USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 hydrogens (0 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+ -110:sc= 0.102 (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 137:sc= -0.829 (180deg=-2.41!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.512 USER MOD Single : A 19 SER OG : rot 180:sc= -0.136 USER MOD Single : A 22 SER OG : rot -54:sc= 0.869 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.334 2.385 -4.199 1.00 0.00 N ATOM 2 CA CYS A 1 10.263 2.152 -3.188 1.00 0.00 C ATOM 3 C CYS A 1 9.205 3.252 -3.300 1.00 0.00 C ATOM 4 O CYS A 1 9.396 4.245 -3.974 1.00 0.00 O ATOM 5 CB CYS A 1 10.869 2.169 -1.784 1.00 0.00 C ATOM 6 SG CYS A 1 11.295 3.864 -1.308 1.00 0.00 S ATOM 0 H1 CYS A 1 11.279 1.655 -4.938 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.207 3.323 -4.629 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.264 2.339 -3.736 1.00 0.00 H new ATOM 0 HA CYS A 1 9.800 1.182 -3.371 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.161 1.750 -1.069 1.00 0.00 H new ATOM 0 HB3 CYS A 1 11.759 1.541 -1.757 1.00 0.00 H new ATOM 13 N LYS A 2 8.088 3.083 -2.648 1.00 0.00 N ATOM 14 CA LYS A 2 7.024 4.119 -2.723 1.00 0.00 C ATOM 15 C LYS A 2 6.741 4.681 -1.330 1.00 0.00 C ATOM 16 O LYS A 2 7.196 4.165 -0.334 1.00 0.00 O ATOM 17 CB LYS A 2 5.751 3.494 -3.286 1.00 0.00 C ATOM 18 CG LYS A 2 5.862 3.409 -4.806 1.00 0.00 C ATOM 19 CD LYS A 2 5.327 4.701 -5.427 1.00 0.00 C ATOM 20 CE LYS A 2 5.830 4.826 -6.867 1.00 0.00 C ATOM 21 NZ LYS A 2 4.732 4.467 -7.809 1.00 0.00 N ATOM 0 H LYS A 2 7.868 2.273 -2.068 1.00 0.00 H new ATOM 0 HA LYS A 2 7.357 4.928 -3.373 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.603 2.500 -2.864 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.884 4.092 -3.006 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.901 3.255 -5.098 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.297 2.553 -5.176 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.237 4.700 -5.411 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.654 5.560 -4.841 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.169 5.844 -7.058 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.686 4.170 -7.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 5.073 4.552 -8.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.428 3.488 -7.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.927 5.110 -7.666 1.00 0.00 H new ATOM 35 N GLY A 3 5.979 5.738 -1.259 1.00 0.00 N ATOM 36 CA GLY A 3 5.650 6.338 0.066 1.00 0.00 C ATOM 37 C GLY A 3 4.160 6.142 0.341 1.00 0.00 C ATOM 38 O GLY A 3 3.438 5.612 -0.482 1.00 0.00 O ATOM 0 H GLY A 3 5.569 6.213 -2.063 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.243 5.868 0.850 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.898 7.399 0.071 1.00 0.00 H new ATOM 42 N LYS A 4 3.683 6.557 1.482 1.00 0.00 N ATOM 43 CA LYS A 4 2.248 6.381 1.780 1.00 0.00 C ATOM 44 C LYS A 4 1.416 7.113 0.727 1.00 0.00 C ATOM 45 O LYS A 4 1.858 8.068 0.120 1.00 0.00 O ATOM 46 CB LYS A 4 1.957 6.930 3.178 1.00 0.00 C ATOM 47 CG LYS A 4 1.638 8.426 3.111 1.00 0.00 C ATOM 48 CD LYS A 4 1.893 9.069 4.476 1.00 0.00 C ATOM 49 CE LYS A 4 0.991 10.296 4.637 1.00 0.00 C ATOM 50 NZ LYS A 4 1.666 11.301 5.506 1.00 0.00 N ATOM 0 H LYS A 4 4.230 7.009 2.215 1.00 0.00 H new ATOM 0 HA LYS A 4 1.985 5.323 1.754 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.117 6.393 3.619 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.817 6.764 3.827 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.255 8.906 2.351 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.599 8.573 2.817 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.694 8.351 5.271 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.940 9.360 4.564 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.774 10.731 3.661 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.037 10.004 5.