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+ -118:sc= 0.069 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -172:sc= 0.855 (180deg=0.794) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 167:sc= 0.43 USER MOD Single : A 25 ASN : amide:sc= 0.174 K(o=0.17,f=-2.8) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.116 -3.389 12.052 1.00 0.00 N ATOM 2 CA GLY A 1 -7.806 -2.596 10.838 1.00 0.00 C ATOM 3 C GLY A 1 -8.085 -3.368 9.551 1.00 0.00 C ATOM 4 O GLY A 1 -8.287 -4.583 9.581 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.868 -2.916 12.593 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.435 -4.339 11.774 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.263 -3.469 12.642 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.398 -1.680 10.845 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.758 -2.298 10.860 1.00 0.00 H new ATOM 10 N VAL A 2 -8.087 -2.672 8.407 1.00 0.00 N ATOM 11 CA VAL A 2 -8.312 -3.215 7.050 1.00 0.00 C ATOM 12 C VAL A 2 -7.497 -2.392 6.050 1.00 0.00 C ATOM 13 O VAL A 2 -7.061 -1.285 6.373 1.00 0.00 O ATOM 14 CB VAL A 2 -9.808 -3.212 6.628 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.658 -4.189 7.455 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.449 -1.812 6.668 1.00 0.00 C ATOM 0 H VAL A 2 -7.924 -1.665 8.396 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.993 -4.257 7.058 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.799 -3.548 5.591 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.694 -4.146 7.118 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.277 -5.202 7.326 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.608 -3.913 8.508 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.493 -1.881 6.362 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.393 -1.415 7.682 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.915 -1.148 5.988 1.00 0.00 H new ATOM 26 N CYS A 3 -7.286 -2.910 4.838 1.00 0.00 N ATOM 27 CA CYS A 3 -6.714 -2.128 3.739 1.00 0.00 C ATOM 28 C CYS A 3 -7.850 -1.559 2.855 1.00 0.00 C ATOM 29 O CYS A 3 -8.607 -2.357 2.284 1.00 0.00 O ATOM 30 CB CYS A 3 -5.754 -3.017 2.930 1.00 0.00 C ATOM 31 SG CYS A 3 -4.939 -2.201 1.527 1.00 0.00 S ATOM 0 H CYS A 3 -7.505 -3.875 4.592 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.147 -1.284 4.132 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.986 -3.400 3.602 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.309 -3.877 2.556 1.00 0.00 H new ATOM 36 N PRO A 4 -8.014 -0.220 2.750 1.00 0.00 N ATOM 37 CA PRO A 4 -9.088 0.396 1.967 1.00 0.00 C ATOM 38 C PRO A 4 -8.843 0.292 0.453 1.00 0.00 C ATOM 39 O PRO A 4 -7.770 -0.105 0.000 1.00 0.00 O ATOM 40 CB PRO A 4 -9.165 1.849 2.455 1.00 0.00 C ATOM 41 CG PRO A 4 -7.737 2.147 2.904 1.00 0.00 C ATOM 42 CD PRO A 4 -7.274 0.808 3.475 1.00 0.00 C ATOM 0 HA PRO A 4 -10.036 -0.120 2.116 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.486 2.523 1.661 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.875 1.961 3.274 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -7.111 2.470 2.072 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.706 2.938 3.653 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -6.199 0.680 3.344 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -7.474 0.751 4.545 1.00 0.00 H new ATOM 50 N LYS A 5 -9.848 0.684 -0.339 1.00 0.00 N ATOM 51 CA LYS A 5 -9.893 0.593 -1.814 1.00 0.00 C ATOM 52 C LYS A 5 -8.977 1.591 -2.573 1.00 0.00 C ATOM 53 O LYS A 5 -9.251 1.975 -3.714 1.00 0.00 O ATOM 54 CB LYS A 5 -11.373 0.664 -2.253 1.00 0.00 C ATOM 55 CG LYS A 5 -12.061 2.009 -1.947 1.00 0.00 C ATOM 56 CD LYS A 5 -13.521 1.990 -2.425 1.00 0.00 C ATOM 57 CE LYS A 5 -14.272 3.286 -2.078 1.00 0.00 C ATOM 58 NZ LYS A 5 -13.799 4.454 -2.869 1.00 0.00 N ATOM 0 H LYS A 5 -10.698 1.095 0.046 1.00 0.00 H new ATOM 0 HA LYS A 5 -9.462 -0.366 -2.101 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -11.431 0.475 -3.325 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -11.926 -0.134 -1.758 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -12.026 2.206 -0.876 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -11.522 2.819 -2.438 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -13.544 1.838 -3.504 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -14.037 1.143 -1.973 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -15.338 3.141 -2.254 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -14.150 3.498 -1.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -14.338 5.300 -2.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -12.788 4.613 -2.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -13.939 4.267 -3.882 1.00 0.00 H new ATOM 72 N ILE A 6 -7.899 2.044 -1.929 1.00 0.00 N ATOM 73 CA ILE A 6 -6.926 3.032 -2.439 1.00 0.00 C ATOM 74 C ILE A 6 -5.932 2.424 -3.449 1.00 0.00 C ATOM 75 O ILE A 6 -5.832 1.202 -3.592 1.00 0.00 O ATOM 76 CB ILE A 6 -6.173 3.696 -1.253 1.00 0.00 C ATOM 77 CG1 ILE A 6 -5.306 2.676 -0.474 1.00 0.00 C ATOM 78 CG2 ILE A 6 -7.173 4.441 -0.347 1.00 0.00 C ATOM 79 CD1 ILE A 6 -4.439 3.299 0.623 1.00 0.00 C ATOM 0 H ILE A 6 -7.663 1.720 -0.991 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.489 3.792 -2.981 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.474 4.431 -1.652 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.960 1.929 -0.024 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.660 2.152 -1.179 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.638 4.904 0.482 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.683 5.212 -0.925 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.906 3.735 0.043 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.864 2.518 1.120 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.758 4.025 0.180 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.077 3.798 1.352 1.00 0.00 H new ATOM 91 N LEU A 7 -5.153 3.292 -4.104 1.00 0.00 N ATOM 92 CA LEU A 7 -4.002 2.933 -4.939 1.00 0.00 C ATOM 93 C LEU A 7 -2.852 3.909 -4.630 1.00 0.00 C ATOM 94 O LEU A 7 -2.719 4.967 -5.246 1.00 0.00 O ATOM 95 CB LEU A 7 -4.445 2.914 -6.420 1.00 0.00 C ATOM 96 CG LEU A 7 -3.365 2.442 -7.418 1.00 0.00 C ATOM 97 CD1 LEU A 7 -2.919 0.992 -7.165 1.00 0.00 C ATOM 98 CD2 LEU A 7 -3.906 2.562 -8.850 1.00 0.00 C ATOM 0 H LEU A 7 -5.312 4.299 -4.066 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.627 1.933 -4.722 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.315 2.264 -6.515 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.764 3.918 -6.701 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.494 3.082 -7.279 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.159 0.712 -7.895 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.505 0.909 -6.160 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.776 0.326 -7.260 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.145 2.229 -9.556 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.795 1.941 -8.956 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.162 3.601 -9.056 1.00 0.00 H new ATOM 110 N LYS A 8 -2.046 3.556 -3.622 1.00 0.00 N ATOM 111 CA LYS A 8 -0.939 4.367 -3.087 1.00 0.00 C ATOM 112 C LYS A 8 0.422 3.753 -3.463 1.00 0.00 C ATOM 