USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 170 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 Set 1.1: A 9 SER OG : rot 109:sc= -1.26 USER MOD Set 1.2: A 12 MET CE :methyl -152:sc= -0.08 (180deg=0) USER MOD Set 2.1: A 2 LYS NZ :NH3+ -170:sc= -1.85 (180deg=-0.434) USER MOD Set 2.2: A 7 LYS NZ :NH3+ 162:sc= -1.95 (180deg=-1.4) USER MOD Single : A 4 LYS NZ :NH3+ -164:sc= -0.0448 (180deg=-0.499) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 31:sc= 1.06 USER MOD Single : A 17 THR OG1 : rot -59:sc= 0.794 USER MOD Single : A 19 SER OG : rot 54:sc= 1.43 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 162:sc= -0.0506 (180deg=-0.467) USER MOD ----------------------------------------------------------------- ATOM 13 N LYS A 2 19.536 -2.214 4.881 1.00 0.00 N ATOM 14 CA LYS A 2 19.543 -0.886 5.596 1.00 0.00 C ATOM 15 C LYS A 2 18.153 -0.305 5.912 1.00 0.00 C ATOM 16 O LYS A 2 17.167 -0.610 5.274 1.00 0.00 O ATOM 17 CB LYS A 2 20.275 0.214 4.785 1.00 0.00 C ATOM 18 CG LYS A 2 21.730 -0.138 4.420 1.00 0.00 C ATOM 19 CD LYS A 2 21.815 -1.051 3.166 1.00 0.00 C ATOM 20 CE LYS A 2 23.291 -1.338 2.851 1.00 0.00 C ATOM 21 NZ LYS A 2 23.909 -2.112 3.964 1.00 0.00 N ATOM 0 HA LYS A 2 20.055 -1.129 6.527 1.00 0.00 H new ATOM 0 HB2 LYS A 2 19.718 0.406 3.868 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.270 1.139 5.361 1.00 0.00 H new ATOM 0 HG2 LYS A 2 22.289 0.780 4.238 1.00 0.00 H new ATOM 0 HG3 LYS A 2 22.204 -0.638 5.265 1.00 0.00 H new ATOM 0 HD2 LYS A 2 21.280 -1.984 3.344 1.00 0.00 H new ATOM 0 HD3 LYS A 2 21.336 -0.566 2.315 1.00 0.00 H new ATOM 0 HE2 LYS A 2 23.370 -1.899 1.920 1.00 0.00 H new ATOM 0 HE3 LYS A 2 23.829 -0.401 2.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 24.939 -2.156 3.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 23.700 -1.645 4.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 23.520 -3.076 3.974 1.00 0.00 H new ATOM 35 N GLY A 3 18.140 0.544 6.911 1.00 0.00 N ATOM 36 CA GLY A 3 16.874 1.210 7.357 1.00 0.00 C ATOM 37 C GLY A 3 16.473 2.328 6.381 1.00 0.00 C ATOM 38 O GLY A 3 17.262 2.722 5.544 1.00 0.00 O ATOM 0 H GLY A 3 18.967 0.808 7.446 1.00 0.00 H new ATOM 0 HA2 GLY A 3 16.073 0.473 7.422 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.008 1.624 8.356 1.00 0.00 H new ATOM 42 N LYS A 4 15.260 2.812 6.510 1.00 0.00 N ATOM 43 CA LYS A 4 14.791 3.903 5.597 1.00 0.00 C ATOM 44 C LYS A 4 15.603 5.194 5.810 1.00 0.00 C ATOM 45 