USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 191 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 NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 300 ZNZN :(H bumps) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot -28:sc= 0.162 USER MOD Single : A 17 LYS NZ :NH3+ 162:sc= -0.0247 (180deg=-0.524) USER MOD Single : A 22 THR OG1 : rot -120:sc= -0.456 USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.194 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -159:sc= -0.0232 (180deg=-0.273) USER MOD Single : A 30 THR OG1 : rot 160:sc= -1.52 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 9 -10.729 -3.698 3.430 1.00 0.00 N ATOM 2 CA LYS A 9 -10.372 -4.610 2.306 1.00 0.00 C ATOM 3 C LYS A 9 -11.020 -4.104 1.020 1.00 0.00 C ATOM 4 O LYS A 9 -10.670 -4.543 -0.076 1.00 0.00 O ATOM 5 CB LYS A 9 -10.868 -6.022 2.621 1.00 0.00 C ATOM 6 CG LYS A 9 -10.524 -6.373 4.069 1.00 0.00 C ATOM 7 CD LYS A 9 -10.830 -7.851 4.324 1.00 0.00 C ATOM 8 CE LYS A 9 -10.759 -8.136 5.825 1.00 0.00 C ATOM 9 NZ LYS A 9 -10.710 -9.609 6.049 1.00 0.00 N ATOM 0 HA LYS A 9 -9.290 -4.632 2.177 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.945 -6.083 2.467 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.408 -6.740 1.942 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.471 -6.170 4.263 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.100 -5.749 4.752 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.820 -8.099 3.943 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.116 -8.478 3.790 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.876 -7.662 6.255 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.627 -7.709 6.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.662 -9.804 7.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.565 -10.049 5.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.869 -10.003 5.581 1.00 0.00 H new ATOM 23 N ILE A 10 -11.964 -3.180 1.162 1.00 0.00 N ATOM 24 CA ILE A 10 -12.654 -2.624 0.005 1.00 0.00 C ATOM 25 C ILE A 10 -11.741 -1.650 -0.737 1.00 0.00 C ATOM 26 O ILE A 10 -11.755 -0.446 -0.490 1.00 0.00 O ATOM 27 CB ILE A 10 -13.954 -1.925 0.448 1.00 0.00 C ATOM 28 CG1 ILE A 10 -14.637 -1.253 -0.759 1.00 0.00 C ATOM 29 CG2 ILE A 10 -13.661 -0.864 1.528 1.00 0.00 C ATOM 30 CD1 ILE A 10 -14.880 -2.280 -1.873 1.00 0.00 C ATOM 0 H ILE A 10 -12.267 -2.803 2.060 1.00 0.00 H new ATOM 0 HA ILE A 10 -12.914 -3.435 -0.675 1.00 0.00 H new ATOM 0 HB ILE A 10 -14.619 -2.681 0.865 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -15.584 -0.811 -0.450 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -14.013 -0.441 -1.133 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -14.592 -0.382 1.827 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -13.206 -1.343 2.395 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -12.978 -0.115 1.127 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -15.363 -1.791 -2.719 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -13.927 -2.702 -2.193 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -15.523 -3.077 -1.499 1.00 0.00 H new ATOM 42 N VAL A 11 -10.940 -2.190 -1.650 1.00 0.00 N ATOM 43 CA VAL A 11 -10.017 -1.369 -2.426 1.00 0.00 C ATOM 44 C VAL A 11 -10.738 -0.674 -3.565 1.00 0.00 C ATOM 45 O VAL A 11 -11.461 -1.299 -4.341 1.00 0.00 O ATOM 46 CB VAL A 11 -8.881 -2.227 -2.984 1.00 0.00 C ATOM 47 CG1 VAL A 11 -9.457 -3.357 -3.839 1.00 0.00 C ATOM 48 