USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 180 hydrogens (1 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 Set 1.1: A 2 LYS NZ :NH3+ 151:sc= 1.05 (180deg=0.458) USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 1 CYS N :NH3+ 139:sc= 0.584 (180deg=-0.119) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 39:sc= 0.0248 USER MOD Single : A 11 THR OG1 : rot 49:sc= 0.128 USER MOD Single : A 12 SER OG : rot 79:sc= -0.367 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 45:sc= 0.51 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.0467 X(o=-0.047,f=-0.18) USER MOD Single : A 24 LYS NZ :NH3+ 156:sc= -0.825 (180deg=-2.11!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.471 -1.052 -0.221 1.00 0.00 N ATOM 2 CA CYS A 1 2.959 0.119 -0.988 1.00 0.00 C ATOM 3 C CYS A 1 4.491 0.161 -0.980 1.00 0.00 C ATOM 4 O CYS A 1 5.122 -0.221 0.014 1.00 0.00 O ATOM 5 CB CYS A 1 2.385 1.427 -0.415 1.00 0.00 C ATOM 6 SG CYS A 1 2.894 2.925 -1.322 1.00 0.00 S ATOM 0 H1 CYS A 1 1.646 -0.775 0.348 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.199 -1.810 -0.880 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.226 -1.394 0.408 1.00 0.00 H new ATOM 0 HA CYS A 1 2.617 0.018 -2.018 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.297 1.366 -0.418 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.696 1.522 0.625 1.00 0.00 H new ATOM 13 N LYS A 2 5.087 0.621 -2.103 1.00 0.00 N ATOM 14 CA LYS A 2 6.550 0.776 -2.245 1.00 0.00 C ATOM 15 C LYS A 2 6.886 2.196 -2.707 1.00 0.00 C ATOM 16 O LYS A 2 6.171 2.787 -3.532 1.00 0.00 O ATOM 17 CB LYS A 2 7.145 -0.254 -3.250 1.00 0.00 C ATOM 18 CG LYS A 2 7.076 -1.722 -2.796 1.00 0.00 C ATOM 19 CD LYS A 2 7.917 -1.991 -1.526 1.00 0.00 C ATOM 20 CE LYS A 2 7.762 -3.421 -0.994 1.00 0.00 C ATOM 21 NZ LYS A 2 8.692 -3.703 0.136 1.00 0.00 N ATOM 0 H LYS A 2 4.566 0.895 -2.936 1.00 0.00 H new ATOM 0 HA LYS A 2 6.996 0.591 -1.268 1.00 0.00 H new ATOM 0 HB2 LYS A 2 6.618 -0.158 -4.199 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.187 0.004 -3.437 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.037 -1.991 -2.603 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.427 -2.365 -3.603 1.00 0.00 H new ATOM 0 HD2 LYS A 2 8.968 -1.804 -1.747 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.624 -1.286 -0.748 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.735 -3.575 -0.664 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.948 -4.130 -1.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.269 -4.415 0.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.593 -4.063 -0.