USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 220 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 5 TYR OH : rot 180:sc= -1.12 USER MOD Single : A 8 LYS NZ :NH3+ -167:sc= 2.46 (180deg=1.94) USER MOD Single : A 10 HIS : no HD1:sc= -0.199 K(o=-0.2,f=-1) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0158 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.433 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 1.556 9.118 4.558 1.00 0.00 N ATOM 30 CA LEU A 3 2.409 7.952 4.749 1.00 0.00 C ATOM 31 C LEU A 3 1.757 6.702 4.169 1.00 0.00 C ATOM 32 O LEU A 3 0.535 6.548 4.219 1.00 0.00 O ATOM 33 CB LEU A 3 2.719 7.737 6.237 1.00 0.00 C ATOM 34 CG LEU A 3 3.731 8.710 6.859 1.00 0.00 C ATOM 35 CD1 LEU A 3 3.133 10.100 7.024 1.00 0.00 C ATOM 36 CD2 LEU A 3 4.221 8.179 8.196 1.00 0.00 C ATOM 0 HA LEU A 3 3.345 8.136 4.221 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.786 7.807 6.796 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.093 6.722 6.367 1.00 0.00 H new ATOM 0 HG LEU A 3 4.580 8.791 6.180 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.875 10.765 7.467 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.835 10.486 6.049 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.260 10.046 7.674 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.938 8.879 8.625 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.375 8.064 8.874 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.702 7.212 8.049 1.00 0.00 H new ATOM 48 N CYS A 4 2.582 5.822 3.615 1.00 0.00 N ATOM 49 CA CYS A 4 2.108 4.582 3.015 1.00 0.00 C ATOM 50 C CYS A 4 1.483 3.670 4.070 1.00 0.00 C ATOM 51 O CYS A 4 1.769 3.792 5.261 1.00 0.00 O ATOM 52 CB CYS A 4 3.258 3.861 2.318 1.00 0.00 C ATOM 53 SG CYS A 4 4.302 4.946 1.288 1.00 0.00 S ATOM 0 H CYS A 4 3.593 5.947 3.569 1.00 0.00 H new ATOM 0 HA CYS A 4 1.344 4.831 2.279 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.883 3.383 3.072 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.849 3.067 1.692 1.00 0.00 H new ATOM 58 N TYR A 5 0.621 2.767 3.631 1.00 0.00 N ATOM 59 CA TYR A 5 -0.049 1.854 4.541 1.00 0.00 C ATOM 60 C TYR A 5 0.024 0.409 4.068 1.00 0.00 C ATOM 61 O TYR A 5 -0.069 0.114 2.872 1.00 0.00 O ATOM 62 CB TYR A 5 -1.506 2.290 4.766 1.00 0.00 C ATOM 63 CG TYR A 5 -2.282 2.621 3.502 1.00 0.00 C ATOM 64 CD1 TYR A 5 -2.542 1.654 2.540 1.00 0.00 C ATOM 65 CD2 TYR A 5 -2.771 3.905 3.284 1.00 0.00 C ATOM 66 CE1 TYR A 5 -3.259 1.953 1.400 1.00 0.00 C ATOM 67 CE2 TYR A 5 -3.493 4.210 2.145 1.00 0.00 C ATOM 68 CZ TYR A 5 -3.733 3.230 1.207 1.00 0.00 C ATOM 69 OH TYR A 5 -4.455 3.525 0.074 1.00 0.00 O ATOM 0 H TYR A 5 0.369 2.647 2.650 1.00 0.00 H new ATOM 0 HA TYR A 5 0.479 1.899 5.493 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.029 1.495 5.297 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.511 3.165 5.416 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.176 0.649 2.687 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.584 4.676 4.016 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.448 1.188 0.662 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.867 5.211 1.991 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.717 4.469 0.090 1.00 0.00 H new ATOM 79 N CYS A 6 0.197 -0.481 5.029 1.00 0.00 N ATOM 80 CA CYS A 6 0.279 -1.904 4.761 1.00 0.00 C ATOM 81 C