O ASP A 13 3.704 -0.616 5.128 1.00 0.00 O ATOM 216 CB ASP A 13 4.984 -3.558 4.621 1.00 0.00 C ATOM 217 CG ASP A 13 5.217 -4.760 3.698 1.00 0.00 C ATOM 218 OD1 ASP A 13 4.438 -4.921 2.732 1.00 0.00 O ATOM 219 OD2 ASP A 13 6.184 -5.522 3.934 1.00 0.00 O ATOM 0 H ASP A 13 6.875 -2.888 3.222 1.00 0.00 H new ATOM 0 HA ASP A 13 4.181 -2.150 3.167 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.750 -3.550 5.396 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.024 -3.674 5.123 1.00 0.00 H new ATOM 224 N SER A 14 5.924 -0.576 5.464 1.00 0.00 N ATOM 225 CA SER A 14 5.952 0.563 6.398 1.00 0.00 C ATOM 226 C SER A 14 5.498 1.894 5.759 1.00 0.00 C ATOM 227 O SER A 14 5.180 2.848 6.474 1.00 0.00 O ATOM 228 CB SER A 14 7.383 0.739 6.941 1.00 0.00 C ATOM 229 OG SER A 14 7.968 -0.487 7.371 1.00 0.00 O ATOM 0 H SER A 14 6.851 -0.962 5.283 1.00 0.00 H new ATOM 0 HA SER A 14 5.246 0.330 7.195 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.008 1.182 6.166 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.366 1.440 7.776 1.00 0.00 H new ATOM 0 HG SER A 14 8.874 -0.318 7.704 1.00 0.00 H new ATOM 235 N ASP A 15 5.463 1.972 4.422 1.00 0.00 N ATOM 236 CA ASP A 15 5.016 3.135 3.644 1.00 0.00 C ATOM 237 C ASP A 15 3.519 3.054 3.265 1.00 0.00 C ATOM 238 O ASP A 15 2.952 4.019 2.751 1.00 0.00 O ATOM 239 CB ASP A 15 5.910 3.232 2.397 1.00 0.00 C ATOM 240 CG ASP A 15 5.955 4.648 1.811 1.00 0.00 C ATOM 241 OD1 ASP A 15 6.694 5.493 2.370 1.00 0.00 O ATOM 242 OD2 ASP A 15 5.311 4.884 0.763 1.00 0.00 O ATOM 0 H ASP A 15 5.757 1.196 3.829 1.00 0.00 H new ATOM 0 HA ASP A 15 5.111 4.035 4.251 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.921 2.917 2.654 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.544 2.540 1.638 1.00 0.00 H new ATOM 247 N CYS A 16 2.868 1.913 3.519 1.00 0.00 N ATOM 248 CA CYS A 16 1.442 1.669 3.265 1.00 0.00 C ATOM 249 C CYS A 16 0.564 1.930 4.508 1.00 0.00 C ATOM 250 O CYS A 16 0.964 1.578 5.626 1.00 0.00 O ATOM 251 CB CYS A 16 1.275 0.251 2.709 1.00 0.00 C ATOM 252 SG CYS A 16 1.953 0.050 1.045 1.00 0.00 S ATOM 0 H CYS A 16 3.338 1.102 3.923 1.00 0.00 H new ATOM 0 HA CYS A 16 1.088 2.383 2.521 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.764 -0.455 3.381 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.215 -0.004 2.695 1.00 0.00 H new ATOM 257 N PRO A 17 -0.620 2.559 4.332 1.00 0.00 N ATOM 258 CA PRO A 17 -1.431 3.054 5.438 1.00 0.00 C ATOM 259 C PRO A 17 -2.322 1.959 6.039 1.00 0.00 C ATOM 260 O PRO A 17 -2.754 1.040 5.344 1.00 0.00 O ATOM 261 CB PRO A 17 -2.245 4.189 4.818 1.00 0.00 C ATOM 262 CG PRO A 17 -2.526 3.678 3.410 1.00 0.00 C ATOM 263 CD PRO A 17 -1.197 3.012 3.063 1.00 0.00 C ATOM 0 HA PRO A 17 -0.825 3.392 6.279 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.166 4.375 5.371 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.687 5.125 4.804 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.357 2.973 3.387 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.773 