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.864 -2.828 0.671 1.00 0.00 H new ATOM 35 N ARG A 3 7.985 2.725 -2.155 1.00 0.00 N ATOM 36 CA ARG A 3 8.573 4.016 -2.545 1.00 0.00 C ATOM 37 C ARG A 3 10.020 3.777 -3.027 1.00 0.00 C ATOM 38 O ARG A 3 10.546 2.655 -2.908 1.00 0.00 O ATOM 39 CB ARG A 3 8.552 4.999 -1.342 1.00 0.00 C ATOM 40 CG ARG A 3 7.153 5.284 -0.742 1.00 0.00 C ATOM 41 CD ARG A 3 6.181 5.939 -1.739 1.00 0.00 C ATOM 42 NE ARG A 3 4.875 6.228 -1.120 1.00 0.00 N ATOM 43 CZ ARG A 3 3.918 7.025 -1.646 1.00 0.00 C ATOM 44 NH1 ARG A 3 4.084 7.618 -2.833 1.00 0.00 N ATOM 45 NH2 ARG A 3 2.788 7.216 -0.981 1.00 0.00 N ATOM 0 H ARG A 3 8.502 2.259 -1.409 1.00 0.00 H new ATOM 0 HA ARG A 3 7.991 4.460 -3.353 1.00 0.00 H new ATOM 0 HB2 ARG A 3 9.191 4.598 -0.555 1.00 0.00 H new ATOM 0 HB3 ARG A 3 8.992 5.944 -1.659 1.00 0.00 H new ATOM 0 HG2 ARG A 3 6.721 4.348 -0.387 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.264 5.934 0.126 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.617 6.864 -2.117 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.040 5.280 -2.595 1.00 0.00 H new ATOM 0 HE ARG A 3 4.677 5.790 -0.220 1.00 0.00 H new ATOM 0 HH11 ARG A 3 4.945 7.473 -3.360 1.00 0.00 H new ATOM 0 HH12 ARG A 3 3.349 8.216 -3.212 1.00 0.00 H new ATOM 0 HH21 ARG A 3 2.645 6.763 -0.078 1.00 0.00 H new ATOM 0 HH22 ARG A 3 2.062 7.816 -1.372 1.00 0.00 H new ATOM 59 N LYS A 4 10.658 4.841 -3.549 1.00 0.00 N ATOM 60 CA LYS A 4 12.032 4.778 -4.078 1.00 0.00 C ATOM 61 C LYS A 4 13.039 4.438 -2.963 1.00 0.00 C ATOM 62 O LYS A 4 13.240 5.218 -2.024 1.00 0.00 O ATOM 63 CB LYS A 4 12.404 6.117 -4.765 1.00 0.00 C ATOM 64 CG LYS A 4 13.818 6.141 -5.403 1.00 0.00 C ATOM 65 CD LYS A 4 14.103 7.426 -6.205 1.00 0.00 C ATOM 66 CE LYS A 4 13.115 7.634 -7.366 1.00 0.00 C ATOM 67 NZ LYS A 4 13.411 8.859 -8.153 1.00 0.00 N ATOM 0 H LYS A 4 10.236 5.767 -3.616 1.00 0.00 H new ATOM 0 HA LYS A 4 12.077 3.982 -4.821 1.00 0.00 H new ATOM 0 HB2 LYS A 4 11.666 6.331 -5.538 1.00 0.00 H new ATOM 0 HB3 LYS A 4 12.337 6.919 -4.030 1.00 0.00 H new ATOM 0 HG2 LYS A 4 14.566 6.038 -4.617 1.00 0.00 H new ATOM 0 HG3 LYS A 4 13.927 5.279 -6.061 1.00 0.00 H new ATOM 0 HD2 LYS A 4 14.056 8.285 -5.535 1.00 0.00 H new ATOM 0 HD3 LYS A 4 15.118 7.385 -6.600 1.00 0.00 H new ATOM 0 HE2 LYS A 4 13.146 6.766 -8.025 1.00 0.00 H new ATOM 0 HE3 LYS A 4 12.102 7.697 -6.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.718 8.953 -8.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 13.355 9.692 -7.