USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 240 hydrogens (3 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 26 HIS HD1 : A 26 HIS ND1 : A 31 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl -175:sc= 0 (180deg=-0.0509) USER MOD Single : A 2 ASN : amide:sc= -0.0587 X(o=-0.059,f=-0.2) USER MOD Single : A 4 ASN : amide:sc= 1.19 K(o=1.2,f=-0.018) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -140:sc= 0.0127 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 CYS SG : rot -33:sc= -0.976! USER MOD Single : A 23 LYS NZ :NH3+ 179:sc= 1.24 (180deg=1.17) USER MOD Single : A 27 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0334) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 5.955 11.298 -8.055 1.00 3.38 C HETATM 2 O ACE A 0 6.310 10.248 -8.588 1.00 3.37 O HETATM 3 CH3 ACE A 0 6.984 12.174 -7.361 1.00 4.18 C HETATM 0 H1 ACE A 0 7.005 13.155 -7.835 1.00 4.18 H new HETATM 0 H2 ACE A 0 6.718 12.284 -6.310 1.00 4.18 H new HETATM 0 H3 ACE A 0 7.968 11.712 -7.440 1.00 4.18 H new ATOM 7 N MET A 1 4.688 11.723 -8.040 1.00 3.59 N ATOM 8 CA MET A 1 3.517 10.958 -8.463 1.00 3.20 C ATOM 9 C MET A 1 3.592 9.518 -7.923 1.00 2.89 C ATOM 10 O MET A 1 3.467 8.541 -8.671 1.00 3.23 O ATOM 11 CB MET A 1 3.362 11.074 -9.987 1.00 3.18 C ATOM 12 CG MET A 1 1.960 10.668 -10.459 1.00 4.08 C ATOM 13 SD MET A 1 1.839 10.281 -12.225 1.00 4.93 S ATOM 14 CE MET A 1 2.472 11.802 -12.963 1.00 5.58 C ATOM 0 H MET A 1 4.442 12.658 -7.715 1.00 3.59 H new ATOM 0 HA MET A 1 2.603 11.368 -8.034 1.00 3.20 H new ATOM 0 HB2 MET A 1 3.564 12.100 -10.294 1.00 3.18 H new ATOM 0 HB3 MET A 1 4.105 10.443 -10.475 1.00 3.18 H new ATOM 0 HG2 MET A 1 1.637 9.798 -9.887 1.00 4.08 H new ATOM 0 HG3 MET A 1 1.266 11.476 -10.230 1.00 4.08 H new ATOM 0 HE1 MET A 1 2.375 11.748 -14.047 1.00 5.58 H new ATOM 0 HE2 MET A 1 1.901 12.652 -12.590 1.00 5.58 H new ATOM 0 HE3 MET A 1 3.522 11.925 -12.698 1.00 5.58 H new ATOM 24 N ASN A 2 3.902 9.383 -6.632 1.00 2.38 N ATOM 25 CA ASN A 2 4.159 8.102 -5.983 1.00 2.03 C ATOM 26 C ASN A 2 2.833 7.468 -5.548 1.00 1.50 C ATOM 27 O ASN A 2 1.914 8.201 -5.176 1.00 1.57 O ATOM 28 CB ASN A 2 5.095 8.316 -4.781 1.00 2.30 C ATOM 29 CG ASN A 2 6.523 8.588 -5.238 1.00 3.12 C ATOM 30 OD1 ASN A 2 7.090 7.821 -6.008 1.00 3.38 O ATOM 31 ND2 ASN A 2 7.142 9.667 -4.794 1.00 3.73 N ATOM 0 H ASN A 2 3.982 10.178 -5.999 1.00 2.38 H new ATOM 0 HA ASN A 2 4.647 7.422 -6.682 1.00 2.03 H new ATOM 0 HB2 ASN A 2 4.736 9.153 -4.182 1.00 2.30 H new ATOM 0 HB3 ASN A 2 5.077 7.434 -4.141 1.00 2.30 H new ATOM 0 HD21 ASN A 2 8.097 9.866 -5.092 1.00 3.73 H new ATOM 0 HD22 ASN A 2 6.665 10.301 -4.153 1.00 3.73 H new ATOM 38 N PRO A 3 2.696 6.130 -5.547 1.00 1.17 N ATOM 39 CA PRO A 3 1.455 5.457 -5.185 1.00 0.76 C ATOM 40 C PRO A 3 1.173 5.642 -3.693 1.00 0.57 C ATOM 41 O PRO A 3 1.941 5.176 -2.847 1.00 0.71 O ATOM 42 CB PRO A 3 1.651 3.986 -5.567 1.00 0.92 C ATOM 43 CG PRO A 3 3.164 3.793 -5.493 1.00 1.30 C ATOM 44 CD PRO A 3 3.704 5.155 -5.926 1.00 1.41 C ATOM 0 HA PRO A 3 0.590 5.868 -5.705 1.00 0.76 H new ATOM 0 HB2 PRO A 3 1.128 3.321 -4.880 1.00 0.92 H new ATOM 0 HB3 PRO A 3 1.269 3.777 -6.566 1.00 0.92 H new ATOM 0 HG2 PRO A 3 3.489 3.531 -4.486 1.00 1.30 H new ATOM 0 HG3 PRO A 3 3.502 2.995 -6.155 1.00 1.30 H new ATOM 0 HD2 PRO A 3 4.655 5.369 -5.439 1.00 1.41 H new ATOM 0 HD3 PRO A 3 3.884 5.179 -7.001 