USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 201 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 3 CYS SG : rot -134:sc= 0.769 USER MOD Set 1.2: A 6 CYS SG : rot 19:sc= 0.612 USER MOD Set 1.3: A 19 HIS : no HD1:sc= -3.81 K(o=-6.2,f=-2.8) USER MOD Set 1.4: A 20 GLN : amide:sc= -2.29 K(o=-6.2,f=-2.8) USER MOD Set 1.5: A 23 HIS : no HE2:sc= -1.52 K(o=-6.2,f=-2.8) USER MOD Single : A 1 TYR N :NH3+ 170:sc= 1.41 (180deg=1.33) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0251) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 143:sc= -0.145 (180deg=-1.04) USER MOD Single : A 14 SER OG : rot 138:sc= 1.39 USER MOD Single : A 17 SER OG : rot -76:sc= 1.01 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N TYR A 1 7.558 -1.918 2.076 1.00 0.00 N ATOM 8 CA TYR A 1 6.343 -1.949 2.873 1.00 0.00 C ATOM 9 C TYR A 1 5.321 -2.849 2.180 1.00 0.00 C ATOM 10 O TYR A 1 5.174 -2.783 0.960 1.00 0.00 O ATOM 11 CB TYR A 1 5.783 -0.528 3.008 1.00 0.00 C ATOM 12 CG TYR A 1 6.643 0.423 3.818 1.00 0.00 C ATOM 13 CD1 TYR A 1 7.778 1.022 3.241 1.00 0.00 C ATOM 14 CD2 TYR A 1 6.302 0.717 5.152 1.00 0.00 C ATOM 15 CE1 TYR A 1 8.576 1.899 3.997 1.00 0.00 C ATOM 16 CE2 TYR A 1 7.092 1.605 5.902 1.00 0.00 C ATOM 17 CZ TYR A 1 8.235 2.186 5.331 1.00 0.00 C ATOM 18 OH TYR A 1 8.976 3.070 6.055 1.00 0.00 O ATOM 0 H1 TYR A 1 8.195 -1.183 2.443 1.00 0.00 H new ATOM 0 H2 TYR A 1 8.031 -2.843 2.128 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.319 -1.706 1.086 1.00 0.00 H new ATOM 0 HA TYR A 1 6.559 -2.340 3.867 1.00 0.00 H new ATOM 0 HB2 TYR A 1 5.646 -0.111 2.010 1.00 0.00 H new ATOM 0 HB3 TYR A 1 4.796 -0.584 3.468 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.037 0.808 2.215 1.00 0.00 H new ATOM 0 HD2 TYR A 1 5.432 0.259 5.600 1.00 0.00 H new ATOM 0 HE1 TYR A 1 9.450 2.352 3.553 1.00 0.00 H new ATOM 0 HE2 TYR A 1 6.819 1.841 6.920 1.00 0.00 H new ATOM 0 HH TYR A 1 8.600 3.151 6.956 1.00 0.00 H new ATOM 28 N LYS A 2 4.611 -3.673 2.957 1.00 0.00 N ATOM 29 CA LYS A 2 3.572 -4.565 2.458 1.00 0.00 C ATOM 30 C LYS A 2 2.207 -3.989 2.841 1.00 0.00 C ATOM 31 O LYS A 2 2.049 -3.409 3.911 1.00 0.00 O ATOM 32 CB LYS A 2 3.801 -6.017 2.911 1.00 0.00 C ATOM 33 CG LYS A 2 4.156 -6.276 4.385 1.00 0.00 C ATOM 34 CD LYS A 2 3.003 -6.008 5.363 1.00 0.00 C ATOM 35 CE LYS A 2 3.242 -6.699 6.710 1.00 0.00 C ATOM 36 NZ LYS A 2 4.476 -6.219 7.356 1.00 0.00 N ATOM 0 H LYS A 2 4.748 -3.736 3.966 1.00 0.00 H new ATOM 0 HA LYS A 2 3.609 -4.620 1.370 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.897 -6.582 2.683 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.601 -6.434 2.299 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.477 -7.312 4.494 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.004 -5.649 4.659 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.896 -4.934 5.517 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.067 -6.363 4.931 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.392 -6.518 7.368 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.305 -7.777 6.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.544 -6.618 8.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.300 -6.519 6.