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 14.367 8.790 -8.556 1.00 0.00 H new ATOM 81 N GLY A 5 13.645 3.249 -3.078 1.00 0.00 N ATOM 82 CA GLY A 5 14.603 2.741 -2.101 1.00 0.00 C ATOM 83 C GLY A 5 14.179 1.410 -1.499 1.00 0.00 C ATOM 84 O GLY A 5 15.034 0.610 -1.113 1.00 0.00 O ATOM 0 H GLY A 5 13.480 2.613 -3.858 1.00 0.00 H new ATOM 0 HA2 GLY A 5 15.576 2.625 -2.579 1.00 0.00 H new ATOM 0 HA3 GLY A 5 14.725 3.473 -1.303 1.00 0.00 H new ATOM 88 N SER A 6 12.852 1.168 -1.416 1.00 0.00 N ATOM 89 CA SER A 6 12.291 -0.037 -0.756 1.00 0.00 C ATOM 90 C SER A 6 12.424 -1.281 -1.667 1.00 0.00 C ATOM 91 O SER A 6 12.163 -1.203 -2.868 1.00 0.00 O ATOM 92 CB SER A 6 10.813 0.221 -0.388 1.00 0.00 C ATOM 93 OG SER A 6 10.263 -0.846 0.373 1.00 0.00 O ATOM 0 H SER A 6 12.144 1.794 -1.800 1.00 0.00 H new ATOM 0 HA SER A 6 12.855 -0.238 0.155 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.737 1.149 0.179 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.230 0.355 -1.299 1.00 0.00 H new ATOM 0 HG SER A 6 9.328 -0.646 0.588 1.00 0.00 H new ATOM 99 N SER A 7 12.823 -2.429 -1.076 1.00 0.00 N ATOM 100 CA SER A 7 13.089 -3.674 -1.823 1.00 0.00 C ATOM 101 C SER A 7 11.778 -4.410 -2.176 1.00 0.00 C ATOM 102 O SER A 7 10.953 -4.679 -1.298 1.00 0.00 O ATOM 103 CB SER A 7 14.039 -4.581 -1.006 1.00 0.00 C ATOM 104 OG SER A 7 13.547 -4.811 0.309 1.00 0.00 O ATOM 0 H SER A 7 12.969 -2.516 -0.070 1.00 0.00 H new ATOM 0 HA SER A 7 13.574 -3.417 -2.765 1.00 0.00 H new ATOM 0 HB2 SER A 7 14.163 -5.534 -1.520 1.00 0.00 H new ATOM 0 HB3 SER A 7 15.024 -4.119 -0.950 1.00 0.00 H new ATOM 0 HG SER A 7 12.575 -4.931 0.278 1.00 0.00 H new ATOM 110 N CYS A 8 11.601 -4.727 -3.471 1.00 0.00 N ATOM 111 CA CYS A 8 10.393 -5.408 -3.984 1.00 0.00 C ATOM 112 C CYS A 8 10.717 -6.217 -5.247 1.00 0.00 C ATOM 113 O CYS A 8 11.663 -5.903 -5.969 1.00 0.00 O ATOM 114 CB CYS A 8 9.301 -4.369 -4.299 1.00 0.00 C ATOM 115 SG CYS A 8 9.876 -2.985 -5.337 1.00 0.00 S ATOM 0 H CYS A 8 12.290 -4.519 -4.194 1.00 0.00 H new ATOM 0 HA CYS A 8 10.033 -6.094 -3.217 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.473 -4.868 -4.802 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.911 -3.970 -3.362 1.00 0.00 H new ATOM 120 N ARG A 9 9.900 -7.255 -5.515 1.00 0.00 N ATOM 121 CA ARG A 9 10.060 -8.121 -6.705 1.00 0.00 C ATOM 122 C ARG A 9 9.683 -7.329 -7.974 1.00 0.00 C ATOM 123 O ARG A 9 8.750 -6.523 -7.925 1.00 0.00 O ATOM 124 CB ARG A 9 9.201 -9.408 -6.556 1.00 0.00 C ATOM 125 CG ARG A 9 9.407 -10.181 -5.230 1.00 0.00 C ATOM 126 CD ARG A 9 10.859 -10.638 -5.012 1.00 0.00 C ATOM 127 NE ARG A 9 11.032 -11.342 -3.726 1.00 0.00 N ATOM 128 CZ ARG A 9 12.201 -11.457 -3.057 1.00 0.00 C ATOM 129 NH1 ARG A 9 13.315 -10.900 -3.523 1.00 0.00 N ATOM 130 NH2 ARG A 9 12.245 -12.122 -1.912 1.00 0.00 N ATOM 0 H ARG A 9 9.115 -7.517 -4.919 1.00 0.00 H new ATOM 0 HA ARG A 9 11.101 -8.432 -6.794 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.149 -9.137 -6.641 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.426 -10.076 -7.387 1.00 0.00 H new ATOM 0 HG2 ARG A 9 9.104 -9.547 -4.397 1.00 0.00 H new ATOM 0 HG3 ARG A 9 8.753 -11.053 -5.221 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.158 -11.296 -5.828 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.520 -9.772 -5.042 1.00 0.00 H new ATOM 0 HE ARG A 9 10.207 -11.774 -3.311 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.296 -10.376 -4.398 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.189 -10.997 -3.005 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.397 -12.547 -1.536 1.00 0.00 H new ATOM 0 HH22 ARG A 9 13.127 -12.209 -1.407 1.00 0.00 H new ATOM 144 N ARG A 10 10.409 -7.602 -9.091 1.00 0.00 N ATOM 145 CA ARG A 10 10.457 -6.746 -10.316 1.00 0.00 C ATOM 146 C ARG A 10 9.079 -6.203 -10.763 1.00 0.00 C ATOM 147 O ARG A 10 8.948 -5.024 -11.115 1.00 0.00 O ATOM 148 CB ARG A 10 11.139 -7.507 -11.480 1.00 0.00 C ATOM 149 CG ARG A 10 11.344 -6.674 -12.772 1.00 0.00 C ATOM 150 CD ARG A 10 11.838 -7.523 -13.959 1.00 0.00 C ATOM 151 NE ARG A 10 10.900 -8.627 -14.256 1.00 0.00 N ATOM 152 CZ ARG A 10 10.946 -9.433 -15.332 1.00 0.00 C ATOM 153 NH1 ARG A 10 11.848 -9.263 -16.293 1.00 0.00 N ATOM 154 NH2 ARG A 10 10.059 -10.412 -15.437 1.00 0.00 N ATOM 0 H ARG A 10 10.989 -8.437 -9.171 1.00 0.00 H new ATOM 0 HA ARG A 10 11.049 -5.872 -10.045 1.00 0.00 H new ATOM 0 HB2 ARG A 10 12.110 -7.868 -11.140 1.00 0.00 H new ATOM 0 HB3 ARG A 10 10.539 -8.385 -11.722 1.00 0.00 H new ATOM 0 HG2 ARG A 10 10.404 -6.193 -13.042 1.00 0.00 H new ATOM 0 HG3 ARG A 10 12.063 -5.879 -12.576 1.00 0.00 H new ATOM 0 HD2 ARG A 10 11.950 -6.891 -14.840 1.00 0.00 H new ATOM 0 HD3 ARG A 10 12.823 -7.931 -13.732 1.00 0.00 H new ATOM 0 HE ARG A 10 10.150 -8.792 -13.584 1.00 0.00 H new ATOM 0 HH11 ARG A 10 12.529 -8.506 -16.226 1.00 0.00 H new ATOM 0 HH12 ARG A 10 11.860 -9.889 -17.098 1.00 0.00 H new ATOM 0 HH21 ARG A 10 9.357 -10.544 -14.709 1.00 0.00 H new ATOM 0 HH22 ARG A 10 10.078 -11.033 -16.246 1.00 0.00 H new ATOM 168 N THR A 11 8.051 -7.059 -10.735 1.00 0.00 N ATOM 169 CA THR A 11 6.668 -6.645 -11.019 1.00 0.00 C ATOM 170 C THR A 11 5.721 -7.226 -9.951 1.00 0.00 C ATOM 171 O THR A 11 5.027 -8.224 -10.175 1.00 0.00 O ATOM 172 CB THR A 11 6.219 -7.039 -12.478 1.00 0.00 C ATOM 173 OG1 THR A 11 6.450 -8.437 -12.709 1.00 0.00 O ATOM 174 CG2 THR A 11 6.958 -6.221 -13.561 1.00 0.00 C ATOM 0 H THR A 11 8.150 -8.050 -10.517 1.00 0.00 H new ATOM 0 HA THR A 11 6.619 -5.557 -10.972 1.00 0.00 H new ATOM 0 HB THR A 11 5.155 -6.815 -12.551 1.00 0.00 H new ATOM 0 HG1 THR A 11 6.078 -8.957 -11.966 1.00 0.00 H new ATOM 