USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 234 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 1 ALA N :NH3+ -108:sc= 0.0899 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.0739 K(o=-0.074,f=-1.7!) USER MOD Single : A 3 GLN : amide:sc= -0.427 K(o=-0.43,f=-3.5!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HE2:sc= -4.39! C(o=-4.4!,f=-7.2!) USER MOD Single : A 18 SER OG : rot 180:sc= -3.54! USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.314 -20.444 -3.769 1.00 0.00 N ATOM 2 CA ALA A 1 4.340 -19.487 -4.370 1.00 0.00 C ATOM 3 C ALA A 1 5.032 -18.622 -5.426 1.00 0.00 C ATOM 4 O ALA A 1 6.207 -18.777 -5.698 1.00 0.00 O ATOM 5 CB ALA A 1 3.861 -18.623 -3.204 1.00 0.00 C ATOM 0 H1 ALA A 1 5.108 -21.406 -4.106 1.00 0.00 H new ATOM 0 H2 ALA A 1 6.280 -20.178 -4.049 1.00 0.00 H new ATOM 0 H3 ALA A 1 5.234 -20.416 -2.732 1.00 0.00 H new ATOM 0 HA ALA A 1 3.514 -19.997 -4.866 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.139 -17.891 -3.566 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.390 -19.256 -2.452 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.712 -18.105 -2.761 1.00 0.00 H new ATOM 13 N GLN A 2 4.314 -17.712 -6.024 1.00 0.00 N ATOM 14 CA GLN A 2 4.931 -16.837 -7.061 1.00 0.00 C ATOM 15 C GLN A 2 3.957 -15.724 -7.462 1.00 0.00 C ATOM 16 O GLN A 2 3.893 -15.325 -8.608 1.00 0.00 O ATOM 17 CB GLN A 2 5.213 -17.761 -8.246 1.00 0.00 C ATOM 18 CG GLN A 2 3.896 -18.339 -8.768 1.00 0.00 C ATOM 19 CD GLN A 2 4.122 -18.970 -10.143 1.00 0.00 C ATOM 20 OE1 GLN A 2 4.987 -18.546 -10.886 1.00 0.00 O ATOM 21 NE2 GLN A 2 3.375 -19.973 -10.516 1.00 0.00 N ATOM 0 H GLN A 2 3.326 -17.536 -5.840 1.00 0.00 H new ATOM 0 HA GLN A 2 5.838 -16.349 -6.703 1.00 0.00 H new ATOM 0 HB2 GLN A 2 5.720 -17.210 -9.038 1.00 0.00 H new ATOM 0 HB3 GLN A 2 5.881 -18.567 -7.941 1.00 0.00 H new ATOM 0 HG2 GLN A 2 3.514 -19.086 -8.072 1.00 0.00 H new ATOM 0 HG3 GLN A 2 3.144 -17.553 -8.837 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.650 -20.328 -9.893 1.00 0.00 H new ATOM 0 HE22 GLN A 2 3.516 -20.402 -11.431 1.00 0.00 H new ATOM 30 N GLN A 3 3.203 -15.219 -6.523 1.00 0.00 N ATOM 31 CA GLN A 3 2.235 -14.130 -6.847 1.00 0.00 C ATOM 32 C GLN A 3 2.645 -12.837 -6.137 1.00 0.00 C ATOM 33 O GLN A 3 3.334 -12.862 -5.136 1.00 0.00 O ATOM 34 CB GLN A 3 0.887 -14.630 -6.325 1.00 0.00 C ATOM 35 CG GLN A 3 0.952 -14.788 -4.806 1.00 0.00 C ATOM 36 CD GLN A 3 0.345 -16.134 -4.403 1.00 0.00 C ATOM 37 OE1 GLN A 3 -0.173 -16.852 -5.234 1.00 0.00 O ATOM 38 NE2 GLN A 3 0.385 -16.506 -3.153 1.00 0.00 N ATOM 0 H GLN A 3 3.215 -15.513 -5.546 1.00 0.00 H new ATOM 0 HA GLN A 3 2.198 -13.909 -7.914 1.00 0.00 H new ATOM 0 HB2 GLN A 3 0.098 -13.928 -6.594 1.00 0.00 H new ATOM 0 HB3 GLN A 3 0.637 -15.584 -6.790 1.00 0.00 H new ATOM 0 HG2 GLN A 3 1.987 -14.729 -4.468 1.00 0.00 H new ATOM 0 HG3 GLN A 3 0.411 -13.974 -4.322 1.00 0.00 H new ATOM 0 HE21 GLN A 3 0.820 -15.903 -2.455 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -0.019 -17.400 -2.874 1.00 0.00 H new ATOM 47 N ARG A 4 2.233 -11.710 -6.657 1.00 0.00 N ATOM 48 CA ARG A 4 2.595 -10.408 -6.036 1.00 0.00 C ATOM 49 C ARG A 4 2.611 -10.515 -4.507 1.00 0.00 C ATOM 50 O ARG A 4 1.967 -11.367 -3.926 1.00 0.00 O ATOM 51 CB ARG A 4 1.500 -9.439 -6.488 1.00 0.00 C ATOM 52 CG ARG A 4 1.652 -9.158 -7.984 1.00 0.00 C ATOM 53 CD ARG A 4 2.889 -8.286 -8.221 1.00 0.00 C ATOM 54 NE ARG A 4 3.360 -8.651 -9.585 1.00 0.00 N ATOM 55 CZ ARG A 4 4.513 -9.244 -9.743 1.00 0.00 C ATOM 56 NH1 ARG