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.456 -5.181 7.414 1.00 0.00 H new ATOM 50 N CYS A 3 1.221 -4.127 1.953 1.00 0.00 N ATOM 51 CA CYS A 3 -0.127 -3.591 2.152 1.00 0.00 C ATOM 52 C CYS A 3 -1.003 -4.477 3.049 1.00 0.00 C ATOM 53 O CYS A 3 -2.043 -4.034 3.533 1.00 0.00 O ATOM 54 CB CYS A 3 -0.754 -3.291 0.783 1.00 0.00 C ATOM 55 SG CYS A 3 -2.451 -3.849 0.564 1.00 0.00 S ATOM 0 H CYS A 3 1.337 -4.619 1.067 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.054 -2.655 2.707 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.720 -2.214 0.616 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.137 -3.752 0.012 1.00 0.00 H new ATOM 0 HG CYS A 3 -2.569 -4.437 -0.589 1.00 0.00 H new ATOM 60 N GLY A 4 -0.612 -5.730 3.292 1.00 0.00 N ATOM 61 CA GLY A 4 -1.373 -6.631 4.153 1.00 0.00 C ATOM 62 C GLY A 4 -2.558 -7.246 3.408 1.00 0.00 C ATOM 63 O GLY A 4 -2.676 -8.466 3.337 1.00 0.00 O ATOM 0 H GLY A 4 0.234 -6.144 2.900 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.721 -7.424 4.520 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.733 -6.085 5.025 1.00 0.00 H new ATOM 67 N LEU A 5 -3.424 -6.407 2.833 1.00 0.00 N ATOM 68 CA LEU A 5 -4.588 -6.866 2.075 1.00 0.00 C ATOM 69 C LEU A 5 -4.120 -7.527 0.772 1.00 0.00 C ATOM 70 O LEU A 5 -4.786 -8.406 0.232 1.00 0.00 O ATOM 71 CB LEU A 5 -5.520 -5.682 1.768 1.00 0.00 C ATOM 72 CG LEU A 5 -5.960 -4.889 3.011 1.00 0.00 C ATOM 73 CD1 LEU A 5 -6.700 -3.623 2.570 1.00 0.00 C ATOM 74 CD2 LEU A 5 -6.866 -5.723 3.923 1.00 0.00 C ATOM 0 H LEU A 5 -3.337 -5.392 2.881 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.140 -7.595 2.668 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.015 -5.005 1.079 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.407 -6.055 1.256 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.067 -4.625 3.578 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.013 -3.060 3.449 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.037 -3.008 1.961 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.577 -3.899 1.985 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.156 -5.129 4.790 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.758 -6.023 3.374 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.329 -6.611 4.255 1.00 0.00 H new ATOM 86 N CYS A 6 -2.953 -7.101 0.285 1.00 0.00 N ATOM 87 CA CYS A 6 -2.257 -7.594 -0.887 1.00 0.00 C ATOM 88 C CYS A 6 -0.799 -7.190 -0.653 1.00 0.00 C ATOM 89 O CYS A 6 -0.408 -6.046 -0.864 1.00 0.00 O ATOM 90 CB CYS A 6 -2.899 -7.102 -2.198 1.00 0.00 C ATOM 91 SG CYS A 6 -2.533 -5.443 -2.829 1.00 0.00 S ATOM 0 H CYS A 6 -2.438 -6.346 0.739 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.322 -8.674 -1.016 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.624 -7.812 -2.978 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.980 -7.169 -2.073 1.00 0.00 H new ATOM 0 HG CYS A 6 -1.437 -5.004 -2.285 1.00 0.00 H new ATOM 96 N GLU A 7 0.010 -8.123 -0.143 1.00 0.00 N ATOM 97 CA GLU A 7 1.391 -7.880 0.253 1.00 0.00 C ATOM 98 C GLU A 7 2.368 -7.676 -0.906 1.00 0.00 C ATOM 99 O GLU A 7 3.334 -8.419 -1.058 1.00 0.00 O ATOM 100 CB GLU A 7 1.854 -8.989 1.211 1.00 0.00 C ATOM 101 CG GLU A 7 0.978 -9.032 2.470 1.00 0.00 C ATOM 102 CD GLU A 7 1.572 -9.944 3.538 1.00 0.00 C ATOM 103 OE1 GLU A 7 1.479 -11.177 3.349 1.00 0.00 O ATOM 104 OE2 GLU A 7 2.122 -9.386 4.513 1.00 0.00 O ATOM 0 H GLU A 7 -0.288 -9.087 0.007 1.00 0.00 H new ATOM 0 HA GLU A 7 1.401 -6.920 0.769 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.814 -9.953 0.703 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.893 -8.820 1.493 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.868 -8.025 2.872 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.020 -9.381 2.207 1.00 0.00 H new ATOM 111 N ARG A 8 2.130 -6.637 -1.700 1.00 0.00 N ATOM 112 CA ARG A 8 3.003 -6.229 -2.781 1.00 0.00 C ATOM 113 C ARG A 8 4.061 -5.344 -2.115 1.00 