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 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 K(o=0,f=-1.9!) USER MOD Single : A 4 ASN : amide:sc= -0.0111 X(o=-0.011,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0132) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.166 USER MOD Single : A 17 LYS NZ :NH3+ -147:sc= 1.16 (180deg=0.572) USER MOD Single : A 19 ASN :FLIP amide:sc= 0 F(o=-0.57,f=0) USER MOD Single : A 20 CYS SG : rot 70:sc= 1.22 USER MOD Single : A 23 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0179) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 8.247 9.178 -7.924 1.00 2.60 C HETATM 2 O ACE A 0 8.273 7.951 -7.944 1.00 3.34 O HETATM 3 CH3 ACE A 0 9.556 9.944 -7.929 1.00 3.13 C HETATM 0 H1 ACE A 0 9.599 10.585 -8.809 1.00 3.13 H new HETATM 0 H2 ACE A 0 9.622 10.557 -7.030 1.00 3.13 H new HETATM 0 H3 ACE A 0 10.389 9.241 -7.951 1.00 3.13 H new ATOM 7 N MET A 1 7.119 9.892 -8.029 1.00 2.15 N ATOM 8 CA MET A 1 5.771 9.371 -8.289 1.00 1.75 C ATOM 9 C MET A 1 5.490 8.032 -7.587 1.00 1.52 C ATOM 10 O MET A 1 5.027 7.070 -8.212 1.00 1.97 O ATOM 11 CB MET A 1 5.502 9.287 -9.807 1.00 2.23 C ATOM 12 CG MET A 1 5.515 10.622 -10.562 1.00 2.91 C ATOM 13 SD MET A 1 7.153 11.336 -10.862 1.00 4.68 S ATOM 14 CE MET A 1 6.842 12.185 -12.435 1.00 5.54 C ATOM 0 H MET A 1 7.123 10.907 -7.929 1.00 2.15 H new ATOM 0 HA MET A 1 5.071 10.083 -7.853 1.00 1.75 H new ATOM 0 HB2 MET A 1 6.249 8.631 -10.254 1.00 2.23 H new ATOM 0 HB3 MET A 1 4.532 8.814 -9.959 1.00 2.23 H new ATOM 0 HG2 MET A 1 5.019 10.481 -11.522 1.00 2.91 H new ATOM 0 HG3 MET A 1 4.922 11.343 -9.999 1.00 2.91 H new ATOM 0 HE1 MET A 1 7.754 12.682 -12.767 1.00 5.54 H new ATOM 0 HE2 MET A 1 6.531 11.458 -13.186 1.00 5.54 H new ATOM 0 HE3 MET A 1 6.054 12.926 -12.299 1.00 5.54 H new ATOM 24 N ASN A 2 5.732 7.957 -6.276 1.00 1.33 N ATOM 25 CA ASN A 2 5.529 6.703 -5.553 1.00 1.21 C ATOM 26 C ASN A 2 4.045 6.608 -5.191 1.00 1.10 C ATOM 27 O ASN A 2 3.393 7.645 -5.032 1.00 1.20 O ATOM 28 CB ASN A 2 6.399 6.628 -4.285 1.00 1.32 C ATOM 29 CG ASN A 2 7.693 5.876 -4.553 1.00 1.53 C ATOM 30 OD1 ASN A 2 7.677 4.681 -4.834 1.00 1.67 O ATOM 31 ND2 ASN A 2 8.831 6.543 -4.498 1.00 1.87 N ATOM 0 H ASN A 2 6.062 8.734 -5.704 1.00 1.33 H new ATOM 0 HA ASN A 2 5.826 5.867 -6.186 1.00 1.21 H new ATOM 0 HB2 ASN A 2 6.626 7.635 -3.936 1.00 1.32 H new ATOM 0 HB3 ASN A 2 5.845 6.132 -3.489 1.00 1.32 H new ATOM 0 HD21 ASN A 2 9.712 6.066 -4.690 1.00 1.87 H new ATOM 0 HD22 ASN A 2 8.830 7.536 -4.263 1.00 1.87 H new ATOM 38 N PRO A 3 3.485 5.389 -5.111 1.00 0.99 N ATOM 39 CA PRO A 3 2.071 5.194 -4.827 1.00 0.90 C ATOM 40 C PRO A 3 1.728 5.693 -3.427 1.00 0.81 C ATOM 41 O PRO A 3 2.614 5.945 -2.613 1.00 0.91 O ATOM 42 CB PRO A 3 1.821 3.692 -4.992 1.00 1.05 C ATOM 43 