CG2 VAL A 11 -7.961 -1.357 -3.843 1.00 0.00 C ATOM 0 H VAL A 11 -10.911 -3.186 -1.870 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.601 -0.612 -1.761 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.314 -2.655 -2.157 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.643 -3.965 -4.234 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -10.111 -3.979 -3.228 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -10.028 -2.933 -4.665 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.151 -1.967 -4.241 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -8.531 -0.928 -4.667 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.545 -0.555 -3.233 1.00 0.00 H new ATOM 58 N SER A 12 -10.521 0.627 -3.655 1.00 0.00 N ATOM 59 CA SER A 12 -11.134 1.426 -4.700 1.00 0.00 C ATOM 60 C SER A 12 -10.372 2.725 -4.888 1.00 0.00 C ATOM 61 O SER A 12 -10.232 3.526 -3.964 1.00 0.00 O ATOM 62 CB SER A 12 -12.586 1.738 -4.361 1.00 0.00 C ATOM 63 OG SER A 12 -13.251 0.541 -3.980 1.00 0.00 O ATOM 0 H SER A 12 -9.924 1.152 -3.016 1.00 0.00 H new ATOM 0 HA SER A 12 -11.102 0.850 -5.625 1.00 0.00 H new ATOM 0 HB2 SER A 12 -12.633 2.466 -3.552 1.00 0.00 H new ATOM 0 HB3 SER A 12 -13.084 2.185 -5.222 1.00 0.00 H new ATOM 0 HG SER A 12 -12.828 -0.224 -4.423 1.00 0.00 H new ATOM 69 N CYS A 13 -9.886 2.916 -6.098 1.00 0.00 N ATOM 70 CA CYS A 13 -9.131 4.116 -6.438 1.00 0.00 C ATOM 71 C CYS A 13 -9.993 5.359 -6.247 1.00 0.00 C ATOM 72 O CYS A 13 -11.123 5.275 -5.764 1.00 0.00 O ATOM 73 CB CYS A 13 -8.659 4.031 -7.892 1.00 0.00 C ATOM 74 SG CYS A 13 -7.310 5.205 -8.170 1.00 0.00 S ATOM 0 H CYS A 13 -9.998 2.256 -6.868 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.266 4.187 -5.778 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.324 3.018 -8.116 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.487 4.249 -8.566 1.00 0.00 H new ATOM 79 N ARG A 14 -9.455 6.514 -6.631 1.00 0.00 N ATOM 80 CA ARG A 14 -10.176 7.781 -6.506 1.00 0.00 C ATOM 81 C ARG A 14 -10.004 8.610 -7.773 1.00 0.00 C ATOM 82 O ARG A 14 -10.115 9.835 -7.748 1.00 0.00 O ATOM 83 CB ARG A 14 -9.646 8.568 -5.305 1.00 0.00 C ATOM 84 CG ARG A 14 -10.090 7.884 -4.011 1.00 0.00 C ATOM 85 CD ARG A 14 -9.602 8.694 -2.810 1.00 0.00 C ATOM 86 NE ARG A 14 -10.144 10.047 -2.861 1.00 0.00 N ATOM 87 CZ ARG A 14 -10.151 10.825 -1.783 1.00 0.00 C ATOM 88 NH1 ARG A 14 -9.667 10.382 -0.656 1.00 0.00 N ATOM 89 NH2 ARG A 14 -10.641 12.033 -1.854 1.00 0.00 N ATOM 0 H ARG A 14 -8.521 6.600 -7.032 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.235 7.567 -6.359 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -8.558 8.624 -5.345 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.019 9.592 -5.334 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -11.176 7.798 -3.987 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -9.689 6.871 -3.967 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.908 8.206 -1.885 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.513 8.731 -2.805 1.00 0.00 H new ATOM 0 HE ARG A 14 -10.524 10.402 -3.738 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.283 9.439 -0.602 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.672 10.979 0.171 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -11.018 12.379 -2.736 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.647 12.630 -1.027 1.00 0.00 H new ATOM 103 N ILE A 15 -9.731 7.926 -8.884 1.00 0.00 N ATOM 104 CA ILE A 15 -9.539 8.597 -10.171 1.00 0.00 C ATOM 105 C ILE A 15 -10.133 7.762 -11.302 1.00 0.00 C ATOM 106 O ILE A 15 -10.667 8.303 -12.270 1.00 0.00 O ATOM 107 CB ILE A 15 -8.043 8.814 -10.438 1.00 0.00 C ATOM 108 CG1 ILE A 15 -7.428 9.721 -9.340 1.00 0.00 C ATOM 109 CG2 ILE A 15 -7.876 9.476 -11.811 1.00 0.00 C ATOM 110 CD1 ILE A 15 -6.891 8.871 -8.176 1.00 0.00 C ATOM 0 H ILE A 15 -9.638 6.911 -8.920 1.00 0.00 H new ATOM 0 HA ILE A 15 -10.046 9.561 -10.131 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.528 7.853 -10.423 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.621 10.319 -9.764 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -8.181 10.418 -8.972 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -6.817 9.635 -12.012 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.298 8.829 -12.580 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.395 10.435 -11.818 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.463 9.524 -7.415 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.706 8.293 -7.741 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.122 8.192 -8.545 1.00 0.00 H new ATOM 122 N CYS A 16 -10.025 6.438 -11.180 1.00 0.00 N ATOM 123 CA CYS A 16 -10.541 5.524 -12.200 1.00 0.00 C ATOM 124 C CYS A 16 -11.282 4.351 -11.558 1.00 0.00 C ATOM 125 O CYS A 16 -11.928 3.564 -12.248 1.00 0.00 O ATOM 126 CB CYS A 16 -9.378 5.001 -13.042 1.00 0.00 C ATOM 127 SG CYS A 16 -8.342 3.915 -12.033 1.00 0.00 S ATOM 0 H CYS A 16 -9.585 5.975 -10.385 1.00 0.00 H new ATOM 0 HA CYS A 16 -11.244 6.066 -12.832 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.757 4.458 -13.908 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.787 5.834 -13.422 1.00 0.00 H new ATOM 132 N LYS A 17 -11.193 4.245 -10.235 1.00 0.00 N ATOM 133 CA LYS A 17 -11.867 3.171 -9.516 1.00 0.00 C ATOM 134 C LYS A 17 -11.570 1.817 -10.153 1.00 0.00 C ATOM 135 O LYS A 17 -12.481 1.039 -10.435 1.00 0.00 O ATOM 136 CB LYS A 17 -13.375 3.427 -9.513 1.00 0.00 C ATOM 137 CG LYS A 17 -13.639 4.918 -9.284 1.00 0.00 C ATOM 138 CD LYS A 17 -15.146 5.164 -9.196 1.00 0.00 C ATOM 139 CE LYS A 17 -15.405 6.552 -8.609 1.00 0.00 C ATOM 140 NZ LYS A 17 -14.587 7.561 -9.339 1.00 0.00 N ATOM 0 H LYS A 17 -10.664 4.886 -9.643 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.496 3.152 -8.491 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.810 3.111 -10.461 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -13.853 2.838 -8.731 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.152 5.247 -8.366 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -13.212 5.503 -10.099 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -15.596 5.087 -10.186 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -15.614 4.401 -8.573 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -16.463 6.800 -8.688 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -15.153 6.563 -7.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.972 8.511 -9.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.603 7.519 -9.