0.00 C ATOM 114 O ARG A 8 3.722 -4.489 -1.296 1.00 0.00 O ATOM 115 CB ARG A 8 2.202 -5.481 -3.853 1.00 0.00 C ATOM 116 CG ARG A 8 1.023 -6.314 -4.378 1.00 0.00 C ATOM 117 CD ARG A 8 0.175 -5.506 -5.368 1.00 0.00 C ATOM 118 NE ARG A 8 0.911 -5.200 -6.604 1.00 0.00 N ATOM 119 CZ ARG A 8 1.036 -6.028 -7.652 1.00 0.00 C ATOM 120 NH1 ARG A 8 0.529 -7.261 -7.611 1.00 0.00 N ATOM 121 NH2 ARG A 8 1.675 -5.618 -8.748 1.00 0.00 N ATOM 0 H ARG A 8 1.305 -6.046 -1.603 1.00 0.00 H new ATOM 0 HA ARG A 8 3.468 -7.069 -3.297 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.828 -4.545 -3.438 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.860 -5.222 -4.682 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.398 -7.214 -4.865 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.402 -6.639 -3.543 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.728 -6.066 -5.613 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.144 -4.576 -4.897 1.00 0.00 H new ATOM 0 HE ARG A 8 1.361 -4.287 -6.669 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.040 -7.584 -6.776 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.631 -7.881 -8.414 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.067 -4.677 -8.788 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.772 -6.245 -9.547 1.00 0.00 H new ATOM 135 N SER A 9 5.335 -5.562 -2.429 1.00 0.00 N ATOM 136 CA SER A 9 6.446 -4.841 -1.824 1.00 0.00 C ATOM 137 C SER A 9 6.573 -3.410 -2.356 1.00 0.00 C ATOM 138 O SER A 9 7.280 -3.170 -3.333 1.00 0.00 O ATOM 139 CB SER A 9 7.728 -5.643 -2.075 1.00 0.00 C ATOM 140 OG SER A 9 7.492 -7.014 -1.812 1.00 0.00 O ATOM 0 H SER A 9 5.626 -6.254 -3.120 1.00 0.00 H new ATOM 0 HA SER A 9 6.265 -4.744 -0.753 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.055 -5.512 -3.107 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.531 -5.273 -1.437 1.00 0.00 H new ATOM 0 HG SER A 9 8.313 -7.524 -1.975 1.00 0.00 H new ATOM 146 N PHE A 10 5.909 -2.452 -1.708 1.00 0.00 N ATOM 147 CA PHE A 10 5.981 -1.050 -2.093 1.00 0.00 C ATOM 148 C PHE A 10 7.290 -0.471 -1.563 1.00 0.00 C ATOM 149 O PHE A 10 7.561 -0.545 -0.368 1.00 0.00 O ATOM 150 CB PHE A 10 4.771 -0.285 -1.551 1.00 0.00 C ATOM 151 CG PHE A 10 3.489 -0.644 -2.274 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.251 -0.113 -3.555 1.00 0.00 C ATOM 153 CD2 PHE A 10 2.630 -1.633 -1.763 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.216 -0.628 -4.350 1.00 0.00 C ATOM 155 CE2 PHE A 10 1.557 -2.105 -2.533 1.00 0.00 C ATOM 156 CZ PHE A 10 1.396 -1.657 -3.854 1.00 0.00 C ATOM 0 H PHE A 10 5.308 -2.630 -0.903 1.00 0.00 H new ATOM 0 HA PHE A 10 5.961 -0.956 -3.179 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.657 -0.497 -0.488 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.950 0.786 -1.645 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.866 0.693 -3.927 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.797 -2.031 -0.773 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.049 -0.235 -5.342 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.857 -2.811 -2.111 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.644 -2.102 -4.488 1.00 0.00 H new ATOM 166 N VAL A 11 8.101 0.098 -2.457 1.00 0.00 N ATOM 167 CA VAL A 11 9.410 0.661 -2.143 1.00 0.00 C ATOM 168 C VAL A 11 9.405 1.612 -0.941 1.00 0.00 C ATOM 169 O VAL A 11 10.366 1.621 -0.174 1.00 0.00 O ATOM 170 CB VAL A 11 10.034 1.308 -3.395 1.00 0.00 C ATOM 171 CG1 VAL A 11 10.148 0.286 -4.532 1.00 0.00 C ATOM 172 CG2 VAL A 11 9.259 2.534 -3.893 1.00 0.00 C ATOM 0 H VAL A 