0 HG21 THR A 11 6.614 -6.530 -14.548 1.00 0.00 H new ATOM 0 HG22 THR A 11 6.751 -5.160 -13.420 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.031 -6.396 -13.480 1.00 0.00 H new ATOM 182 N SER A 12 5.764 -6.616 -8.754 1.00 0.00 N ATOM 183 CA SER A 12 4.821 -6.911 -7.655 1.00 0.00 C ATOM 184 C SER A 12 3.549 -6.039 -7.744 1.00 0.00 C ATOM 185 O SER A 12 2.577 -6.298 -7.026 1.00 0.00 O ATOM 186 CB SER A 12 5.513 -6.683 -6.289 1.00 0.00 C ATOM 187 OG SER A 12 6.604 -7.563 -6.112 1.00 0.00 O ATOM 0 H SER A 12 6.454 -5.903 -8.518 1.00 0.00 H new ATOM 0 HA SER A 12 4.521 -7.955 -7.748 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.860 -5.652 -6.223 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.792 -6.829 -5.485 1.00 0.00 H new ATOM 0 HG SER A 12 7.379 -7.227 -6.608 1.00 0.00 H new ATOM 193 N TYR A 13 3.578 -4.993 -8.615 1.00 0.00 N ATOM 194 CA TYR A 13 2.515 -3.988 -8.748 1.00 0.00 C ATOM 195 C TYR A 13 2.286 -3.193 -7.427 1.00 0.00 C ATOM 196 O TYR A 13 1.263 -2.518 -7.254 1.00 0.00 O ATOM 197 CB TYR A 13 1.206 -4.661 -9.285 1.00 0.00 C ATOM 198 CG TYR A 13 0.164 -3.662 -9.786 1.00 0.00 C ATOM 199 CD1 TYR A 13 -1.149 -3.644 -9.298 1.00 0.00 C ATOM 200 CD2 TYR A 13 0.524 -2.699 -10.722 1.00 0.00 C ATOM 201 CE1 TYR A 13 -2.057 -2.700 -9.729 1.00 0.00 C ATOM 202 CE2 TYR A 13 -0.385 -1.753 -11.163 1.00 0.00 C ATOM 203 CZ TYR A 13 -1.673 -1.759 -10.665 1.00 0.00 C ATOM 204 OH TYR A 13 -2.578 -0.806 -11.083 1.00 0.00 O ATOM 0 H TYR A 13 4.360 -4.832 -9.250 1.00 0.00 H new ATOM 0 HA TYR A 13 2.833 -3.246 -9.480 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.464 -5.341 -10.097 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.766 -5.264 -8.491 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.455 -4.382 -8.572 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.531 -2.689 -11.112 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.063 -2.696 -9.337 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.089 -1.014 -11.893 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.153 -0.218 -11.742 1.00 0.00 H new ATOM 214 N ASP A 14 3.291 -3.223 -6.529 1.00 0.00 N ATOM 215 CA ASP A 14 3.177 -2.618 -5.192 1.00 0.00 C ATOM 216 C ASP A 14 3.793 -1.203 -5.155 1.00 0.00 C ATOM 217 O ASP A 14 3.527 -0.436 -4.224 1.00 0.00 O ATOM 218 CB ASP A 14 3.823 -3.551 -4.128 1.00 0.00 C ATOM 219 CG ASP A 14 3.404 -3.208 -2.679 1.00 0.00 C ATOM 220 OD1 ASP A 14 2.183 -3.061 -2.418 1.00 0.00 O ATOM 221 OD2 ASP A 14 4.269 -3.113 -1.790 1.00 0.00 O ATOM 0 H ASP A 14 4.194 -3.663 -6.709 1.00 0.00 H new ATOM 0 HA ASP A 14 2.119 -2.506 -4.954 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.547 -4.583 -4.344 