A 4 4.606 -10.539 -9.597 1.00 0.00 N ATOM 57 NH2 ARG A 4 5.571 -8.545 -10.049 1.00 0.00 N ATOM 0 H ARG A 4 1.655 -11.639 -7.494 1.00 0.00 H new ATOM 0 HA ARG A 4 3.591 -10.080 -6.335 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.517 -9.864 -6.285 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.567 -8.509 -5.924 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.745 -10.095 -8.533 1.00 0.00 H new ATOM 0 HG3 ARG A 4 0.762 -8.655 -8.362 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.643 -7.226 -8.159 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.658 -8.479 -7.473 1.00 0.00 H new ATOM 0 HE ARG A 4 2.781 -8.438 -10.398 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.779 -11.086 -9.360 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.506 -11.003 -9.720 1.00 0.00 H new ATOM 0 HH21 ARG A 4 5.498 -7.534 -10.165 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.471 -9.009 -10.172 1.00 0.00 H new ATOM 71 N LYS A 5 3.339 -9.652 -3.853 1.00 0.00 N ATOM 72 CA LYS A 5 3.393 -9.696 -2.364 1.00 0.00 C ATOM 73 C LYS A 5 2.032 -9.324 -1.781 1.00 0.00 C ATOM 74 O LYS A 5 1.085 -9.073 -2.498 1.00 0.00 O ATOM 75 CB LYS A 5 4.436 -8.646 -1.975 1.00 0.00 C ATOM 76 CG LYS A 5 5.827 -9.111 -2.413 1.00 0.00 C ATOM 77 CD LYS A 5 6.813 -7.948 -2.295 1.00 0.00 C ATOM 78 CE LYS A 5 7.960 -8.148 -3.289 1.00 0.00 C ATOM 79 NZ LYS A 5 8.555 -6.794 -3.462 1.00 0.00 N ATOM 0 H LYS A 5 3.899 -8.918 -4.286 1.00 0.00 H new ATOM 0 HA LYS A 5 3.647 -10.687 -1.989 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.197 -7.691 -2.444 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.419 -8.485 -0.897 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.156 -9.945 -1.793 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.795 -9.472 -3.441 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.305 -7.005 -2.495 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.204 -7.890 -1.279 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.695 -8.857 -2.907 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.597 -8.544 -4.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.350 -6.847 -4.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.834 -6.143 -3.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.898 -6.445 -2.544 1.00 0.00 H new ATOM 93 N VAL A 6 1.935 -9.274 -0.485 1.00 0.00 N ATOM 94 CA VAL A 6 0.633 -8.896 0.150 1.00 0.00 C ATOM 95 C VAL A 6 0.149 -7.590 -0.464 1.00 0.00 C ATOM 96 O VAL A 6 0.739 -7.072 -1.392 1.00 0.00 O ATOM 97 CB VAL A 6 0.925 -8.685 1.642 1.00 0.00 C ATOM 98 CG1 VAL A 6 -0.378 -8.811 2.436 1.00 0.00 C ATOM 99 CG2 VAL A 6 1.918 -9.736 2.145 1.00 0.00 C ATOM 0 H VAL A 6 2.694 -9.477 0.165 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.130 -9.660 0.001 1.00 0.00 H new ATOM 0 HB VAL A 6 1.355 -7.693 1.779 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.174 -8.662 3.496 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.087 -8.058 2.093 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.802 -9.804 2.284 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.115 -9.573 3.205 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.497 -10.731 2.003 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.850 -9.653 1.586 1.00 0.00 H new ATOM 109 N ILE A 7 -0.901 -7.039 0.055 1.00 0.00 N ATOM 110 CA ILE A 7 -1.383 -5.752 -0.504 1.00 0.00 C ATOM 111 C ILE A 7 -0.474 -4.631 0.021 1.00 0.00 C ATOM 112 O ILE A 7 -0.618 -4.134 1.120 1.00 0.00 O ATOM 113 CB ILE A 7 -2.851 -5.623 -0.040 