11 7.857 0.181 -3.444 1.00 0.00 H new ATOM 0 HA VAL A 11 10.041 -0.172 -1.833 1.00 0.00 H new ATOM 0 HB VAL A 11 11.025 1.648 -3.094 1.00 0.00 H new ATOM 0 HG11 VAL A 11 10.591 0.763 -5.407 1.00 0.00 H new ATOM 0 HG12 VAL A 11 10.778 -0.544 -4.213 1.00 0.00 H new ATOM 0 HG13 VAL A 11 9.156 -0.088 -4.786 1.00 0.00 H new ATOM 0 HG21 VAL A 11 9.751 2.941 -4.776 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.240 2.242 -4.148 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.234 3.292 -3.110 1.00 0.00 H new ATOM 182 N GLU A 12 8.346 2.410 -0.768 1.00 0.00 N ATOM 183 CA GLU A 12 8.250 3.353 0.337 1.00 0.00 C ATOM 184 C GLU A 12 6.810 3.506 0.828 1.00 0.00 C ATOM 185 O GLU A 12 5.853 3.215 0.106 1.00 0.00 O ATOM 186 CB GLU A 12 8.886 4.695 -0.064 1.00 0.00 C ATOM 187 CG GLU A 12 8.116 5.423 -1.175 1.00 0.00 C ATOM 188 CD GLU A 12 8.889 6.634 -1.689 1.00 0.00 C ATOM 189 OE1 GLU A 12 9.820 6.414 -2.492 1.00 0.00 O ATOM 190 OE2 GLU A 12 8.529 7.756 -1.264 1.00 0.00 O ATOM 0 H GLU A 12 7.538 2.416 -1.390 1.00 0.00 H new ATOM 0 HA GLU A 12 8.811 2.959 1.185 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.941 5.340 0.813 1.00 0.00 H new ATOM 0 HB3 GLU A 12 9.909 4.520 -0.395 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.926 4.735 -1.999 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.145 5.743 -0.797 1.00 0.00 H new ATOM 197 N LYS A 13 6.671 3.980 2.070 1.00 0.00 N ATOM 198 CA LYS A 13 5.385 4.206 2.716 1.00 0.00 C ATOM 199 C LYS A 13 4.488 5.123 1.880 1.00 0.00 C ATOM 200 O LYS A 13 3.269 4.970 1.874 1.00 0.00 O ATOM 201 CB LYS A 13 5.592 4.719 4.146 1.00 0.00 C ATOM 202 CG LYS A 13 6.239 6.108 4.234 1.00 0.00 C ATOM 203 CD LYS A 13 6.815 6.401 5.630 1.00 0.00 C ATOM 204 CE LYS A 13 5.787 6.327 6.767 1.00 0.00 C ATOM 205 NZ LYS A 13 5.593 4.949 7.259 1.00 0.00 N ATOM 0 H LYS A 13 7.467 4.220 2.661 1.00 0.00 H new ATOM 0 HA LYS A 13 4.857 3.255 2.785 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.627 4.749 4.652 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.214 4.007 4.688 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.035 6.182 3.493 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.498 6.867 3.983 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.617 5.692 5.835 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.262 7.395 5.624 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.114 6.962 7.591 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.833 6.723 6.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.454 4.965 8.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.757 4.532 6.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.432 4.378 7.032 1.00 0.00 H new ATOM 219 N SER A 14 5.076 6.081 1.165 1.00 0.00 N ATOM 220 CA SER A 14 4.353 6.986 0.291 1.00 0.00 C ATOM 221 C SER A 14 3.651 6.182 -0.808 1.00 0.00 C ATOM 222 O SER A 14 2.465 6.365 -1.067 1.00 0.00 O ATOM 223 CB SER A 14 5.356 7.995 -0.290 1.00 0.00 C ATOM 224 OG SER A 14 6.518 8.046 0.525 1.00 0.00 O ATOM 0 H SER A 14 6.082 6.248 1.181 1.00 0.00 H new ATOM 0 HA SER A 14 3.584 7.532 0.838 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.626 7.708 -1.306 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.899 8.983 -0.349 1.00 0.00 H new ATOM 0 HG SER A 14 7.315 8.075 -0.044 1.00 0.00 H new ATOM 230 N ALA A 15 4.389 5.270 -1.449 1.00 0.00 N ATOM 231 CA ALA A 15 3.848 4.431 -2.506 1.00 0.00 C ATOM 232 C ALA A 15 2.781 3.515 -1.913 1.00 0.00 C ATOM 233 O ALA A 15 1.732 3.316 -2.517 1.00 0.00 O ATOM 234 CB ALA A 15 4.963 3.631 -3.186 1.00 0.00 