1.00 1.41 H new ATOM 52 N ASN A 4 0.090 6.344 -3.363 1.00 0.89 N ATOM 53 CA ASN A 4 -0.393 6.472 -1.994 1.00 0.72 C ATOM 54 C ASN A 4 -1.271 5.265 -1.677 1.00 0.62 C ATOM 55 O ASN A 4 -2.072 4.848 -2.518 1.00 0.86 O ATOM 56 CB ASN A 4 -1.241 7.737 -1.815 1.00 0.86 C ATOM 57 CG ASN A 4 -0.469 9.043 -1.943 1.00 1.05 C ATOM 58 OD1 ASN A 4 -0.165 9.494 -3.038 1.00 1.97 O ATOM 59 ND2 ASN A 4 -0.187 9.725 -0.850 1.00 2.77 N ATOM 0 H ASN A 4 -0.480 6.843 -4.046 1.00 0.89 H new ATOM 0 HA ASN A 4 0.469 6.530 -1.329 1.00 0.72 H new ATOM 0 HB2 ASN A 4 -2.041 7.730 -2.555 1.00 0.86 H new ATOM 0 HB3 ASN A 4 -1.714 7.705 -0.834 1.00 0.86 H new ATOM 0 HD21 ASN A 4 0.284 10.627 -0.919 1.00 2.77 H new ATOM 0 HD22 ASN A 4 -0.440 9.350 0.064 1.00 2.77 H new ATOM 66 N CYS A 5 -1.171 4.776 -0.440 1.00 0.42 N ATOM 67 CA CYS A 5 -1.943 3.695 0.140 1.00 0.43 C ATOM 68 C CYS A 5 -3.424 3.952 -0.080 1.00 0.54 C ATOM 69 O CYS A 5 -3.946 5.022 0.255 1.00 0.69 O ATOM 70 CB CYS A 5 -1.586 3.623 1.626 1.00 0.42 C ATOM 71 SG CYS A 5 -2.373 2.270 2.564 1.00 0.53 S ATOM 0 H CYS A 5 -0.498 5.158 0.224 1.00 0.42 H new ATOM 0 HA CYS A 5 -1.713 2.739 -0.330 1.00 0.43 H new ATOM 0 HB2 CYS A 5 -0.504 3.522 1.717 1.00 0.42 H new ATOM 0 HB3 CYS A 5 -1.858 4.570 2.092 1.00 0.42 H new ATOM 76 N ALA A 6 -4.093 2.928 -0.592 1.00 0.65 N ATOM 77 CA ALA A 6 -5.529 2.890 -0.783 1.00 0.92 C ATOM 78 C ALA A 6 -6.322 2.850 0.537 1.00 0.85 C ATOM 79 O ALA A 6 -7.559 2.861 0.487 1.00 1.09 O ATOM 80 CB ALA A 6 -5.830 1.683 -1.671 1.00 1.25 C ATOM 0 H ALA A 6 -3.630 2.071 -0.896 1.00 0.65 H new ATOM 0 HA ALA A 6 -5.856 3.814 -1.260 1.00 0.92 H new ATOM 0 HB1 ALA A 6 -6.904 1.616 -1.841 1.00 1.25 H new ATOM 0 HB2 ALA A 6 -5.318 1.797 -2.626 1.00 1.25 H new ATOM 0 HB3 ALA A 6 -5.483 0.774 -1.179 1.00 1.25 H new ATOM 86 N ARG A 7 -5.655 2.817 1.700 1.00 0.61 N ATOM 87 CA ARG A 7 -6.281 2.790 3.023 1.00 0.55 C ATOM 88 C ARG A 7 -5.822 3.960 3.882 1.00 0.57 C ATOM 89 O ARG A 7 -6.695 4.656 4.398 1.00 0.79 O ATOM 90 CB ARG A 7 -6.006 1.432 3.686 1.00 0.62 C ATOM 91 CG ARG A 7 -6.245 1.326 5.203 1.00 0.86 C ATOM 92 CD ARG A 7 -7.723 1.292 5.603 1.00 1.62 C ATOM 93 NE ARG A 7 -8.353 2.618 5.711 1.00 2.58 N ATOM 94 CZ ARG A 7 -9.526 2.844 6.316 1.00 3.47 C ATOM 95 NH1 ARG A 7 -10.282 1.837 6.740 1.00 3.92 N ATOM 96 NH2 ARG A 7 -9.939 4.089 6.503 1.00 4.74 N ATOM 0 H ARG A 7 -4.636 2.808 1.743 1.00 0.61 H new ATOM 0 HA ARG A 7 -7.359 2.905 2.914 1.00 0.55 H new ATOM 0 HB2 ARG A 7 -6.627 0.684 3.194 1.00 0.62 H new ATOM 0 HB3 ARG A 7 -4.968 1.164 3.488 1.00 0.62 H new ATOM 0 HG2 ARG A 7 -5.758 0.424 5.574 1.00 0.86 H new ATOM 0 HG3 ARG A 7 -5.766 2.172 5.695 1.00 0.86 H new ATOM 0 HD2 ARG A 7 -8.272 0.701 4.870 1.00 1.62 H new ATOM 0 HD3 ARG A 7 -7.816 0.779 6.560 1.00 1.62 H new ATOM 0 HE ARG A 7 -7.866 3.414 5.299 1.00 2.58 H new ATOM 0 HH11 ARG A 7 -9.971 0.875 6.606 1.00 3.92 H new ATOM 0 HH12 ARG A 7 -11.173 2.026 7.199 1.00 3.92 H new ATOM 0 HH21 ARG A 7 -9.364 4.870 6.187 1.00 4.74 H new ATOM 0 HH22 ARG A 7 -10.832 4.266 6.963 1.00 4.74 H new ATOM 110 N CYS A 8 -4.518 4.136 4.133 1.00 0.52 N ATOM 111 CA CYS A 8 -4.085 5.093 5.150 1.00 0.58 C ATOM 112 C CYS A 8 -4.031 6.494 4.539 1.00 0.57 C ATOM 113 O CYS A 8 -4.804 7.379 4.914 1.00 0.97 O ATOM 114 CB CYS A 8 -2.775 4.649 5.827 1.00 0.58 C ATOM 115 SG CYS A 8 -1.316 4.718 4.746 1.00 0.52 S ATOM 0 H