4.486 2.721 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.348 2.173 2.383 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.530 3.713 2.561 1.00 0.00 H new ATOM 271 N GLY A 18 -2.611 2.062 7.342 1.00 0.00 N ATOM 272 CA GLY A 18 -3.483 1.118 8.051 1.00 0.00 C ATOM 273 C GLY A 18 -2.926 -0.308 8.024 1.00 0.00 C ATOM 274 O GLY A 18 -1.794 -0.547 8.449 1.00 0.00 O ATOM 0 H GLY A 18 -2.245 2.806 7.936 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.602 1.441 9.085 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.474 1.129 7.597 1.00 0.00 H new ATOM 278 N ALA A 19 -3.728 -1.252 7.519 1.00 0.00 N ATOM 279 CA ALA A 19 -3.350 -2.659 7.341 1.00 0.00 C ATOM 280 C ALA A 19 -2.794 -2.989 5.934 1.00 0.00 C ATOM 281 O ALA A 19 -2.525 -4.157 5.644 1.00 0.00 O ATOM 282 CB ALA A 19 -4.573 -3.520 7.689 1.00 0.00 C ATOM 0 H ALA A 19 -4.681 -1.054 7.215 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.519 -2.880 8.011 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.323 -4.574 7.566 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.866 -3.335 8.722 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.399 -3.263 7.026 1.00 0.00 H new ATOM 288 N CYS A 20 -2.635 -1.998 5.043 1.00 0.00 N ATOM 289 CA CYS A 20 -2.079 -2.209 3.696 1.00 0.00 C ATOM 290 C CYS A 20 -0.616 -2.694 3.726 1.00 0.00 C ATOM 291 O CYS A 20 0.182 -2.274 4.567 1.00 0.00 O ATOM 292 CB CYS A 20 -2.209 -0.932 2.851 1.00 0.00 C ATOM 293 SG CYS A 20 -3.894 -0.372 2.467 1.00 0.00 S ATOM 0 H CYS A 20 -2.888 -1.029 5.235 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.665 -3.003 3.233 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.694 -0.126 3.373 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.681 -1.092 1.911 1.00 0.00 H new ATOM 298 N ILE A 21 -0.260 -3.538 2.757 1.00 0.00 N ATOM 299 CA ILE A 21 1.096 -4.055 2.491 1.00 0.00 C ATOM 300 C ILE A 21 1.545 -3.652 1.080 1.00 0.00 C ATOM 301 O ILE A 21 0.710 -3.420 0.204 1.00 0.00 O ATOM 302 CB ILE A 21 1.144 -5.593 2.684 1.00 0.00 C ATOM 303 CG1 ILE A 21 0.062 -6.340 1.869 1.00 0.00 C ATOM 304 CG2 ILE A 21 1.047 -5.922 4.185 1.00 0.00 C ATOM 305 CD1 ILE A 21 0.289 -7.854 1.787 1.00 0.00 C ATOM 0 H ILE A 21 -0.944 -3.904 2.095 1.00 0.00 H new ATOM 0 HA ILE A 21 1.790 -3.614 3.207 1.00 0.00 H new ATOM 0 HB ILE A 21 2.098 -5.948 2.295 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.913 -6.151 2.318 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.033 -5.931 0.859 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.080 -7.003 4.324 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.883 -5.462 4.713 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.109 -5.534 4.583 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.509 -8.310 1.201 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.249 -8.053 1.311 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.288 -8.277 2.792 1.00 0.00 H new ATOM 317 N CYS A 22 2.850 -3.562 0.835 