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.908 -3.488 -4.210 1.00 0.00 H new ATOM 226 N CYS A 15 4.608 -0.859 -6.182 1.00 0.00 N ATOM 227 CA CYS A 15 5.212 0.485 -6.320 1.00 0.00 C ATOM 228 C CYS A 15 4.134 1.562 -6.542 1.00 0.00 C ATOM 229 O CYS A 15 3.487 1.599 -7.593 1.00 0.00 O ATOM 230 CB CYS A 15 6.249 0.511 -7.466 1.00 0.00 C ATOM 231 SG CYS A 15 7.834 -0.274 -7.055 1.00 0.00 S ATOM 0 H CYS A 15 4.863 -1.502 -6.932 1.00 0.00 H new ATOM 0 HA CYS A 15 5.727 0.711 -5.386 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.824 0.011 -8.337 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.433 1.547 -7.751 1.00 0.00 H new ATOM 236 N CYS A 16 3.939 2.416 -5.524 1.00 0.00 N ATOM 237 CA CYS A 16 3.001 3.544 -5.585 1.00 0.00 C ATOM 238 C CYS A 16 3.590 4.674 -6.451 1.00 0.00 C ATOM 239 O CYS A 16 2.914 5.222 -7.332 1.00 0.00 O ATOM 240 CB CYS A 16 2.696 4.034 -4.156 1.00 0.00 C ATOM 241 SG CYS A 16 1.932 2.757 -3.101 1.00 0.00 S ATOM 0 H CYS A 16 4.430 2.341 -4.633 1.00 0.00 H new ATOM 0 HA CYS A 16 2.067 3.223 -6.046 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.621 4.373 -3.691 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.031 4.896 -4.209 1.00 0.00 H new ATOM 246 N THR A 17 4.872 5.002 -6.196 1.00 0.00 N ATOM 247 CA THR A 17 5.642 5.984 -6.985 1.00 0.00 C ATOM 248 C THR A 17 6.999 5.362 -7.370 1.00 0.00 C ATOM 249 O THR A 17 7.919 5.270 -6.542 1.00 0.00 O ATOM 250 CB THR A 17 5.836 7.333 -6.199 1.00 0.00 C ATOM 251 OG1 THR A 17 6.278 7.063 -4.854 1.00 0.00 O ATOM 252 CG2 THR A 17 4.543 8.165 -6.149 1.00 0.00 C ATOM 0 H THR A 17 5.406 4.590 -5.431 1.00 0.00 H new ATOM 0 HA THR A 17 5.086 6.228 -7.890 1.00 0.00 H new ATOM 0 HB THR A 17 6.590 7.911 -6.734 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.990 6.390 -4.873 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.725 9.087 -5.597 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.226 8.406 -7.164 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.761 7.592 -5.651 1.00 0.00 H new ATOM 260 N GLY A 18 7.088 4.896 -8.632 1.00 0.00 N ATOM 261 CA GLY A 18 8.283 4.223 -9.161 1.00 0.00 C ATOM 262 C GLY A 18 7.950 2.858 -9.756 1.00 0.00 C ATOM 263 O GLY A 18 6.774 2.553 -10.003 1.00 0.00 O ATOM 0 H GLY A 18 6.331 4.978 -9.311 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.744 4.849 -9.925 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.015 4.102 -8.363 1.00 0.00 H new ATOM 267 N SER A 19 8.994 2.046 -10.004 1.00 0.00 N ATOM 268 CA SER A 19 8.867 0.649 -10.470 1.00 0.00 C ATOM 269 C SER A 19 10.022 -0.180 -9.884 1.00 0.00 C ATOM 270 O SER A 19 11.151 0.324 -9.754 1.00 0.00 O ATOM 271 CB SER A 19 8.872 0.558 -12.020 1.00 0.00 C ATOM 272 