CYS A 8 -3.764 3.640 3.657 1.00 0.52 H new ATOM 0 HA CYS A 8 -4.814 5.126 5.960 1.00 0.58 H new ATOM 0 HB2 CYS A 8 -2.598 5.280 6.698 1.00 0.58 H new ATOM 0 HB3 CYS A 8 -2.895 3.629 6.191 1.00 0.58 H new ATOM 120 N GLY A 9 -3.289 6.595 3.439 1.00 0.67 N ATOM 121 CA GLY A 9 -3.090 7.769 2.619 1.00 0.71 C ATOM 122 C GLY A 9 -1.618 8.050 2.316 1.00 0.65 C ATOM 123 O GLY A 9 -1.346 8.964 1.539 1.00 0.85 O ATOM 0 H GLY A 9 -2.775 5.792 3.077 1.00 0.67 H new ATOM 0 HA2 GLY A 9 -3.630 7.644 1.680 1.00 0.71 H new ATOM 0 HA3 GLY A 9 -3.522 8.634 3.123 1.00 0.71 H new ATOM 127 N LYS A 10 -0.648 7.298 2.853 1.00 0.58 N ATOM 128 CA LYS A 10 0.767 7.651 2.679 1.00 0.58 C ATOM 129 C LYS A 10 1.358 6.933 1.473 1.00 0.52 C ATOM 130 O LYS A 10 0.873 5.866 1.103 1.00 0.51 O ATOM 131 CB LYS A 10 1.591 7.233 3.903 1.00 0.76 C ATOM 132 CG LYS A 10 1.041 7.704 5.251 1.00 0.98 C ATOM 133 CD LYS A 10 2.103 7.444 6.326 1.00 1.55 C ATOM 134 CE LYS A 10 1.498 7.313 7.721 1.00 2.67 C ATOM 135 NZ LYS A 10 0.808 8.532 8.177 1.00 3.02 N ATOM 0 H LYS A 10 -0.813 6.455 3.403 1.00 0.58 H new ATOM 0 HA LYS A 10 0.809 8.732 2.542 1.00 0.58 H new ATOM 0 HB2 LYS A 10 1.663 6.145 3.918 1.00 0.76 H new ATOM 0 HB3 LYS A 10 2.604 7.618 3.788 1.00 0.76 H new ATOM 0 HG2 LYS A 10 0.795 8.765 5.210 1.00 0.98 H new ATOM 0 HG3 LYS A 10 0.120 7.172 5.491 1.00 0.98 H new ATOM 0 HD2 LYS A 10 2.648 6.532 6.082 1.00 1.55 H new ATOM 0 HD3 LYS A 10 2.827 8.259 6.322 1.00 1.55 H new ATOM 0 HE2 LYS A 10 0.793 6.482 7.726 1.00 2.67 H new ATOM 0 HE3 LYS A 10 2.288 7.065 8.430 1.00 2.67 H new ATOM 0 HZ1 LYS A 10 0.421 8.376 9.130 1.00 3.02 H new ATOM 0 HZ2 LYS A 10 1.482 9.324 8.203 1.00 3.02 H new ATOM 0 HZ3 LYS A 10 0.033 8.758 7.521 1.00 3.02 H new ATOM 149 N ILE A 11 2.433 7.466 0.898 1.00 0.56 N ATOM 150 CA ILE A 11 3.250 6.797 -0.110 1.00 0.59 C ATOM 151 C ILE A 11 3.604 5.372 0.338 1.00 0.52 C ATOM 152 O ILE A 11 4.003 5.135 1.484 1.00 0.60 O ATOM 153 CB ILE A 11 4.473 7.667 -0.487 1.00 0.74 C ATOM 154 CG1 ILE A 11 5.424 6.866 -1.396 1.00 1.71 C ATOM 155 CG2 ILE A 11 5.217 8.237 0.728 1.00 0.78 C ATOM 156 CD1 ILE A 11 6.652 7.646 -1.877 1.00 2.42 C ATOM 0 H ILE A 11 2.769 8.401 1.127 1.00 0.56 H new ATOM 0 HA ILE A 11 2.676 6.682 -1.029 1.00 0.59 H new ATOM 0 HB ILE A 11 4.093 8.533 -1.029 1.00 0.74 H new ATOM 0 HG12 ILE A 11 5.760 5.980 -0.857 1.00 1.71 H new ATOM 0 HG13 ILE A 11 4.867 6.518 -2.266 1.00 1.71 H new ATOM 0 HG21 ILE A 11 6.062 8.836 0.389 1.00 0.78 H new ATOM 0 HG22 ILE A 11 4.539 8.862 1.309 1.00 0.78 H new ATOM 0 HG23 ILE A 11 5.579 7.418 1.350 1.00 0.78 H new ATOM 0 HD11 ILE A 11 7.265 7.005 -2.511 1.00 2.42 H new ATOM 0 HD12 ILE A 11 6.329 8.517 -2.447 1.00 2.42 H new ATOM 0 HD13 ILE A 11 7.236 7.971 -1.016 1.00 2.42 H new ATOM 168 N VAL A 12 3.551 4.438 -0.608 1.00 0.53 N ATOM 169 CA VAL A 12 3.926 3.048 -0.447 1.00 0.54 C ATOM 170 C VAL A 12 5.285 2.952 -1.118 1.00 0.55 C ATOM 171 O VAL A 12 5.401 2.929 -2.347 1.00 1.29 O ATOM 172 CB VAL A 12 2.880 2.110 -1.084 1.00 0.63 C ATOM 173 CG1 VAL A 12 3.337 0.655 -0.907 1.00 0.76 C ATOM 174 CG2 VAL A 12 1.494 2.307 -0.454 1.00 0.67 C ATOM 0 H VAL A 12 3.228 4.647 -1.553 1.00 0.53 H new ATOM 0 HA VAL A 12 3.971 2.737 0.597 1.00 0.54 H new ATOM 0 HB VAL A 12 2.798 2.349 -2.144 1.00 0.63 H new ATOM 0 HG11 VAL A 12 2.602 -0.014 -1.355 1.00 0.76 H new ATOM 0 HG12 VAL A 12 4.301 0.515 -1.395 1.00 0.76 H new ATOM 0 HG13 VAL A 12 3.432 0.430 0.155 1.00 0.76 H new ATOM 0 HG21 VAL A 12 0.781 1.631 -0.926 1.00 0.67 H new ATOM 0 HG22 VAL A 12 1.546 2.093 0.614 1.00 0.67 H new ATOM 0 HG23 VAL A 12 1.170 3.337 -0.602 1.00 0.67 H new ATOM 184 N TYR A 13 6.327 2.995 -0.288 1.00 0.57 N ATOM 185 CA TYR A 13 7.698 2.849 -0.744 1.00 0.62 C ATOM 186 C TYR A 13 7.862 1.438 -1.324 1.00 0.64 C ATOM 187 O TYR A 13 7.160 0.521 -0.885 1.00 0.65 O ATOM 188 CB TYR A 13 8.646 3.114 0.437 1.00 0.75 C ATOM 189 CG TYR A 13 8.762 4.587 0.781 1.00 0.89 C ATOM 190 CD1 TYR A 13 9.598 5.411 0.003 1.00 1.64 C ATOM 191 CD2 TYR A 13 8.021 5.146 1.843 1.00 1.92 C ATOM 192 CE1 TYR A 13 9.692 6.785 0.274 1.00 1.80 C ATOM 193 CE2 TYR A 13 8.112 6.524 2.116 1.00 2.08 C ATOM 194 CZ TYR A 13 8.937 7.352 1.321 1.00 1.40 C ATOM 195 OH TYR A 13 9.004 8.693 1.540 1.00 1.72 O ATOM 0 H TYR A 13 6.238 3.132 0.719 1.00 0.57 H new ATOM 0 HA TYR A 13 7.943 3.567 -1.526 1.00 0.62 H new ATOM 0 HB2 TYR A 13 8.291 2.569 1.311 1.00 0.75 H new ATOM 0 HB3 TYR A 13 9.635 2.723 0.198 1.00 0.75 H new ATOM 0 HD1 TYR A 13 10.170 4.983 -0.807 1.00 1.64 H new ATOM 0 HD2 TYR A 13 7.384 4.517 2.447 1.00 1.92 H new ATOM 0 HE1 TYR A 13 10.343 7.409 -0.320 1.00 1.80 H new ATOM 0 HE2 TYR A 13 7.550 6.949 2.935 1.00 2.08 H new ATOM 0 HH TYR A 13 8.426 8.930 2.295 1.00 1.72 H new ATOM 205 N PRO A 14 8.816 1.213 -2.245 1.00 0.74 N ATOM 206 CA PRO A 14 8.980 -0.076 -2.917 1.00 0.82 C ATOM 207 C PRO A 14 9.312 -1.233 -1.961 1.00 0.82 C ATOM 208 O PRO A 14 9.220 -2.400 -2.336 1.00 1.47 O ATOM 209 CB PRO A 14 10.084 0.143 -3.954 1.00 1.06 C ATOM 210 CG PRO A 14 10.852 1.355 -3.438 1.00 1.07 C ATOM 211 CD PRO A 14 9.758 2.186 -2.779 1.00 0.88 C ATOM 0 HA PRO A 14 8.041 -0.385 -3.376 1.00 0.82 H new ATOM 0 HB2 PRO A 14 10.730 -0.731 -4.038 1.00 1.06 H new ATOM 0 HB3 PRO A 14 9.668 0.328 -4.944 1.00 1.06 H new ATOM 0 HG2 PRO A 14 11.628 1.071 -2.728 1.00 1.07 H new ATOM 0 HG3 PRO A 14 11.342 1.898 -4.246 1.00 1.07 H new ATOM 0 HD2 PRO A 14 10.164 2.817 -1.989 1.00 0.88 H new ATOM 0 HD3 PRO A 14 9.277 2.847 -3.499 1.00 0.88 H new ATOM 219 N THR A 15 9.686 -0.916 -0.725 1.00 0.93 N ATOM 220 CA THR A 15 9.925 -1.832 0.373 1.00 0.98 C ATOM 221 C THR A 15 8.648 -2.605 0.778 1.00 0.84 C ATOM 222 O THR A 15 8.742 -3.730 1.271 1.00 1.15 O ATOM 223 CB THR A 15 10.500 -0.947 1.500 1.00 1.30 C ATOM 224 OG1 THR A 15 11.281 -1.671 2.417 1.00 2.02 O ATOM 225 CG2 THR A 15 9.422 -0.164 2.257 1.00 3.37 C ATOM 0 H THR A 15 9.839 0.055 -0.451 1.00 0.93 H new ATOM 0 HA THR A 15 10.622 -2.627 0.109 1.00 0.98 H new ATOM 0 HB THR A 15 11.143 -0.233 0.985 1.00 1.30 H new ATOM 0 HG1 THR A 15 11.621 -1.064 3.107 1.00 2.02 H new ATOM 0 HG21 THR A 15 9.889 0.439 3.036 1.00 3.37 H new ATOM 0 HG22 THR A 15 8.891 0.488 1.563 1.00 3.37 H new ATOM 0 HG23 THR A 15 8.718 -0.861 2.711 1.00 3.37 H new ATOM 233 N GLU A 16 7.451 -2.039 0.581 1.00 0.74 N ATOM 234 CA GLU A 16 6.216 -2.424 1.275 1.00 0.83 C ATOM 235 C GLU A 16 5.052 -2.480 0.271 1.00 0.94 C ATOM 236 O GLU A 16 3.917 -2.139 0.587 1.00 1.53 O ATOM 237 CB GLU A 16 6.051 -1.474 2.487 1.00 0.80 C ATOM 238 CG GLU A 16 4.780 -1.549 3.331 1.00 1.44 C ATOM 239 CD GLU A 16 4.991 -0.942 4.725 1.00 1.89 C ATOM 240 OE1 GLU A 16 5.682 0.097 4.858 1.00 2.40 O ATOM 241 OE2 GLU A 16 4.416 -1.487 5.697 1.00 2.93 O ATOM 0 H GLU A 16 7.311 -1.279 -0.085 1.00 0.74 H new ATOM 0 HA GLU A 16 6.242 -3.433 1.687 1.00 0.83 H new ATOM 0 HB2 GLU A 16 6.897 -1.644 3.153 1.00 0.80 H new ATOM 0 HB3 GLU A 16 6.138 -0.453 2.116 1.00 0.80 H new ATOM 0 HG2 GLU A 16 3.973 -1.022 2.822 1.00 1.44 H new ATOM 0 HG3 GLU A 16 4.469 -2.589 3.430 1.00 1.44 H new ATOM 248 N LYS A 17 5.327 -2.902 -0.971 1.00 0.96 N ATOM 249 CA LYS A 17 4.327 -3.052 -2.031 1.00 1.04 C ATOM 250 C LYS A 17 3.376 -4.205 -1.696 1.00 0.93 C ATOM 251 O LYS A 17 3.546 -5.311 -2.210 1.00 1.46 O ATOM 252 CB LYS A 17 5.007 -3.287 -3.396 1.00 1.35 C ATOM 253 CG LYS A 17 5.940 -2.148 -3.823 1.00 1.70 C ATOM 254 CD LYS A 17 6.584 -2.427 -5.193 1.00 2.08 C ATOM 255 CE LYS A 17 5.666 -2.069 -6.372 1.00 2.73 C ATOM 256 NZ LYS A 17 5.602 -0.609 -6.600 1.00 3.68 N ATOM 0 H LYS A 17 6.269 -3.153 -1.270 1.00 0.96 H new ATOM 0 HA LYS A 17 3.750 -2.130 -2.097 1.00 1.04 H new ATOM 0 HB2 LYS A 17 5.577 -4.215 -3.353 1.00 1.35 H new ATOM 0 HB3 LYS A 17 4.238 -3.420 -4.157 1.00 1.35 H new ATOM 0 HG2 LYS A 17 5.379 -1.215 -3.867 1.00 1.70 H new ATOM 0 HG3 LYS A 17 6.720 -2.016 -3.074 1.00 1.70 H new ATOM 0 HD2 LYS A 17 7.510 -1.859 -5.275 1.00 2.08 H new ATOM 0 HD3 LYS A 17 6.851 -3.482 -5.255 1.00 2.08 H new ATOM 0 HE2 LYS A 17 6.027 -2.562 -7.275 1.00 2.73 H new ATOM 0 HE3 LYS A 17 4.663 -2.450 -6.180 1.00 2.73 H new ATOM 0 HZ1 LYS A 17 4.626 -0.337 -6.834 1.00 3.68 H new ATOM 0 HZ2 LYS A 17 5.904 -0.110 -5.739 1.00 3.68 H new ATOM 0 HZ3 LYS A 17 6.231 -0.353 -7.387 1.00 3.68 H new ATOM 270 N VAL A 18 2.392 -3.979 -0.833 1.00 0.55 N ATOM 271 CA VAL A 18 1.413 -4.989 -0.473 1.00 0.54 C ATOM 272 C VAL A 18 0.598 -5.382 -1.706 1.00 0.72 C ATOM 273 O VAL A 18 0.188 -4.524 -2.497 1.00 0.99 O ATOM 274 CB VAL A 18 0.554 -4.473 0.693 1.00 0.87 C ATOM 275 CG1 VAL A 18 -0.705 -5.311 0.942 1.00 1.50 C ATOM 276 CG2 VAL A 18 1.395 -4.484 1.973 1.00 1.74 C ATOM 0 H VAL A 18 2.253 -3.084 -0.363 1.00 0.55 H new ATOM 0 HA VAL A 18 1.903 -5.898 -0.126 1.00 0.54 H new ATOM 0 HB VAL A 18 0.230 -3.468 0.422 1.00 0.87 H new ATOM 0 HG11 VAL A 18 -1.263 -4.890 1.778 1.00 1.50 H new ATOM 0 HG12 VAL A 18 -1.329 -5.304 0.049 1.00 1.50 H new ATOM 0 HG13 VAL A 18 -0.419 -6.336 1.176 1.00 1.50 H new ATOM 0 HG21 VAL A 18 0.794 -4.119 2.806 1.00 1.74 H new ATOM 0 HG22 VAL A 18 1.726 -5.501 2.182 1.00 1.74 H new ATOM 0 HG23 VAL A 18 2.264 -3.839 1.843 1.00 1.74 H new ATOM 286 N ASN A 19 0.338 -6.684 -1.843 1.00 1.00 N ATOM 287 CA ASN A 19 -0.439 -7.259 -2.929 1.00 1.34 C ATOM 288 C ASN A 19 -1.869 -7.509 -2.479 1.00 1.29 C ATOM 289 O ASN A 19 -2.173 -8.581 -1.955 1.00 2.01 O ATOM 290 CB ASN A 19 0.186 -8.568 -3.443 1.00 2.36 C ATOM 291 CG ASN A 19 1.432 -8.318 -4.269 1.00 2.61 C ATOM 292 OD1 ASN A 19 2.547 -8.461 -3.781 1.00 3.94 O ATOM 293 ND2 ASN A 19 1.275 -7.926 -5.518 1.00 2.71 N ATOM 0 H ASN A 19 0.674 -7.382 -1.180 1.00 1.00 H new ATOM 0 HA ASN A 19 -0.439 -6.542 -3.750 1.00 1.34 H new ATOM 0 HB2 ASN A 19 0.435 -9.207 -2.596 1.00 2.36 H new ATOM 0 HB3 ASN A 19 -0.546 -9.107 -4.045 1.00 2.36 H new ATOM 0 HD21 ASN A 19 2.091 -7.735 -6.099 1.00 2.71 H new ATOM 0 HD22 ASN A 19 0.337 -7.814 -5.903 1.00 2.71 H new ATOM 300 N CYS A 20 -2.735 -6.511 -2.641 1.00 1.23 N ATOM 301 CA CYS A 20 -4.173 -6.759 -2.699 1.00 1.58 C ATOM 302 C CYS A 20 -4.512 -6.902 -4.190 1.00 1.28 C ATOM 303 O CYS A 20 -3.614 -7.013 -5.026 1.00 2.26 O ATOM 304 CB