O LYS A 4 15.944 5.534 6.927 1.00 0.00 O ATOM 46 CB LYS A 4 13.288 4.185 5.848 1.00 0.00 C ATOM 47 CG LYS A 4 13.038 4.661 7.284 1.00 0.00 C ATOM 48 CD LYS A 4 11.532 4.892 7.480 1.00 0.00 C ATOM 49 CE LYS A 4 11.256 5.360 8.921 1.00 0.00 C ATOM 50 NZ LYS A 4 11.705 4.324 9.895 1.00 0.00 N ATOM 0 H LYS A 4 14.579 2.501 7.203 1.00 0.00 H new ATOM 0 HA LYS A 4 14.937 3.573 4.569 1.00 0.00 H new ATOM 0 HB2 LYS A 4 12.937 4.941 5.146 1.00 0.00 H new ATOM 0 HB3 LYS A 4 12.710 3.281 5.658 1.00 0.00 H new ATOM 0 HG2 LYS A 4 13.401 3.919 7.995 1.00 0.00 H new ATOM 0 HG3 LYS A 4 13.588 5.582 7.476 1.00 0.00 H new ATOM 0 HD2 LYS A 4 11.175 5.639 6.771 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.985 3.972 7.276 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.776 6.299 9.112 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.191 5.554 9.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.280 4.515 10.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.407 3.384 9.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.742 4.350 9.976 1.00 0.00 H new ATOM 64 N GLY A 5 15.892 5.867 4.726 1.00 0.00 N ATOM 65 CA GLY A 5 16.673 7.137 4.785 1.00 0.00 C ATOM 66 C GLY A 5 18.180 6.867 4.852 1.00 0.00 C ATOM 67 O GLY A 5 18.968 7.789 4.763 1.00 0.00 O ATOM 0 H GLY A 5 15.614 5.584 3.786 1.00 0.00 H new ATOM 0 HA2 GLY A 5 16.450 7.744 3.907 1.00 0.00 H new ATOM 0 HA3 GLY A 5 16.366 7.714 5.658 1.00 0.00 H new ATOM 71 N ALA A 6 18.533 5.612 5.003 1.00 0.00 N ATOM 72 CA ALA A 6 19.979 5.228 5.084 1.00 0.00 C ATOM 73 C ALA A 6 20.498 4.814 3.705 1.00 0.00 C ATOM 74 O ALA A 6 19.728 4.644 2.779 1.00 0.00 O ATOM 75 CB ALA A 6 20.133 4.061 6.068 1.00 0.00 C ATOM 0 H ALA A 6 17.878 4.833 5.074 1.00 0.00 H new ATOM 0 HA ALA A 6 20.559 6.083 5.430 1.00 0.00 H new ATOM 0 HB1 ALA A 6 21.183 3.776 6.132 1.00 0.00 H new ATOM 0 HB2 ALA A 6 19.779 4.366 7.053 1.00 0.00 H new ATOM 0 HB3 ALA A 6 19.547 3.211 5.719 1.00 0.00 H new ATOM 81 N LYS A 7 21.798 4.663 3.623 1.00 0.00 N ATOM 82 CA LYS A 7 22.462 4.260 2.344 1.00 0.00 C ATOM 83 C LYS A 7 21.725 3.070 1.716 1.00 0.00 C ATOM 84 O LYS A 7 21.573 2.028 2.323 1.00 0.00 O ATOM 85 CB LYS A 7 23.942 3.926 2.668 1.00 0.00 C ATOM 86 CG LYS A 7 24.071 2.808 3.730 1.00 0.00 C ATOM 87 CD LYS A 7 25.565 2.628 4.064 1.00 0.00 C ATOM 88 CE LYS A 7 25.747 1.568 5.165 1.00 0.00 C ATOM 89 NZ LYS A 7 25.230 0.249 4.711 1.00 0.00 N ATOM 0 H LYS A 7 22.438 4.805 4.404 1.00 0.00 