CYS A 6 -1.125 -2.492 4.759 1.00 0.00 C ATOM 82 O CYS A 6 -1.896 -2.254 5.692 1.00 0.00 O ATOM 83 CB CYS A 6 1.136 -2.583 5.828 1.00 0.00 C ATOM 84 SG CYS A 6 1.456 -4.348 5.530 1.00 0.00 S ATOM 0 H CYS A 6 0.284 -0.237 6.016 1.00 0.00 H new ATOM 0 HA CYS A 6 0.740 -2.070 3.788 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.090 -2.060 5.896 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.644 -2.474 6.794 1.00 0.00 H new ATOM 89 N ARG A 7 -1.478 -3.232 3.716 1.00 0.00 N ATOM 90 CA ARG A 7 -2.814 -3.812 3.626 1.00 0.00 C ATOM 91 C ARG A 7 -2.757 -5.286 3.248 1.00 0.00 C ATOM 92 O ARG A 7 -2.010 -5.681 2.354 1.00 0.00 O ATOM 93 CB ARG A 7 -3.663 -3.069 2.583 1.00 0.00 C ATOM 94 CG ARG A 7 -3.730 -1.559 2.773 1.00 0.00 C ATOM 95 CD ARG A 7 -4.236 -1.177 4.156 1.00 0.00 C ATOM 96 NE ARG A 7 -5.570 -1.713 4.435 1.00 0.00 N ATOM 97 CZ ARG A 7 -6.127 -1.717 5.647 1.00 0.00 C ATOM 98 NH1 ARG A 7 -5.442 -1.268 6.695 1.00 0.00 N ATOM 99 NH2 ARG A 7 -7.360 -2.185 5.815 1.00 0.00 N ATOM 0 H ARG A 7 -0.866 -3.444 2.928 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.270 -3.713 4.611 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.261 -3.279 1.592 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.676 -3.470 2.608 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.740 -1.131 2.619 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.385 -1.128 2.016 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.537 -1.542 4.908 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.259 -0.091 4.243 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.103 -2.105 3.659 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.491 -0.921 6.572 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.868 -1.271 7.622 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.883 -2.543 5.016 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.783 -2.187 6.743 1.00 0.00 H new ATOM 113 N LYS A 8 -3.569 -6.094 3.920 1.00 0.00 N ATOM 114 CA LYS A 8 -3.630 -7.522 3.636 1.00 0.00 C ATOM 115 C LYS A 8 -4.257 -7.754 2.265 1.00 0.00 C ATOM 116 O LYS A 8 -3.863 -8.659 1.529 1.00 0.00 O ATOM 117 CB LYS A 8 -4.429 -8.260 4.721 1.00 0.00 C ATOM 118 CG LYS A 8 -4.760 -9.703 4.361 1.00 0.00 C ATOM 119 CD LYS A 8 -3.531 -10.597 4.421 1.00 0.00 C ATOM 120 CE LYS A 8 -3.605 -11.725 3.404 1.00 0.00 C ATOM 121 NZ LYS A 8 -3.325 -11.242 2.022 1.00 0.00 N ATOM 0 H LYS A 8 -4.194 -5.784 4.665 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.615 -7.919 3.633 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.860 -8.248 5.651 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.357 -7.719 4.908 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.519 -10.083 5.044 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.187 -9.739 3.359 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.638 -10.000 4.238 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.434 -11.016 5.423 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.888 -12.502 3.670 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.595 -12.180 3.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.596 -11.975 1.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.873 -10.377 1.