CYS A 20 -4.973 -5.613 -2.069 1.00 2.39 C ATOM 305 SG CYS A 20 -4.476 -5.323 -0.358 1.00 3.34 S ATOM 0 H CYS A 20 -2.469 -5.531 -2.734 1.00 1.23 H new ATOM 0 HA CYS A 20 -4.436 -7.654 -2.134 1.00 1.58 H new ATOM 0 HB2 CYS A 20 -4.827 -4.703 -2.651 1.00 2.39 H new ATOM 0 HB3 CYS A 20 -6.037 -5.847 -2.105 1.00 2.39 H new ATOM 0 HG CYS A 20 -4.126 -6.449 0.189 1.00 3.34 H new ATOM 311 N LEU A 21 -5.799 -6.793 -4.519 1.00 1.20 N ATOM 312 CA LEU A 21 -6.429 -6.946 -5.825 1.00 0.92 C ATOM 313 C LEU A 21 -5.526 -6.461 -6.958 1.00 0.87 C ATOM 314 O LEU A 21 -5.126 -7.259 -7.806 1.00 1.46 O ATOM 315 CB LEU A 21 -7.750 -6.150 -5.832 1.00 1.24 C ATOM 316 CG LEU A 21 -8.930 -6.733 -5.029 1.00 1.33 C ATOM 317 CD1 LEU A 21 -8.615 -7.095 -3.571 1.00 1.83 C ATOM 318 CD2 LEU A 21 -10.044 -5.683 -5.019 1.00 2.03 C ATOM 0 H LEU A 21 -6.493 -6.573 -3.804 1.00 1.20 H new ATOM 0 HA LEU A 21 -6.617 -8.006 -5.994 1.00 0.92 H new ATOM 0 HB2 LEU A 21 -7.543 -5.150 -5.451 1.00 1.24 H new ATOM 0 HB3 LEU A 21 -8.070 -6.036 -6.868 1.00 1.24 H new ATOM 0 HG LEU A 21 -9.204 -7.667 -5.520 1.00 1.33 H new ATOM 0 HD11 LEU A 21 -9.509 -7.496 -3.094 1.00 1.83 H new ATOM 0 HD12 LEU A 21 -7.823 -7.844 -3.545 1.00 1.83 H new ATOM 0 HD13 LEU A 21 -8.288 -6.203 -3.037 1.00 1.83 H new ATOM 0 HD21 LEU A 21 -10.897 -6.063 -4.458 1.00 2.03 H new ATOM 0 HD22 LEU A 21 -9.679 -4.770 -4.550 1.00 2.03 H new ATOM 0 HD23 LEU A 21 -10.350 -5.468 -6.043 1.00 2.03 H new ATOM 330 N ASP A 22 -5.214 -5.167 -6.970 1.00 0.83 N ATOM 331 CA ASP A 22 -4.666 -4.454 -8.122 1.00 0.95 C ATOM 332 C ASP A 22 -3.850 -3.211 -7.729 1.00 0.98 C ATOM 333 O ASP A 22 -3.362 -2.500 -8.610 1.00 1.42 O ATOM 334 CB ASP A 22 -5.845 -3.968 -8.977 1.00 1.27 C ATOM 335 CG ASP A 22 -6.536 -2.794 -8.285 1.00 2.32 C ATOM 336 OD1 ASP A 22 -6.937 -2.938 -7.108 1.00 3.45 O ATOM 337 OD2 ASP A 22 -6.656 -1.710 -8.896 1.00 3.04 O ATOM 0 H ASP A 22 -5.339 -4.568 -6.154 1.00 0.83 H new ATOM 0 HA ASP A 22 -4.004 -5.142 -8.648 1.00 0.95 H new ATOM 0 HB2 ASP A 22 -5.491 -3.664 -9.962 1.00 1.27 H new ATOM 0 HB3 ASP A 22 -6.555 -4.781 -9.130 1.00 1.27 H new ATOM 342 N LYS A 23 -3.733 -2.884 -6.439 1.00 0.76 N ATOM 343 CA LYS A 23 -3.073 -1.664 -5.975 1.00 1.04 C ATOM 344 C LYS A 23 -2.352 -1.889 -4.666 1.00 0.66 C ATOM 345 O LYS A 23 -2.280 -3.010 -4.157 1.00 0.67 O ATOM 346 CB LYS A 23 -4.051 -0.471 -5.906 1.00 1.75 C ATOM 347 CG LYS A 23 -5.247 -0.652 -4.954 1.00 1.61 C ATOM 348 CD LYS A 23 -6.255 0.504 -5.060 1.00 2.03 C ATOM 349 CE LYS A 23 -7.095 0.484 -6.344 1.00 2.32 C ATOM 350 NZ LYS A 23 -8.082 -0.608 -6.353 1.00 2.34 N ATOM 0 H LYS A 23 -4.097 -3.464 -5.683 1.00 0.76 H new ATOM 0 HA LYS A 23 -2.316 -1.402 -6.714 1.00 1.04 H new ATOM 0 HB2 LYS A 23 -3.495 0.415 -5.600 1.00 1.75 H new ATOM 0 HB3 LYS A 23 -4.432 -0.277 -6.909 1.00 1.75 H new ATOM 0 HG2 LYS A 23 -5.750 -1.592 -5.180 1.00 1.61 H new ATOM 0 HG3 LYS A 23 -4.885 -0.723 -3.928 1.00 1.61 H new ATOM 0 HD2 LYS A 23 -6.924 0.469 -4.200 1.00 2.03 H new ATOM 0 HD3 LYS A 23 -5.715 1.449 -5.006 1.00 2.03 H new ATOM 0 HE2 LYS A 23 -7.612 1.438 -6.452 1.00 2.32 H new ATOM 0 HE3 LYS A 23 -6.435 0.380 -7.205 1.00 2.32 H new ATOM 0 HZ1 LYS A 23 -8.635 -0.569 -7.233 1.00 2.34 H new ATOM 0 HZ2 LYS A 23 -7.589 -1.522 -6.295 1.00 2.34 H new ATOM 0 HZ3 LYS A 23 -8.720 -0.506 -5.538 1.00 2.34 H new ATOM 364 N PHE A 24 -1.854 -0.778 -4.145 1.00 