H new ATOM 0 HA LYS A 7 22.429 5.067 1.612 1.00 0.00 H new ATOM 0 HB2 LYS A 7 24.451 3.618 1.755 1.00 0.00 H new ATOM 0 HB3 LYS A 7 24.445 4.824 3.026 1.00 0.00 H new ATOM 0 HG2 LYS A 7 23.510 3.070 4.627 1.00 0.00 H new ATOM 0 HG3 LYS A 7 23.651 1.876 3.353 1.00 0.00 H new ATOM 0 HD2 LYS A 7 26.110 2.329 3.169 1.00 0.00 H new ATOM 0 HD3 LYS A 7 25.987 3.578 4.392 1.00 0.00 H new ATOM 0 HE2 LYS A 7 26.802 1.482 5.424 1.00 0.00 H new ATOM 0 HE3 LYS A 7 25.222 1.880 6.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 25.622 -0.503 5.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 24.192 0.241 4.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 25.514 0.086 3.724 1.00 0.00 H new ATOM 103 N CYS A 8 21.282 3.282 0.505 1.00 0.00 N ATOM 104 CA CYS A 8 20.535 2.222 -0.239 1.00 0.00 C ATOM 105 C CYS A 8 21.241 1.708 -1.496 1.00 0.00 C ATOM 106 O CYS A 8 22.353 2.106 -1.785 1.00 0.00 O ATOM 107 CB CYS A 8 19.199 2.807 -0.598 1.00 0.00 C ATOM 108 SG CYS A 8 19.114 4.261 -1.669 1.00 0.00 S ATOM 0 H CYS A 8 21.407 4.155 -0.008 1.00 0.00 H new ATOM 0 HA CYS A 8 20.453 1.347 0.406 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.616 2.018 -1.073 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.693 3.060 0.334 1.00 0.00 H new ATOM 113 N SER A 9 20.558 0.832 -2.202 1.00 0.00 N ATOM 114 CA SER A 9 21.128 0.251 -3.452 1.00 0.00 C ATOM 115 C SER A 9 20.004 0.259 -4.493 1.00 0.00 C ATOM 116 O SER A 9 19.043 -0.468 -4.362 1.00 0.00 O ATOM 117 CB SER A 9 21.600 -1.174 -3.142 1.00 0.00 C ATOM 118 OG SER A 9 22.154 -1.619 -4.369 1.00 0.00 O ATOM 0 H SER A 9 19.626 0.497 -1.960 1.00 0.00 H new ATOM 0 HA SER A 9 21.980 0.815 -3.832 1.00 0.00 H new ATOM 0 HB2 SER A 9 22.339 -1.186 -2.341 1.00 0.00 H new ATOM 0 HB3 SER A 9 20.774 -1.809 -2.822 1.00 0.00 H new ATOM 0 HG SER A 9 23.129 -1.674 -4.287 1.00 0.00 H new ATOM 124 N ARG A 10 20.149 1.081 -5.498 1.00 0.00 N ATOM 125 CA ARG A 10 19.105 1.169 -6.571 1.00 0.00 C ATOM 126 C ARG A 10 19.145 0.004 -7.576 1.00 0.00 C ATOM 127 O ARG A 10 18.381 -0.007 -8.523 1.00 0.00 O ATOM 128 CB ARG A 10 19.287 2.514 -7.312 1.00 0.00 C ATOM 129 CG ARG A 10 20.701 2.575 -7.913 1.00 0.00 C ATOM 130 CD ARG A 10 20.884 3.880 -8.698 1.00 0.00 C ATOM 131 NE ARG A 10 22.271 3.882 -9.262 1.00 0.00 N ATOM 132 CZ ARG A 10 22.631 4.719 -10.204 1.00 0.00 C ATOM 133 NH1 ARG A 10 21.783 5.588 -10.687 1.00 0.00 N ATOM 134 NH2 ARG A 10 23.858 4.654 -10.641 1.00 0.00 N ATOM 0 H ARG A 