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.310 -11.036 1.925 1.00 0.00 H new ATOM 135 N GLY A 9 -5.231 -6.922 1.934 1.00 0.00 N ATOM 136 CA GLY A 9 -5.902 -7.029 0.654 1.00 0.00 C ATOM 137 C GLY A 9 -5.074 -6.429 -0.464 1.00 0.00 C ATOM 138 O GLY A 9 -4.301 -7.128 -1.111 1.00 0.00 O ATOM 0 H GLY A 9 -5.572 -6.169 2.532 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.104 -8.078 0.435 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.866 -6.523 0.705 1.00 0.00 H new ATOM 142 N HIS A 10 -5.236 -5.127 -0.674 1.00 0.00 N ATOM 143 CA HIS A 10 -4.496 -4.392 -1.700 1.00 0.00 C ATOM 144 C HIS A 10 -4.896 -2.922 -1.676 1.00 0.00 C ATOM 145 O HIS A 10 -5.936 -2.538 -2.216 1.00 0.00 O ATOM 146 CB HIS A 10 -4.689 -4.982 -3.117 1.00 0.00 C ATOM 147 CG HIS A 10 -6.115 -5.164 -3.557 1.00 0.00 C ATOM 148 ND1 HIS A 10 -6.938 -6.156 -3.065 1.00 0.00 N ATOM 149 CD2 HIS A 10 -6.860 -4.472 -4.453 1.00 0.00 C ATOM 150 CE1 HIS A 10 -8.124 -6.067 -3.638 1.00 0.00 C ATOM 151 NE2 HIS A 10 -8.104 -5.053 -4.482 1.00 0.00 N ATOM 0 H HIS A 10 -5.884 -4.549 -0.139 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.436 -4.488 -1.464 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.187 -4.332 -3.833 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.188 -5.949 -3.159 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -6.536 -3.622 -5.035 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -8.967 -6.714 -3.448 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -8.886 -4.750 -5.062 1.00 0.00 H new ATOM 159 N CYS A 11 -4.058 -2.113 -1.035 1.00 0.00 N ATOM 160 CA CYS A 11 -4.280 -0.673 -0.911 1.00 0.00 C ATOM 161 C CYS A 11 -5.637 -0.371 -0.272 1.00 0.00 C ATOM 162 O CYS A 11 -6.191 -1.194 0.466 1.00 0.00 O ATOM 163 CB CYS A 11 -4.166 -0.001 -2.286 1.00 0.00 C ATOM 164 SG CYS A 11 -2.719 -0.538 -3.263 1.00 0.00 S ATOM 0 H CYS A 11 -3.202 -2.437 -0.585 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.510 -0.266 -0.255 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.072 -0.208 -2.855 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.116 1.079 -2.147 1.00 0.00 H new ATOM 169 N LYS A 12 -6.159 0.813 -0.551 1.00 0.00 N ATOM 170 CA LYS A 12 -7.440 1.245 -0.009 1.00 0.00 C ATOM 171 C LYS A 12 -8.108 2.233 -0.957 1.00 0.00 C ATOM 172 O LYS A 12 -8.683 3.232 -0.520 1.00 0.00 O ATOM 173 CB LYS A 12 -7.246 1.890 1.369 1.00 0.00 C ATOM 174 CG LYS A 12 -7.758 1.042 2.525 1.00 0.00 C ATOM 175 CD LYS A 12 -9.279 0.978 2.546 1.00 0.00 C ATOM 176 CE LYS A 12 -9.894 2.348 2.803 1.00 0.00 C ATOM 177 NZ LYS A 12 -11.382 2.299 2.830 1.00 0.00 N ATOM 0 H LYS A 12 -5.710 1.500 -1.157 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.082 0.371 0.100 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.185 2.089 1.520 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.757 2.853 1.384 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.352 0.034 2.444 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.398 1.456 3.467 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.641 0.589 1.594 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.604 0.282 3.319 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.527 2.737 3.753 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.569 3.042 2.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.758 3.252 3.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.735 1.953 1.