1.00 0.00 N ATOM 318 CA CYS A 22 3.397 -3.171 -0.469 1.00 0.00 C ATOM 319 C CYS A 22 3.466 -4.385 -1.411 1.00 0.00 C ATOM 320 O CYS A 22 4.063 -5.412 -1.073 1.00 0.00 O ATOM 321 CB CYS A 22 4.769 -2.507 -0.267 1.00 0.00 C ATOM 322 SG CYS A 22 5.407 -1.607 -1.707 1.00 0.00 S ATOM 0 H CYS A 22 3.564 -3.758 1.536 1.00 0.00 H new ATOM 0 HA CYS A 22 2.739 -2.444 -0.944 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.701 -1.816 0.573 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.490 -3.276 0.010 1.00 0.00 H new ATOM 327 N ARG A 23 2.821 -4.288 -2.580 1.00 0.00 N ATOM 328 CA ARG A 23 2.716 -5.370 -3.572 1.00 0.00 C ATOM 329 C ARG A 23 3.801 -5.257 -4.658 1.00 0.00 C ATOM 330 O ARG A 23 4.487 -4.238 -4.768 1.00 0.00 O ATOM 331 CB ARG A 23 1.296 -5.394 -4.174 1.00 0.00 C ATOM 332 CG ARG A 23 0.145 -5.405 -3.146 1.00 0.00 C ATOM 333 CD ARG A 23 0.265 -6.450 -2.027 1.00 0.00 C ATOM 334 NE ARG A 23 0.357 -7.824 -2.557 1.00 0.00 N ATOM 335 CZ ARG A 23 1.271 -8.748 -2.274 1.00 0.00 C ATOM 336 NH1 ARG A 23 2.290 -8.521 -1.469 1.00 0.00 N ATOM 337 NH2 ARG A 23 1.169 -9.941 -2.818 1.00 0.00 N ATOM 0 H ARG A 23 2.345 -3.434 -2.871 1.00 0.00 H new ATOM 0 HA ARG A 23 2.889 -6.320 -3.067 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.177 -4.523 -4.818 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.203 -6.275 -4.809 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.079 -4.417 -2.690 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.791 -5.574 -3.678 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.147 -6.235 -1.424 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.599 -6.374 -1.367 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.368 -8.098 -3.220 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.402 -7.605 -1.034 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.966 -9.261 -1.281 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.395 -10.149 -3.449 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.864 -10.658 -2.609 1.00 0.00 H new ATOM 351 N GLY A 24 3.947 -6.298 -5.488 1.00 0.00 N ATOM 352 CA GLY A 24 5.031 -6.434 -6.482 1.00 0.00 C ATOM 353 C GLY A 24 4.996 -5.415 -7.629 1.00 0.00 C ATOM 354 O GLY A 24 6.018 -5.191 -8.277 1.00 0.00 O ATOM 0 H GLY A 24 3.303 -7.089 -5.491 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.988 -6.345 -5.967 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.989 -7.437 -6.907 1.00 0.00 H new ATOM 358 N ASN A 25 3.852 -4.760 -7.852 1.00 0.00 N ATOM 359 CA ASN A 25 3.700 -3.632 -8.783 1.00 0.00 C ATOM 360 C ASN A 25 4.226 -2.281 -8.235 1.00 0.00 C ATOM 361 O ASN A 25 4.245 -1.290 -8.971 1.00 0.00 O ATOM 362 CB ASN A 25 2.221 -3.529 -9.208 1.00 0.00 C ATOM 363 CG ASN A 25 1.261 -3.089 -8.100 1.00 0.00 C ATOM 364 OD1 ASN A 25 1.595 -3.048 -6.922 1.00 0.00 O ATOM 365 ND2 ASN A 25 0.032 -2.755 -8.450 1.00 0.00 N ATOM 0 H ASN A 25 2.982 -5.004 -7.379 1.00 0.00 H new ATOM 0 HA ASN A 25 4.328 -3.841 -9.649 