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.053 12.134 5.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.852 10.883 6.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.566 11.588 5.070 1.00 0.00 H new ATOM 64 N GLY A 5 0.218 6.663 0.507 1.00 0.00 N ATOM 65 CA GLY A 5 -0.650 7.317 -0.509 1.00 0.00 C ATOM 66 C GLY A 5 -0.397 6.671 -1.873 1.00 0.00 C ATOM 67 O GLY A 5 -1.286 6.564 -2.695 1.00 0.00 O ATOM 0 H GLY A 5 -0.201 5.867 0.988 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.699 7.212 -0.232 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.438 8.385 -0.554 1.00 0.00 H new ATOM 71 N ALA A 6 0.809 6.237 -2.117 1.00 0.00 N ATOM 72 CA ALA A 6 1.119 5.595 -3.422 1.00 0.00 C ATOM 73 C ALA A 6 0.372 4.268 -3.523 1.00 0.00 C ATOM 74 O ALA A 6 0.977 3.216 -3.513 1.00 0.00 O ATOM 75 CB ALA A 6 2.626 5.344 -3.526 1.00 0.00 C ATOM 0 H ALA A 6 1.593 6.300 -1.467 1.00 0.00 H new ATOM 0 HA ALA A 6 0.807 6.252 -4.234 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.851 4.873 -4.483 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.159 6.292 -3.454 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.942 4.687 -2.715 1.00 0.00 H new ATOM 81 N LYS A 7 -0.938 4.326 -3.605 1.00 0.00 N ATOM 82 CA LYS A 7 -1.780 3.096 -3.703 1.00 0.00 C ATOM 83 C LYS A 7 -0.980 1.901 -4.197 1.00 0.00 C ATOM 84 O LYS A 7 -0.185 1.997 -5.111 1.00 0.00 O ATOM 85 CB LYS A 7 -2.934 3.366 -4.655 1.00 0.00 C ATOM 86 CG LYS A 7 -4.025 4.077 -3.875 1.00 0.00 C ATOM 87 CD LYS A 7 -4.574 5.248 -4.693 1.00 0.00 C ATOM 88 CE LYS A 7 -5.299 4.714 -5.927 1.00 0.00 C ATOM 89 NZ LYS A 7 -4.710 5.326 -7.152 1.00 0.00 N ATOM 0 H LYS A 7 -1.468 5.198 -3.608 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.152 2.854 -2.707 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.602 3.979 -5.493 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.310 2.432 -5.073 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.828 3.379 -3.639 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.628 4.439 -2.927 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.257 5.841 -4.085 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.760 5.908 -4.994 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.212 3.628 -5.972 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.362 4.946 -5.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.203 4.963 -7.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.815 6.360 -7.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.701 5.083 -7.211 1.00 0.00 H new ATOM 103 N CYS A 8 -1.183 0.774 -3.584 1.00 0.00 N ATOM 104 CA CYS A 8 -0.427 -0.437 -4.003 1.00 0.00 C ATOM 105 C CYS A 8 -1.430 -1.518 -4.451 1.00 0.00 C ATOM 106 O CYS A 8 -2.623 -1.294 -4.474 1.00 0.00 O ATOM 107 CB CYS A 8 0.480 -0.884 -2.821 1.00 0.00 C ATOM 108 SG CYS A 8 0.160 -2.588 -2.280 1.00 0.00 S ATOM 0 H CYS A 8 -1.837 0.637 -2.813 1.00 0.00 H new ATOM 0 HA CYS A 8 0.225 -0.239 -4.854 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.525 -0.794 -3.119 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.329 -0.208 -1.979 1.00 0.00 H new ATOM 113 N SER A 9 -0.954 -2.672 -4.824 