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.695 1.657 3.586 1.00 0.00 H new ATOM 191 N ARG A 13 -8.007 1.938 -2.258 1.00 0.00 N ATOM 192 CA ARG A 13 -8.571 2.776 -3.330 1.00 0.00 C ATOM 193 C ARG A 13 -7.768 4.064 -3.498 1.00 0.00 C ATOM 194 O ARG A 13 -7.229 4.332 -4.570 1.00 0.00 O ATOM 195 CB ARG A 13 -10.049 3.107 -3.078 1.00 0.00 C ATOM 196 CG ARG A 13 -10.997 1.944 -3.332 1.00 0.00 C ATOM 197 CD ARG A 13 -10.951 1.495 -4.786 1.00 0.00 C ATOM 198 NE ARG A 13 -12.004 0.523 -5.105 1.00 0.00 N ATOM 199 CZ ARG A 13 -12.067 -0.720 -4.617 1.00 0.00 C ATOM 200 NH1 ARG A 13 -11.110 -1.179 -3.814 1.00 0.00 N ATOM 201 NH2 ARG A 13 -13.085 -1.510 -4.946 1.00 0.00 N ATOM 0 H ARG A 13 -7.529 1.106 -2.602 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.508 2.198 -4.252 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -10.165 3.438 -2.046 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.337 3.943 -3.716 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.732 1.109 -2.684 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -12.014 2.239 -3.073 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.054 2.364 -5.435 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -9.977 1.054 -4.996 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.741 0.817 -5.746 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.321 -0.581 -3.567 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.165 -2.129 -3.446 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.816 -1.167 -5.570 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.135 -2.459 -4.575 1.00 0.00 H new ATOM 215 N GLY A 14 -7.670 4.843 -2.432 1.00 0.00 N ATOM 216 CA GLY A 14 -6.913 6.076 -2.475 1.00 0.00 C ATOM 217 C GLY A 14 -5.440 5.837 -2.220 1.00 0.00 C ATOM 218 O GLY A 14 -4.825 6.521 -1.405 1.00 0.00 O ATOM 0 H GLY A 14 -8.105 4.641 -1.532 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -7.042 6.549 -3.449 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.304 6.769 -1.730 1.00 0.00 H new ATOM 222 N GLY A 15 -4.882 4.854 -2.908 1.00 0.00 N ATOM 223 CA GLY A 15 -3.487 4.523 -2.735 1.00 0.00 C ATOM 224 C GLY A 15 -2.974 3.635 -3.843 1.00 0.00 C ATOM 225 O GLY A 15 -3.686 2.749 -4.317 1.00 0.00 O ATOM 0 H GLY A 15 -5.376 4.276 -3.588 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.898 5.440 -2.703 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.349 4.023 -1.776 1.00 0.00 H new ATOM 229 N ARG A 16 -1.740 3.868 -4.250 1.00 0.00 N ATOM 230 CA ARG A 16 -1.120 3.083 -5.294 1.00 0.00 C ATOM 231 C ARG A 16 -0.149 2.095 -4.670 1.00 0.00 C ATOM 232 O ARG A 16 0.618 2.453 -3.774 1.00 0.00 O ATOM 233 CB ARG A 16 -0.394 3.992 -6.292 1.00 0.00 C ATOM 234 CG ARG A 16 0.164 3.256 -7.501 1.00 0.00 C ATOM 235 CD ARG A 16 -0.936 2.543 -8.276 1.00 0.00 C ATOM 236 NE ARG A 16 -1.947 3.474 -8.782 1.00 0.00 N ATOM 237 CZ ARG A 16 -3.068 3.097 -9.401 1.00 0.00 C ATOM 238 NH1 ARG A 16 -3.334 1.805 -9.573 1.00 0.00 N ATOM 239 NH2 ARG A 16 -3.924 4.012 -9.845 1.00 0.00 N ATOM 0 H ARG A 16 -1.145 4.603 -3.867 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.891 2.536 -5.837 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.084 4.763 -6.635 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.423 4.500 -5.779 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.673 3.963 -8.156 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.910 2.531 -7.175 