113 O LYS A 8 0.608 2.550 -3.297 1.00 0.00 O ATOM 114 CB LYS A 8 -1.112 4.456 -1.554 1.00 0.00 C ATOM 115 CG LYS A 8 -0.130 5.456 -0.923 1.00 0.00 C ATOM 116 CD LYS A 8 -0.215 5.495 0.605 1.00 0.00 C ATOM 117 CE LYS A 8 0.705 6.614 1.118 1.00 0.00 C ATOM 118 NZ LYS A 8 0.803 6.630 2.601 1.00 0.00 N ATOM 0 H LYS A 8 -2.148 2.665 -3.136 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.962 5.368 -3.519 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.134 4.755 -1.321 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.960 3.471 -1.114 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.886 5.194 -1.218 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.330 6.452 -1.318 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.242 5.674 0.922 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.086 4.535 1.025 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.700 6.487 0.692 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.330 7.577 0.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.321 7.479 2.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.152 6.642 3.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.309 5.781 2.925 1.00 0.00 H new ATOM 132 N LYS A 9 1.382 4.550 -3.944 1.00 0.00 N ATOM 133 CA LYS A 9 2.748 4.080 -4.248 1.00 0.00 C ATOM 134 C LYS A 9 3.492 3.591 -2.987 1.00 0.00 C ATOM 135 O LYS A 9 3.232 4.068 -1.879 1.00 0.00 O ATOM 136 CB LYS A 9 3.559 5.235 -4.871 1.00 0.00 C ATOM 137 CG LYS A 9 3.122 5.586 -6.298 1.00 0.00 C ATOM 138 CD LYS A 9 3.923 6.743 -6.913 1.00 0.00 C ATOM 139 CE LYS A 9 3.658 8.078 -6.200 1.00 0.00 C ATOM 140 NZ LYS A 9 4.385 9.201 -6.850 1.00 0.00 N ATOM 0 H LYS A 9 1.239 5.542 -4.136 1.00 0.00 H new ATOM 0 HA LYS A 9 2.656 3.242 -4.939 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.461 6.119 -4.241 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.615 4.965 -4.878 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.228 4.704 -6.930 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.064 5.849 -6.292 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.987 6.512 -6.864 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.666 6.840 -7.968 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.588 8.286 -6.203 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.965 8.001 -5.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.183 10.086 -6.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.408 9.013 -6.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.074 9.290 -7.838 1.00 0.00 H new ATOM 154 N CYS A 10 4.473 2.701 -3.161 1.00 0.00 N ATOM 155 CA CYS A 10 5.327 2.203 -2.064 1.00 0.00 C ATOM 156 C CYS A 10 6.670 1.598 -2.507 1.00 0.00 C ATOM 157 O CYS A 10 6.831 1.124 -3.634 1.00 0.00 O ATOM 158 CB CYS A 10 4.545 1.178 -1.224 1.00 0.00 C ATOM 159 SG CYS A 10 4.038 -0.316 -2.116 1.00 0.00 S ATOM 0 H CYS A 10 4.703 2.300 -4.070 1.00 0.00 H new ATOM 0 HA CYS A 10 5.587 3.082 -1.474 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.159 0.884 -0.373 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.655 1.663 -0.823 1.00 0.00 H new ATOM 164 N ARG A 11 7.619 1.597 -1.565 1.00 0.00 N ATOM 165 CA ARG A 11 8.904 0.890 -1.612 1.00 0.00 C ATOM 166 C ARG A 11 8.881 -0.318 -0.653 1.00 0.00 C ATOM 167 O ARG A 11 9.486 -1.351 -0.953 1.00 0.00 O ATOM 168 CB ARG A 11 10.020 1.884 -1.244 1.00 0.00 C ATOM 169 CG ARG A 11 11.429 1.292 -1.409 1.00 0.00 C ATOM 170 CD ARG A 11 12.504 2.347 -1.125 1.00 0.00 C ATOM 171 NE ARG A 11 13.857 1.783 -1.280 1.00 0.00 N ATOM 172 CZ ARG A 11 15.004 2.431 -1.101 1.00 0.00 C ATOM 173 NH1 ARG A 11 15.042 3.700 -0.751 1.00 0.00 N ATOM 174 NH2 ARG A 11 16.145 1.798 -1.277 1.00 0.00 N ATOM 0 H ARG A 11 7.504 2.121 -0.697 1.00 0.00 H new ATOM 0 HA ARG A 11 9.090 0.503 -2.614 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.929 2.772 -1.870 1.00 0.00 H new ATOM 0 HB3 ARG A 11 9.886 2.207 -0.212 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.555 0.448 -0.731 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.550 0.908 -2.422 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.378 3.190 -1.804 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.381 2.732 -0.113 1.00 0.00 H new ATOM 0 HE ARG A 11 13.919 0.801 -1.551 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.174 4.216 -0.609 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.940 4.167 -0.622 1.00 0.00 H new ATOM 0 HH21 ARG A 11 16.146 0.815 -1.549 1.00 0.00 H new ATOM 0 HH22 ARG A 11 17.028 2.291 -1.141 1.00 0.00 H new ATOM 188 N ARG A 12 8.147 -0.205 0.467 1.00 0.00 N ATOM 189 CA ARG A 12 7.936 -1.255 1.480 1.00 0.00 C ATOM 190 C ARG A 12 6.666 -1.008 2.312 1.00 0.00 C ATOM 191 O ARG A 12 5.980 -0.002 2.141 1.00 0.00 O ATOM 192 CB ARG A 12 9.204 -1.417 2.347 1.00 0.00 C ATOM 193 CG ARG A 12 9.447 -0.223 3.289 1.00 0.00 C ATOM 194 CD ARG A 12 10.789 -0.301 4.030 1.00 0.00 C ATOM 195 NE ARG A 12 10.931 -1.537 4.825 1.00 0.00 N ATOM 196 CZ ARG A 12 10.458 -1.771 6.046 1.00 0.00 C ATOM 197 NH1 ARG A 12 9.722 -0.899 6.703 1.00 0.00 N ATOM 198 NH2 ARG A 12 10.726 -2.919 6.633 1.00 0.00 N ATOM 0 H ARG A 12 7.662 0.661 0.702 1.00 0.00 H new ATOM 0 HA ARG A 12 7.765 -2.202 0.968 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.118 -2.328 2.939 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.069 -1.540 1.696 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.412 0.701 2.711 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.639 -0.174 4.019 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.602 -0.244 3.307 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.887 0.562 4.688 1.00 0.00 H new ATOM 0 HE ARG A 12 11.451 -2.298 4.388 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.493 -0.001 6.277 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.381 -1.122 7.638 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.291 -3.618 6.151 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.368 -3.109 7.569 1.00 0.00 H new ATOM 212 N ASP A 13 6.336 -1.933 3.216 1.00 0.00 N ATOM 213 CA ASP A 13 5.047 -1.963 3.932 1.00 0.00 C ATOM 214 C ASP A 13 4.795 -0.742 4.835 1.00 0.00 C ATOM 215 O ASP A 13 3.645 -0.372 5.057 1.00 0.00 O ATOM 216 CB ASP A 13 4.950 -3.245 4.772 1.00 0.00 C ATOM 217 CG ASP A 13 5.190 -4.523 3.959 1.00 0.00 C ATOM 218 OD1 ASP A 13 4.515 -4.698 2.920 1.00 0.00 O ATOM 219 OD2 ASP A 13 6.058 -5.335 4.359 1.00 0.00 O ATOM 0 H ASP A 13 6.961 -2.695 3.479 1.00 0.00 H new ATOM 0 HA ASP A 13 4.277 -1.938 3.161 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.678 -3.196 5.582 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.963 -3.296 5.232 1.00 0.00 H new ATOM 224 N SER A 14 5.851 -0.090 5.330 1.00 0.00 N ATOM 225 CA SER A 14 5.748 1.119 6.168 1.00 0.00 C ATOM 226 C SER A 14 5.255 2.370 5.409 1.00 0.00 C ATOM 227 O SER A 14 4.880 3.361 6.042 1.00 0.00 O ATOM 228 CB SER A 14 7.095 1.392 6.860 1.00 0.00 C ATOM 229 OG SER A 14 8.180 1.500 5.943 1.00 0.00 O ATOM 0 H SER A 14 6.813 -0.385 5.162 1.00 0.00 H new ATOM 0 HA SER A 14 4.981 0.914 6.915 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.021 2.314 7.437 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.303 0.589 7.568 1.00 0.00 H new ATOM 0 HG SER A 