1.00 0.00 N ATOM 114 CA SER A 9 -1.870 -3.752 -5.292 1.00 0.00 C ATOM 115 C SER A 9 -2.271 -4.635 -4.115 1.00 0.00 C ATOM 116 O SER A 9 -2.507 -5.817 -4.257 1.00 0.00 O ATOM 117 CB SER A 9 -1.128 -4.605 -6.301 1.00 0.00 C ATOM 118 OG SER A 9 -1.719 -4.452 -7.585 1.00 0.00 O ATOM 0 H SER A 9 0.036 -2.916 -4.825 1.00 0.00 H new ATOM 0 HA SER A 9 -2.761 -3.309 -5.737 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.078 -4.313 -6.336 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.158 -5.652 -5.999 1.00 0.00 H new ATOM 0 HG SER A 9 -1.236 -5.003 -8.235 1.00 0.00 H new ATOM 124 N ARG A 10 -2.348 -4.055 -2.962 1.00 0.00 N ATOM 125 CA ARG A 10 -2.737 -4.821 -1.743 1.00 0.00 C ATOM 126 C ARG A 10 -1.529 -5.581 -1.186 1.00 0.00 C ATOM 127 O ARG A 10 -1.306 -5.607 0.008 1.00 0.00 O ATOM 128 CB ARG A 10 -3.849 -5.812 -2.092 1.00 0.00 C ATOM 129 CG ARG A 10 -4.585 -6.224 -0.816 1.00 0.00 C ATOM 130 CD ARG A 10 -5.736 -7.169 -1.172 1.00 0.00 C ATOM 131 NE ARG A 10 -7.035 -6.474 -0.944 1.00 0.00 N ATOM 132 CZ ARG A 10 -8.138 -6.962 -1.446 1.00 0.00 C ATOM 133 NH1 ARG A 10 -8.110 -8.066 -2.143 1.00 0.00 N ATOM 134 NH2 ARG A 10 -9.271 -6.347 -1.247 1.00 0.00 N ATOM 0 H ARG A 10 -2.156 -3.066 -2.802 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.095 -4.122 -0.987 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.546 -5.359 -2.796 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.428 -6.690 -2.581 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.896 -6.716 -0.129 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.970 -5.342 -0.305 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.656 -7.482 -2.213 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.682 -8.072 -0.563 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.063 -5.615 -0.395 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.225 -8.550 -2.297 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.973 -8.445 -2.534 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -9.295 -5.486 -0.700 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -10.133 -6.727 -1.638 1.00 0.00 H new ATOM 148 N LEU A 11 -0.751 -6.210 -2.026 1.00 0.00 N ATOM 149 CA LEU A 11 0.425 -6.967 -1.505 1.00 0.00 C ATOM 150 C LEU A 11 1.556 -6.986 -2.535 1.00 0.00 C ATOM 151 O LEU A 11 1.738 -7.951 -3.250 1.00 0.00 O ATOM 152 CB LEU A 11 0.004 -8.403 -1.197 1.00 0.00 C ATOM 153 CG LEU A 11 -0.374 -8.519 0.279 1.00 0.00 C ATOM 154 CD1 LEU A 11 -1.870 -8.804 0.399 1.00 0.00 C ATOM 155 CD2 LEU A 11 0.416 -9.663 0.919 1.00 0.00 C ATOM 0 H LEU A 11 -0.876 -6.233 -3.038 1.00 0.00 H new ATOM 0 HA LEU A 11 0.783 -6.476 -0.600 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.842 -8.687 -1.823 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.818 -9.090 -1.430 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.139 -7.585 0.790 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.141 -8.887 1.451 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.433 -7.990 -0.058 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.104 -9.738 -0.111 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.147 -9.746 1.972 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.181 -10.597 0.409 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.484 -9.461 0.832 1.00 0.00 H new ATOM 167 N MET A 12 2.332 -5.941 -2.604 1.00 0.00 N ATOM 168 CA MET A 12 3.465 -5.919 -3.576 1.00 0.00 C ATOM 169 C MET A 12 4.758 -5.534 -2.850 1.00 0.00 C ATOM 170 O MET A 12 5.839 -5.621 -3.399 1.00 0.00 O ATOM 171 CB MET A 12 