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.496 1.998 -9.111 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.414 1.806 -7.631 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.784 4.473 -8.653 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.681 1.100 -9.232 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.191 1.519 -10.046 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.725 5.004 -9.713 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.780 3.723 -10.318 1.00 0.00 H new ATOM 253 N VAL A 17 -0.204 0.858 -5.132 1.00 0.00 N ATOM 254 CA VAL A 17 0.662 -0.192 -4.614 1.00 0.00 C ATOM 255 C VAL A 17 2.130 0.189 -4.761 1.00 0.00 C ATOM 256 O VAL A 17 2.598 0.550 -5.842 1.00 0.00 O ATOM 257 CB VAL A 17 0.390 -1.554 -5.300 1.00 0.00 C ATOM 258 CG1 VAL A 17 0.437 -1.429 -6.817 1.00 0.00 C ATOM 259 CG2 VAL A 17 1.371 -2.614 -4.818 1.00 0.00 C ATOM 0 H VAL A 17 -0.841 0.553 -5.868 1.00 0.00 H new ATOM 0 HA VAL A 17 0.433 -0.301 -3.554 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.616 -1.867 -5.020 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.242 -2.402 -7.268 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.320 -0.718 -7.147 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.423 -1.078 -7.123 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.158 -3.560 -5.315 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.389 -2.302 -5.053 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.270 -2.740 -3.740 1.00 0.00 H new ATOM 269 N ARG A 18 2.839 0.108 -3.654 1.00 0.00 N ATOM 270 CA ARG A 18 4.247 0.433 -3.613 1.00 0.00 C ATOM 271 C ARG A 18 5.068 -0.839 -3.762 1.00 0.00 C ATOM 272 O ARG A 18 6.204 -0.809 -4.239 1.00 0.00 O ATOM 273 CB ARG A 18 4.589 1.133 -2.297 1.00 0.00 C ATOM 274 CG ARG A 18 5.991 1.709 -2.271 1.00 0.00 C ATOM 275 CD ARG A 18 6.176 2.738 -3.375 1.00 0.00 C ATOM 276 NE ARG A 18 7.570 3.170 -3.502 1.00 0.00 N ATOM 277 CZ ARG A 18 8.560 2.397 -3.963 1.00 0.00 C ATOM 278 NH1 ARG A 18 8.313 1.157 -4.381 1.00 0.00 N ATOM 279 NH2 ARG A 18 9.802 2.873 -4.013 1.00 0.00 N ATOM 0 H ARG A 18 2.453 -0.186 -2.757 1.00 0.00 H new ATOM 0 HA ARG A 18 4.483 1.109 -4.435 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.871 1.934 -2.123 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.480 0.423 -1.477 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.181 2.171 -1.302 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.720 0.907 -2.390 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.841 2.316 -4.322 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.546 3.604 -3.171 1.00 0.00 H new ATOM 0 HE ARG A 18 7.801 4.123 -3.220 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.362 0.789 -4.351 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.075 0.576 -4.731 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.997 3.824 -3.700 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.559 2.287 -4.364 1.00 0.00 H new ATOM 293 N GLY A 19 4.476 -1.952 -3.343 1.00 0.00 N ATOM 294 CA GLY A 19 5.147 -3.233 -3.427 1.00 0.00 C ATOM 295 C GLY A 19 4.594 -4.225 -2.426 1.00 0.00 C ATOM 296 O GLY A 19 3.449 -4.100 -1.989 1.00 0.00 O ATOM 0 H GLY A 19 3.538 -1.988 -2.945 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.038 -3.635 -4.434 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.214 -3.096 -3.252 1.00 0.00 H new ATOM 300 N THR A 20 5.400 -5.204 -2.056 1.00 0.00 N ATOM 301 CA THR A 20 4.985 -6.215 -1.098 1.00 0.00 C ATOM 302 C THR A 20 5.278 -5.778 0.334 1.00 0.00 C ATOM 303 O THR A 20 6.344 -5.235 0.623 1.00 0.00 O ATOM 304 CB THR A 20 5.683 -7.556 -1.373 1.00 0.00 C ATOM 305 OG1 THR A 20 7.080 -7.334 -1.608 1.00 0.00 O ATOM 306 CG2 THR A 20 5.064 -8.258 -2.573 1.00 0.00 C ATOM 0 H THR A 20 6.351 -5.321 -2.406 1.00 0.00 H new ATOM 0 HA THR A 20 3.909 -6.341 -1.214 1.00 0.00 H new ATOM 0 HB THR A 20 5.555 -8.195 -0.500 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.523 -8.191 -1.781 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.577 -9.204 -2.745 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.008 -8.447 -2.379 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.163 -7.626 -3.455 1.00 0.00 H new ATOM 314 N CYS A 21 4.336 -6.033 1.224 1.00 0.00 N ATOM 315 CA CYS A 21 4.489 -5.687 2.629 1.00 0.00 C ATOM 316 C CYS A 21 4.806 -6.942 3.440 1.00 0.00 C ATOM 317 O CYS A 21 4.183 -7.221 4.461 1.00 0.00 O ATOM 318 CB CYS A 21 3.220 -5.013 3.156 1.00 0.00 C ATOM 319 SG CYS A 21 3.367 -4.369 4.853 1.00 0.00 S ATOM 0 H CYS A 21 3.449 -6.482 0.998 1.00 0.00 H new ATOM 0 HA CYS A 21 5.315 -4.983 2.732 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.954 -4.192 2.490 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.400 -5.730 3.121 1.00 0.00 H new ATOM 324 N GLY A 22 5.776 -7.706 2.970 1.00 0.00 N ATOM 325 CA GLY A 22 6.151 -8.923 3.654 1.00 0.00 C ATOM 326 C GLY A 22 5.522 -10.154 3.034 1.00 0.00 C ATOM 327 O GLY A 22 5.421 -10.257 1.810 1.00 0.00 O ATOM 0 H GLY A 22 6.312 -7.505 2.126 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.236 -9.026 3.637 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.853 -8.855 4.700 1.00 0.00 H new ATOM 331 N ILE A 23 5.114 -11.095 3.872 1.00 0.00 N ATOM 332 CA ILE A 23 4.517 -12.334 3.395 1.00 0.00 C ATOM 333 C ILE A 23 3.009 -12.203 3.179 1.00 0.00 C ATOM 334 O ILE A 23 2.243 -12.073 4.135 1.00 0.00 O ATOM 335 CB ILE A 23 4.784 -13.497 4.377 1.00 0.00 C ATOM 336 CG1 ILE A 23 6.286 -13.626 4.655 1.00 0.00 C ATOM 337 CG2 ILE A 23 4.230 -14.804 3.821 1.00 0.00 C ATOM 338 CD1 ILE A 23 6.628 -14.689 5.678 1.00 0.00 C ATOM 0 H ILE A 23 5.185 -11.024 4.887 1.00 0.00 H new ATOM 0 HA ILE A 23 4.988 -12.549 2.436 1.00 0.00 H new ATOM 0 HB ILE A 23 4.275 -13.280 5.316 1.00 0.00 H new ATOM 0 HG12 ILE A 23 6.801 -13.854 3.722 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.666 -12.665 5.002 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.427 -15.612 4.526 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.155 -14.708 3.670 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.711 -15.028 2.869 1.00 0.00 H new ATOM 0 HD11 ILE A 23 7.708 -14.721 5.822 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.143 -14.452 6.625 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.280 -15.660 5.325 1.00 0.00 H new ATOM 350 N ARG A 24 2.599 -12.280 1.912 1.00 0.00 N ATOM 351 CA ARG A 24 1.186 -12.214 1.520 1.00 0.00 C ATOM 352 C ARG A 24 0.526 -10.897 1.930 1.00 0.00 C ATOM 353 O ARG A 24 -0.662 -10.867 2.258 1.00 0.00 O ATOM 354 CB ARG A 24 0.412 -13.391 2.128 1.00 0.00 C ATOM 355 CG ARG A 24 0.954 -14.753 1.725 1.00 0.00 C ATOM 356 CD ARG A 24 0.317 -15.867 2.541 1.00 0.00 C