USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 212 hydrogens (5 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 19 HIS HE2 : A 19 HIS NE2 : A 27 ZNZN :(H bumps) USER MOD NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 27 ZNZN :(H bumps) USER MOD Set 1.1: A 2 LYS NZ :NH3+ -122:sc= 0.172 (180deg=0) USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -147:sc= 1.16 USER MOD Single : A 17 SER OG : rot 77:sc= 1.14 USER MOD Single : A 20 GLN : amide:sc= 0.845 K(o=0.85,f=-0.091) USER MOD Single : A 24 LYS NZ :NH3+ 173:sc= 0.987 (180deg=0.95) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 8.722 -3.457 1.292 1.00 0.00 C HETATM 2 O ACE A 0 8.605 -4.404 2.067 1.00 0.00 O HETATM 3 CH3 ACE A 0 9.814 -3.449 0.230 1.00 0.00 C HETATM 0 H1 ACE A 0 9.359 -3.387 -0.759 1.00 0.00 H new HETATM 0 H2 ACE A 0 10.465 -2.589 0.384 1.00 0.00 H new HETATM 0 H3 ACE A 0 10.400 -4.365 0.304 1.00 0.00 H new ATOM 7 N TYR A 1 7.910 -2.401 1.328 1.00 0.00 N ATOM 8 CA TYR A 1 6.818 -2.279 2.279 1.00 0.00 C ATOM 9 C TYR A 1 5.654 -3.136 1.793 1.00 0.00 C ATOM 10 O TYR A 1 5.114 -2.877 0.722 1.00 0.00 O ATOM 11 CB TYR A 1 6.395 -0.814 2.397 1.00 0.00 C ATOM 12 CG TYR A 1 7.349 0.050 3.190 1.00 0.00 C ATOM 13 CD1 TYR A 1 8.444 0.672 2.562 1.00 0.00 C ATOM 14 CD2 TYR A 1 7.130 0.236 4.566 1.00 0.00 C ATOM 15 CE1 TYR A 1 9.281 1.525 3.301 1.00 0.00 C ATOM 16 CE2 TYR A 1 7.944 1.120 5.295 1.00 0.00 C ATOM 17 CZ TYR A 1 9.020 1.764 4.661 1.00 0.00 C ATOM 18 OH TYR A 1 9.796 2.647 5.349 1.00 0.00 O ATOM 0 H TYR A 1 7.996 -1.606 0.694 1.00 0.00 H new ATOM 0 HA TYR A 1 7.135 -2.622 3.264 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.293 -0.396 1.395 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.411 -0.769 2.863 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.640 0.494 1.515 1.00 0.00 H new ATOM 0 HD2 TYR A 1 6.336 -0.301 5.063 1.00 0.00 H new ATOM 0 HE1 TYR A 1 10.126 1.998 2.823 1.00 0.00 H new ATOM 0 HE2 TYR A 1 7.743 1.304 6.340 1.00 0.00 H new ATOM 0 HH TYR A 1 9.486 2.701 6.277 1.00 0.00 H new ATOM 28 N LYS A 2 5.261 -4.150 2.565 1.00 0.00 N ATOM 29 CA LYS A 2 4.169 -5.043 2.195 1.00 0.00 C ATOM 30 C LYS A 2 2.830 -4.430 2.612 1.00 0.00 C ATOM 31 O LYS A 2 2.610 -4.175 3.795 1.00 0.00 O ATOM 32 CB LYS A 2 4.353 -6.420 2.854 1.00 0.00 C ATOM 33 CG LYS A 2 5.256 -7.373 2.056 1.00 0.00 C ATOM 34 CD LYS A 2 6.684 -6.847 1.879 1.00 0.00 C ATOM 35 CE LYS A 2 7.581 -7.922 1.258 1.00 0.00 C ATOM 36 NZ LYS A 2 8.947 -7.413 1.048 1.00 0.00 N ATOM 0 H LYS A 2 5.692 -4.373 3.462 1.00 0.00 H new ATOM 0 HA LYS A 2 4.176 -5.176 1.113 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.775 -6.283 3.849 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.375 -6.884 2.984 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.292 -8.338 2.562 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.815 -7.544 1.074 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.675 -5.961 1.243 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.087 -6.542 2.845 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.611 -8.796 1.909 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.160 -8.247 0.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.196 -7.492 0.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.994 -6.416 1.