10 20.949 1.701 -5.626 1.00 0.00 H new ATOM 0 HA ARG A 10 18.130 1.106 -6.087 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.540 2.613 -8.100 1.00 0.00 H new ATOM 0 HB3 ARG A 10 19.136 3.345 -6.623 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.445 2.512 -7.119 1.00 0.00 H new ATOM 0 HG3 ARG A 10 20.863 1.720 -8.570 1.00 0.00 H new ATOM 0 HD2 ARG A 10 20.146 3.952 -9.497 1.00 0.00 H new ATOM 0 HD3 ARG A 10 20.735 4.742 -8.047 1.00 0.00 H new ATOM 0 HE ARG A 10 22.954 3.214 -8.904 1.00 0.00 H new ATOM 0 HH11 ARG A 10 20.828 5.621 -10.331 1.00 0.00 H new ATOM 0 HH12 ARG A 10 22.076 6.234 -11.420 1.00 0.00 H new ATOM 0 HH21 ARG A 10 24.503 3.967 -10.250 1.00 0.00 H new ATOM 0 HH22 ARG A 10 24.173 5.290 -11.374 1.00 0.00 H new ATOM 148 N LEU A 11 20.026 -0.936 -7.339 1.00 0.00 N ATOM 149 CA LEU A 11 20.159 -2.118 -8.246 1.00 0.00 C ATOM 150 C LEU A 11 19.657 -3.414 -7.592 1.00 0.00 C ATOM 151 O LEU A 11 19.634 -4.450 -8.229 1.00 0.00 O ATOM 152 CB LEU A 11 21.654 -2.303 -8.684 1.00 0.00 C ATOM 153 CG LEU A 11 22.686 -2.380 -7.514 1.00 0.00 C ATOM 154 CD1 LEU A 11 24.007 -2.942 -8.088 1.00 0.00 C ATOM 155 CD2 LEU A 11 23.060 -0.946 -7.022 1.00 0.00 C ATOM 0 H LEU A 11 20.667 -0.934 -6.545 1.00 0.00 H new ATOM 0 HA LEU A 11 19.537 -1.919 -9.118 1.00 0.00 H new ATOM 0 HB2 LEU A 11 21.732 -3.215 -9.276 1.00 0.00 H new ATOM 0 HB3 LEU A 11 21.930 -1.474 -9.336 1.00 0.00 H new ATOM 0 HG LEU A 11 22.255 -2.981 -6.713 1.00 0.00 H new ATOM 0 HD11 LEU A 11 24.750 -3.008 -7.293 1.00 0.00 H new ATOM 0 HD12 LEU A 11 23.830 -3.934 -8.503 1.00 0.00 H new ATOM 0 HD13 LEU A 11 24.373 -2.280 -8.873 1.00 0.00 H new ATOM 0 HD21 LEU A 11 23.780 -1.017 -6.207 1.00 0.00 H new ATOM 0 HD22 LEU A 11 23.499 -0.382 -7.845 1.00 0.00 H new ATOM 0 HD23 LEU A 11 22.163 -0.436 -6.670 1.00 0.00 H new ATOM 167 N MET A 12 19.268 -3.324 -6.345 1.00 0.00 N ATOM 168 CA MET A 12 18.754 -4.527 -5.613 1.00 0.00 C ATOM 169 C MET A 12 17.825 -4.117 -4.471 1.00 0.00 C ATOM 170 O MET A 12 17.174 -4.958 -3.881 1.00 0.00 O ATOM 171 CB MET A 12 19.940 -5.351 -5.039 1.00 0.00 C ATOM 172 CG MET A 12 20.725 -4.541 -4.001 1.00 0.00 C ATOM 173 SD MET A 12 22.128 -5.357 -3.195 1.00 0.00 S ATOM 174 CE MET A 12 23.472 -4.450 -3.999 1.00 0.00 C ATOM 0 H MET A 12 19.284 -2.464 -5.797 1.00 0.00 H new ATOM 0 HA MET A 12 18.193 -5.136 -6.321 1.00 0.00 H new ATOM 0 HB2 MET A 12 19.563 -6.266 -4.581 1.00 0.00 H new ATOM 0 HB3 MET A 12 20.605 -5.650 -5.849 1.00 0.00 H new ATOM 0 HG2 MET A 12 21.094 -3.638 -4.487 1.00 0.00 H new ATOM 0 HG3 MET A 12 20.029 -4.223 -3.225 1.00 0.00 H new ATOM 0 HE1 MET A 12 24.361 -5.080 -4.043 1.00 0.00 H new ATOM 0 HE2 MET A 12 23.172 -4.175 -5.010 1.00 0.00 H new ATOM 0 HE3 MET A 12 23.695 -3.548 -3.429 1.00 0.00 H new ATOM 184 N TYR A 13 17.800 -2.832 -4.208 1.00 0.00 N ATOM 185 CA TYR A 13 16.952 -2.245 -3.121 1.00 0.00 C ATOM 186 C TYR A 13 17.212 -3.071 -1.858 1.00 0.00 C ATOM 187 O TYR A 13 16.347 -3.709 -1.288 1.00 0.00 O ATOM 188 CB TYR A 13 15.491 -2.328 -3.557 1.00 0.00 C ATOM 189 CG TYR A 13 15.259 -1.615 -4.907 1.00 0.00 C ATOM 190 CD1 TYR A 13 15.853 -0.402 -5.207 1.00 0.00 C ATOM 191 CD2 TYR A 13 14.434 -2.198 -5.852 1.00 0.00 C ATOM 192 CE1 TYR A 13 15.626 0.211 -6.422 1.00 0.00 C ATOM 193 CE2 TYR A 13 14.210 -1.584 -7.067 1.00 0.00 C ATOM 194 CZ TYR A 13 14.804 -0.375 -7.359 1.00 0.00 C ATOM 195 OH TYR A 13 14.581 0.241 -8.573 1.00 0.00 O ATOM 0 H TYR A 13 18.351 -2.143 -4.720 1.00 0.00 H new ATOM 0 HA TYR A 13 17.187 -1.199 -2.923 1.00 0.00 H new ATOM 0 HB2 TYR A 13 15.195 -3.374 -3.642 1.00 0.00 H new ATOM 0 HB3 TYR A 13 14.857 -1.878 -2.793 1.00 0.00 H new ATOM 0 HD1 TYR A 13 16.501 0.070 -4.483 1.00 0.00 H new ATOM 0 HD2 TYR A 13 13.960 -3.144 -5.636 1.00 0.00 H new ATOM 0 HE1 TYR A 13 16.097 1.158 -6.640 1.00 0.00 H new ATOM 0 HE2 TYR A 13 13.565 -2.054 -7.794 1.00 0.00 H new ATOM 0 HH TYR A 13 13.978 -0.310 -9.114 1.00 0.00 H new ATOM 205 N ASP A 14 18.459 -2.994 -1.487 1.00 0.00 N ATOM 206 CA ASP A 14 18.995 -3.706 -0.289 1.00 0.00 C ATOM 207 C ASP A 14 18.443 -3.104 1.015 1.00 0.00 C ATOM 208 O ASP A 14 18.847 -3.464 2.100 1.00 0.00 O ATOM 209 CB ASP A 14 20.529 -3.595 -0.345 1.00 0.00 C ATOM 210 CG ASP A 14 21.193 -4.410 0.785 1.00 0.00 C ATOM 211 OD1 ASP A 14 20.851 -5.575 0.908 1.00 0.00 O ATOM 212 OD2 ASP A 14 22.012 -3.824 1.469 1.00 0.00 O ATOM 0 H ASP A 14 19.158 -2.444 -1.986 1.00 0.00 H new ATOM 0 HA ASP A 14 18.685 -4.751 -0.299 1.00 0.00 H new ATOM 0 HB2 ASP A 14 20.886 -3.951 -1.311 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.823 -2.549 -0.262 1.00 0.00 H new ATOM 217 N CYS A 15 17.526 -2.192 0.858 1.00 0.00 N ATOM 218 CA CYS A 15 16.888 -1.516 2.018 1.00 0.00 C ATOM 219 C CYS A 15 15.932 -2.438 2.791 1.00 0.00 C ATOM 220 O CYS A 15 14.889 -2.823 2.290 1.00 0.00 O ATOM 221 CB CYS A 15 16.158 -0.324 1.474 1.00 0.00 C ATOM 222 SG CYS A 15 17.176 0.944 0.696 1.00 0.00 S