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.614 7.358 -10.359 1.00 0.00 H new ATOM 154 N GLY A 18 -10.288 1.540 -10.365 1.00 0.00 N ATOM 155 CA GLY A 18 -9.874 0.272 -10.959 1.00 0.00 C ATOM 156 C GLY A 18 -9.711 -0.793 -9.880 1.00 0.00 C ATOM 157 O GLY A 18 -10.695 -1.333 -9.374 1.00 0.00 O ATOM 0 H GLY A 18 -9.521 2.172 -10.136 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.614 -0.053 -11.691 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -8.933 0.404 -11.494 1.00 0.00 H new ATOM 161 N ASP A 19 -8.462 -1.091 -9.533 1.00 0.00 N ATOM 162 CA ASP A 19 -8.173 -2.092 -8.514 1.00 0.00 C ATOM 163 C ASP A 19 -6.824 -1.803 -7.851 1.00 0.00 C ATOM 164 O ASP A 19 -5.804 -2.394 -8.208 1.00 0.00 O ATOM 165 CB ASP A 19 -8.168 -3.487 -9.160 1.00 0.00 C ATOM 166 CG ASP A 19 -8.559 -4.556 -8.141 1.00 0.00 C ATOM 167 OD1 ASP A 19 -9.733 -4.637 -7.818 1.00 0.00 O ATOM 168 OD2 ASP A 19 -7.678 -5.276 -7.700 1.00 0.00 O ATOM 0 H ASP A 19 -7.636 -0.654 -9.942 1.00 0.00 H new ATOM 0 HA ASP A 19 -8.943 -2.056 -7.744 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.863 -3.507 -10.000 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -7.178 -3.704 -9.560 1.00 0.00 H new ATOM 173 N HIS A 20 -6.824 -0.889 -6.885 1.00 0.00 N ATOM 174 CA HIS A 20 -5.600 -0.534 -6.188 1.00 0.00 C ATOM 175 C HIS A 20 -5.908 0.424 -5.039 1.00 0.00 C ATOM 176 O HIS A 20 -6.963 1.056 -5.000 1.00 0.00 O ATOM 177 CB HIS A 20 -4.594 0.112 -7.167 1.00 0.00 C ATOM 178 CG HIS A 20 -5.336 0.774 -8.293 1.00 0.00 C ATOM 179 ND1 HIS A 20 -5.542 0.149 -9.512 1.00 0.00 N ATOM 180 CD2 HIS A 20 -5.932 2.006 -8.398 1.00 0.00 C ATOM 181 CE1 HIS A 20 -6.234 0.999 -10.292 1.00 0.00 C ATOM 182 NE2 HIS A 20 -6.499 2.145 -9.661 1.00 0.00 N ATOM 0 H HIS A 20 -7.654 -0.386 -6.571 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.155 -1.441 -5.779 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.981 0.845 -6.642 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -3.917 -0.646 -7.561 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -5.226 -0.786 -9.771 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -5.957 2.754 -7.619 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -6.538 0.781 -11.305 1.00 0.00 H new ATOM 189 N TRP A 21 -4.968 0.515 -4.115 1.00 0.00 N ATOM 190 CA TRP A 21 -5.110 1.388 -2.954 1.00 0.00 C ATOM 191 C TRP A 21 -4.989 2.856 -3.360 1.00 0.00 C ATOM 192 O TRP A 21 -4.518 3.684 -2.582 1.00 0.00 O ATOM 193 CB TRP A 21 -4.022 1.051 -1.924 1.00 0.00 C ATOM 194 CG TRP A 21 -4.384 -0.204 -1.193 1.00 0.00 C ATOM 195 CD1 TRP A 21 -4.248 -1.456 -1.687 1.00 0.00 C ATOM 196 CD2 TRP A 21 -4.935 -0.350 0.147 1.00 0.00 C ATOM 197 NE1 TRP A 21 -4.682 -2.362 -0.735 1.00 0.00 N ATOM 198 CE2 TRP A 21 -5.114 -1.729 0.413 1.00 0.00 C ATOM 199 CE3 TRP A 21 -5.293 0.570 1.150 1.00 0.00 C ATOM 200 CZ2 TRP A 21 -5.630 -2.178 1.629 1.00 0.00 C ATOM 201 CZ3 TRP A 21 -5.813 0.120 2.374 1.00 0.00 C ATOM 202 CH2 TRP A 21 -5.981 -1.251 2.614 1.00 0.00 C ATOM 0 H TRP A 21 -4.092 -0.007 -4.143 1.00 0.00 H new ATOM 0 HA TRP A 21 -6.096 1.228 -2.519 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.061 0.927 -2.424 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -3.910 1.874 -1.218 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -3.864 -1.707 -2.664 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -4.683 -3.374 -0.866 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -5.167 1.629 0.977 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -5.757 -3.235 1.808 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -6.086 0.835 3.136 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -6.381 -1.590 3.558 1.00 0.00 H new ATOM 213 N THR A 22 -5.415 3.171 -4.579 1.00 0.00 N ATOM 214 CA THR A 22 -5.346 4.543 -5.073 1.00 0.00 C ATOM 215 C THR A 22 -3.894 5.000 -5.175 1.00 0.00 C