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.617 -7.971 1.615 1.00 0.00 H new ATOM 50 N CYS A 3 1.926 -4.200 1.656 1.00 0.00 N ATOM 51 CA CYS A 3 0.593 -3.683 1.948 1.00 0.00 C ATOM 52 C CYS A 3 -0.175 -4.726 2.758 1.00 0.00 C ATOM 53 O CYS A 3 -0.484 -5.785 2.231 1.00 0.00 O ATOM 54 CB CYS A 3 -0.144 -3.412 0.638 1.00 0.00 C ATOM 55 SG CYS A 3 -1.938 -3.280 0.796 1.00 0.00 S ATOM 0 H CYS A 3 2.099 -4.367 0.665 1.00 0.00 H new ATOM 0 HA CYS A 3 0.670 -2.756 2.517 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.238 -2.487 0.206 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.087 -4.212 -0.066 1.00 0.00 H new ATOM 60 N GLY A 4 -0.496 -4.452 4.023 1.00 0.00 N ATOM 61 CA GLY A 4 -1.223 -5.387 4.879 1.00 0.00 C ATOM 62 C GLY A 4 -2.425 -6.056 4.197 1.00 0.00 C ATOM 63 O GLY A 4 -2.726 -7.214 4.471 1.00 0.00 O ATOM 0 H GLY A 4 -0.258 -3.573 4.483 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.535 -6.161 5.220 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.571 -4.856 5.765 1.00 0.00 H new ATOM 67 N LEU A 5 -3.114 -5.327 3.314 1.00 0.00 N ATOM 68 CA LEU A 5 -4.295 -5.808 2.612 1.00 0.00 C ATOM 69 C LEU A 5 -3.995 -6.669 1.374 1.00 0.00 C ATOM 70 O LEU A 5 -4.899 -7.378 0.938 1.00 0.00 O ATOM 71 CB LEU A 5 -5.198 -4.617 2.249 1.00 0.00 C ATOM 72 CG LEU A 5 -5.566 -3.722 3.447 1.00 0.00 C ATOM 73 CD1 LEU A 5 -6.458 -2.569 2.972 1.00 0.00 C ATOM 74 CD2 LEU A 5 -6.299 -4.499 4.548 1.00 0.00 C ATOM 0 H LEU A 5 -2.858 -4.371 3.067 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.811 -6.478 3.300 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.696 -4.010 1.496 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.115 -4.994 1.795 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.635 -3.341 3.867 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.718 -1.936 3.821 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.923 -1.978 2.229 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.368 -2.972 2.528 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.538 -3.826 5.371 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.220 -4.920 4.145 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.661 -5.305 4.911 1.00 0.00 H new ATOM 86 N CYS A 6 -2.789 -6.638 0.783 1.00 0.00 N ATOM 87 CA CYS A 6 -2.520 -7.447 -0.421 1.00 0.00 C ATOM 88 C CYS A 6 -1.033 -7.715 -0.703 1.00 0.00 C ATOM 89 O CYS A 6 -0.666 -8.074 -1.819 1.00 0.00 O ATOM 90 CB CYS A 6 -3.186 -6.817 -1.651 1.00 0.00 C ATOM 91 SG CYS A 6 -2.313 -5.399 -2.351 1.00 0.00 S ATOM 0 H CYS A 6 -2.001 -6.077 1.108 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.957 -8.423 -0.211 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.285 -7.580 -2.423 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.195 -6.506 -1.380 1.00 0.00 H new ATOM 96 N GLU A 7 -0.191 -7.545 0.311 1.00 0.00 N ATOM 97 CA GLU A 7 1.254 -7.718 0.379 1.00 0.00 C ATOM 98 C GLU A 7 2.081 -7.397 -0.866 1.00 0.00 C ATOM 99 O GLU A 7 3.118 -8.019 -1.089 1.00 0.00 O ATOM 100 CB GLU A 7 1.590 -9.083 0.992 1.00 0.00 C ATOM 101 CG GLU A 7 0.880 -9.281 2.341 1.00 0.00 C ATOM 102 CD GLU A 7 1.399 -10.523 3.059 1.00 0.00 C ATOM 103 OE1 GLU A 7 2.484 -10.408 3.669 1.00 0.00 O ATOM 104 OE2 GLU A 7 0.713 -11.564 2.971 1.00 0.00 O ATOM 0 H GLU A 7 -0.553 -7.245 1.216 1.00 0.00 H new ATOM 0 HA GLU A 7 1.585 -6.916 1.038 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.295 -9.875 0.304 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.668 -9.166 1.131 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.034 -8.403 2.969 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.194 -9.373 2.180 1.00 0.00 H new ATOM 111 N ARG A 8 1.675 -6.401 -1.651 1.00 0.00 N ATOM 112 CA ARG A 8 2.482 -5.950 -2.770 1.00 0.00 C ATOM 113 C ARG A 8 3.619 -5.145 -2.127 1.00 0.00 C ATOM 114 O ARG A 8 3.376 -4.382 -1.192 1.00 0.00 O ATOM 115 CB ARG A 8 1.635 -5.126 -3.746 1.00 0.00 C ATOM 116 CG ARG A 8 0.638 -6.009 -4.504 1.00 0.00 C ATOM 117 CD ARG A 8 -0.325 -5.146 -5.327 1.00 0.00 C ATOM 118 NE ARG A 8 -1.405 -5.965 -5.893 1.00 0.00 N ATOM 119 CZ ARG A 8 -2.468 -5.479 -6.547 1.00 0.00 C ATOM 120 NH1 ARG A 8 -2.579 -4.170 -6.779 1.00 0.00 N ATOM 121 NH2 ARG A 8 -3.423 -6.308 -6.972 1.00 0.00 N ATOM 0 H ARG A 8 0.797 -5.897 -1.530 1.00 0.00 H new ATOM 0 HA ARG A 8 2.881 -6.767 -3.371 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.096 -4.353 -3.199 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.287 -4.618 -4.457 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.175 -6.693 -5.161 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.075 -6.621 -3.799 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.748 -4.363 -4.697 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.220 -4.649 -6.130 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.341 -6.977 -5.780 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.851 -3.532 -6.458 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.392 -3.808 -7.278 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.343 -7.310 -6.799 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.233 -5.940 -7.470 1.00 0.00 H new ATOM 135 N SER A 9 4.846 -5.351 -2.604 1.00 0.00 N ATOM 136 CA SER A 9 6.062 -4.724 -2.097 1.00 0.00 C ATOM 137 C SER A 9 6.268 -3.313 -2.654 1.00 0.00 C ATOM 138 O SER A 9 6.769 -3.159 -3.766 1.00 0.00 O ATOM 139 CB SER A 9 7.256 -5.615 -2.459 1.00 0.00 C ATOM 140 OG SER A 9 7.010 -6.944 -2.037 1.00 0.00 O ATOM 0 H SER A 9 5.025 -5.984 -3.384 1.00 0.00 H new ATOM 0 HA SER A 9 5.971 -4.622 -1.016 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.426 -5.591 -3.535 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.161 -5.235 -1.985 1.00 0.00 H new ATOM 0 HG SER A 9 7.775 -7.509 -2.272 1.00 0.00 H new ATOM 146 N PHE A 10 5.902 -2.284 -1.890 1.00 0.00 N ATOM 147 CA PHE A 10 6.063 -0.892 -2.290 1.00 0.00 C ATOM 148 C PHE A 10 7.450 -0.367 -1.946 1.00 0.00 C ATOM 149 O PHE A 10 8.002 -0.668 -0.888 1.00 0.00 O ATOM 150 CB PHE A 10 4.998 -0.018 -1.627 1.00 0.00 C ATOM 151 CG PHE A 10 3.619 -0.329 -2.150 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.232 0.201 -3.392 1.00 0.00 C ATOM 153 CD2 PHE A 10 2.880 -1.379 -1.583 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.199 -0.408 -4.120 1.00 0.00 C ATOM 155 CE2 PHE A 10 1.806 -1.944 -2.275 1.00 0.00 C ATOM 156 CZ PHE A 10 1.530 -1.526 -3.589 1.00 0.00 C ATOM 0 H PHE A 10 5.482 -2.398 -0.968 1.00 0.00 H new ATOM 0 HA PHE A 10 5.942 -0.847 -3.372 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.021 -0.171 -0.548 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.227 1.033 -1.805 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.729 1.076 -3.786 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.144 -1.753 -0.605 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.917 -0.019 -5.087 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.192 -2.697 -1.804 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.808 -2.061 -4.188 1.00 0.00 H new ATOM 166 N VAL A 11 7.993 0.439 -2.857 1.00 0.00 N ATOM 167 CA VAL A 11 9.274 1.085 -2.782 1.00 0.00 C ATOM 168 C VAL A 11 9.459 1.904 -1.494 1.00 0.00 C ATOM 169 O VAL A 11 10.540 1.871 -0.910 1.00 0.00 O ATOM 170 CB VAL A 11 9.414 1.882 -4.093 1.00 0.00 C ATOM 171 CG1 VAL A 11 8.279 2.882 -4.380 1.00 0.00 C ATOM 172 CG2 VAL A 11 10.762 2.575 -4.135 1.00 0.00 C ATOM 0 H VAL A 11 7.503 0.665 -3.723 1.00 0.00 H new ATOM 0 HA VAL A 11 10.089 0.366 -2.704 1.00 0.00 H new ATOM 0 HB VAL A 11 9.338 1.144 -4.891 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.472 3.391 -5.324 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.331 2.348 -4.443 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.229 3.616 -3.576 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.854 3.136 -5.065 1.00 0.00 