USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 177 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 Single : A 1 CYS N :NH3+ -118:sc= 0.115 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.1 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -15:sc= 0.893 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.251 2.226 -4.571 1.00 0.00 N ATOM 2 CA CYS A 1 10.191 2.007 -3.546 1.00 0.00 C ATOM 3 C CYS A 1 9.219 3.188 -3.556 1.00 0.00 C ATOM 4 O CYS A 1 9.424 4.164 -4.248 1.00 0.00 O ATOM 5 CB CYS A 1 10.837 1.877 -2.162 1.00 0.00 C ATOM 6 SG CYS A 1 11.375 3.501 -1.567 1.00 0.00 S ATOM 0 H1 CYS A 1 11.205 1.471 -5.284 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.103 3.147 -5.032 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.185 2.214 -4.113 1.00 0.00 H new ATOM 0 HA CYS A 1 9.646 1.092 -3.775 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.126 1.442 -1.460 1.00 0.00 H new ATOM 0 HB3 CYS A 1 11.689 1.200 -2.213 1.00 0.00 H new ATOM 13 N LYS A 2 8.158 3.103 -2.801 1.00 0.00 N ATOM 14 CA LYS A 2 7.177 4.219 -2.780 1.00 0.00 C ATOM 15 C LYS A 2 6.916 4.663 -1.340 1.00 0.00 C ATOM 16 O LYS A 2 7.391 4.065 -0.401 1.00 0.00 O ATOM 17 CB LYS A 2 5.868 3.750 -3.408 1.00 0.00 C ATOM 18 CG LYS A 2 6.009 3.742 -4.929 1.00 0.00 C ATOM 19 CD LYS A 2 5.436 5.038 -5.505 1.00 0.00 C ATOM 20 CE LYS A 2 4.774 4.751 -6.852 1.00 0.00 C ATOM 21 NZ LYS A 2 5.606 5.327 -7.947 1.00 0.00 N ATOM 0 H LYS A 2 7.930 2.311 -2.200 1.00 0.00 H new ATOM 0 HA LYS A 2 7.580 5.060 -3.345 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.617 2.752 -3.050 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.053 4.409 -3.111 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.058 3.642 -5.206 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.485 2.883 -5.348 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.709 5.465 -4.814 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.229 5.775 -5.628 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.662 3.676 -6.993 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.773 5.181 -6.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 5.156 5.132 -8.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.691 6.355 -7.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.552 4.896 -7.927 1.00 0.00 H new ATOM 35 N GLY A 3 6.156 5.705 -1.162 1.00 0.00 N ATOM 36 CA GLY A 3 5.856 6.184 0.218 1.00 0.00 C ATOM 37 C GLY A 3 4.346 6.137 0.443 1.00 0.00 C ATOM 38 O GLY A 3 3.580 5.956 -0.483 1.00 0.00 O ATOM 0 H GLY A 3 5.728 6.248 -1.912 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.366 5.560 0.952 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.225 7.201 0.352 1.00 0.00 H new ATOM 42 N LYS A 4 3.901 6.298 1.658 1.00 0.00 N ATOM 43 CA LYS A 4 2.450 6.259 1.920 1.00 0.00 C ATOM 44 C LYS A 4 1.727 7.159 0.921 1.00 0.00 C ATOM 45 O LYS A 4 2.294 8.087 0.377 1.00 0.00 O ATOM 46 CB LYS A 4 2.194 6.731 3.345 1.00 0.00 C ATOM 47 CG LYS A 4 2.203 8.255 3.398 1.00 0.00 C ATOM 48 CD LYS A 4 2.696 8.719 4.769 1.00 0.00 C ATOM 49 CE LYS A 4 1.709 9.736 5.346 1.00 0.00 C ATOM 50 NZ LYS A 4 1.664 9.597 6.830 1.00 0.00 N ATOM 0 H LYS A 4 4.487 6.455 2.478 1.00 0.00 H new ATOM 0 HA LYS A 4 2.074 5.242 1.806 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.234 6.352 3.696 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.957 6.331 4.012 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.849 8.652 2.615 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.201 8.641 3.211 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.791 7.866 5.441 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.686 9.167 4.680 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.011 10.747 5.074 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.717 9.575 4.