ATOM 216 O THR A 22 -3.371 5.197 -6.272 1.00 0.00 O ATOM 217 CB THR A 22 -6.121 5.481 -4.139 1.00 0.00 C ATOM 218 OG1 THR A 22 -7.331 4.853 -3.741 1.00 0.00 O ATOM 219 CG2 THR A 22 -6.438 6.790 -4.868 1.00 0.00 C ATOM 0 H THR A 22 -5.809 2.501 -5.239 1.00 0.00 H new ATOM 0 HA THR A 22 -5.796 4.575 -6.065 1.00 0.00 H new ATOM 0 HB THR A 22 -5.516 5.699 -3.259 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.093 5.400 -4.026 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.989 7.454 -4.201 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.509 7.271 -5.173 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.043 6.578 -5.750 1.00 0.00 H new ATOM 227 N THR A 23 -3.247 5.166 -4.026 1.00 0.00 N ATOM 228 CA THR A 23 -1.853 5.599 -3.998 1.00 0.00 C ATOM 229 C THR A 23 -1.038 4.868 -5.060 1.00 0.00 C ATOM 230 O THR A 23 -0.277 5.485 -5.805 1.00 0.00 O ATOM 231 CB THR A 23 -1.253 5.330 -2.615 1.00 0.00 C ATOM 232 OG1 THR A 23 -1.259 3.933 -2.362 1.00 0.00 O ATOM 233 CG2 THR A 23 -2.081 6.048 -1.548 1.00 0.00 C ATOM 0 H THR A 23 -3.661 5.009 -3.107 1.00 0.00 H new ATOM 0 HA THR A 23 -1.821 6.668 -4.209 1.00 0.00 H new ATOM 0 HB THR A 23 -0.228 5.700 -2.585 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.874 3.759 -1.478 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.653 5.855 -0.564 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.075 7.120 -1.743 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.107 5.681 -1.575 1.00 0.00 H new ATOM 241 N ARG A 24 -1.201 3.547 -5.126 1.00 0.00 N ATOM 242 CA ARG A 24 -0.471 2.739 -6.106 1.00 0.00 C ATOM 243 C ARG A 24 -1.262 2.625 -7.407 1.00 0.00 C ATOM 244 O ARG A 24 -1.142 1.639 -8.134 1.00 0.00 O ATOM 245 CB ARG A 24 -0.205 1.341 -5.536 1.00 0.00 C ATOM 246 CG ARG A 24 -1.517 0.555 -5.436 1.00 0.00 C ATOM 247 CD ARG A 24 -1.342 -0.621 -4.472 1.00 0.00 C ATOM 248 NE ARG A 24 -0.294 -1.514 -4.951 1.00 0.00 N ATOM 249 CZ ARG A 24 -0.009 -2.644 -4.312 1.00 0.00 C ATOM 250 NH1 ARG A 24 -0.672 -2.969 -3.234 1.00 0.00 N ATOM 251 NH2 ARG A 24 0.934 -3.427 -4.759 1.00 0.00 N ATOM 0 H ARG A 24 -1.826 3.016 -4.519 1.00 0.00 H new ATOM 0 HA ARG A 24 0.479 3.229 -6.319 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.500 0.808 -6.174 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.255 1.423 -4.551 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.317 1.208 -5.087 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.809 0.190 -6.421 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.089 -0.251 -3.478 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.281 -1.167 -4.379 1.00 0.00 H new ATOM 0 HE ARG A 24 0.230 -1.267 -5.791 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.408 -2.356 -2.883 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.454 -3.836 -2.743 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.453 -3.172 -5.599 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.152 -4.294 -4.268 1.00 0.00 H new ATOM 265 N CYS A 25 -2.069 3.643 -7.697 1.00 0.00 N ATOM 266 CA CYS A 25 -2.874 3.648 -8.914 1.00 0.00 C ATOM 267 C CYS A 25 -1.971 3.777 -10.150 1.00 0.00 C ATOM 268 O CYS A 25 -1.032 4.572 -10.143 1.00 0.00 O ATOM 269 CB CYS A 25 -3.859 4.821 -8.874 1.00 0.00 C ATOM 270 SG CYS A 25 -4.589 5.073 -10.514 1.00 0.00 S ATOM 0 H CYS A 25 -2.182 4.469 -7.110 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.425 2.709 -8.976 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.644 