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.660 -4.908 -1.124 1.00 0.00 C ATOM 115 CG2 ILE A 7 -2.961 -4.833 1.265 1.00 0.00 C ATOM 116 CD1 ILE A 7 -3.257 -3.434 -1.175 1.00 0.00 C ATOM 0 H ILE A 7 -1.443 -7.416 0.833 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.347 -5.694 -1.592 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.240 -6.626 0.133 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.485 -5.377 -2.092 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.726 -4.997 -0.915 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.008 -4.763 1.561 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.397 -5.341 2.047 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.557 -3.831 1.119 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.834 -2.926 -1.948 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.455 -2.969 -0.209 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.194 -3.355 -1.405 1.00 0.00 H new ATOM 128 N ARG A 8 0.500 -4.254 -0.762 1.00 0.00 N ATOM 129 CA ARG A 8 1.450 -3.193 -0.318 1.00 0.00 C ATOM 130 C ARG A 8 0.877 -1.807 -0.605 1.00 0.00 C ATOM 131 O ARG A 8 1.598 -0.893 -0.958 1.00 0.00 O ATOM 132 CB ARG A 8 2.717 -3.434 -1.141 1.00 0.00 C ATOM 133 CG ARG A 8 2.370 -3.428 -2.632 1.00 0.00 C ATOM 134 CD ARG A 8 3.637 -3.175 -3.450 1.00 0.00 C ATOM 135 NE ARG A 8 3.960 -4.488 -4.074 1.00 0.00 N ATOM 136 CZ ARG A 8 3.519 -4.769 -5.269 1.00 0.00 C ATOM 137 NH1 ARG A 8 2.324 -4.389 -5.629 1.00 0.00 N ATOM 138 NH2 ARG A 8 4.271 -5.434 -6.104 1.00 0.00 N ATOM 0 H ARG A 8 0.679 -4.635 -1.691 1.00 0.00 H new ATOM 0 HA ARG A 8 1.643 -3.234 0.754 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.455 -2.661 -0.926 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.166 -4.388 -0.866 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.925 -4.382 -2.916 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.629 -2.656 -2.841 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.472 -2.408 -4.207 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.453 -2.827 -2.817 1.00 0.00 H new ATOM 0 HE ARG A 8 4.526 -5.168 -3.567 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.735 -3.872 -4.976 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.979 -4.609 -6.563 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.204 -5.734 -5.822 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.925 -5.653 -7.038 1.00 0.00 H new ATOM 152 N CYS A 9 -0.411 -1.644 -0.453 1.00 0.00 N ATOM 153 CA CYS A 9 -1.033 -0.316 -0.717 1.00 0.00 C ATOM 154 C CYS A 9 -0.387 0.330 -1.936 1.00 0.00 C ATOM 155 O CYS A 9 0.505 1.142 -1.820 1.00 0.00 O ATOM 156 CB CYS A 9 -0.762 0.512 0.539 1.00 0.00 C ATOM 157 SG CYS A 9 -1.139 2.252 0.210 1.00 0.00 S ATOM 0 H CYS A 9 -1.058 -2.375 -0.157 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.100 -0.394 -0.925 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.371 0.147 1.366 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.280 0.405 0.840 1.00 0.00 H new ATOM 162 N TRP A 10 -0.831 -0.028 -3.102 1.00 0.00 N ATOM 163 CA TRP A 10 -0.244 0.570 -4.329 1.00 0.00 C ATOM 164 C TRP A 10 -0.071 2.082 -4.133 1.00 0.00 C ATOM 165 O TRP A 10 0.792 2.705 -4.722 1.00 0.00 O ATOM 166 CB TRP A 10 -1.270 0.270 -5.427 1.00 0.00 C ATOM 167 CG TRP A 10 -2.428 1.205 -5.292 1.00 0.00 C ATOM 168 CD1 TRP A 10 -2.377 2.524 -5.559 1.00 0.00 C ATOM 169 CD2 TRP A 10 -3.789 0.930 -4.855 1.00 0.00 C ATOM 170 NE1 TRP A 10 -3.612 3.082 -5.321 1.00 0.00 N ATOM 171 CE2 TRP A 10 -4.520 