CG PRO A 3 3.189 3.057 -4.764 1.00 1.17 C ATOM 44 CD PRO A 3 4.158 4.112 -5.285 1.00 1.09 C ATOM 0 HA PRO A 3 1.431 5.764 -5.501 1.00 0.90 H new ATOM 0 HB2 PRO A 3 1.088 3.329 -4.271 1.00 1.05 H new ATOM 0 HB3 PRO A 3 1.434 3.459 -5.984 1.00 1.05 H new ATOM 0 HG2 PRO A 3 3.360 2.839 -3.710 1.00 1.17 H new ATOM 0 HG3 PRO A 3 3.291 2.116 -5.305 1.00 1.17 H new ATOM 0 HD2 PRO A 3 5.097 4.087 -4.733 1.00 1.09 H new ATOM 0 HD3 PRO A 3 4.400 3.937 -6.333 1.00 1.09 H new ATOM 52 N ASN A 4 0.438 5.811 -3.120 1.00 0.75 N ATOM 53 CA ASN A 4 -0.023 6.137 -1.775 1.00 0.72 C ATOM 54 C ASN A 4 -1.053 5.086 -1.394 1.00 0.59 C ATOM 55 O ASN A 4 -1.809 4.608 -2.246 1.00 0.71 O ATOM 56 CB ASN A 4 -0.574 7.574 -1.660 1.00 1.02 C ATOM 57 CG ASN A 4 0.463 8.669 -1.910 1.00 1.16 C ATOM 58 OD1 ASN A 4 0.888 9.379 -0.999 1.00 1.71 O ATOM 59 ND2 ASN A 4 0.889 8.844 -3.150 1.00 1.27 N ATOM 0 H ASN A 4 -0.315 5.683 -3.796 1.00 0.75 H new ATOM 0 HA ASN A 4 0.815 6.118 -1.079 1.00 0.72 H new ATOM 0 HB2 ASN A 4 -1.391 7.695 -2.371 1.00 1.02 H new ATOM 0 HB3 ASN A 4 -0.996 7.710 -0.664 1.00 1.02 H new ATOM 0 HD21 ASN A 4 1.574 9.571 -3.356 1.00 1.27 H new ATOM 0 HD22 ASN A 4 0.532 8.252 -3.900 1.00 1.27 H new ATOM 66 N CYS A 5 -1.048 4.727 -0.115 1.00 0.48 N ATOM 67 CA CYS A 5 -1.835 3.692 0.515 1.00 0.41 C ATOM 68 C CYS A 5 -3.289 3.996 0.214 1.00 0.44 C ATOM 69 O CYS A 5 -3.802 5.050 0.605 1.00 0.52 O ATOM 70 CB CYS A 5 -1.503 3.741 2.008 1.00 0.43 C ATOM 71 SG CYS A 5 -2.264 2.433 3.016 1.00 0.40 S ATOM 0 H CYS A 5 -0.440 5.196 0.557 1.00 0.48 H new ATOM 0 HA CYS A 5 -1.625 2.685 0.153 1.00 0.41 H new ATOM 0 HB2 CYS A 5 -0.421 3.684 2.125 1.00 0.43 H new ATOM 0 HB3 CYS A 5 -1.815 4.708 2.401 1.00 0.43 H new ATOM 76 N ALA A 6 -3.945 3.091 -0.504 1.00 0.63 N ATOM 77 CA ALA A 6 -5.356 3.242 -0.809 1.00 0.87 C ATOM 78 C ALA A 6 -6.219 3.211 0.464 1.00 0.80 C ATOM 79 O ALA A 6 -7.397 3.569 0.389 1.00 1.00 O ATOM 80 CB ALA A 6 -5.769 2.179 -1.828 1.00 1.16 C ATOM 0 H ALA A 6 -3.519 2.246 -0.884 1.00 0.63 H new ATOM 0 HA ALA A 6 -5.525 4.223 -1.254 1.00 0.87 H new ATOM 0 HB1 ALA A 6 -6.828 2.289 -2.060 1.00 1.16 H new ATOM 0 HB2 ALA A 6 -5.184 2.302 -2.739 1.00 1.16 H new ATOM 0 HB3 ALA A 6 -5.590 1.187 -1.412 1.00 1.16 H new ATOM 86 N ARG A 7 -5.674 2.844 1.635 1.00 0.64 N ATOM 87 CA ARG A 7 -6.407 2.889 2.894 1.00 0.64 C ATOM 88 C ARG A 7 -6.133 4.214 3.583 1.00 0.81 C ATOM 89 O ARG A 7 -7.055 5.020 3.690 1.00 1.30 O ATOM 90 CB ARG A 7 -6.049 1.681 3.781 1.00 0.55 C ATOM 91 CG ARG A 7 -7.003 1.439 4.951 1.00 0.81 C ATOM 92 CD ARG A 7 -8.440 1.151 4.474 1.00 2.43 C ATOM 93 NE ARG A 7 -9.351 2.239 4.856 1.00 3.11 N ATOM 94 CZ ARG A 7 -9.719 2.495 6.113 1.00 3.45 C ATOM 95 NH1 ARG A 7 -9.614 1.559 7.045 1.00 3.53 N ATOM 96 NH2 ARG A 7 -10.165 3.696 6.441 1.00 4.58 