3.191 -4.918 -4.706 1.00 0.00 C ATOM 172 CG MET A 12 2.130 -3.904 -4.274 1.00 0.00 C ATOM 173 SD MET A 12 2.439 -2.329 -5.111 1.00 0.00 S ATOM 174 CE MET A 12 2.419 -2.972 -6.803 1.00 0.00 C ATOM 0 H MET A 12 2.233 -5.102 -2.032 1.00 0.00 H new ATOM 0 HA MET A 12 3.570 -6.913 -4.010 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.112 -4.399 -4.972 1.00 0.00 H new ATOM 0 HB3 MET A 12 2.855 -5.448 -5.597 1.00 0.00 H new ATOM 0 HG2 MET A 12 1.135 -4.273 -4.522 1.00 0.00 H new ATOM 0 HG3 MET A 12 2.159 -3.767 -3.193 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.855 -2.294 -7.443 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.441 -3.055 -7.173 1.00 0.00 H new ATOM 0 HE3 MET A 12 1.949 -3.955 -6.813 1.00 0.00 H new ATOM 184 N TYR A 13 4.661 -5.118 -1.613 1.00 0.00 N ATOM 185 CA TYR A 13 5.887 -4.740 -0.854 1.00 0.00 C ATOM 186 C TYR A 13 6.630 -3.623 -1.590 1.00 0.00 C ATOM 187 O TYR A 13 7.777 -3.768 -1.963 1.00 0.00 O ATOM 188 CB TYR A 13 6.799 -5.962 -0.725 1.00 0.00 C ATOM 189 CG TYR A 13 5.952 -7.205 -0.597 1.00 0.00 C ATOM 190 CD1 TYR A 13 5.040 -7.324 0.457 1.00 0.00 C ATOM 191 CD2 TYR A 13 6.079 -8.236 -1.534 1.00 0.00 C ATOM 192 CE1 TYR A 13 4.255 -8.475 0.575 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.292 -9.387 -1.417 1.00 0.00 C ATOM 194 CZ TYR A 13 4.379 -9.507 -0.362 1.00 0.00 C ATOM 195 OH TYR A 13 3.604 -10.643 -0.247 1.00 0.00 O ATOM 0 H TYR A 13 3.786 -5.024 -1.098 1.00 0.00 H new ATOM 0 HA TYR A 13 5.603 -4.387 0.138 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.449 -6.039 -1.597 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.446 -5.857 0.146 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.942 -6.527 1.179 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.784 -8.144 -2.347 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.552 -8.568 1.390 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.389 -10.183 -2.140 1.00 0.00 H new ATOM 0 HH TYR A 13 3.815 -11.258 -0.980 1.00 0.00 H new ATOM 205 N ASP A 14 5.989 -2.505 -1.793 1.00 0.00 N ATOM 206 CA ASP A 14 6.663 -1.380 -2.497 1.00 0.00 C ATOM 207 C ASP A 14 6.775 -0.187 -1.546 1.00 0.00 C ATOM 208 O ASP A 14 7.647 0.647 -1.681 1.00 0.00 O ATOM 209 CB ASP A 14 5.846 -0.977 -3.725 1.00 0.00 C ATOM 210 CG ASP A 14 6.251 -1.849 -4.914 1.00 0.00 C ATOM 211 OD1 ASP A 14 6.004 -3.043 -4.858 1.00 0.00 O ATOM 212 OD2 ASP A 14 6.799 -1.309 -5.860 1.00 0.00 O ATOM 0 H ASP A 14 5.029 -2.323 -1.502 1.00 0.00 H new ATOM 0 HA ASP A 14 7.658 -1.693 -2.814 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.782 -1.093 -3.521 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.013 0.075 -3.958 1.00 0.00 H new ATOM 217 N CYS A 15 5.899 -0.103 -0.581 1.00 0.00 N ATOM 218 CA CYS A 15 5.962 1.035 0.381 1.00 0.00 C ATOM 219 C CYS A 15 7.321 1.071 1.039 1.00 0.00 C ATOM 220 O CYS A 15 7.775 0.122 1.648 1.00 0.00 O ATOM 221 CB CYS A 15 4.886 0.882 1.452 1.00 0.00 C ATOM 222 SG CYS A 15 3.315 0.419 0.684 1.00 0.00 S ATOM 0 H CYS A 15 5.145 -0.770 -0.417 1.00 0.00 H new ATOM 0 HA CYS A 15 5.793 1.964 -0.164 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.185 0.123 2.175 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.771 1.817 2.001 1.00 0.00 H new ATOM 227 N CYS A 16 7.963 2.181 0.916 1.00 0.00 N ATOM 228 CA CYS A 16 9.295 2.355 1.518 1.00 0.00 C ATOM 229 C CYS A 16 9.202 2.115 3.024 1.00 0.00 C ATOM 230 O CYS A 16 10.186 1.847 3.685 1.00 0.00 O ATOM 231 CB CYS A 16 9.746 3.780 1.243 1.00 0.00 C ATOM 232 SG CYS A 16 11.467 3.757 0.700 