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.993 10.288 7.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.357 8.635 7.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.611 9.771 7.224 1.00 0.00 H new ATOM 64 N GLY A 5 0.489 6.874 0.661 1.00 0.00 N ATOM 65 CA GLY A 5 -0.273 7.692 -0.321 1.00 0.00 C ATOM 66 C GLY A 5 -0.158 7.007 -1.676 1.00 0.00 C ATOM 67 O GLY A 5 -1.108 6.910 -2.426 1.00 0.00 O ATOM 0 H GLY A 5 -0.033 6.108 1.086 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.318 7.776 -0.021 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.127 8.705 -0.368 1.00 0.00 H new ATOM 71 N ALA A 6 1.006 6.501 -1.976 1.00 0.00 N ATOM 72 CA ALA A 6 1.197 5.786 -3.259 1.00 0.00 C ATOM 73 C ALA A 6 0.474 4.450 -3.160 1.00 0.00 C ATOM 74 O ALA A 6 1.080 3.426 -2.913 1.00 0.00 O ATOM 75 CB ALA A 6 2.686 5.541 -3.492 1.00 0.00 C ATOM 0 H ALA A 6 1.834 6.555 -1.382 1.00 0.00 H new ATOM 0 HA ALA A 6 0.803 6.376 -4.086 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.825 5.015 -4.436 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.211 6.496 -3.528 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.087 4.937 -2.678 1.00 0.00 H new ATOM 81 N LYS A 7 -0.822 4.465 -3.318 1.00 0.00 N ATOM 82 CA LYS A 7 -1.615 3.213 -3.209 1.00 0.00 C ATOM 83 C LYS A 7 -0.835 2.030 -3.776 1.00 0.00 C ATOM 84 O LYS A 7 0.070 2.183 -4.571 1.00 0.00 O ATOM 85 CB LYS A 7 -2.938 3.377 -3.961 1.00 0.00 C ATOM 86 CG LYS A 7 -2.689 3.216 -5.458 1.00 0.00 C ATOM 87 CD LYS A 7 -3.767 3.964 -6.246 1.00 0.00 C ATOM 88 CE LYS A 7 -3.598 5.472 -6.051 1.00 0.00 C ATOM 89 NZ LYS A 7 -4.931 6.132 -6.122 1.00 0.00 N ATOM 0 H LYS A 7 -1.368 5.302 -3.520 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.818 3.017 -2.156 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.659 2.635 -3.618 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.368 4.357 -3.755 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.703 3.603 -5.716 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.697 2.159 -5.726 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.696 3.715 -7.305 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.757 3.653 -5.911 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.130 5.675 -5.088 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.938 5.877 -6.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.818 7.157 -5.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.360 5.948 -7.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.547 5.752 -5.375 1.00 0.00 H new ATOM 103 N CYS A 8 -1.183 0.850 -3.359 1.00 0.00 N ATOM 104 CA CYS A 8 -0.461 -0.351 -3.853 1.00 0.00 C ATOM 105 C CYS A 8 -1.505 -1.401 -4.271 1.00 0.00 C ATOM 106 O CYS A 8 -2.694 -1.154 -4.210 1.00 0.00 O ATOM 107 CB CYS A 8 0.476 -0.845 -2.715 1.00 0.00 C ATOM 108 SG CYS A 8 0.162 -2.571 -2.242 1.00 0.00 S ATOM 0 H CYS A 8 -1.936 0.664 -2.697 1.00 0.00 H new ATOM 0 HA CYS A 8 0.157 -0.140 -4.725 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.513 -0.744 -3.035 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.348 -0.205 -1.842 1.00 0.00 H new ATOM 113 N SER A 9 -1.086 -2.564 -4.694 1.00 0.00 N ATOM 114 CA SER A 9 -2.076 -3.600 -5.105 1.00 0.00 C ATOM 115 C SER A 9 -2.417 -4.474 -3.904 1.00 0.00 C ATOM 116 O SER A 9 -3.564 -4.759 -3.631 1.00 0.00 O ATOM 117 CB SER A 9 -1.485 -4.462 -6.219 1.00 0.00 C ATOM 118 OG SER A 9 -2.262 -4.302 -7.399 1.00 0.00 O ATOM 0 H SER A 9 -0.107 -2.840 -4.772 1.00 0.00 H new ATOM 0 HA SER A 9 -2.981 -3.115 -5.471 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.451 -4.173 -6.409 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.473 -5.509 -5.917 1.00 0.00 H new ATOM 0 HG SER A 9 -1.884 -4.853 -8.116 1.00 0.00 H new ATOM 124 N ARG A 10 -1.425 -4.892 -3.181 1.00 0.00 N ATOM 125 CA ARG A 10 -1.681 -5.742 -1.983 1.00 0.00 C ATOM 126 C ARG A 10 -0.370 -5.999 -1.237 1.00 0.00 C ATOM 127 O ARG A 10 -0.036 -5.306 -0.297 1.00 0.00 O ATOM 128 CB ARG A 10 -2.294 -7.074 -2.426 1.00 0.00 C ATOM 129 CG ARG A 10 -2.397 -8.025 -1.232 1.00 0.00 C ATOM 130 CD ARG A 10 -2.530 -9.462 -1.738 1.00 0.00 C ATOM 131 NE ARG A 10 -2.199 -10.411 -0.637 1.00 0.00 N ATOM 132 CZ ARG A 10 -2.515 -11.674 -0.740 1.00 0.00 C ATOM 133 NH1 ARG A 10 -3.122 -12.114 -1.808 1.00 0.00 N ATOM 134 NH2 ARG A 10 -2.221 -12.498 0.229 1.00 0.00 N ATOM 0 H ARG A 10 -0.443 -4.684 -3.364 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.373 -5.227 -1.317 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.282 -6.905 -2.853 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.682 -7.523 -3.208 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.514 -7.930 -0.600 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.258 -7.763 -0.617 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.545 -9.641 -2.093 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.863 -9.624 -2.584 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.724 -10.073 0.200 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.351 -11.471 -2.566 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.367 -13.101 -1.885 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.746 -12.155 1.064 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.467 -13.485 0.151 1.00 0.00 H new ATOM 148 N LEU A 11 0.374 -6.992 -1.637 1.00 0.00 N ATOM 149 CA LEU A 11 1.655 -7.285 -0.937 1.00 0.00 C ATOM 150 C LEU A 11 2.813 -7.239 -1.933 1.00 0.00 C ATOM 151 O LEU A 11 3.778 -7.968 -1.813 1.00 0.00 O ATOM 152 CB LEU A 11 1.582 -8.673 -0.299 1.00 0.00 C ATOM 153 CG LEU A 11 1.423 -8.527 1.216 1.00 0.00 C ATOM 154 CD1 LEU A 11 0.065 -9.086 1.644 1.00 0.00 C ATOM 155 CD2 LEU A 11 2.539 -9.300 1.923 1.00 0.00 C ATOM 0 H LEU A 11 0.151 -7.612 -2.416 1.00 0.00 H new ATOM 0 HA LEU A 11 1.820 -6.537 -0.162 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.742 -9.232 -0.712 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.485 -9.239 -0.528 1.00 0.00 H new ATOM 0 HG LEU A 11 1.483 -7.473 1.487 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.048 -8.982 2.723 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.730 -8.535 1.141 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.004 -10.140 1.373 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.426 -9.196 3.002 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.480 -10.354 1.652 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.507 -8.901 1.619 1.00 0.00 H new ATOM 167 N MET A 12 2.731 -6.381 -2.913 1.00 0.00 N ATOM 168 CA MET A 12 3.834 -6.286 -3.909 1.00 0.00 C ATOM 169 C MET A 12 5.082 -5.725 -3.224 1.00 0.00 C ATOM 170 O MET A 12 6.157 -5.704 -3.790 1.00 0.00 O ATOM 171 CB MET A 12 3.415 -5.358 -5.050 1.00 0.00 C ATOM 172 CG MET A 12 2.331 -6.038 -5.888 1.00 0.00 C ATOM 173 SD MET A 12 