OG SER A 19 7.779 1.270 -12.588 1.00 0.00 O ATOM 0 H SER A 19 9.962 2.343 -9.886 1.00 0.00 H new ATOM 0 HA SER A 19 7.911 0.254 -10.126 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.809 0.959 -12.406 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.824 -0.488 -12.324 1.00 0.00 H new ATOM 0 HG SER A 19 7.812 1.195 -13.565 1.00 0.00 H new ATOM 278 N CYS A 20 9.726 -1.443 -9.531 1.00 0.00 N ATOM 279 CA CYS A 20 10.710 -2.372 -8.956 1.00 0.00 C ATOM 280 C CYS A 20 11.698 -2.848 -10.039 1.00 0.00 C ATOM 281 O CYS A 20 11.373 -3.705 -10.859 1.00 0.00 O ATOM 282 CB CYS A 20 9.983 -3.565 -8.303 1.00 0.00 C ATOM 283 SG CYS A 20 8.768 -3.111 -7.027 1.00 0.00 S ATOM 0 H CYS A 20 8.796 -1.847 -9.637 1.00 0.00 H new ATOM 0 HA CYS A 20 11.283 -1.855 -8.187 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.476 -4.134 -9.082 1.00 0.00 H new ATOM 0 HB3 CYS A 20 10.726 -4.226 -7.858 1.00 0.00 H new ATOM 288 N ARG A 21 12.886 -2.235 -10.078 1.00 0.00 N ATOM 289 CA ARG A 21 13.953 -2.616 -11.020 1.00 0.00 C ATOM 290 C ARG A 21 15.140 -3.242 -10.259 1.00 0.00 C ATOM 291 O ARG A 21 15.607 -2.692 -9.256 1.00 0.00 O ATOM 292 CB ARG A 21 14.402 -1.396 -11.870 1.00 0.00 C ATOM 293 CG ARG A 21 13.306 -0.851 -12.820 1.00 0.00 C ATOM 294 CD ARG A 21 13.863 0.137 -13.860 1.00 0.00 C ATOM 295 NE ARG A 21 12.831 0.604 -14.812 1.00 0.00 N ATOM 296 CZ ARG A 21 12.574 0.059 -16.021 1.00 0.00 C ATOM 297 NH1 ARG A 21 13.161 -1.079 -16.395 1.00 0.00 N ATOM 298 NH2 ARG A 21 11.708 0.646 -16.840 1.00 0.00 N ATOM 0 H ARG A 21 13.138 -1.463 -9.461 1.00 0.00 H new ATOM 0 HA ARG A 21 13.560 -3.365 -11.707 1.00 0.00 H new ATOM 0 HB2 ARG A 21 14.718 -0.596 -11.200 1.00 0.00 H new ATOM 0 HB3 ARG A 21 15.273 -1.679 -12.461 1.00 0.00 H new ATOM 0 HG2 ARG A 21 12.829 -1.685 -13.335 1.00 0.00 H new ATOM 0 HG3 ARG A 21 12.533 -0.356 -12.232 1.00 0.00 H new ATOM 0 HD2 ARG A 21 14.293 0.996 -13.345 1.00 0.00 H new ATOM 0 HD3 ARG A 21 14.672 -0.341 -14.413 1.00 0.00 H new ATOM 0 HE ARG A 21 12.266 1.405 -14.532 1.00 0.00 H new ATOM 0 HH11 ARG A 21 13.812 -1.548 -15.765 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.959 -1.480 -17.311 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.239 1.506 -16.555 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.512 0.237 -17.753 1.00 0.00 H new ATOM 312 N ASN A 22 15.555 -4.440 -10.732 1.00 0.00 N ATOM 313 CA ASN A 22 16.699 -5.231 -10.205 1.00 0.00 C ATOM 314 C ASN A 22 16.519 -5.589 -8.706 1.00 0.00 C ATOM 315 O ASN A 22 17.479 -5.847 -7.975 1.00 0.00 O ATOM 316 CB ASN A 22 18.049 -4.506 -10.508 1.00 0.00 C ATOM 317 CG ASN A 22 19.290 -5.403 -10.362 1.00 0.00 C ATOM 318 OD1 ASN A 22 19.942 -5.430 -9.319 1.00 