14 8.960 1.875 6.402 1.00 0.00 H new ATOM 235 N ASP A 15 5.209 2.338 4.069 1.00 0.00 N ATOM 236 CA ASP A 15 4.562 3.376 3.251 1.00 0.00 C ATOM 237 C ASP A 15 3.028 3.219 3.213 1.00 0.00 C ATOM 238 O ASP A 15 2.307 4.175 2.918 1.00 0.00 O ATOM 239 CB ASP A 15 5.096 3.306 1.810 1.00 0.00 C ATOM 240 CG ASP A 15 6.613 3.508 1.689 1.00 0.00 C ATOM 241 OD1 ASP A 15 7.134 4.530 2.199 1.00 0.00 O ATOM 242 OD2 ASP A 15 7.269 2.670 1.025 1.00 0.00 O ATOM 0 H ASP A 15 5.623 1.586 3.518 1.00 0.00 H new ATOM 0 HA ASP A 15 4.796 4.337 3.708 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.835 2.337 1.385 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.591 4.064 1.210 1.00 0.00 H new ATOM 247 N CYS A 16 2.522 2.015 3.497 1.00 0.00 N ATOM 248 CA CYS A 16 1.124 1.625 3.303 1.00 0.00 C ATOM 249 C CYS A 16 0.261 1.789 4.574 1.00 0.00 C ATOM 250 O CYS A 16 0.694 1.394 5.664 1.00 0.00 O ATOM 251 CB CYS A 16 1.102 0.194 2.752 1.00 0.00 C ATOM 252 SG CYS A 16 1.961 -0.004 1.170 1.00 0.00 S ATOM 0 H CYS A 16 3.093 1.262 3.880 1.00 0.00 H new ATOM 0 HA CYS A 16 0.663 2.302 2.584 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.556 -0.473 3.485 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.066 -0.122 2.632 1.00 0.00 H new ATOM 257 N PRO A 17 -0.949 2.378 4.450 1.00 0.00 N ATOM 258 CA PRO A 17 -1.776 2.765 5.590 1.00 0.00 C ATOM 259 C PRO A 17 -2.698 1.626 6.049 1.00 0.00 C ATOM 260 O PRO A 17 -2.983 0.696 5.294 1.00 0.00 O ATOM 261 CB PRO A 17 -2.565 3.964 5.070 1.00 0.00 C ATOM 262 CG PRO A 17 -2.864 3.564 3.629 1.00 0.00 C ATOM 263 CD PRO A 17 -1.553 2.894 3.219 1.00 0.00 C ATOM 0 HA PRO A 17 -1.184 3.003 6.474 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.478 4.128 5.643 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.985 4.885 5.123 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.712 2.882 3.560 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.097 4.426 3.004 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.735 2.088 2.508 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.889 3.607 2.730 1.00 0.00 H new ATOM 271 N GLY A 18 -3.185 1.701 7.293 1.00 0.00 N ATOM 272 CA GLY A 18 -4.098 0.701 7.859 1.00 0.00 C ATOM 273 C GLY A 18 -3.444 -0.681 7.930 1.00 0.00 C ATOM 274 O GLY A 18 -2.363 -0.832 8.504 1.00 0.00 O ATOM 0 H GLY A 18 -2.957 2.458 7.937 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.405 1.011 8.858 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.001 0.646 7.251 1.00 0.00 H new ATOM 278 N ALA A 19 -4.096 -1.685 7.332 1.00 0.00 N ATOM 279 CA ALA A 19 -3.561 -3.045 7.176 1.00 0.00 C ATOM 280 C ALA A 19 -2.942 -3.314 5.782 1.00 0.00 C ATOM 281 O ALA A 19 -2.614 -4.463 5.473 1.00 0.00 O ATOM 282 CB ALA A 19 -4.675 -4.045 7.516 1.00 0.00 C ATOM 0 H ALA A 19 -5.029 -1.574 6.935 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.727 -3.166 7.868 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.297 -5.062 7.406 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.003 -3.889 8.544 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.517 -3.896 6.840 1.00 0.00 H new ATOM 288 N CYS A 20 -2.793 -2.294 4.922 1.00 0.00 N ATOM 289 CA CYS A 20 -2.168 -2.453 3.599 1.00 0.00 C ATOM 290 C CYS A 20 -0.687 -2.867 3.696 1.00 0.00 C ATOM 291 O CYS A 20 0.046 -2.430 4.586 1.00 0.00 O ATOM 292 CB CYS A 20 -2.302 -1.167 2.766 1.00 0.00 C ATOM 293 SG CYS A 20 -3.974 -0.603 2.342 1.00 0.00 S ATOM 0 H CYS A 20 -3.100 -1.342 5.122 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.704 -3.259 3.098 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.805 -0.363 3.309 