C ATOM 0 H ALA A 15 5.374 5.098 -1.246 1.00 0.00 H new ATOM 0 HA ALA A 15 3.390 5.055 -3.274 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.537 3.010 -3.974 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.691 4.317 -3.619 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.456 2.996 -2.450 1.00 0.00 H new ATOM 240 N LEU A 16 3.043 2.967 -0.723 1.00 0.00 N ATOM 241 CA LEU A 16 2.126 2.101 -0.030 1.00 0.00 C ATOM 242 C LEU A 16 0.801 2.831 0.202 1.00 0.00 C ATOM 243 O LEU A 16 -0.252 2.389 -0.253 1.00 0.00 O ATOM 244 CB LEU A 16 2.832 1.705 1.273 1.00 0.00 C ATOM 245 CG LEU A 16 2.192 0.591 2.085 1.00 0.00 C ATOM 246 CD1 LEU A 16 0.759 0.888 2.491 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.170 -0.708 1.305 1.00 0.00 C ATOM 0 H LEU A 16 3.916 3.124 -0.219 1.00 0.00 H new ATOM 0 HA LEU A 16 1.873 1.205 -0.597 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.852 1.406 1.030 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.901 2.590 1.905 1.00 0.00 H new ATOM 0 HG LEU A 16 2.807 0.509 2.981 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.363 0.052 3.068 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.733 1.792 3.099 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.151 1.033 1.598 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.707 -1.488 1.910 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.597 -0.572 0.388 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.190 -1.000 1.056 1.00 0.00 H new ATOM 259 N SER A 17 0.838 3.958 0.913 1.00 0.00 N ATOM 260 CA SER A 17 -0.364 4.718 1.212 1.00 0.00 C ATOM 261 C SER A 17 -1.052 5.134 -0.083 1.00 0.00 C ATOM 262 O SER A 17 -2.272 5.024 -0.187 1.00 0.00 O ATOM 263 CB SER A 17 -0.039 5.908 2.122 1.00 0.00 C ATOM 264 OG SER A 17 1.060 6.649 1.630 1.00 0.00 O ATOM 0 H SER A 17 1.695 4.362 1.292 1.00 0.00 H new ATOM 0 HA SER A 17 -1.065 4.091 1.763 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.911 6.557 2.200 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.183 5.549 3.127 1.00 0.00 H new ATOM 0 HG SER A 17 1.892 6.167 1.822 1.00 0.00 H new ATOM 270 N ARG A 18 -0.280 5.586 -1.078 1.00 0.00 N ATOM 271 CA ARG A 18 -0.843 5.938 -2.370 1.00 0.00 C ATOM 272 C ARG A 18 -1.594 4.732 -2.946 1.00 0.00 C ATOM 273 O ARG A 18 -2.697 4.893 -3.472 1.00 0.00 O ATOM 274 CB ARG A 18 0.248 6.456 -3.317 1.00 0.00 C ATOM 275 CG ARG A 18 -0.279 6.795 -4.719 1.00 0.00 C ATOM 276 CD ARG A 18 -1.346 7.897 -4.702 1.00 0.00 C ATOM 277 NE ARG A 18 -1.955 8.067 -6.026 1.00 0.00 N ATOM 278 CZ ARG A 18 -2.955 7.318 -6.513 1.00 0.00 C ATOM 279 NH1 ARG A 18 -3.437 6.270 -5.837 1.00 0.00 N ATOM 280 NH2 ARG A 18 -3.480 7.623 -7.700 1.00 0.00 N ATOM 0 H ARG A 18 0.729 5.713 -1.006 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.559 6.751 -2.248 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.705 7.345 -2.883 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.033 5.704 -3.403 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.553 7.111 -5.348 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.698 5.896 -5.172 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.118 7.648 -3.973 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.896 8.837 -4.382 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.590 8.811 -6.621 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.043 6.024 -4.929 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.198 5.716 -6.230 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.121 8.419 -8.227 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.241 