2.141 -4.887 1.00 0.00 C ATOM 172 CE3 TRP A 10 -4.456 -0.235 -4.441 1.00 0.00 C ATOM 173 CZ2 TRP A 10 -5.861 2.197 -4.521 1.00 0.00 C ATOM 174 CZ3 TRP A 10 -5.811 -0.183 -4.069 1.00 0.00 C ATOM 175 CH2 TRP A 10 -6.509 1.033 -4.110 1.00 0.00 C ATOM 0 H TRP A 10 -1.574 -0.708 -3.261 1.00 0.00 H new ATOM 0 HA TRP A 10 0.740 0.170 -4.574 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.811 0.381 -6.409 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.611 -0.762 -5.350 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.505 3.059 -5.905 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.829 4.070 -5.450 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.925 -1.175 -4.408 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.396 3.135 -4.555 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.316 -1.083 -3.750 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -7.550 1.068 -3.823 1.00 0.00 H new ATOM 186 N ALA A 11 -0.902 2.675 -3.315 1.00 0.00 N ATOM 187 CA ALA A 11 -0.811 4.145 -3.080 1.00 0.00 C ATOM 188 C ALA A 11 0.404 4.473 -2.205 1.00 0.00 C ATOM 189 O ALA A 11 0.792 5.616 -2.065 1.00 0.00 O ATOM 190 CB ALA A 11 -2.117 4.501 -2.363 1.00 0.00 C ATOM 0 H ALA A 11 -1.643 2.201 -2.798 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.684 4.710 -4.003 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.135 5.570 -2.150 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.963 4.243 -2.999 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.183 3.944 -1.429 1.00 0.00 H new ATOM 196 N CYS A 12 1.009 3.476 -1.620 1.00 0.00 N ATOM 197 CA CYS A 12 2.203 3.718 -0.761 1.00 0.00 C ATOM 198 C CYS A 12 3.363 2.826 -1.212 1.00 0.00 C ATOM 199 O CYS A 12 4.290 3.276 -1.855 1.00 0.00 O ATOM 200 CB CYS A 12 1.756 3.345 0.653 1.00 0.00 C ATOM 201 SG CYS A 12 0.445 4.471 1.189 1.00 0.00 S ATOM 0 H CYS A 12 0.726 2.499 -1.700 1.00 0.00 H new ATOM 0 HA CYS A 12 2.553 4.749 -0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.397 2.316 0.673 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.601 3.401 1.339 1.00 0.00 H new ATOM 206 N GLY A 13 3.316 1.560 -0.889 1.00 0.00 N ATOM 207 CA GLY A 13 4.414 0.644 -1.312 1.00 0.00 C ATOM 208 C GLY A 13 4.753 -0.330 -0.182 1.00 0.00 C ATOM 209 O GLY A 13 5.446 -1.308 -0.384 1.00 0.00 O ATOM 0 H GLY A 13 2.567 1.123 -0.352 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.113 0.090 -2.201 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.298 1.223 -1.580 1.00 0.00 H new ATOM 213 N LYS A 14 4.281 -0.075 1.008 1.00 0.00 N ATOM 214 CA LYS A 14 4.592 -0.995 2.142 1.00 0.00 C ATOM 215 C LYS A 14 3.412 -1.936 2.413 1.00 0.00 C ATOM 216 O LYS A 14 2.268 -1.594 2.194 1.00 0.00 O ATOM 217 CB LYS A 14 4.834 -0.076 3.340 1.00 0.00 C ATOM 218 CG LYS A 14 5.803 -0.752 4.311 1.00 0.00 C ATOM 219 CD LYS A 14 5.423 -0.387 5.746 1.00 0.00 C ATOM 220 CE LYS A 14 6.164 0.887 6.161 1.00 0.00 C ATOM 221 NZ LYS A 14 5.093 1.849 6.543 1.00 0.00 N ATOM 0 H LYS A 14 3.696 0.726 1.245 1.00 0.00 H new ATOM 0 HA LYS A 14 5.453 -1.629 1.931 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.244 0.877 3.005 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.891 0.141 3.842 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.772 -1.834 4.179 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.825 -0.435 4.102 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.346 -0.235 5.821 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.677 -1.205 6.420 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.839 0.697 6.995 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.770 1.276 5.