2.871 -6.128 -7.614 1.00 0.00 S ATOM 174 CE MET A 12 1.351 -6.841 -8.291 1.00 0.00 C ATOM 0 H MET A 12 1.950 -5.743 -3.066 1.00 0.00 H new ATOM 0 HA MET A 12 4.051 -7.275 -4.312 1.00 0.00 H new ATOM 0 HB2 MET A 12 3.042 -4.416 -4.648 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.276 -5.120 -5.674 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.134 -7.039 -5.505 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.397 -5.480 -5.816 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.464 -6.985 -9.366 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.156 -7.802 -7.815 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.516 -6.166 -8.101 1.00 0.00 H new ATOM 184 N TYR A 13 4.947 -5.271 -2.007 1.00 0.00 N ATOM 185 CA TYR A 13 6.123 -4.712 -1.280 1.00 0.00 C ATOM 186 C TYR A 13 6.649 -3.483 -2.022 1.00 0.00 C ATOM 187 O TYR A 13 7.793 -3.435 -2.428 1.00 0.00 O ATOM 188 CB TYR A 13 7.222 -5.774 -1.196 1.00 0.00 C ATOM 189 CG TYR A 13 6.779 -6.884 -0.278 1.00 0.00 C ATOM 190 CD1 TYR A 13 6.234 -6.581 0.975 1.00 0.00 C ATOM 191 CD2 TYR A 13 6.912 -8.220 -0.678 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.823 -7.610 1.828 1.00 0.00 C ATOM 193 CE2 TYR A 13 6.501 -9.249 0.176 1.00 0.00 C ATOM 194 CZ TYR A 13 5.956 -8.945 1.430 1.00 0.00 C ATOM 195 OH TYR A 13 5.550 -9.961 2.270 1.00 0.00 O ATOM 0 H TYR A 13 4.071 -5.263 -1.484 1.00 0.00 H new ATOM 0 HA TYR A 13 5.823 -4.421 -0.273 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.435 -6.172 -2.188 1.00 0.00 H new ATOM 0 HB3 TYR A 13 8.146 -5.329 -0.826 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.131 -5.551 1.283 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.332 -8.455 -1.645 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.403 -7.374 2.795 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.604 -10.279 -0.132 1.00 0.00 H new ATOM 0 HH TYR A 13 5.712 -10.826 1.839 1.00 0.00 H new ATOM 205 N ASP A 14 5.825 -2.486 -2.201 1.00 0.00 N ATOM 206 CA ASP A 14 6.284 -1.261 -2.912 1.00 0.00 C ATOM 207 C ASP A 14 6.528 -0.147 -1.894 1.00 0.00 C ATOM 208 O ASP A 14 7.495 0.585 -1.981 1.00 0.00 O ATOM 209 CB ASP A 14 5.217 -0.811 -3.913 1.00 0.00 C ATOM 210 CG ASP A 14 4.440 -2.027 -4.423 1.00 0.00 C ATOM 211 OD1 ASP A 14 4.945 -2.700 -5.305 1.00 0.00 O ATOM 212 OD2 ASP A 14 3.353 -2.263 -3.922 1.00 0.00 O ATOM 0 H ASP A 14 4.855 -2.468 -1.886 1.00 0.00 H new ATOM 0 HA ASP A 14 7.208 -1.480 -3.447 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.535 -0.105 -3.439 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.685 -0.290 -4.748 1.00 0.00 H new ATOM 217 N CYS A 15 5.666 -0.013 -0.921 1.00 0.00 N ATOM 218 CA CYS A 15 5.868 1.054 0.101 1.00 0.00 C ATOM 219 C CYS A 15 7.241 0.894 0.716 1.00 0.00 C ATOM 220 O CYS A 15 7.603 -0.139 1.241 1.00 0.00 O ATOM 221 CB CYS A 15 4.802 0.971 1.197 1.00 0.00 C ATOM 222 SG CYS A 15 3.185 0.580 0.478 1.00 0.00 S ATOM 0 H CYS A 15 4.837 -0.592 -0.790 1.00 0.00 H new ATOM 0 HA CYS A 15 5.784 2.026 -0.384 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.078 0.207 1.924 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.749 1.918 1.734 1.00 0.00 H new ATOM 227 N CYS A 16 8.001 1.930 0.638 1.00 0.00 N ATOM 228 CA CYS A 16 9.367 1.921 1.187 1.00 0.00 C ATOM 229 C CYS A 16 9.337 1.518 2.663 1.00 0.00 C ATOM 230 O CYS A 16 10.281 0.953 3.182 1.00 0.00 O ATOM 231 CB CYS A 16 9.931 3.325 1.042 1.00 0.00 C ATOM 232 SG CYS A 16 11.620 3.220 0.416 1.00 0.00 S ATOM 0 H CYS A 16 7.725 2.810 0.203 1.00 0.00 H new