H new ATOM 0 HG22 VAL A 11 10.847 3.257 -3.289 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.556 1.830 -4.081 1.00 0.00 H new ATOM 182 N GLU A 12 8.431 2.632 -1.039 1.00 0.00 N ATOM 183 CA GLU A 12 8.511 3.437 0.173 1.00 0.00 C ATOM 184 C GLU A 12 7.134 3.613 0.822 1.00 0.00 C ATOM 185 O GLU A 12 6.096 3.373 0.200 1.00 0.00 O ATOM 186 CB GLU A 12 9.252 4.766 -0.077 1.00 0.00 C ATOM 187 CG GLU A 12 8.951 5.417 -1.435 1.00 0.00 C ATOM 188 CD GLU A 12 9.625 6.781 -1.572 1.00 0.00 C ATOM 189 OE1 GLU A 12 9.100 7.743 -0.969 1.00 0.00 O ATOM 190 OE2 GLU A 12 10.655 6.838 -2.277 1.00 0.00 O ATOM 0 H GLU A 12 7.524 2.675 -1.504 1.00 0.00 H new ATOM 0 HA GLU A 12 9.115 2.895 0.901 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.990 5.468 0.714 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.325 4.589 -0.003 1.00 0.00 H new ATOM 0 HG2 GLU A 12 9.292 4.761 -2.236 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.873 5.531 -1.553 1.00 0.00 H new ATOM 197 N LYS A 13 7.144 4.026 2.096 1.00 0.00 N ATOM 198 CA LYS A 13 5.960 4.240 2.921 1.00 0.00 C ATOM 199 C LYS A 13 4.927 5.168 2.266 1.00 0.00 C ATOM 200 O LYS A 13 3.724 5.005 2.460 1.00 0.00 O ATOM 201 CB LYS A 13 6.380 4.730 4.316 1.00 0.00 C ATOM 202 CG LYS A 13 7.012 6.131 4.317 1.00 0.00 C ATOM 203 CD LYS A 13 7.453 6.504 5.737 1.00 0.00 C ATOM 204 CE LYS A 13 8.025 7.926 5.771 1.00 0.00 C ATOM 205 NZ LYS A 13 8.424 8.307 7.136 1.00 0.00 N ATOM 0 H LYS A 13 8.012 4.226 2.594 1.00 0.00 H new ATOM 0 HA LYS A 13 5.451 3.282 3.025 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.506 4.735 4.967 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.090 4.021 4.741 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.869 6.153 3.643 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.295 6.863 3.946 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.605 6.432 6.417 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.204 5.796 6.088 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.886 7.990 5.106 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.281 8.629 5.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.807 9.274 7.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.596 8.268 7.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.151 7.649 7.482 1.00 0.00 H new ATOM 219 N SER A 14 5.387 6.140 1.479 1.00 0.00 N ATOM 220 CA SER A 14 4.536 7.077 0.768 1.00 0.00 C ATOM 221 C SER A 14 3.698 6.280 -0.229 1.00 0.00 C ATOM 222 O SER A 14 2.469 6.291 -0.173 1.00 0.00 O ATOM 223 CB SER A 14 5.456 8.076 0.062 1.00 0.00 C ATOM 224 OG SER A 14 6.522 7.333 -0.499 1.00 0.00 O ATOM 0 H SER A 14 6.382 6.296 1.319 1.00 0.00 H new ATOM 0 HA SER A 14 3.861 7.621 1.428 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.914 8.618 -0.713 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.832 8.818 0.766 1.00 0.00 H new ATOM 0 HG SER A 14 7.340 7.873 -0.485 1.00 0.00 H new ATOM 230 N ALA A 15 4.388 5.573 -1.129 1.00 0.00 N ATOM 231 CA ALA A 15 3.769 4.716 -2.127 1.00 0.00 C ATOM 232 C ALA A 15 2.836 3.718 -1.446 1.00 0.00 C ATOM 233 O ALA A 15 1.737 3.488 -1.935 1.00 0.00 O ATOM 234 CB ALA A 15 4.821 3.988 -2.970 1.00 0.00 C ATOM 0 H ALA A 15 5.407 5.585 -1.180 1.00 0.00 H new ATOM 0 HA ALA A 15 3.187 5.342 -2.803 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.324 3.356 -3.706 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.446 4.719 -3.483 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.443 3.370 -2.322 1.00 0.00 H new ATOM 240 N LEU A 16 3.256 3.132 -0.320 1.00 0.00 N ATOM 241 CA LEU A 16 2.458 2.193 0.428 1.00 0.00 C ATOM 242 C LEU A 16 1.133 2.847 0.833 1.00 0.00 C ATOM 243 O LEU A 16 0.055 2.337 0.519 1.00 0.00 O