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.524 2.748 6.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.470 2.016 5.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.537 1.455 7.329 1.00 0.00 H new ATOM 235 N GLU A 15 3.688 -3.124 2.886 1.00 0.00 N ATOM 236 CA GLU A 15 2.589 -4.092 3.170 1.00 0.00 C ATOM 237 C GLU A 15 2.001 -3.840 4.560 1.00 0.00 C ATOM 238 O GLU A 15 2.670 -3.357 5.452 1.00 0.00 O ATOM 239 CB GLU A 15 3.250 -5.469 3.109 1.00 0.00 C ATOM 240 CG GLU A 15 3.704 -5.754 1.676 1.00 0.00 C ATOM 241 CD GLU A 15 5.131 -6.305 1.691 1.00 0.00 C ATOM 242 OE1 GLU A 15 5.311 -7.417 2.158 1.00 0.00 O ATOM 243 OE2 GLU A 15 6.020 -5.603 1.237 1.00 0.00 O ATOM 0 H GLU A 15 4.628 -3.465 3.088 1.00 0.00 H new ATOM 0 HA GLU A 15 1.767 -4.001 2.460 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.103 -5.505 3.786 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.549 -6.236 3.439 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.031 -6.471 1.206 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.662 -4.841 1.082 1.00 0.00 H new ATOM 250 N GLY A 16 0.751 -4.163 4.749 1.00 0.00 N ATOM 251 CA GLY A 16 0.114 -3.944 6.078 1.00 0.00 C ATOM 252 C GLY A 16 -1.157 -3.113 5.899 1.00 0.00 C ATOM 253 O GLY A 16 -2.025 -3.092 6.749 1.00 0.00 O ATOM 0 H GLY A 16 0.142 -4.570 4.039 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.126 -4.901 6.541 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.806 -3.431 6.746 1.00 0.00 H new ATOM 257 N HIS A 17 -1.274 -2.426 4.795 1.00 0.00 N ATOM 258 CA HIS A 17 -2.490 -1.595 4.559 1.00 0.00 C ATOM 259 C HIS A 17 -2.735 -1.434 3.060 1.00 0.00 C ATOM 260 O HIS A 17 -1.879 -1.715 2.245 1.00 0.00 O ATOM 261 CB HIS A 17 -2.176 -0.240 5.190 1.00 0.00 C ATOM 262 CG HIS A 17 -1.033 0.401 4.450 1.00 0.00 C ATOM 263 ND1 HIS A 17 0.265 -0.076 4.546 1.00 0.00 N ATOM 264 CD2 HIS A 17 -0.974 1.479 3.598 1.00 0.00 C ATOM 265 CE1 HIS A 17 1.042 0.703 3.773 1.00 0.00 C ATOM 266 NE2 HIS A 17 0.338 1.667 3.172 1.00 0.00 N ATOM 0 H HIS A 17 -0.581 -2.404 4.047 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.385 -2.048 4.986 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -3.055 0.404 5.153 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.918 -0.367 6.241 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.574 -0.873 5.102 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.817 2.087 3.304 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.106 0.566 3.652 1.00 0.00 H new ATOM 274 N SER A 18 -3.896 -0.973 2.691 1.00 0.00 N ATOM 275 CA SER A 18 -4.197 -0.781 1.248 1.00 0.00 C ATOM 276 C SER A 18 -4.396 0.706 0.957 1.00 0.00 C ATOM 277 O SER A 18 -4.788 1.467 1.819 1.00 0.00 O ATOM 278 CB SER A 18 -5.492 -1.554 1.004 1.00 0.00 C ATOM 279 OG SER A 18 -5.187 -2.924 0.785 1.00 0.00 O ATOM 0 H SER A 18 -4.651 -0.720 3.329 1.00 0.00 H new ATOM 0 HA SER A 18 -3.391 -1.132 0.603 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.158 -1.450 1.861 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.017 -1.144 0.141 1.00 0.00 H new ATOM 0 HG SER A 18 -6.016 -3.423 0.630 1.00 0.00 H new ATOM 285 N ALA A 19 -4.125 1.126 -0.246 1.00 0.00 N ATOM 286 CA ALA A 19 -4.298 2.566 -0.590 1.00 0.00 C ATOM 287 C ALA A 19 -5.584 3.114 0.038 1.00 0.00 C ATOM 288 O ALA A 19 -5.622 4.227 0.522 1.00 0.00 O ATOM 289 CB ALA A 19 -4.391 2.584 -2.111 1.00 0.00 C ATOM 0 H ALA A 19 -3.791 0.535 -1.007 