ATOM 0 HA CYS A 16 9.988 1.203 0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.313 3.910 0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.918 3.837 2.004 1.00 0.00 H new ATOM 237 N THR A 17 8.262 1.803 3.345 1.00 0.00 N ATOM 238 CA THR A 17 8.178 1.435 4.787 1.00 0.00 C ATOM 239 C THR A 17 6.778 0.905 5.099 1.00 0.00 C ATOM 240 O THR A 17 5.830 1.167 4.384 1.00 0.00 O ATOM 241 CB THR A 17 8.457 2.670 5.647 1.00 0.00 C ATOM 242 OG1 THR A 17 7.778 3.790 5.097 1.00 0.00 O ATOM 243 CG2 THR A 17 9.962 2.946 5.672 1.00 0.00 C ATOM 0 H THR A 17 7.440 2.274 2.967 1.00 0.00 H new ATOM 0 HA THR A 17 8.916 0.664 5.007 1.00 0.00 H new ATOM 0 HB THR A 17 8.105 2.494 6.663 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.954 4.582 5.647 1.00 0.00 H new ATOM 0 HG21 THR A 17 10.160 3.826 6.284 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.483 2.086 6.093 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.316 3.124 4.657 1.00 0.00 H new ATOM 251 N GLY A 18 6.638 0.160 6.162 1.00 0.00 N ATOM 252 CA GLY A 18 5.297 -0.386 6.518 1.00 0.00 C ATOM 253 C GLY A 18 4.801 -1.296 5.395 1.00 0.00 C ATOM 254 O GLY A 18 5.574 -1.962 4.736 1.00 0.00 O ATOM 0 H GLY A 18 7.393 -0.094 6.799 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.356 -0.944 7.453 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.592 0.429 6.678 1.00 0.00 H new ATOM 258 N SER A 19 3.516 -1.330 5.170 1.00 0.00 N ATOM 259 CA SER A 19 2.974 -2.199 4.087 1.00 0.00 C ATOM 260 C SER A 19 1.686 -1.585 3.532 1.00 0.00 C ATOM 261 O SER A 19 1.158 -0.633 4.070 1.00 0.00 O ATOM 262 CB SER A 19 2.672 -3.588 4.651 1.00 0.00 C ATOM 263 OG SER A 19 1.394 -3.575 5.273 1.00 0.00 O ATOM 0 H SER A 19 2.819 -0.795 5.688 1.00 0.00 H new ATOM 0 HA SER A 19 3.710 -2.282 3.288 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.693 -4.330 3.853 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.437 -3.874 5.372 1.00 0.00 H new ATOM 0 HG SER A 19 1.197 -4.464 5.634 1.00 0.00 H new ATOM 269 N CYS A 20 1.179 -2.126 2.459 1.00 0.00 N ATOM 270 CA CYS A 20 -0.071 -1.578 1.864 1.00 0.00 C ATOM 271 C CYS A 20 -1.183 -1.582 2.915 1.00 0.00 C ATOM 272 O CYS A 20 -1.620 -2.624 3.365 1.00 0.00 O ATOM 273 CB CYS A 20 -0.497 -2.453 0.685 1.00 0.00 C ATOM 274 SG CYS A 20 0.926 -2.747 -0.385 1.00 0.00 S ATOM 0 H CYS A 20 1.578 -2.926 1.968 1.00 0.00 H new ATOM 0 HA CYS A 20 0.108 -0.558 1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.897 -3.401 1.046 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.294 -1.964 0.124 1.00 0.00 H new ATOM 279 N ARG A 21 -1.651 -0.431 3.306 1.00 0.00 N ATOM 280 CA ARG A 21 -2.739 -0.379 4.320 1.00 0.00 C ATOM 281 C ARG A 21 -3.964 0.301 3.710 1.00 0.00 C ATOM 282 O ARG A 21 -3.850 1.243 2.949 1.00 0.00 O ATOM 283 CB ARG A 21 -2.268 0.408 5.544 1.00 0.00 C ATOM 284 CG ARG A 21 -1.849 -0.571 6.642 1.00 0.00 C ATOM 285 CD ARG A 21 -1.859 0.141 7.996 1.00 0.00 C ATOM 286 NE ARG A 21 -1.201 -0.726 9.014 1.00 0.00 N ATOM 287 CZ ARG A 21 -0.832 -0.225 10.164 1.00 0.00 C ATOM 288 NH1 ARG A 21 -1.040 1.037 10.428 1.00 0.00 N ATOM 289 NH2 ARG A 21 -0.255 -0.989 11.050 1.00 0.00 N ATOM 0 H ARG A 21 -1.328 0.475 2.968 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.999 -1.392 4.627 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.431 1.053 5.276 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.067 1.056 5.904 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.529 -1.423 6.663 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.854 -0.963 