4.623 -8.144 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.346 5.727 -8.552 1.00 0.00 H new ATOM 275 N PRO A 26 -2.226 3.034 -11.209 1.00 0.00 N ATOM 276 CA PRO A 26 -1.396 3.113 -12.450 1.00 0.00 C ATOM 277 C PRO A 26 -1.675 4.392 -13.241 1.00 0.00 C ATOM 278 O PRO A 26 -1.182 4.564 -14.356 1.00 0.00 O ATOM 279 CB PRO A 26 -1.814 1.866 -13.238 1.00 0.00 C ATOM 280 CG PRO A 26 -3.225 1.612 -12.820 1.00 0.00 C ATOM 281 CD PRO A 26 -3.312 2.041 -11.352 1.00 0.00 C ATOM 0 HA PRO A 26 -0.327 3.145 -12.237 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.743 2.034 -14.313 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.172 1.016 -13.005 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -3.923 2.180 -13.435 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -3.483 0.559 -12.935 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.284 2.475 -11.119 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.172 1.195 -10.679 1.00 0.00 H new ATOM 289 N TYR A 27 -2.467 5.289 -12.653 1.00 0.00 N ATOM 290 CA TYR A 27 -2.809 6.555 -13.305 1.00 0.00 C ATOM 291 C TYR A 27 -2.896 7.678 -12.276 1.00 0.00 C ATOM 292 O TYR A 27 -3.883 8.412 -12.227 1.00 0.00 O ATOM 293 CB TYR A 27 -4.151 6.431 -14.032 1.00 0.00 C ATOM 294 CG TYR A 27 -4.125 5.233 -14.958 1.00 0.00 C ATOM 295 CD1 TYR A 27 -3.203 5.183 -16.012 1.00 0.00 C ATOM 296 CD2 TYR A 27 -5.023 4.173 -14.767 1.00 0.00 C ATOM 297 CE1 TYR A 27 -3.179 4.079 -16.871 1.00 0.00 C ATOM 298 CE2 TYR A 27 -4.998 3.070 -15.628 1.00 0.00 C ATOM 299 CZ TYR A 27 -4.076 3.022 -16.680 1.00 0.00 C ATOM 300 OH TYR A 27 -4.052 1.933 -17.527 1.00 0.00 O ATOM 0 H TYR A 27 -2.883 5.164 -11.730 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.026 6.789 -14.026 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.959 6.325 -13.308 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.351 7.338 -14.602 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -2.510 5.998 -16.161 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.734 4.208 -13.955 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.467 4.042 -17.683 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -5.691 2.255 -15.481 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.739 1.290 -17.253 1.00 0.00 H new ATOM 310 N LYS A 28 -1.854 7.808 -11.458 1.00 0.00 N ATOM 311 CA LYS A 28 -1.820 8.851 -10.434 1.00 0.00 C ATOM 312 C LYS A 28 -1.326 10.165 -11.034 1.00 0.00 C ATOM 313 O LYS A 28 -0.891 11.065 -10.316 1.00 0.00 O ATOM 314 CB LYS A 28 -0.910 8.425 -9.267 1.00 0.00 C ATOM 315 CG LYS A 28 0.298 7.641 -9.794 1.00 0.00 C ATOM 316 CD LYS A 28 1.024 8.453 -10.871 1.00 0.00 C ATOM 317 CE LYS A 28 2.409 7.851 -11.119 1.00 0.00 C ATOM 318 NZ LYS A 28 3.309 8.190 -9.980 1.00 0.00 N ATOM 0 H LYS A 28 -1.028 7.210 -11.483 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.831 8.998 -10.053 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.571 9.305 -8.721 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.472 7.811 -8.564 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.981 7.416 -8.975 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.030 6.687 -10.206 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.445 8.452 -11.794 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.119 9.492 -10.556 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.333 6.769 -11.227 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.823 8.236 -12.