ATOM 244 CB LEU A 16 3.313 1.783 1.634 1.00 0.00 C ATOM 245 CG LEU A 16 2.827 0.584 2.433 1.00 0.00 C ATOM 246 CD1 LEU A 16 1.443 0.775 3.018 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.775 -0.653 1.558 1.00 0.00 C ATOM 0 H LEU A 16 4.173 3.308 0.091 1.00 0.00 H new ATOM 0 HA LEU A 16 2.190 1.309 -0.151 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.322 1.571 1.281 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.384 2.637 2.308 1.00 0.00 H new ATOM 0 HG LEU A 16 3.542 0.472 3.248 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.157 -0.117 3.575 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.446 1.635 3.687 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.728 0.944 2.213 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.425 -1.501 2.147 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.091 -0.482 0.726 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.771 -0.867 1.171 1.00 0.00 H new ATOM 259 N SER A 17 1.219 3.982 1.532 1.00 0.00 N ATOM 260 CA SER A 17 0.053 4.719 1.995 1.00 0.00 C ATOM 261 C SER A 17 -0.864 5.037 0.814 1.00 0.00 C ATOM 262 O SER A 17 -2.061 4.766 0.857 1.00 0.00 O ATOM 263 CB SER A 17 0.493 5.995 2.721 1.00 0.00 C ATOM 264 OG SER A 17 1.381 5.680 3.776 1.00 0.00 O ATOM 0 H SER A 17 2.107 4.413 1.791 1.00 0.00 H new ATOM 0 HA SER A 17 -0.507 4.107 2.702 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.979 6.672 2.018 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.379 6.516 3.115 1.00 0.00 H new ATOM 0 HG SER A 17 2.269 5.485 3.409 1.00 0.00 H new ATOM 270 N ARG A 18 -0.292 5.601 -0.249 1.00 0.00 N ATOM 271 CA ARG A 18 -1.044 5.942 -1.444 1.00 0.00 C ATOM 272 C ARG A 18 -1.716 4.704 -2.039 1.00 0.00 C ATOM 273 O ARG A 18 -2.882 4.772 -2.430 1.00 0.00 O ATOM 274 CB ARG A 18 -0.123 6.597 -2.479 1.00 0.00 C ATOM 275 CG ARG A 18 0.277 8.016 -2.054 1.00 0.00 C ATOM 276 CD ARG A 18 1.331 8.601 -3.001 1.00 0.00 C ATOM 277 NE ARG A 18 0.908 8.559 -4.411 1.00 0.00 N ATOM 278 CZ ARG A 18 0.037 9.396 -4.992 1.00 0.00 C ATOM 279 NH1 ARG A 18 -0.576 10.342 -4.280 1.00 0.00 N ATOM 280 NH2 ARG A 18 -0.214 9.286 -6.297 1.00 0.00 N ATOM 0 H ARG A 18 0.700 5.831 -0.301 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.824 6.651 -1.166 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.772 5.988 -2.609 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.626 6.633 -3.445 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.604 8.658 -2.045 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.668 7.997 -1.037 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.537 9.633 -2.717 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.263 8.048 -2.888 1.00 0.00 H new ATOM 0 HE ARG A 18 1.313 7.829 -4.997 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.384 10.434 -3.283 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.237 10.973 -4.733 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.256 8.568 -6.848 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.876 9.920 -6.744 1.00 0.00 H new ATOM 294 N HIS A 19 -1.006 3.573 -2.111 1.00 0.00 N ATOM 295 CA HIS A 19 -1.541 2.373 -2.720 1.00 0.00 C ATOM 296 C HIS A 19 -2.828 1.911 -2.043 1.00 0.00 C ATOM 297 O HIS A 19 -3.664 1.301 -2.710 1.00 0.00 O ATOM 298 CB HIS A 19 -0.460 1.292 -2.773 1.00 0.00 C ATOM 299 CG HIS A 19 -1.041 -0.077 -2.969 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.648 -0.566 -4.105 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.317 -0.938 -1.948 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.265 -1.711 -3.763 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.105 -1.958 -2.456 1.00 0.00 N ATOM 0 H HIS A 19 -0.057 3.474 -1.751 