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.752 -1.311 1.836 1.00 0.00 H new ATOM 298 N ILE A 21 -0.238 -3.667 2.728 1.00 0.00 N ATOM 299 CA ILE A 21 1.155 -4.106 2.519 1.00 0.00 C ATOM 300 C ILE A 21 1.611 -3.717 1.108 1.00 0.00 C ATOM 301 O ILE A 21 0.787 -3.552 0.207 1.00 0.00 O ATOM 302 CB ILE A 21 1.289 -5.632 2.755 1.00 0.00 C ATOM 303 CG1 ILE A 21 0.275 -6.462 1.930 1.00 0.00 C ATOM 304 CG2 ILE A 21 1.170 -5.932 4.260 1.00 0.00 C ATOM 305 CD1 ILE A 21 0.592 -7.962 1.895 1.00 0.00 C ATOM 0 H ILE A 21 -0.868 -4.052 2.024 1.00 0.00 H new ATOM 0 HA ILE A 21 1.801 -3.607 3.241 1.00 0.00 H new ATOM 0 HB ILE A 21 2.274 -5.937 2.403 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.722 -6.320 2.347 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.251 -6.080 0.909 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.264 -7.005 4.426 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.961 -5.411 4.799 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.200 -5.593 4.623 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.160 -8.479 1.299 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.575 -8.116 1.451 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.587 -8.359 2.910 1.00 0.00 H new ATOM 317 N CYS A 22 2.915 -3.570 0.885 1.00 0.00 N ATOM 318 CA CYS A 22 3.457 -3.214 -0.430 1.00 0.00 C ATOM 319 C CYS A 22 3.495 -4.442 -1.355 1.00 0.00 C ATOM 320 O CYS A 22 3.936 -5.522 -0.946 1.00 0.00 O ATOM 321 CB CYS A 22 4.839 -2.568 -0.257 1.00 0.00 C ATOM 322 SG CYS A 22 5.465 -1.720 -1.732 1.00 0.00 S ATOM 0 H CYS A 22 3.626 -3.693 1.606 1.00 0.00 H new ATOM 0 HA CYS A 22 2.804 -2.485 -0.910 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.791 -1.853 0.564 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.552 -3.339 0.033 1.00 0.00 H new ATOM 327 N ARG A 23 2.989 -4.301 -2.586 1.00 0.00 N ATOM 328 CA ARG A 23 2.919 -5.375 -3.592 1.00 0.00 C ATOM 329 C ARG A 23 3.973 -5.193 -4.699 1.00 0.00 C ATOM 330 O ARG A 23 4.591 -4.132 -4.820 1.00 0.00 O ATOM 331 CB ARG A 23 1.491 -5.473 -4.169 1.00 0.00 C ATOM 332 CG ARG A 23 0.350 -5.508 -3.133 1.00 0.00 C ATOM 333 CD ARG A 23 0.528 -6.472 -1.950 1.00 0.00 C ATOM 334 NE ARG A 23 0.756 -7.864 -2.381 1.00 0.00 N ATOM 335 CZ ARG A 23 1.752 -8.673 -2.024 1.00 0.00 C ATOM 336 NH1 ARG A 23 2.776 -8.277 -1.293 1.00 0.00 N ATOM 337 NH2 ARG A 23 1.731 -9.928 -2.418 1.00 0.00 N ATOM 0 H ARG A 23 2.607 -3.417 -2.921 1.00 0.00 H new ATOM 0 HA ARG A 23 3.151 -6.319 -3.098 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.328 -4.623 -4.832 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.428 -6.372 -4.782 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.219 -4.501 -2.736 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.573 -5.770 -3.651 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.369 -6.142 -1.341 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.359 -6.432 -1.317 1.00 0.00 H new ATOM 0 HE ARG A 23 0.070 -8.253 -3.028 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.831 -7.310 -0.973 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.513 -8.938 -1.047 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.959 -10.270 -2.989 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.487 -10.559 -2.152 1.00 0.00 H new ATOM 351 N GLY A 24 4.171 -6.226 -5.528 1.00 0.00 N ATOM 352 CA GLY A 24 5.255 -6.304 -6.528 1.00 0.00 C ATOM 353 C GLY A 24 5.156 -5.299 -7.683 1.00 0.00 C ATOM 354 O GLY A 24 6.156 -5.034 -8.350 1.00 0.00 O ATOM 0 H GLY A 24 3.571 -7.051 -5.526 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.207 -6.155 -6.019 