0.67 N ATOM 365 CA PHE A 24 -0.803 -0.721 -3.143 1.00 0.69 C ATOM 366 C PHE A 24 -1.341 -0.172 -1.829 1.00 0.63 C ATOM 367 O PHE A 24 -2.168 0.742 -1.795 1.00 0.69 O ATOM 368 CB PHE A 24 0.358 0.136 -3.658 1.00 0.89 C ATOM 369 CG PHE A 24 1.051 -0.441 -4.874 1.00 1.32 C ATOM 370 CD1 PHE A 24 1.651 -1.713 -4.801 1.00 2.65 C ATOM 371 CD2 PHE A 24 1.065 0.270 -6.089 1.00 2.42 C ATOM 372 CE1 PHE A 24 2.238 -2.280 -5.943 1.00 3.40 C ATOM 373 CE2 PHE A 24 1.671 -0.293 -7.223 1.00 3.09 C ATOM 374 CZ PHE A 24 2.251 -1.570 -7.153 1.00 3.17 C ATOM 0 H PHE A 24 -2.186 0.146 -4.421 1.00 0.67 H new ATOM 0 HA PHE A 24 -0.437 -1.731 -2.957 1.00 0.69 H new ATOM 0 HB2 PHE A 24 -0.017 1.130 -3.903 1.00 0.89 H new ATOM 0 HB3 PHE A 24 1.089 0.259 -2.859 1.00 0.89 H new ATOM 0 HD1 PHE A 24 1.659 -2.253 -3.866 1.00 2.65 H new ATOM 0 HD2 PHE A 24 0.610 1.248 -6.148 1.00 2.42 H new ATOM 0 HE1 PHE A 24 2.680 -3.264 -5.890 1.00 3.40 H new ATOM 0 HE2 PHE A 24 1.691 0.257 -8.152 1.00 3.09 H new ATOM 0 HZ PHE A 24 2.707 -2.005 -8.030 1.00 3.17 H new ATOM 384 N TRP A 25 -0.889 -0.816 -0.758 1.00 0.54 N ATOM 385 CA TRP A 25 -1.262 -0.614 0.632 1.00 0.43 C ATOM 386 C TRP A 25 0.049 -0.647 1.426 1.00 0.44 C ATOM 387 O TRP A 25 1.125 -0.672 0.833 1.00 0.79 O ATOM 388 CB TRP A 25 -2.286 -1.693 1.051 1.00 0.39 C ATOM 389 CG TRP A 25 -3.370 -1.947 0.040 1.00 0.50 C ATOM 390 CD1 TRP A 25 -3.175 -2.574 -1.141 1.00 0.82 C ATOM 391 CD2 TRP A 25 -4.784 -1.576 0.055 1.00 0.54 C ATOM 392 NE1 TRP A 25 -4.305 -2.457 -1.914 1.00 1.05 N ATOM 393 CE2 TRP A 25 -5.355 -1.923 -1.207 1.00 0.76 C ATOM 394 CE3 TRP A 25 -5.651 -0.997 1.003 1.00 0.81 C ATOM 395 CZ2 TRP A 25 -6.705 -1.701 -1.517 1.00 0.86 C ATOM 396 CZ3 TRP A 25 -7.011 -0.769 0.708 1.00 1.02 C ATOM 397 CH2 TRP A 25 -7.536 -1.116 -0.549 1.00 0.92 C ATOM 0 H TRP A 25 -0.193 -1.555 -0.852 1.00 0.54 H new ATOM 0 HA TRP A 25 -1.760 0.338 0.818 1.00 0.43 H new ATOM 0 HB2 TRP A 25 -1.755 -2.626 1.239 1.00 0.39 H new ATOM 0 HB3 TRP A 25 -2.747 -1.393 1.992 1.00 0.39 H new ATOM 0 HD1 TRP A 25 -2.271 -3.088 -1.432 1.00 0.82 H new ATOM 0 HE1 TRP A 25 -4.358 -2.733 -2.894 1.00 1.05 H new ATOM 0 HE3 TRP A 25 -5.267 -0.723 1.974 1.00 0.81 H new ATOM 0 HZ2 TRP A 25 -7.098 -1.976 -2.485 1.00 0.86 H new ATOM 0 HZ3 TRP A 25 -7.654 -0.325 1.453 1.00 1.02 H new ATOM 0 HH2 TRP A 25 -8.577 -0.933 -0.770 1.00 0.92 H new ATOM 408 N HIS A 26 -0.009 -0.727 2.752 1.00 0.46 N ATOM 409 CA HIS A 26 1.142 -1.090 3.584 1.00 0.41 C ATOM 410 C HIS A 26 0.771 -2.299 4.427 1.00 0.43 C ATOM 411 O HIS A 26 -0.404 -2.669 4.436 1.00 0.44 O ATOM 412 CB HIS A 26 1.540 0.058 4.509 1.00 0.39 C ATOM 413 CG HIS A 26 1.835 1.358 3.839 1.00 0.46 C ATOM 414 ND1 HIS A 26 0.927 2.400 3.749 1.00 0.46 N ATOM 415 CD2 HIS A 26 3.025 1.744 3.290 1.00 0.53 C ATOM 416 CE1 HIS A 26 1.578 3.400 3.159 1.00 0.50 C ATOM 417 NE2 HIS A 26 2.833 3.037 2.864 1.00 0.54 N ATOM 0 H HIS A 26 -0.858 -0.542 3.286 1.00 0.46 H new ATOM 0 HA HIS A 26 1.987 -1.314 2.933 1.00 0.41 H new ATOM 0 HB2 HIS A 26 0.736 0.216 5.228 1.00 0.39 H new ATOM 0 HB3 HIS A 26 2.420 -0.245 5.076 1.00 0.39 H new ATOM 0 HD2 HIS A 26 3.927 1.156 3.208 1.00 0.53 H new ATOM 0 HE1 HIS A 26 1.153 4.370 2.947 1.00 0.50 H new ATOM 0 HE2 HIS A 26 3.529 3.621 2.401 1.00 0.54 H new ATOM 425 N LYS A 27 1.741 -2.890 5.140 1.00 0.49 N ATOM 426 CA LYS A 27 1.531 -4.097 5.951 1.00 0.57 C ATOM 