ATOM 0 H CYS A 15 17.184 -1.880 -0.051 1.00 0.00 H new ATOM 0 HA CYS A 15 17.652 -1.224 2.738 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.428 -0.673 0.744 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.599 0.137 2.289 1.00 0.00 H new ATOM 227 N CYS A 16 16.345 -2.741 4.002 1.00 0.00 N ATOM 228 CA CYS A 16 15.588 -3.621 4.939 1.00 0.00 C ATOM 229 C CYS A 16 14.098 -3.298 4.907 1.00 0.00 C ATOM 230 O CYS A 16 13.252 -4.172 4.912 1.00 0.00 O ATOM 231 CB CYS A 16 16.064 -3.409 6.381 1.00 0.00 C ATOM 232 SG CYS A 16 17.795 -3.619 6.858 1.00 0.00 S ATOM 0 H CYS A 16 17.221 -2.393 4.391 1.00 0.00 H new ATOM 0 HA CYS A 16 15.762 -4.649 4.620 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.782 -2.393 6.659 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.481 -4.084 7.007 1.00 0.00 H new ATOM 0 HG CYS A 16 18.562 -3.319 5.852 1.00 0.00 H new ATOM 237 N THR A 17 13.867 -2.013 4.874 1.00 0.00 N ATOM 238 CA THR A 17 12.477 -1.477 4.849 1.00 0.00 C ATOM 239 C THR A 17 12.124 -0.591 3.633 1.00 0.00 C ATOM 240 O THR A 17 11.714 0.544 3.795 1.00 0.00 O ATOM 241 CB THR A 17 12.300 -0.730 6.217 1.00 0.00 C ATOM 242 OG1 THR A 17 10.991 -0.176 6.224 1.00 0.00 O ATOM 243 CG2 THR A 17 13.262 0.465 6.366 1.00 0.00 C ATOM 0 H THR A 17 14.597 -1.300 4.863 1.00 0.00 H new ATOM 0 HA THR A 17 11.772 -2.299 4.727 1.00 0.00 H new ATOM 0 HB THR A 17 12.491 -1.445 7.017 1.00 0.00 H new ATOM 0 HG1 THR A 17 10.889 0.433 5.463 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.098 0.946 7.330 1.00 0.00 H new ATOM 0 HG22 THR A 17 14.292 0.113 6.307 1.00 0.00 H new ATOM 0 HG23 THR A 17 13.078 1.182 5.566 1.00 0.00 H new ATOM 251 N GLY A 18 12.284 -1.121 2.440 1.00 0.00 N ATOM 252 CA GLY A 18 11.937 -0.299 1.229 1.00 0.00 C ATOM 253 C GLY A 18 12.824 -0.420 -0.012 1.00 0.00 C ATOM 254 O GLY A 18 13.421 -1.447 -0.271 1.00 0.00 O ATOM 0 H GLY A 18 12.630 -2.062 2.253 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.919 -0.554 0.935 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.929 0.749 1.530 1.00 0.00 H new ATOM 258 N SER A 19 12.855 0.678 -0.731 1.00 0.00 N ATOM 259 CA SER A 19 13.645 0.798 -1.997 1.00 0.00 C ATOM 260 C SER A 19 14.628 1.965 -1.896 1.00 0.00 C ATOM 261 O SER A 19 14.512 2.793 -1.012 1.00 0.00 O ATOM 262 CB SER A 19 12.649 1.011 -3.156 1.00 0.00 C ATOM 263 OG SER A 19 13.445 1.089 -4.331 1.00 0.00 O ATOM 0 H SER A 19 12.346 1.526 -0.481 1.00 0.00 H new ATOM 0 HA SER A 19 14.229 -0.105 -2.174 1.00 0.00 H new ATOM 0 HB2 SER A 19 11.937 0.188 -3.218 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.070 1.923 -3.013 1.00 0.00 H new ATOM 0 HG SER A 19 14.015 0.294 -4.393 1.00 0.00 H new ATOM 269 N CYS A 20 15.560 1.990 -2.817 1.00 0.00 N ATOM 270 CA CYS A 20 16.584 3.063 -2.833 1.00 0.00 C ATOM 271 C CYS A 20 16.017 4.310 -3.511 1.00 0.00 C ATOM 272 O CYS A 20 15.225 4.209 -4.429 1.00 0.00 O ATOM 273 CB CYS A 20 17.794 2.513 -3.581 1.00 0.00 C ATOM 274 SG CYS A 20 19.334 3.454 -3.504 1.00 0.00 S ATOM 0 H CYS A 20 15.650 1.301 -3.564 1.00 0.00 H new ATOM 0 HA CYS A 20 16.877 3.356 -1.825 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.995 1.511 -3.201 1.00 0.00 H new ATOM 0 HB3 CYS A 20 17.519 2.407 -4.630 1.00 0.00 H new ATOM 279 N ARG A 21 16.447 5.448 -3.028 1.00 0.00 N ATOM 280 CA ARG A 21 15.980 6.752 -3.585 1.00 0.00 C ATOM 281 C ARG A 21 17.192 7.674 -3.745 1.00 0.00 C ATOM 282 O ARG A 21 17.460 8.535 -2.927 1.00 0.00 O ATOM 283 CB ARG A 21 14.938 7.370 -2.614 1.00 0.00 C ATOM 284 CG ARG A 21 13.780 6.372 -2.410 1.00 0.00 C ATOM 285 CD ARG A 21 12.741 6.967 -1.446 1.00 0.00 C ATOM 286 NE ARG A 21 11.678 5.938 -1.213 1.00 0.00 N ATOM 287 CZ ARG A 21 10.768 5.660 -2.115 1.00 0.00 C ATOM 288 NH1 ARG A 21 10.753 6.283 -3.263 1.00 0.00 N ATOM 289 NH2 ARG A 21 9.884 4.746 -1.827 1.00 0.00 N ATOM 0 H ARG A 21 17.112 5.529 -2.259 1.00 0.00 H new ATOM 0 HA ARG A 21 15.509 6.614 -4.558 1.00 0.00 H new ATOM 0 HB2 ARG A 21 15.407 7.602 -1.658 1.00 0.00 H new ATOM 0 HB3 ARG A 21 14.558 8.308 -3.018 1.00 0.00 H new ATOM 0 HG2 ARG A 21 13.312 6.144 -3.368 1.00 0.00 H new ATOM 0 HG3 ARG A 21 14.164 5.433 -2.011 1.00 0.00 H new ATOM 0 HD2 ARG A 21 13.213 7.247 -0.504 1.00 0.00 H new ATOM 0 HD3 ARG A 21 12.307 7.874 -1.867 1.00 0.00 H new ATOM 0 HE ARG A 21 11.661 5.438 -0.324 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.455 6.995 -3.466 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.040 6.057 -3.956 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.915 4.273 -0.924 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.161 4.504 -2.505 1.00 0.00 H new ATOM 303 N SER A 22 17.891 7.419 -4.823 1.00 0.00 N ATOM 304 CA SER A 22 19.121 8.187 -5.209 1.00 0.00 C ATOM 305 C SER A 22 20.257 8.047 -4.188 1.00 0.00 C ATOM 306 O SER A 22 21.274 8.705 -4.305 1.00 0.00 O ATOM 307 CB SER A 22 18.757 9.688 -5.375 1.00 0.00 C ATOM 308 OG SER A 22 17.758 9.690 -6.385 1.00 