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.144 -2.824 -10.036 1.00 0.00 H new ATOM 0 HB3 ASN A 25 1.898 -4.500 -9.584 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.639 -2.463 -7.740 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.246 -2.789 -9.431 1.00 0.00 H new ATOM 372 N GLY A 26 4.637 -2.219 -6.958 1.00 0.00 N ATOM 373 CA GLY A 26 5.132 -1.007 -6.288 1.00 0.00 C ATOM 374 C GLY A 26 4.033 -0.143 -5.661 1.00 0.00 C ATOM 375 O GLY A 26 4.265 1.041 -5.420 1.00 0.00 O ATOM 0 H GLY A 26 4.634 -3.035 -6.346 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.838 -1.298 -5.510 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.684 -0.406 -7.010 1.00 0.00 H new ATOM 379 N TYR A 27 2.838 -0.699 -5.426 1.00 0.00 N ATOM 380 CA TYR A 27 1.694 -0.018 -4.800 1.00 0.00 C ATOM 381 C TYR A 27 1.087 -0.825 -3.631 1.00 0.00 C ATOM 382 O TYR A 27 1.252 -2.041 -3.527 1.00 0.00 O ATOM 383 CB TYR A 27 0.613 0.292 -5.852 1.00 0.00 C ATOM 384 CG TYR A 27 0.872 1.481 -6.757 1.00 0.00 C ATOM 385 CD1 TYR A 27 1.930 1.468 -7.685 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.018 2.597 -6.698 1.00 0.00 C ATOM 387 CE1 TYR A 27 2.157 2.574 -8.520 1.00 0.00 C ATOM 388 CE2 TYR A 27 0.209 3.692 -7.561 1.00 0.00 C ATOM 389 CZ TYR A 27 1.275 3.677 -8.488 1.00 0.00 C ATOM 390 OH TYR A 27 1.464 4.728 -9.334 1.00 0.00 O ATOM 0 H TYR A 27 2.632 -1.667 -5.674 1.00 0.00 H new ATOM 0 HA TYR A 27 2.072 0.915 -4.381 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.482 -0.591 -6.478 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.331 0.457 -5.333 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.571 0.602 -7.755 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.792 2.614 -5.984 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.006 2.581 -9.187 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.457 4.541 -7.515 1.00 0.00 H new ATOM 0 HH TYR A 27 0.768 5.400 -9.181 1.00 0.00 H new ATOM 400 N CYS A 28 0.387 -0.133 -2.729 1.00 0.00 N ATOM 401 CA CYS A 28 -0.248 -0.694 -1.529 1.00 0.00 C ATOM 402 C CYS A 28 -1.504 -1.519 -1.862 1.00 0.00 C ATOM 403 O CYS A 28 -2.323 -1.113 -2.692 1.00 0.00 O ATOM 404 CB CYS A 28 -0.586 0.461 -0.572 1.00 0.00 C ATOM 405 SG CYS A 28 0.872 1.393 -0.049 1.00 0.00 S ATOM 0 H CYS A 28 0.240 0.873 -2.816 1.00 0.00 H new ATOM 0 HA CYS A 28 0.450 -1.384 -1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.287 1.138 -1.061 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.090 0.061 0.308 1.00 0.00 H new ATOM 410 N GLY A 29 -1.669 -2.660 -1.183 1.00 0.00 N ATOM 411 CA GLY A 29 -2.826 -3.559 -1.296 1.00 0.00 C ATOM 412 C GLY A 29 -3.013 -4.457 -0.074 1.00 0.00 C ATOM 413 O GLY A 29 -2.390 -4.259 0.966 1.00 0.00 O ATOM 0 H GLY A 29 -0.975 -2.996 -0.515 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.727 -2.964 -1.443 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.708 -4.183 -2.182 1.00 0.00 H new HETATM 417 N NH2 A 30 -3.879 -5.453 -0.178 1.00 0.00 N TER 420 NH2 A 30