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.270 -7.311 -6.945 1.00 0.00 H new ATOM 358 N ASN A 25 3.981 -4.694 -7.890 1.00 0.00 N ATOM 359 CA ASN A 25 3.767 -3.577 -8.821 1.00 0.00 C ATOM 360 C ASN A 25 4.274 -2.209 -8.297 1.00 0.00 C ATOM 361 O ASN A 25 4.253 -1.225 -9.043 1.00 0.00 O ATOM 362 CB ASN A 25 2.273 -3.517 -9.198 1.00 0.00 C ATOM 363 CG ASN A 25 1.337 -3.097 -8.062 1.00 0.00 C ATOM 364 OD1 ASN A 25 1.704 -3.051 -6.894 1.00 0.00 O ATOM 365 ND2 ASN A 25 0.093 -2.784 -8.375 1.00 0.00 N ATOM 0 H ASN A 25 3.130 -4.974 -7.403 1.00 0.00 H new ATOM 0 HA ASN A 25 4.371 -3.774 -9.707 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.150 -2.820 -10.027 1.00 0.00 H new ATOM 0 HB3 ASN A 25 1.965 -4.498 -9.559 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.562 -2.504 -7.645 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.213 -2.822 -9.347 1.00 0.00 H new ATOM 372 N GLY A 26 4.713 -2.126 -7.031 1.00 0.00 N ATOM 373 CA GLY A 26 5.189 -0.895 -6.382 1.00 0.00 C ATOM 374 C GLY A 26 4.081 -0.065 -5.727 1.00 0.00 C ATOM 375 O GLY A 26 4.269 1.132 -5.519 1.00 0.00 O ATOM 0 H GLY A 26 4.747 -2.937 -6.413 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.927 -1.158 -5.624 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.699 -0.280 -7.123 1.00 0.00 H new ATOM 379 N TYR A 27 2.923 -0.668 -5.431 1.00 0.00 N ATOM 380 CA TYR A 27 1.775 -0.022 -4.778 1.00 0.00 C ATOM 381 C TYR A 27 1.186 -0.868 -3.630 1.00 0.00 C ATOM 382 O TYR A 27 1.373 -2.083 -3.552 1.00 0.00 O ATOM 383 CB TYR A 27 0.683 0.298 -5.813 1.00 0.00 C ATOM 384 CG TYR A 27 0.928 1.500 -6.702 1.00 0.00 C ATOM 385 CD1 TYR A 27 1.920 1.466 -7.698 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.131 2.649 -6.554 1.00 0.00 C ATOM 387 CE1 TYR A 27 2.144 2.586 -8.516 1.00 0.00 C ATOM 388 CE2 TYR A 27 0.320 3.760 -7.395 1.00 0.00 C ATOM 389 CZ TYR A 27 1.321 3.729 -8.391 1.00 0.00 C ATOM 390 OH TYR A 27 1.511 4.807 -9.201 1.00 0.00 O ATOM 0 H TYR A 27 2.753 -1.650 -5.646 1.00 0.00 H new ATOM 0 HA TYR A 27 2.144 0.903 -4.335 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.550 -0.576 -6.450 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.256 0.452 -5.282 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.513 0.574 -7.835 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.631 2.678 -5.789 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.945 2.574 -9.240 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.300 4.637 -7.279 1.00 0.00 H new ATOM 0 HH TYR A 27 0.857 5.502 -8.979 1.00 0.00 H new ATOM 400 N CYS A 28 0.475 -0.206 -2.714 1.00 0.00 N ATOM 401 CA CYS A 28 -0.157 -0.796 -1.529 1.00 0.00 C ATOM 402 C CYS A 28 -1.409 -1.620 -1.883 1.00 0.00 C ATOM 403 O CYS A 28 -2.253 -1.174 -2.665 1.00 0.00 O ATOM 404 CB CYS A 28 -0.503 0.341 -0.555 1.00 0.00 C ATOM 405 SG CYS A 28 0.947 1.292 -0.032 1.00 0.00 S ATOM 0 H CYS A 28 0.317 0.799 -2.780 1.00 0.00 H new ATOM 0 HA CYS A 28 0.541 -1.493 -1.065 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.219 1.012 -1.029 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.992 -0.078 0.324 1.00 0.00 H new ATOM 410 N GLY A 29 -1.541 -2.803 -1.276 1.00 0.00 N ATOM 411 CA GLY A 29 -2.693 -3.706 -1.411 1.00 0.00 C ATOM 412 C GLY A 29 -2.912 -4.598 -0.188 1.00 0.00 C ATOM 413 O GLY A 29 -2.270 -4.437 0.848 1.00 0.00 O ATOM 0 H GLY A 29 -0.823 -3.174 -0.654 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.591 -3.114 -1.585 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.551 -4.335 -2.290 1.00 0.00 H new HETATM 417 N NH2 A 30 -3.826 -5.551 -0.288 1.00 0.00 N TER 420 NH2 A 30