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.483 3.186 -0.218 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.520 3.610 -2.456 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.476 2.171 -2.536 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.243 1.984 -2.431 1.00 0.00 H new ATOM 295 N ARG A 20 -6.636 2.340 0.039 1.00 0.00 N ATOM 296 CA ARG A 20 -7.913 2.821 0.642 1.00 0.00 C ATOM 297 C ARG A 20 -7.635 3.531 1.971 1.00 0.00 C ATOM 298 O ARG A 20 -8.367 4.409 2.382 1.00 0.00 O ATOM 299 CB ARG A 20 -8.740 1.557 0.873 1.00 0.00 C ATOM 300 CG ARG A 20 -7.894 0.522 1.619 1.00 0.00 C ATOM 301 CD ARG A 20 -8.781 -0.647 2.056 1.00 0.00 C ATOM 302 NE ARG A 20 -8.861 -0.533 3.537 1.00 0.00 N ATOM 303 CZ ARG A 20 -10.011 -0.662 4.140 1.00 0.00 C ATOM 304 NH1 ARG A 20 -10.818 -1.630 3.805 1.00 0.00 N ATOM 305 NH2 ARG A 20 -10.355 0.180 5.076 1.00 0.00 N ATOM 0 H ARG A 20 -6.667 1.398 -0.351 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.430 3.536 0.002 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.634 1.795 1.449 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.075 1.149 -0.081 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.091 0.162 0.976 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.424 0.980 2.489 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.769 -0.585 1.601 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.351 -1.603 1.756 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.017 -0.354 4.081 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.550 -2.286 3.072 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.717 -1.731 4.276 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.725 0.939 5.336 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.254 0.079 5.547 1.00 0.00 H new ATOM 319 N GLN A 21 -6.580 3.158 2.642 1.00 0.00 N ATOM 320 CA GLN A 21 -6.249 3.811 3.943 1.00 0.00 C ATOM 321 C GLN A 21 -4.789 4.267 3.939 1.00 0.00 C ATOM 322 O GLN A 21 -4.216 4.563 4.968 1.00 0.00 O ATOM 323 CB GLN A 21 -6.469 2.727 5.000 1.00 0.00 C ATOM 324 CG GLN A 21 -7.136 3.344 6.230 1.00 0.00 C ATOM 325 CD GLN A 21 -7.418 2.249 7.261 1.00 0.00 C ATOM 326 OE1 GLN A 21 -7.422 1.078 6.936 1.00 0.00 O ATOM 327 NE2 GLN A 21 -7.656 2.582 8.500 1.00 0.00 N ATOM 0 H GLN A 21 -5.931 2.428 2.346 1.00 0.00 H new ATOM 0 HA GLN A 21 -6.861 4.692 4.133 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.093 1.931 4.595 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.516 2.276 5.277 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -6.490 4.108 6.663 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.065 3.837 5.944 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.653 3.565 8.774 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -7.845 1.860 9.195 1.00 0.00 H new ATOM 336 N CYS A 22 -4.182 4.321 2.784 1.00 0.00 N ATOM 337 CA CYS A 22 -2.758 4.750 2.702 1.00 0.00 C ATOM 338 C CYS A 22 -2.487 5.929 3.643 1.00 0.00 C ATOM 339 O CYS A 22 -3.189 6.920 3.637 1.00 0.00 O ATOM 340 CB CYS A 22 -2.562 5.176 1.247 1.00 0.00 C ATOM 341 SG CYS A 22 -0.984 4.535 0.639 1.00 0.00 S ATOM 0 H CYS A 22 -4.614 4.085 1.891 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.076 3.953 2.998 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.380 4.800 0.633 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.579 6.263 1.170 1.00 0.00 H new ATOM 346 N ARG A 23 -1.461 5.826 4.443 1.00 0.00 N ATOM 347 CA ARG A 23 -1.120 6.936 5.378 1.00 0.00 C ATOM 348 C ARG A 23 0.187 7.596 4.932 1.00 