ATOM 357 NE ARG A 24 0.537 -15.689 3.979 1.00 0.00 N ATOM 358 CZ ARG A 24 0.125 -16.550 4.911 1.00 0.00 C ATOM 359 NH1 ARG A 24 -0.511 -17.663 4.558 1.00 0.00 N ATOM 360 NH2 ARG A 24 0.355 -16.300 6.197 1.00 0.00 N ATOM 0 H ARG A 24 3.238 -12.390 1.125 1.00 0.00 H new ATOM 0 HA ARG A 24 1.155 -12.271 0.432 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.436 -13.307 3.215 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.633 -13.322 1.826 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.765 -14.922 0.665 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.035 -14.771 1.863 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.754 -15.898 2.339 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.728 -16.827 2.227 1.00 0.00 H new ATOM 0 HE ARG A 24 1.036 -14.854 4.286 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.685 -17.860 3.572 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.825 -18.320 5.273 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.847 -15.449 6.471 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.040 -16.959 6.909 1.00 0.00 H new ATOM 374 N PHE A 25 1.284 -9.813 1.883 1.00 0.00 N ATOM 375 CA PHE A 25 0.767 -8.493 2.227 1.00 0.00 C ATOM 376 C PHE A 25 1.176 -7.482 1.169 1.00 0.00 C ATOM 377 O PHE A 25 2.253 -7.595 0.582 1.00 0.00 O ATOM 378 CB PHE A 25 1.276 -8.038 3.598 1.00 0.00 C ATOM 379 CG PHE A 25 0.348 -8.358 4.736 1.00 0.00 C ATOM 380 CD1 PHE A 25 0.168 -9.662 5.168 1.00 0.00 C ATOM 381 CD2 PHE A 25 -0.341 -7.342 5.379 1.00 0.00 C ATOM 382 CE1 PHE A 25 -0.684 -9.946 6.218 1.00 0.00 C ATOM 383 CE2 PHE A 25 -1.194 -7.620 6.427 1.00 0.00 C ATOM 384 CZ PHE A 25 -1.367 -8.922 6.847 1.00 0.00 C ATOM 0 H PHE A 25 2.266 -9.820 1.608 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.320 -8.558 2.269 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.242 -8.506 3.788 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.444 -6.961 3.572 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.699 -10.465 4.679 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -0.209 -6.320 5.056 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.816 -10.966 6.547 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.726 -6.819 6.918 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.035 -9.141 7.666 1.00 0.00 H new ATOM 394 N LEU A 26 0.322 -6.499 0.920 1.00 0.00 N ATOM 395 CA LEU A 26 0.613 -5.478 -0.075 1.00 0.00 C ATOM 396 C LEU A 26 0.810 -4.120 0.583 1.00 0.00 C ATOM 397 O LEU A 26 0.026 -3.702 1.438 1.00 0.00 O ATOM 398 CB LEU A 26 -0.496 -5.397 -1.133 1.00 0.00 C ATOM 399 CG LEU A 26 -0.512 -6.537 -2.160 1.00 0.00 C ATOM 400 CD1 LEU A 26 -1.069 -7.817 -1.555 1.00 0.00 C ATOM 401 CD2 LEU A 26 -1.314 -6.133 -3.387 1.00 0.00 C ATOM 0 H LEU A 26 -0.575 -6.387 1.392 1.00 0.00 H new ATOM 0 HA LEU A 26 1.540 -5.762 -0.574 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.459 -5.376 -0.624 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.397 -4.452 -1.667 1.00 0.00 H new ATOM 0 HG LEU A 26 0.517 -6.732 -2.463 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.067 -8.606 -2.307 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.450 -8.120 -0.710 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.089 -7.644 -1.213 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.316 -6.952 -4.106 