0.00 O ATOM 0 H SER A 22 17.649 6.678 -5.481 1.00 0.00 H new ATOM 0 HA SER A 22 19.482 7.769 -6.149 1.00 0.00 H new ATOM 0 HB2 SER A 22 18.384 10.113 -4.444 1.00 0.00 H new ATOM 0 HB3 SER A 22 19.624 10.279 -5.670 1.00 0.00 H new ATOM 0 HG SER A 22 17.466 10.610 -6.554 1.00 0.00 H new ATOM 314 N GLY A 23 20.048 7.190 -3.220 1.00 0.00 N ATOM 315 CA GLY A 23 21.078 6.961 -2.164 1.00 0.00 C ATOM 316 C GLY A 23 20.472 6.777 -0.769 1.00 0.00 C ATOM 317 O GLY A 23 21.167 6.356 0.134 1.00 0.00 O ATOM 0 H GLY A 23 19.199 6.634 -3.117 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.663 6.077 -2.420 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.767 7.805 -2.147 1.00 0.00 H new ATOM 321 N LYS A 24 19.207 7.093 -0.625 1.00 0.00 N ATOM 322 CA LYS A 24 18.528 6.944 0.705 1.00 0.00 C ATOM 323 C LYS A 24 17.362 5.963 0.568 1.00 0.00 C ATOM 324 O LYS A 24 16.646 6.004 -0.412 1.00 0.00 O ATOM 325 CB LYS A 24 18.012 8.318 1.163 1.00 0.00 C ATOM 326 CG LYS A 24 19.202 9.286 1.331 1.00 0.00 C ATOM 327 CD LYS A 24 18.678 10.659 1.803 1.00 0.00 C ATOM 328 CE LYS A 24 19.854 11.637 1.979 1.00 0.00 C ATOM 329 NZ LYS A 24 20.569 11.827 0.684 1.00 0.00 N ATOM 0 H LYS A 24 18.612 7.449 -1.373 1.00 0.00 H new ATOM 0 HA LYS A 24 19.231 6.561 1.444 1.00 0.00 H new ATOM 0 HB2 LYS A 24 17.307 8.715 0.433 1.00 0.00 H new ATOM 0 HB3 LYS A 24 17.473 8.220 2.106 1.00 0.00 H new ATOM 0 HG2 LYS A 24 19.912 8.886 2.055 1.00 0.00 H new ATOM 0 HG3 LYS A 24 19.736 9.392 0.387 1.00 0.00 H new ATOM 0 HD2 LYS A 24 17.969 11.056 1.077 1.00 0.00 H new ATOM 0 HD3 LYS A 24 18.141 10.549 2.745 1.00 0.00 H new ATOM 0 HE2 LYS A 24 19.486 12.596 2.343 1.00 0.00 H new ATOM 0 HE3 LYS A 24 20.545 11.254 2.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 21.146 12.691 0.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.185 11.008 0.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.875 11.914 -0.086 1.00 0.00 H new ATOM 343 N CYS A 25 17.188 5.108 1.544 1.00 0.00 N ATOM 344 CA CYS A 25 16.074 4.119 1.470 1.00 0.00 C ATOM 345 C CYS A 25 14.661 4.699 1.640 1.00 0.00 C ATOM 346 O CYS A 25 14.170 4.929 2.726 1.00 0.00 O ATOM 347 CB CYS A 25 16.338 3.067 2.523 1.00 0.00 C ATOM 348 SG CYS A 25 17.779 2.002 2.306 1.00 0.00 S ATOM 0 H CYS A 25 17.766 5.053 2.383 1.00 0.00 H new ATOM 0 HA CYS A 25 16.072 3.712 0.459 1.00 0.00 H new ATOM 0 HB2 CYS A 25 16.437 3.572 3.484 1.00 0.00 H new ATOM 0 HB3 CYS A 25 15.457 2.429 2.587 1.00 0.00 H new