7.061 -8.081 1.00 0.00 H new ATOM 294 N HIS A 19 -1.021 3.526 -2.835 1.00 0.00 N ATOM 295 CA HIS A 19 -1.665 2.314 -3.307 1.00 0.00 C ATOM 296 C HIS A 19 -2.951 2.115 -2.510 1.00 0.00 C ATOM 297 O HIS A 19 -3.966 1.811 -3.120 1.00 0.00 O ATOM 298 CB HIS A 19 -0.675 1.140 -3.251 1.00 0.00 C ATOM 299 CG HIS A 19 -1.330 -0.211 -3.296 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.877 -0.823 -4.399 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.556 -1.016 -2.215 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.443 -1.966 -3.975 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.325 -2.097 -2.647 1.00 0.00 N ATOM 0 H HIS A 19 -0.103 3.374 -2.417 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.956 2.384 -4.355 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.020 1.224 -4.086 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.086 1.217 -2.337 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.203 -0.846 -1.208 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.929 -2.684 -4.620 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -2.719 -2.839 -2.068 1.00 0.00 H new ATOM 311 N GLN A 20 -2.970 2.309 -1.183 1.00 0.00 N ATOM 312 CA GLN A 20 -4.198 2.150 -0.404 1.00 0.00 C ATOM 313 C GLN A 20 -5.320 3.124 -0.746 1.00 0.00 C ATOM 314 O GLN A 20 -6.370 3.072 -0.104 1.00 0.00 O ATOM 315 CB GLN A 20 -3.923 2.207 1.106 1.00 0.00 C ATOM 316 CG GLN A 20 -2.892 1.200 1.604 1.00 0.00 C ATOM 317 CD GLN A 20 -3.359 -0.234 1.454 1.00 0.00 C ATOM 318 OE1 GLN A 20 -3.745 -0.892 2.413 1.00 0.00 O ATOM 319 NE2 GLN A 20 -3.321 -0.708 0.223 1.00 0.00 N ATOM 0 H GLN A 20 -2.153 2.574 -0.634 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.554 1.160 -0.689 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.584 3.211 1.362 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.859 2.041 1.639 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.962 1.335 1.052 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.672 1.399 2.653 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.991 -0.118 -0.541 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.622 -1.664 0.035 1.00 0.00 H new ATOM 328 N ARG A 21 -5.163 3.978 -1.764 1.00 0.00 N ATOM 329 CA ARG A 21 -6.340 4.688 -2.250 1.00 0.00 C ATOM 330 C ARG A 21 -7.304 3.578 -2.729 1.00 0.00 C ATOM 331 O ARG A 21 -8.524 3.720 -2.661 1.00 0.00 O ATOM 332 CB ARG A 21 -5.971 5.665 -3.375 1.00 0.00 C ATOM 333 CG ARG A 21 -7.205 6.299 -4.036 1.00 0.00 C ATOM 334 CD ARG A 21 -8.112 7.035 -3.038 1.00 0.00 C ATOM 335 NE ARG A 21 -9.348 7.503 -3.679 1.00 0.00 N ATOM 336 CZ ARG A 21 -10.467 6.776 -3.824 1.00 0.00 C ATOM 337 NH1 ARG A 21 -10.512 5.486 -3.481 1.00 0.00 N ATOM 338 NH2 ARG A 21 -11.561 7.354 -4.320 1.00 0.00 N ATOM 0 H ARG A 21 -4.285 4.184 -2.241 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.801 5.306 -1.479 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.334 6.453 -2.973 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.388 5.139 -4.131 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.878 6.999 -4.805 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.782 5.521 -4.537 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -8.359 6.370 -2.210 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -7.576 7.885 -2.615 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.357 8.456 -4.043 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -9.683 5.031 -3.099 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -11.375 4.956 -3.601 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -11.542 