0.00 O ATOM 319 ND2 ASN A 22 19.622 -6.140 -11.408 1.00 0.00 N ATOM 0 H ASN A 22 15.091 -4.900 -11.515 1.00 0.00 H new ATOM 0 HA ASN A 22 16.725 -6.187 -10.727 1.00 0.00 H new ATOM 0 HB2 ASN A 22 18.017 -4.111 -11.523 1.00 0.00 H new ATOM 0 HB3 ASN A 22 18.150 -3.653 -9.837 1.00 0.00 H new ATOM 0 HD21 ASN A 22 20.437 -6.751 -11.363 1.00 0.00 H new ATOM 0 HD22 ASN A 22 19.063 -6.097 -12.260 1.00 0.00 H new ATOM 326 N GLY A 23 15.251 -5.650 -8.288 1.00 0.00 N ATOM 327 CA GLY A 23 14.883 -6.069 -6.936 1.00 0.00 C ATOM 328 C GLY A 23 14.555 -4.928 -5.972 1.00 0.00 C ATOM 329 O GLY A 23 14.218 -5.203 -4.810 1.00 0.00 O ATOM 0 H GLY A 23 14.454 -5.410 -8.877 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.019 -6.730 -6.999 1.00 0.00 H new ATOM 0 HA3 GLY A 23 15.702 -6.654 -6.518 1.00 0.00 H new ATOM 333 N LYS A 24 14.643 -3.651 -6.415 1.00 0.00 N ATOM 334 CA LYS A 24 14.259 -2.485 -5.569 1.00 0.00 C ATOM 335 C LYS A 24 13.484 -1.441 -6.393 1.00 0.00 C ATOM 336 O LYS A 24 13.785 -1.213 -7.563 1.00 0.00 O ATOM 337 CB LYS A 24 15.500 -1.819 -4.903 1.00 0.00 C ATOM 338 CG LYS A 24 16.209 -2.666 -3.817 1.00 0.00 C ATOM 339 CD LYS A 24 17.366 -1.919 -3.092 1.00 0.00 C ATOM 340 CE LYS A 24 18.689 -1.857 -3.889 1.00 0.00 C ATOM 341 NZ LYS A 24 18.569 -1.173 -5.207 1.00 0.00 N ATOM 0 H LYS A 24 14.974 -3.398 -7.346 1.00 0.00 H new ATOM 0 HA LYS A 24 13.613 -2.865 -4.777 1.00 0.00 H new ATOM 0 HB2 LYS A 24 16.224 -1.579 -5.682 1.00 0.00 H new ATOM 0 HB3 LYS A 24 15.188 -0.875 -4.456 1.00 0.00 H new ATOM 0 HG2 LYS A 24 15.473 -2.981 -3.077 1.00 0.00 H new ATOM 0 HG3 LYS A 24 16.606 -3.571 -4.277 1.00 0.00 H new ATOM 0 HD2 LYS A 24 17.042 -0.902 -2.871 1.00 0.00 H new ATOM 0 HD3 LYS A 24 17.555 -2.409 -2.137 1.00 0.00 H new ATOM 0 HE2 LYS A 24 19.439 -1.340 -3.290 1.00 0.00 H new ATOM 0 HE3 LYS A 24 19.053 -2.872 -4.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.499 -0.808 -5.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 18.227 -1.849 -5.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 17.897 -0.383 -5.128 1.00 0.00 H new ATOM 355 N CYS A 25 12.502 -0.796 -5.742 1.00 0.00 N ATOM 356 CA CYS A 25 11.614 0.209 -6.357 1.00 0.00 C ATOM 357 C CYS A 25 12.339 1.555 -6.520 1.00 0.00 C ATOM 358 O CYS A 25 13.157 1.928 -5.669 1.00 0.00 O ATOM 359 CB CYS A 25 10.349 0.389 -5.487 1.00 0.00 C ATOM 360 SG CYS A 25 8.976 1.246 -6.328 1.00 0.00 S ATOM 0 H CYS A 25 12.298 -0.960 -4.756 1.00 0.00 H new ATOM 0 HA CYS A 25 11.325 -0.143 -7.347 1.00 0.00 H new ATOM 0 HB2 CYS A 25 10.004 -0.592 -5.161 1.00 0.00 H new ATOM 0 HB3 CYS A 25 10.616 0.948 -4.590 1.00 0.00 H new HETATM 365 N NH2 A 26 12.057 2.269 -7.619 1.00 0.00 N TER 367 NH2 A 26