427 C LYS A 27 0.219 -4.073 6.746 1.00 0.59 C ATOM 428 O LYS A 27 -0.698 -4.844 6.452 1.00 0.69 O ATOM 429 CB LYS A 27 2.757 -4.290 6.852 1.00 0.73 C ATOM 430 CG LYS A 27 2.676 -5.530 7.751 1.00 1.68 C ATOM 431 CD LYS A 27 3.994 -5.733 8.511 1.00 2.38 C ATOM 432 CE LYS A 27 3.919 -6.821 9.589 1.00 3.53 C ATOM 433 NZ LYS A 27 3.370 -8.100 9.096 1.00 4.31 N ATOM 0 H LYS A 27 2.699 -2.541 5.170 1.00 0.49 H new ATOM 0 HA LYS A 27 1.426 -4.953 5.285 1.00 0.57 H new ATOM 0 HB2 LYS A 27 3.647 -4.363 6.227 1.00 0.73 H new ATOM 0 HB3 LYS A 27 2.879 -3.406 7.478 1.00 0.73 H new ATOM 0 HG2 LYS A 27 1.855 -5.419 8.459 1.00 1.68 H new ATOM 0 HG3 LYS A 27 2.459 -6.411 7.146 1.00 1.68 H new ATOM 0 HD2 LYS A 27 4.778 -5.992 7.799 1.00 2.38 H new ATOM 0 HD3 LYS A 27 4.284 -4.791 8.977 1.00 2.38 H new ATOM 0 HE2 LYS A 27 4.918 -6.994 9.990 1.00 3.53 H new ATOM 0 HE3 LYS A 27 3.302 -6.463 10.413 1.00 3.53 H new ATOM 0 HZ1 LYS A 27 3.456 -8.824 9.838 1.00 4.31 H new ATOM 0 HZ2 LYS A 27 2.368 -7.975 8.849 1.00 4.31 H new ATOM 0 HZ3 LYS A 27 3.899 -8.403 8.254 1.00 4.31 H new ATOM 447 N ALA A 28 0.112 -3.198 7.746 1.00 0.69 N ATOM 448 CA ALA A 28 -1.093 -3.102 8.573 1.00 0.79 C ATOM 449 C ALA A 28 -2.286 -2.467 7.837 1.00 0.62 C ATOM 450 O ALA A 28 -3.406 -2.543 8.349 1.00 0.81 O ATOM 451 CB ALA A 28 -0.811 -2.355 9.882 1.00 1.11 C ATOM 0 H ALA A 28 0.849 -2.542 8.005 1.00 0.69 H new ATOM 0 HA ALA A 28 -1.378 -4.128 8.806 1.00 0.79 H new ATOM 0 HB1 ALA A 28 -1.725 -2.300 10.474 1.00 1.11 H new ATOM 0 HB2 ALA A 28 -0.045 -2.886 10.446 1.00 1.11 H new ATOM 0 HB3 ALA A 28 -0.463 -1.347 9.658 1.00 1.11 H new ATOM 457 N CYS A 29 -2.108 -1.906 6.635 1.00 0.42 N ATOM 458 CA CYS A 29 -3.172 -1.248 5.881 1.00 0.40 C ATOM 459 C CYS A 29 -3.868 -2.202 4.886 1.00 0.42 C ATOM 460 O CYS A 29 -4.909 -1.816 4.352 1.00 0.57 O ATOM 461 CB CYS A 29 -2.596 -0.059 5.096 1.00 0.38 C ATOM 462 SG CYS A 29 -1.643 1.127 6.096 1.00 0.50 S ATOM 0 H CYS A 29 -1.208 -1.898 6.156 1.00 0.42 H new ATOM 0 HA CYS A 29 -3.913 -0.913 6.607 1.00 0.40 H new ATOM 0 HB2 CYS A 29 -1.954 -0.442 4.303 1.00 0.38 H new ATOM 0 HB3 CYS A 29 -3.417 0.471 4.613 1.00 0.38 H new ATOM 467 N PHE A 30 -3.336 -3.412 4.645 1.00 0.45 N ATOM 468 CA PHE A 30 -3.896 -4.428 3.742 1.00 0.52 C ATOM 469 C PHE A 30 -5.424 -4.463 3.813 1.00 0.94 C ATOM 470 O PHE A 30 -6.093 -4.503 2.775 1.00 2.66 O ATOM 471 CB PHE A 30 -3.316 -5.820 4.061 1.00 0.99 C ATOM 472 CG PHE A 30 -4.005 -6.961 3.323 1.00 1.09 C ATOM 473 CD1 PHE A 30 -3.668 -7.253 1.990 1.00 1.61 C ATOM 474 CD2 PHE A 30 -5.052 -7.678 3.933 1.00 2.59 C ATOM 475 CE1 PHE A 30 -4.422 -8.179 1.246 1.00 1.61 C ATOM 476 CE2 PHE A 30 -5.787 -8.626 3.197 1.00 2.67 C ATOM 477 CZ PHE A 30 -5.497 -8.854 1.842 1.00 1.28 C ATOM 478 OXT PHE A 30 -5.940 -4.448 4.952 1.00 1.21 O ATOM 0 H PHE A 30 -2.472 -3.719 5.091 1.00 0.45 H new ATOM 0 HA PHE A 30 -3.613 -4.153 2.726 1.00 0.52 H new ATOM 0 HB2 PHE A 30 -2.255 -5.827 3.810 1.00 0.99 H new ATOM 0 HB3 PHE A 30 -3.391 -5.997 5.134 1.00 0.99 H new ATOM 0 HD1 PHE A 30 -2.822 -6.762 1.532 1.00 1.61 H new ATOM 0 HD2 PHE A 30 -5.292 -7.500 4.971 1.00 2.59 H new ATOM 0 HE1 PHE A 30 -4.172 -8.371 0.213 1.00 1.61 H new ATOM 0 HE2 PHE A 30 -6.579 -9.182 3.677 1.00 2.67 H new ATOM 0 HZ PHE A 30 -6.096 -9.543 1.265 1.00 1.28 H new TER 488 PHE A 30 HETATM 489 ZN ZN A 31 -0.953 2.498 4.358 1.00 0.61 ZN