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.339 -5.906 -3.093 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.863 -5.251 -3.842 1.00 0.00 H new ATOM 413 N TYR A 27 1.862 -3.438 0.174 1.00 0.00 N ATOM 414 CA TYR A 27 2.185 -2.124 0.697 1.00 0.00 C ATOM 415 C TYR A 27 1.787 -1.077 -0.333 1.00 0.00 C ATOM 416 O TYR A 27 2.159 -1.194 -1.498 1.00 0.00 O ATOM 417 CB TYR A 27 3.686 -2.046 0.989 1.00 0.00 C ATOM 418 CG TYR A 27 4.086 -0.922 1.917 1.00 0.00 C ATOM 419 CD1 TYR A 27 3.422 -0.719 3.117 1.00 0.00 C ATOM 420 CD2 TYR A 27 5.138 -0.074 1.595 1.00 0.00 C ATOM 421 CE1 TYR A 27 3.792 0.299 3.974 1.00 0.00 C ATOM 422 CE2 TYR A 27 5.514 0.947 2.445 1.00 0.00 C ATOM 423 CZ TYR A 27 4.839 1.128 3.633 1.00 0.00 C ATOM 424 OH TYR A 27 5.210 2.144 4.482 1.00 0.00 O ATOM 0 H TYR A 27 2.517 -3.779 -0.530 1.00 0.00 H new ATOM 0 HA TYR A 27 1.642 -1.941 1.624 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.008 -2.992 1.424 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.221 -1.930 0.047 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.602 -1.368 3.386 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.670 -0.215 0.666 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.264 0.444 4.905 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.332 1.600 2.180 1.00 0.00 H new ATOM 0 HH TYR A 27 5.965 2.635 4.095 1.00 0.00 H new ATOM 434 N CYS A 28 1.026 -0.072 0.076 1.00 0.00 N ATOM 435 CA CYS A 28 0.587 0.961 -0.856 1.00 0.00 C ATOM 436 C CYS A 28 0.745 2.351 -0.264 1.00 0.00 C ATOM 437 O CYS A 28 0.567 2.548 0.936 1.00 0.00 O ATOM 438 CB CYS A 28 -0.877 0.758 -1.244 1.00 0.00 C ATOM 439 SG CYS A 28 -1.284 -0.902 -1.871 1.00 0.00 S ATOM 0 H CYS A 28 0.702 0.051 1.035 1.00 0.00 H new ATOM 0 HA CYS A 28 1.219 0.876 -1.740 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.500 0.964 -0.373 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.141 1.492 -2.005 1.00 0.00 H new ATOM 444 N CYS A 29 1.057 3.310 -1.117 1.00 0.00 N ATOM 445 CA CYS A 29 1.215 4.691 -0.695 1.00 0.00 C ATOM 446 C CYS A 29 0.065 5.530 -1.241 1.00 0.00 C ATOM 447 O CYS A 29 -0.272 5.438 -2.424 1.00 0.00 O ATOM 448 CB CYS A 29 2.557 5.242 -1.180 1.00 0.00 C ATOM 449 SG CYS A 29 3.997 4.281 -0.606 1.00 0.00 S ATOM 0 H CYS A 29 1.207 3.156 -2.114 1.00 0.00 H new ATOM 0 HA CYS A 29 1.199 4.736 0.394 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.558 5.264 -2.270 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.661 6.272 -0.840 1.00 0.00 H new ATOM 454 N PRO A 30 -0.572 6.342 -0.385 1.00 0.00 N ATOM 455 CA PRO A 30 -1.695 7.186 -0.787 1.00 0.00 C ATOM 456 C PRO A 30 -1.245 8.453 -1.513 1.00 0.00 C ATOM 457 O PRO A 30 -0.249 8.449 -2.234 1.00 0.00 O ATOM 458 CB PRO A 30 -2.354 7.533 0.549 1.00 0.00 C ATOM 459 CG PRO A 30 -1.237 7.524 1.534 1.00 0.00 C ATOM 460 CD PRO A 30 -0.250 6.493 1.047 1.00 0.00 C ATOM 0 HA PRO A 30 -2.357 6.685 -1.493 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.840 8.508 0.510 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -3.121 6.805 0.813 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.771 8.507 1.602 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.600 7.274 2.531 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.778 6.824 1.193 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.360 5.550 1.583 1.00 0.00 H new