6.433 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.337 1.095 7.922 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.883 0.361 8.296 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.038 -1.713 8.813 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.492 1.635 9.736 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.751 1.425 11.326 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.093 -1.975 10.845 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.034 -0.600 11.948 1.00 0.00 H new ATOM 303 N SER A 22 -5.138 -0.173 4.027 1.00 0.00 N ATOM 304 CA SER A 22 -6.368 0.445 3.455 1.00 0.00 C ATOM 305 C SER A 22 -6.222 0.534 1.935 1.00 0.00 C ATOM 306 O SER A 22 -6.872 1.329 1.283 1.00 0.00 O ATOM 307 CB SER A 22 -6.552 1.849 4.033 1.00 0.00 C ATOM 308 OG SER A 22 -7.502 2.559 3.249 1.00 0.00 O ATOM 0 H SER A 22 -5.299 -0.960 4.656 1.00 0.00 H new ATOM 0 HA SER A 22 -7.236 -0.164 3.707 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.890 1.787 5.067 1.00 0.00 H new ATOM 0 HB3 SER A 22 -5.600 2.380 4.040 1.00 0.00 H new ATOM 0 HG SER A 22 -7.639 2.092 2.399 1.00 0.00 H new ATOM 314 N GLY A 23 -5.369 -0.275 1.366 1.00 0.00 N ATOM 315 CA GLY A 23 -5.170 -0.240 -0.111 1.00 0.00 C ATOM 316 C GLY A 23 -4.177 0.864 -0.466 1.00 0.00 C ATOM 317 O GLY A 23 -3.711 0.959 -1.584 1.00 0.00 O ATOM 0 H GLY A 23 -4.800 -0.961 1.863 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.799 -1.203 -0.461 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.121 -0.063 -0.613 1.00 0.00 H new ATOM 321 N LYS A 24 -3.847 1.703 0.475 1.00 0.00 N ATOM 322 CA LYS A 24 -2.885 2.793 0.182 1.00 0.00 C ATOM 323 C LYS A 24 -1.546 2.483 0.834 1.00 0.00 C ATOM 324 O LYS A 24 -1.477 1.808 1.840 1.00 0.00 O ATOM 325 CB LYS A 24 -3.409 4.120 0.721 1.00 0.00 C ATOM 326 CG LYS A 24 -4.207 4.821 -0.376 1.00 0.00 C ATOM 327 CD LYS A 24 -4.145 6.337 -0.174 1.00 0.00 C ATOM 328 CE LYS A 24 -4.611 7.036 -1.452 1.00 0.00 C ATOM 329 NZ LYS A 24 -5.856 7.805 -1.168 1.00 0.00 N ATOM 0 H LYS A 24 -4.202 1.679 1.431 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.761 2.869 -0.898 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.039 3.950 1.594 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.580 4.749 1.044 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.805 4.559 -1.355 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.244 4.484 -0.356 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.776 6.630 0.665 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.127 6.642 0.071 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.832 7.705 -1.819 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.795 6.301 -2.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.175 8.281 -2.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.597 7.155 -0.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.665 8.516 -0.433 1.00 0.00 H new ATOM 343 N CYS A 25 -0.480 2.980 0.279 1.00 0.00 N ATOM 344 CA CYS A 25 0.847 2.712 0.889 1.00 0.00 C ATOM 345 C CYS A 25 0.876 3.333 2.285 1.00 0.00 C ATOM 346 O CYS A 25 0.016 4.116 2.638 1.00 0.00 O ATOM 347 CB CYS A 25 1.958 3.336 0.036 1.00 0.00 C ATOM 348 SG CYS A 25 2.843 2.042 -0.877 1.00 0.00 S ATOM 0 H CYS A 25 -0.469 3.555 -0.563 1.00 0.00 H new ATOM 0 HA CYS A 25 1.010 1.636 0.947 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.531 4.057 -0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.653 3.883 0.673 1.00 0.00 H new HETATM 353 N NH2 A 26 1.844 3.022 3.096 1.00 0.00 N TER 355 NH2 A 26