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.829 2.597 -3.747 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.232 1.511 -3.586 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.117 1.312 -1.849 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.632 -0.140 -5.031 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.981 -0.842 -0.926 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.813 -2.343 -4.446 1.00 0.00 H new ATOM 311 N GLN A 20 -3.025 2.198 -0.749 1.00 0.00 N ATOM 312 CA GLN A 20 -4.253 1.777 -0.094 1.00 0.00 C ATOM 313 C GLN A 20 -5.492 2.205 -0.875 1.00 0.00 C ATOM 314 O GLN A 20 -6.510 1.529 -0.768 1.00 0.00 O ATOM 315 CB GLN A 20 -4.328 2.252 1.357 1.00 0.00 C ATOM 316 CG GLN A 20 -3.083 1.858 2.152 1.00 0.00 C ATOM 317 CD GLN A 20 -2.693 0.396 2.004 1.00 0.00 C ATOM 318 OE1 GLN A 20 -3.383 -0.504 2.470 1.00 0.00 O ATOM 319 NE2 GLN A 20 -1.568 0.156 1.344 1.00 0.00 N ATOM 0 H GLN A 20 -2.367 2.705 -0.157 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.233 0.687 -0.078 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.444 3.336 1.379 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.212 1.827 1.833 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.248 2.481 1.832 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.255 2.073 3.207 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.020 0.931 0.971 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.250 -0.804 1.210 1.00 0.00 H new ATOM 328 N ARG A 21 -5.412 3.285 -1.666 1.00 0.00 N ATOM 329 CA ARG A 21 -6.506 3.780 -2.491 1.00 0.00 C ATOM 330 C ARG A 21 -7.266 2.670 -3.232 1.00 0.00 C ATOM 331 O ARG A 21 -8.475 2.788 -3.403 1.00 0.00 O ATOM 332 CB ARG A 21 -5.989 4.847 -3.466 1.00 0.00 C ATOM 333 CG ARG A 21 -5.102 4.274 -4.582 1.00 0.00 C ATOM 334 CD ARG A 21 -4.384 5.406 -5.322 1.00 0.00 C ATOM 335 NE ARG A 21 -3.547 4.882 -6.410 1.00 0.00 N ATOM 336 CZ ARG A 21 -2.691 5.618 -7.131 1.00 0.00 C ATOM 337 NH1 ARG A 21 -2.545 6.921 -6.882 1.00 0.00 N ATOM 338 NH2 ARG A 21 -1.983 5.049 -8.107 1.00 0.00 N ATOM 0 H ARG A 21 -4.564 3.845 -1.746 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.233 4.230 -1.815 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -6.839 5.361 -3.915 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.423 5.594 -2.909 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.371 3.586 -4.158 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.710 3.701 -5.282 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.118 6.102 -5.727 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.765 5.967 -4.622 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.623 3.889 -6.632 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.087 7.362 -6.139 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.891 7.476 -7.435 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.094 4.054 -8.304 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.331 5.608 -8.657 1.00 0.00 H new ATOM 352 N VAL A 22 -6.590 1.599 -3.675 1.00 0.00 N ATOM 353 CA VAL A 22 -7.285 0.535 -4.402 1.00 0.00 C ATOM 354 C VAL A 22 -8.344 -0.151 -3.527 1.00 0.00 C ATOM 355 O VAL A 22 -9.368 -0.601 -4.036 1.00 0.00 O ATOM 356 CB VAL A 22 -6.320 -0.501 -5.019 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.050 0.093 -5.621 1.00 0.00 C ATOM 358 CG2 VAL A 22 -5.860 -1.564 -4.027 1.00 0.00 C ATOM 0 H VAL A 22 -5.589 1.451 -3.546 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.796 1.022 -5.233 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.933 -0.938 -5.808 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.433 -0.707 -6.030 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.316 0.790 -6.416 