0.00 C ATOM 349 O ARG A 23 0.560 8.650 5.408 1.00 0.00 O ATOM 350 CB ARG A 23 -0.943 6.268 6.741 1.00 0.00 C ATOM 351 CG ARG A 23 0.052 5.112 6.615 1.00 0.00 C ATOM 352 CD ARG A 23 0.817 4.947 7.929 1.00 0.00 C ATOM 353 NE ARG A 23 -0.179 4.389 8.887 1.00 0.00 N ATOM 354 CZ ARG A 23 -0.838 3.303 8.584 1.00 0.00 C ATOM 355 NH1 ARG A 23 -0.193 2.232 8.213 1.00 0.00 N ATOM 356 NH2 ARG A 23 -2.142 3.289 8.657 1.00 0.00 N ATOM 0 H ARG A 23 -0.841 5.017 4.489 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.886 7.711 5.406 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.583 6.994 7.470 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.902 5.899 7.105 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.476 4.190 6.372 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.748 5.306 5.799 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.668 4.276 7.809 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.210 5.901 8.279 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.346 4.855 9.779 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.826 2.243 8.160 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.707 1.383 7.976 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.645 4.126 8.951 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.657 2.441 8.420 1.00 0.00 H new ATOM 370 N ALA A 24 0.885 6.976 4.019 1.00 0.00 N ATOM 371 CA ALA A 24 2.171 7.550 3.535 1.00 0.00 C ATOM 372 C ALA A 24 1.906 8.708 2.566 1.00 0.00 C ATOM 373 O ALA A 24 0.790 8.909 2.131 1.00 0.00 O ATOM 374 CB ALA A 24 2.868 6.395 2.813 1.00 0.00 C ATOM 0 H ALA A 24 0.617 6.092 3.586 1.00 0.00 H new ATOM 0 HA ALA A 24 2.777 7.951 4.347 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.828 6.735 2.424 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.030 5.574 3.512 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.243 6.052 1.988 1.00 0.00 H new ATOM 380 N PRO A 25 2.949 9.432 2.268 1.00 0.00 N ATOM 381 CA PRO A 25 2.845 10.587 1.346 1.00 0.00 C ATOM 382 C PRO A 25 2.886 10.132 -0.120 1.00 0.00 C ATOM 383 O PRO A 25 3.410 10.821 -0.974 1.00 0.00 O ATOM 384 CB PRO A 25 4.081 11.415 1.680 1.00 0.00 C ATOM 385 CG PRO A 25 5.073 10.444 2.248 1.00 0.00 C ATOM 386 CD PRO A 25 4.314 9.247 2.768 1.00 0.00 C ATOM 0 HA PRO A 25 1.910 11.136 1.463 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.477 11.905 0.791 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.845 12.200 2.398 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.787 10.139 1.483 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.645 10.910 3.051 1.00 0.00 H new ATOM 0 HD2 PRO A 25 4.747 8.315 2.405 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.336 9.206 3.857 1.00 0.00 H new ATOM 394 N ARG A 26 2.337 8.987 -0.423 1.00 0.00 N ATOM 395 CA ARG A 26 2.349 8.508 -1.836 1.00 0.00 C ATOM 396 C ARG A 26 3.789 8.347 -2.337 1.00 0.00 C ATOM 397 O ARG A 26 4.335 9.225 -2.975 1.00 0.00 O ATOM 398 CB ARG A 26 1.623 9.597 -2.629 1.00 0.00 C ATOM 399 CG ARG A 26 0.594 8.950 -3.558 1.00 0.00 C ATOM 400 CD ARG A 26 0.089 9.987 -4.563 1.00 0.00 C ATOM 401 NE ARG A 26 0.331 9.378 -5.899 1.00 0.00 N ATOM 402 CZ ARG A 26 -0.677 9.074 -6.670 1.00 0.00 C ATOM 403 NH1 ARG A 26 -1.706 9.874 -6.743 1.00 0.00 N ATOM 404 NH2 ARG A 26 -0.657 7.970 -7.366 1.00 0.00 N ATOM 0 H ARG A 26 1.882 8.364 0.244 1.00 0.00 H new ATOM 0 HA ARG A 26 1.870 7.535 -1.943 1.00 0.00 H new ATOM 0 HB2 ARG A 26 1.129 10.290 -1.948 1.00 0.00 H new ATOM 0 HB3 ARG A 26 2.339 10.178 -3.210 