1.00 0.00 S ATOM 0 H CYS A 16 7.613 2.995 0.411 1.00 0.00 H new ATOM 0 HA CYS A 16 10.009 1.648 1.096 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.116 4.233 0.478 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.643 4.388 2.142 1.00 0.00 H new ATOM 237 N THR A 17 8.019 2.209 3.569 1.00 0.00 N ATOM 238 CA THR A 17 7.849 1.986 5.032 1.00 0.00 C ATOM 239 C THR A 17 7.481 0.516 5.281 1.00 0.00 C ATOM 240 O THR A 17 8.096 -0.380 4.737 1.00 0.00 O ATOM 241 CB THR A 17 6.738 2.903 5.554 1.00 0.00 C ATOM 242 OG1 THR A 17 5.478 2.402 5.135 1.00 0.00 O ATOM 243 CG2 THR A 17 6.936 4.314 4.999 1.00 0.00 C ATOM 0 H THR A 17 7.162 2.431 3.062 1.00 0.00 H new ATOM 0 HA THR A 17 8.778 2.214 5.555 1.00 0.00 H new ATOM 0 HB THR A 17 6.774 2.934 6.643 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.766 2.986 5.469 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.145 4.966 5.371 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.904 4.699 5.320 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.900 4.285 3.910 1.00 0.00 H new ATOM 251 N GLY A 18 6.491 0.255 6.097 1.00 0.00 N ATOM 252 CA GLY A 18 6.105 -1.159 6.368 1.00 0.00 C ATOM 253 C GLY A 18 5.578 -1.804 5.084 1.00 0.00 C ATOM 254 O GLY A 18 6.335 -2.294 4.269 1.00 0.00 O ATOM 0 H GLY A 18 5.936 0.959 6.585 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.965 -1.716 6.740 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.341 -1.195 7.145 1.00 0.00 H new ATOM 258 N SER A 19 4.285 -1.814 4.899 1.00 0.00 N ATOM 259 CA SER A 19 3.713 -2.433 3.668 1.00 0.00 C ATOM 260 C SER A 19 2.441 -1.684 3.260 1.00 0.00 C ATOM 261 O SER A 19 2.114 -0.651 3.811 1.00 0.00 O ATOM 262 CB SER A 19 3.374 -3.898 3.947 1.00 0.00 C ATOM 263 OG SER A 19 4.306 -4.424 4.884 1.00 0.00 O ATOM 0 H SER A 19 3.601 -1.421 5.546 1.00 0.00 H new ATOM 0 HA SER A 19 4.442 -2.374 2.860 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.360 -3.981 4.339 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.406 -4.474 3.022 1.00 0.00 H new ATOM 0 HG SER A 19 4.092 -5.363 5.067 1.00 0.00 H new ATOM 269 N CYS A 20 1.717 -2.197 2.298 1.00 0.00 N ATOM 270 CA CYS A 20 0.467 -1.511 1.861 1.00 0.00 C ATOM 271 C CYS A 20 -0.526 -1.470 3.023 1.00 0.00 C ATOM 272 O CYS A 20 -0.642 -2.406 3.789 1.00 0.00 O ATOM 273 CB CYS A 20 -0.168 -2.276 0.698 1.00 0.00 C ATOM 274 SG CYS A 20 1.106 -2.733 -0.502 1.00 0.00 S ATOM 0 H CYS A 20 1.938 -3.059 1.799 1.00 0.00 H new ATOM 0 HA CYS A 20 0.713 -0.498 1.543 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.669 -3.170 1.069 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.929 -1.661 0.218 1.00 0.00 H new ATOM 279 N ARG A 21 -1.255 -0.398 3.153 1.00 0.00 N ATOM 280 CA ARG A 21 -2.250 -0.306 4.257 1.00 0.00 C ATOM 281 C ARG A 21 -3.582 0.169 3.686 1.00 0.00 C ATOM 282 O ARG A 21 -3.643 1.091 2.898 1.00 0.00 O ATOM 283 CB ARG A 21 -1.766 0.680 5.316 1.00 0.00 C ATOM 284 CG ARG A 21 -1.952 0.067 6.706 1.00 0.00 C ATOM 285 CD ARG A 21 -2.574 1.105 7.642 1.00 0.00 C ATOM 286 NE ARG A 21 -3.787 0.528 8.289 1.00 0.00 N ATOM 287 CZ ARG A 21 -4.309 1.107 9.339 1.00 0.00 C ATOM 288 NH1 ARG A 21 -3.766 2.186 9.829 1.00 0.00 N ATOM 289 NH2 ARG A 21 -5.376 0.605 9.897 1.00 0.00 N ATOM 0 H ARG A 21 -1.205 0.418 2.543 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.373 -1.286 4.718 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.716 0.921 5.151 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.323 1.614 5.241 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.592 -0.813 6.644 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.992 -0.265 7.100 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.852 1.405 8.401 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.839 2.002 7.083 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.210 -0.320 7.912 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.932 2.580 9.393 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.175 2.636 10.648 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.803 -0.239 9.514 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.784 1.056 10.716 1.00 0.00 H new ATOM 303 N SER A 22 -4.648 -0.466 4.072 1.00 0.00 N ATOM 304 CA SER A 22 -5.984 -0.066 3.547 1.00 0.00 C ATOM 305 C SER A 22 -5.910 0.079 2.024 1.00 0.00 C ATOM 306 O SER A 22 -6.709 0.765 1.416 1.00 0.00 O ATOM 307 CB SER A 22 -6.395 1.271 4.166 1.00 0.00 C ATOM 308 OG SER A 22 -5.951 2.329 3.328 1.00 0.00 O ATOM 0 H SER A 22 -4.655 -1.246 4.729 1.00 0.00 H new ATOM 0 HA SER A 22 -6.720 -0.828 3.805 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.478 1.314 4.283 1.00 0.00 H new ATOM 0 HB3 SER A 22 -5.962 1.373 5.161 1.00 0.00 H new ATOM 0 HG SER A 22 -4.989 2.236 3.166 1.00 0.00 H new ATOM 314 N GLY A 23 -4.958 -0.563 1.401 1.00 0.00 N ATOM 315 CA GLY A 23 -4.833 -0.462 -0.082 1.00 0.00 C ATOM 316 C GLY A 23 -3.802 0.612 -0.443 1.00 0.00 C ATOM 317 O GLY A 23 -3.113 0.515 -1.439 1.00 0.00 O ATOM 0 H GLY A 23 -4.261 -1.153 1.855 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.531 -1.424 -0.497 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.799 -0.214 -0.522 1.00 0.00 H new ATOM 321 N LYS A 24 -3.694 1.636 0.357 1.00 0.00 N ATOM 322 CA LYS A 24 -2.716 2.719 0.062 1.00 0.00 C ATOM 323 C LYS A 24 -1.403 2.442 0.793 1.00 0.00 C ATOM 324 O LYS A 24 -1.387 1.862 1.861 1.00 0.00 O ATOM 325 CB LYS A 24 -3.290 4.057 0.525 1.00 0.00 C ATOM 326 CG LYS A 24 -4.599 4.325 -0.217 1.00 0.00 C ATOM 327 CD LYS A 24 -5.720 4.573 0.791 1.00 0.00 C ATOM 328 CE LYS A 24 -6.956 5.107 0.063 1.00 0.00 C ATOM 329 NZ LYS A 24 -7.611 6.152 0.898 1.00 0.00 N ATOM 0 H LYS A 24 -4.244 1.769 1.206 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.526 2.755 -1.011 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.465 4.039 1.601 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.577 4.859 0.331 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.487 5.190 -0.871 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.849 3.475 -0.852 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.964 3.648 1.313 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.393 5.288 1.546 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.671 5.524 -0.903 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.654 4.294 -0.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.451 6.515 0.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.897 5.740 1.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.943 6.932 1.065 1.00 0.00 H new ATOM 343 N CYS A 25 -0.297 2.847 0.229 1.00 0.00 N ATOM 344 CA CYS A 25 1.008 2.600 0.902 1.00 0.00 C ATOM 345 C CYS A 25 1.012 3.302 2.262 1.00 0.00 C ATOM 346 O CYS A 25 0.062 3.968 2.621 1.00 0.00 O ATOM 347 CB CYS A 25 2.149 3.154 0.042 1.00 0.00 C ATOM 348 SG CYS A 25 3.036 1.797 -0.769 1.00 0.00 S ATOM 0 H CYS A 25 -0.242 3.336 -0.665 1.00 0.00 H new ATOM 0 HA CYS A 25 1.149 1.528 1.037 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.750 3.837 -0.708 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.837 3.728 0.663 1.00 0.00 H new