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.493 0.621 -4.847 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.185 -2.259 -4.526 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.340 -1.086 -3.197 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.726 -2.107 -3.649 1.00 0.00 H new ATOM 368 N HIS A 23 -8.086 -0.250 -2.218 1.00 0.00 N ATOM 369 CA HIS A 23 -8.957 -0.913 -1.255 1.00 0.00 C ATOM 370 C HIS A 23 -9.789 0.115 -0.495 1.00 0.00 C ATOM 371 O HIS A 23 -11.009 0.023 -0.406 1.00 0.00 O ATOM 372 CB HIS A 23 -8.109 -1.689 -0.229 1.00 0.00 C ATOM 373 CG HIS A 23 -6.918 -2.417 -0.788 1.00 0.00 C ATOM 374 ND1 HIS A 23 -6.963 -3.529 -1.596 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.601 -2.098 -0.572 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.694 -3.872 -1.870 1.00 0.00 C ATOM 377 NE2 HIS A 23 -4.832 -3.067 -1.234 1.00 0.00 N ATOM 0 H HIS A 23 -7.244 0.140 -1.794 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.611 -1.592 -1.802 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.761 -0.990 0.531 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.751 -2.412 0.274 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -7.803 -4.004 -1.926 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.228 -1.261 -0.001 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.406 -4.688 -2.517 1.00 0.00 H new ATOM 385 N LYS A 24 -9.063 1.074 0.081 1.00 0.00 N ATOM 386 CA LYS A 24 -9.493 2.150 0.948 1.00 0.00 C ATOM 387 C LYS A 24 -10.533 1.672 1.967 1.00 0.00 C ATOM 388 O LYS A 24 -11.548 2.324 2.204 1.00 0.00 O ATOM 389 CB LYS A 24 -9.899 3.404 0.153 1.00 0.00 C ATOM 390 CG LYS A 24 -11.019 3.160 -0.869 1.00 0.00 C ATOM 391 CD LYS A 24 -11.714 4.469 -1.277 1.00 0.00 C ATOM 392 CE LYS A 24 -10.785 5.491 -1.942 1.00 0.00 C ATOM 393 NZ LYS A 24 -10.267 5.007 -3.234 1.00 0.00 N ATOM 0 H LYS A 24 -8.055 1.112 -0.070 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.638 2.469 1.545 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -10.221 4.176 0.852 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.023 3.791 -0.368 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.605 2.677 -1.754 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -11.754 2.475 -0.446 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -12.530 4.236 -1.962 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -12.160 4.922 -0.392 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.324 6.426 -2.095 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.951 5.710 -1.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.741 5.770 -3.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.634 4.198 -3.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.061 4.710 -3.837 1.00 0.00 H new ATOM 407 N ASN A 25 -10.266 0.514 2.576 1.00 0.00 N ATOM 408 CA ASN A 25 -11.153 -0.079 3.561 1.00 0.00 C ATOM 409 C ASN A 25 -11.159 0.773 4.830 1.00 0.00 C ATOM 410 O ASN A 25 -10.101 1.077 5.374 1.00 0.00 O ATOM 411 CB ASN A 25 -10.704 -1.510 3.870 1.00 0.00 C ATOM 412 CG ASN A 25 -11.641 -2.156 4.882 1.00 0.00 C ATOM 413 OD1 ASN A 25 -11.318 -2.271 6.058 1.00 0.00 O ATOM 414 ND2 ASN A 25 -12.820 -2.580 4.437 1.00 0.00 N ATOM 0 H ASN A 25 -9.425 -0.034 2.395 1.00 0.00 H new ATOM 0 HA ASN A 25 -12.167 -0.114 3.163 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.688 -2.099 2.953 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.687 -1.502 4.261 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -13.482 -3.014 5.080 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -13.063 -2.471 3.452 1.00 0.00 H new HETATM 421 N NH2 A 26 -12.337 1.168 5.306 1.00 0.00 N TER 424 NH2 A 26 HETATM 425 ZN ZN A 27 -2.853 -3.394 -1.322 1.00 0.00 ZN