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.043 8.107 -4.084 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.239 8.556 -2.976 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.969 10.200 -4.412 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.623 10.932 -4.457 1.00 0.00 H new ATOM 0 HE ARG A 26 1.285 9.198 -6.212 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.722 10.736 -6.198 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.494 9.637 -7.345 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.147 7.345 -7.307 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.445 7.733 -7.969 1.00 0.00 H new ATOM 418 N ARG A 27 4.403 7.228 -2.056 1.00 0.00 N ATOM 419 CA ARG A 27 5.804 7.004 -2.520 1.00 0.00 C ATOM 420 C ARG A 27 6.639 8.278 -2.350 1.00 0.00 C ATOM 421 O ARG A 27 7.223 8.776 -3.290 1.00 0.00 O ATOM 422 CB ARG A 27 5.677 6.645 -4.002 1.00 0.00 C ATOM 423 CG ARG A 27 5.951 5.151 -4.196 1.00 0.00 C ATOM 424 CD ARG A 27 5.815 4.792 -5.677 1.00 0.00 C ATOM 425 NE ARG A 27 4.449 4.213 -5.808 1.00 0.00 N ATOM 426 CZ ARG A 27 4.299 2.952 -6.108 1.00 0.00 C ATOM 427 NH1 ARG A 27 5.068 2.398 -7.007 1.00 0.00 N ATOM 428 NH2 ARG A 27 3.382 2.243 -5.511 1.00 0.00 N ATOM 0 H ARG A 27 3.995 6.459 -1.525 1.00 0.00 H new ATOM 0 HA ARG A 27 6.303 6.222 -1.947 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.678 6.891 -4.361 1.00 0.00 H new ATOM 0 HB3 ARG A 27 6.381 7.233 -4.590 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.953 4.906 -3.843 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.251 4.563 -3.603 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.933 5.672 -6.309 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.578 4.076 -5.982 1.00 0.00 H new ATOM 0 HE ARG A 27 3.630 4.803 -5.663 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.786 2.951 -7.475 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.950 1.412 -7.241 1.00 0.00 H new ATOM 0 HH21 ARG A 27 2.781 2.674 -4.809 1.00 0.00 H new ATOM 0 HH22 ARG A 27 3.266 1.257 -5.746 1.00 0.00 H new ATOM 442 N GLN A 28 6.704 8.810 -1.159 1.00 0.00 N ATOM 443 CA GLN A 28 7.507 10.048 -0.945 1.00 0.00 C ATOM 444 C GLN A 28 8.150 10.040 0.444 1.00 0.00 C ATOM 445 O GLN A 28 8.574 11.061 0.946 1.00 0.00 O ATOM 446 CB GLN A 28 6.508 11.198 -1.064 1.00 0.00 C ATOM 447 CG GLN A 28 7.251 12.480 -1.448 1.00 0.00 C ATOM 448 CD GLN A 28 7.207 12.660 -2.967 1.00 0.00 C ATOM 449 OE1 GLN A 28 6.334 13.326 -3.486 1.00 0.00 O ATOM 450 NE2 GLN A 28 8.118 12.089 -3.706 1.00 0.00 N ATOM 0 H GLN A 28 6.238 8.443 -0.329 1.00 0.00 H new ATOM 0 HA GLN A 28 8.319 10.135 -1.667 1.00 0.00 H new ATOM 0 HB2 GLN A 28 5.754 10.963 -1.815 1.00 0.00 H new ATOM 0 HB3 GLN A 28 5.984 11.338 -0.119 1.00 0.00 H new ATOM 0 HG2 GLN A 28 6.794 13.339 -0.956 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.285 12.430 -1.107 1.00 0.00 H new ATOM 0 HE21 GLN A 28 8.851 11.530 -3.270 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.097 12.202 -4.720 1.00 0.00 H new ATOM 459 N GLY A 29 8.227 8.898 1.069 1.00 0.00 N ATOM 460 CA GLY A 29 8.845 8.835 2.424 1.00 0.00 C ATOM 461 C GLY A 29 9.208 7.388 2.758 1.00 0.00 C ATOM 462 O GLY A 29 8.667 6.868 3.719 1.00 0.00 O ATOM 463 OXT GLY A 29 10.021 6.823 2.043 1.00 0.00 O ATOM 0 H GLY A 29 7.890 8.008 0.702 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.737 9.461 2.457 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.153 9.228 3.169 1.00 0.00 H new TER 467 GLY A 29 HETATM 468 ZN ZN A 30 -0.894 3.019 2.365 1.00 0.00 ZN