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.300 8.108 -10.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.122 9.164 -9.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.133 7.535 -9.192 1.00 0.00 H new ATOM 332 N ASP A 29 -1.393 10.259 -12.356 1.00 0.00 N ATOM 333 CA ASP A 29 -0.954 11.444 -13.058 1.00 0.00 C ATOM 334 C ASP A 29 -1.708 12.678 -12.576 1.00 0.00 C ATOM 335 O ASP A 29 -1.434 13.801 -13.003 1.00 0.00 O ATOM 336 CB ASP A 29 -1.166 11.218 -14.558 1.00 0.00 C ATOM 337 CG ASP A 29 -2.609 11.521 -14.965 1.00 0.00 C ATOM 338 OD1 ASP A 29 -2.940 12.690 -15.071 1.00 0.00 O ATOM 339 OD2 ASP A 29 -3.358 10.580 -15.164 1.00 0.00 O ATOM 0 H ASP A 29 -1.751 9.520 -12.961 1.00 0.00 H new ATOM 0 HA ASP A 29 0.103 11.622 -12.858 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -0.485 11.853 -15.124 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -0.923 10.186 -14.811 1.00 0.00 H new ATOM 344 N THR A 30 -2.655 12.452 -11.685 1.00 0.00 N ATOM 345 CA THR A 30 -3.457 13.537 -11.132 1.00 0.00 C ATOM 346 C THR A 30 -2.692 14.262 -10.030 1.00 0.00 C ATOM 347 O THR A 30 -2.823 15.475 -9.863 1.00 0.00 O ATOM 348 CB THR A 30 -4.767 12.982 -10.566 1.00 0.00 C ATOM 349 OG1 THR A 30 -4.475 12.045 -9.537 1.00 0.00 O ATOM 350 CG2 THR A 30 -5.553 12.291 -11.680 1.00 0.00 C ATOM 0 H THR A 30 -2.891 11.527 -11.326 1.00 0.00 H new ATOM 0 HA THR A 30 -3.677 14.245 -11.931 1.00 0.00 H new ATOM 0 HB THR A 30 -5.363 13.798 -10.157 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.263 11.930 -8.966 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.485 11.896 -11.276 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.775 13.010 -12.469 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.960 11.473 -12.090 1.00 0.00 H new ATOM 358 N LEU A 31 -1.893 13.510 -9.279 1.00 0.00 N ATOM 359 CA LEU A 31 -1.110 14.091 -8.194 1.00 0.00 C ATOM 360 C LEU A 31 0.093 14.846 -8.754 1.00 0.00 C ATOM 361 O LEU A 31 0.547 14.575 -9.864 1.00 0.00 O ATOM 362 CB LEU A 31 -0.632 12.986 -7.244 1.00 0.00 C ATOM 363 CG LEU A 31 -1.788 12.536 -6.344 1.00 0.00 C ATOM 364 CD1 LEU A 31 -3.000 12.161 -7.203 1.00 0.00 C ATOM 365 CD2 LEU A 31 -1.346 11.319 -5.525 1.00 0.00 C ATOM 0 H LEU A 31 -1.771 12.505 -9.400 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.740 14.790 -7.644 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.255 12.139 -7.818 1.00 0.00 H new ATOM 0 HB3 LEU A 31 0.194 13.351 -6.634 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.063 13.351 -5.674 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.819 11.842 -6.558 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.314 13.026 -7.787 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.731 11.347 -7.877 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.165 10.995 -4.883 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.071 10.508 -6.199 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.487 11.587 -4.910 1.00 0.00 H new ATOM 377 N GLY A 32 0.603 15.795 -7.975 1.00 0.00 N ATOM 378 CA GLY A 32 1.753 16.583 -8.402 1.00 0.00 C ATOM 379 C GLY A 32 1.862 17.871 -7.594 1.00 0.00 C ATOM 380 O GLY A 32 0.926 18.653 -7.633 1.00 0.00 O ATOM 0 H GLY A 32 0.241 16.035 -7.052 1.00 0.00 H new ATOM 0 HA2 GLY A 32 2.664 15.997 -8.284 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.662 16.821 -9.462 1.00 0.00 H new TER 384 GLY A 32 HETATM 385 ZN ZN A 300 -6.687 4.347 -10.502 1.00 0.00 ZN