8.339 -4.585 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -12.417 6.811 -4.435 1.00 0.00 H new ATOM 352 N VAL A 22 -6.717 2.462 -3.183 1.00 0.00 N ATOM 353 CA VAL A 22 -7.326 1.220 -3.602 1.00 0.00 C ATOM 354 C VAL A 22 -7.739 0.453 -2.339 1.00 0.00 C ATOM 355 O VAL A 22 -7.068 0.561 -1.316 1.00 0.00 O ATOM 356 CB VAL A 22 -6.249 0.471 -4.405 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.519 -0.650 -3.660 1.00 0.00 C ATOM 358 CG2 VAL A 22 -6.841 -0.178 -5.621 1.00 0.00 C ATOM 0 H VAL A 22 -5.702 2.416 -3.269 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.215 1.353 -4.218 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.531 1.258 -4.635 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.784 -1.108 -4.322 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.014 -0.238 -2.786 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.239 -1.404 -3.341 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.059 -0.701 -6.171 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.608 -0.890 -5.316 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.286 0.585 -6.260 1.00 0.00 H new ATOM 368 N HIS A 23 -8.835 -0.312 -2.388 1.00 0.00 N ATOM 369 CA HIS A 23 -9.419 -1.053 -1.262 1.00 0.00 C ATOM 370 C HIS A 23 -10.092 -0.051 -0.317 1.00 0.00 C ATOM 371 O HIS A 23 -11.295 -0.107 -0.079 1.00 0.00 O ATOM 372 CB HIS A 23 -8.435 -1.926 -0.448 1.00 0.00 C ATOM 373 CG HIS A 23 -7.285 -2.592 -1.161 1.00 0.00 C ATOM 374 ND1 HIS A 23 -7.325 -3.775 -1.862 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.968 -2.287 -0.939 1.00 0.00 C ATOM 376 CE1 HIS A 23 -6.055 -4.158 -2.082 1.00 0.00 C ATOM 377 NE2 HIS A 23 -5.186 -3.288 -1.540 1.00 0.00 N ATOM 0 H HIS A 23 -9.363 -0.438 -3.251 1.00 0.00 H new ATOM 0 HA HIS A 23 -10.123 -1.756 -1.707 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -8.015 -1.301 0.340 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -9.016 -2.708 0.041 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -8.165 -4.271 -2.160 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.597 -1.429 -0.398 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.771 -5.048 -2.623 1.00 0.00 H new ATOM 385 N LYS A 24 -9.278 0.861 0.217 1.00 0.00 N ATOM 386 CA LYS A 24 -9.613 1.930 1.131 1.00 0.00 C ATOM 387 C LYS A 24 -10.257 1.375 2.409 1.00 0.00 C ATOM 388 O LYS A 24 -11.176 1.964 2.970 1.00 0.00 O ATOM 389 CB LYS A 24 -10.447 2.993 0.390 1.00 0.00 C ATOM 390 CG LYS A 24 -10.115 4.439 0.787 1.00 0.00 C ATOM 391 CD LYS A 24 -10.537 4.773 2.222 1.00 0.00 C ATOM 392 CE LYS A 24 -10.382 6.271 2.501 1.00 0.00 C ATOM 393 NZ LYS A 24 -10.792 6.600 3.877 1.00 0.00 N ATOM 0 H LYS A 24 -8.282 0.862 -0.005 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.713 2.438 1.477 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -10.293 2.878 -0.683 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -11.504 2.809 0.582 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.043 4.603 0.681 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.611 5.123 0.099 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -11.573 4.475 2.380 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.931 4.203 2.926 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.344 6.567 2.347 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.984 6.840 1.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.677 7.621 4.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.789 6.338 4.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.200 6.074 4.551 1.00 0.00 H new