N ATOM 0 H ARG A 7 -4.715 2.510 1.727 1.00 0.64 H new ATOM 0 HA ARG A 7 -7.478 2.821 2.700 1.00 0.64 H new ATOM 0 HB2 ARG A 7 -6.025 0.786 3.159 1.00 0.55 H new ATOM 0 HB3 ARG A 7 -5.042 1.823 4.175 1.00 0.55 H new ATOM 0 HG2 ARG A 7 -6.643 0.599 5.545 1.00 0.81 H new ATOM 0 HG3 ARG A 7 -7.006 2.312 5.603 1.00 0.81 H new ATOM 0 HD2 ARG A 7 -8.449 1.028 3.391 1.00 2.43 H new ATOM 0 HD3 ARG A 7 -8.788 0.212 4.905 1.00 2.43 H new ATOM 0 HE ARG A 7 -9.724 2.834 4.116 1.00 3.11 H new ATOM 0 HH11 ARG A 7 -9.250 0.637 6.803 1.00 3.53 H new ATOM 0 HH12 ARG A 7 -9.897 1.760 8.004 1.00 3.53 H new ATOM 0 HH21 ARG A 7 -10.228 4.428 5.733 1.00 4.58 H new ATOM 0 HH22 ARG A 7 -10.446 3.891 7.402 1.00 4.58 H new ATOM 110 N CYS A 8 -4.916 4.434 4.080 1.00 0.57 N ATOM 111 CA CYS A 8 -4.672 5.497 5.042 1.00 0.71 C ATOM 112 C CYS A 8 -4.425 6.848 4.351 1.00 0.64 C ATOM 113 O CYS A 8 -4.590 7.889 4.989 1.00 0.73 O ATOM 114 CB CYS A 8 -3.492 5.075 5.920 1.00 0.76 C ATOM 115 SG CYS A 8 -1.998 5.146 4.911 1.00 0.66 S ATOM 0 H CYS A 8 -4.090 3.890 3.831 1.00 0.57 H new ATOM 0 HA CYS A 8 -5.555 5.645 5.663 1.00 0.71 H new ATOM 0 HB2 CYS A 8 -3.402 5.736 6.782 1.00 0.76 H new ATOM 0 HB3 CYS A 8 -3.645 4.067 6.306 1.00 0.76 H new ATOM 120 N GLY A 9 -3.964 6.838 3.094 1.00 0.63 N ATOM 121 CA GLY A 9 -3.586 8.013 2.323 1.00 0.65 C ATOM 122 C GLY A 9 -2.090 8.349 2.319 1.00 0.52 C ATOM 123 O GLY A 9 -1.723 9.342 1.692 1.00 0.63 O ATOM 0 H GLY A 9 -3.842 5.971 2.571 1.00 0.63 H new ATOM 0 HA2 GLY A 9 -3.911 7.869 1.292 1.00 0.65 H new ATOM 0 HA3 GLY A 9 -4.132 8.872 2.712 1.00 0.65 H new ATOM 127 N LYS A 10 -1.211 7.617 3.015 1.00 0.46 N ATOM 128 CA LYS A 10 0.211 7.989 3.123 1.00 0.58 C ATOM 129 C LYS A 10 1.036 7.276 2.049 1.00 0.57 C ATOM 130 O LYS A 10 0.623 6.218 1.577 1.00 0.52 O ATOM 131 CB LYS A 10 0.708 7.664 4.538 1.00 0.83 C ATOM 132 CG LYS A 10 -0.065 8.445 5.617 1.00 0.97 C ATOM 133 CD LYS A 10 0.714 9.661 6.133 1.00 1.79 C ATOM 134 CE LYS A 10 -0.096 10.553 7.082 1.00 2.98 C ATOM 135 NZ LYS A 10 -0.648 9.818 8.236 1.00 3.71 N ATOM 0 H LYS A 10 -1.457 6.762 3.514 1.00 0.46 H new ATOM 0 HA LYS A 10 0.328 9.059 2.954 1.00 0.58 H new ATOM 0 HB2 LYS A 10 0.605 6.595 4.721 1.00 0.83 H new ATOM 0 HB3 LYS A 10 1.770 7.899 4.612 1.00 0.83 H new ATOM 0 HG2 LYS A 10 -1.019 8.776 5.208 1.00 0.97 H new ATOM 0 HG3 LYS A 10 -0.289 7.780 6.451 1.00 0.97 H new ATOM 0 HD2 LYS A 10 1.610 9.316 6.649 1.00 1.79 H new ATOM 0 HD3 LYS A 10 1.046 10.257 5.283 1.00 1.79 H new ATOM 0 HE2 LYS A 10 0.540 11.361 7.444 1.00 2.98 H new ATOM 0 HE3 LYS A 10 -0.913 11.015 6.528 1.00 2.98 H new ATOM 0 HZ1 LYS A 10 -1.156 10.479 8.858 1.00 3.71 H new ATOM 0 HZ2 LYS A 10 -1.305 9.086 7.899 1.00 3.71 H new ATOM 0 HZ3 LYS A 10 0.127 9.371 8.766 1.00 3.71 H new ATOM 149 N ILE A 11 2.170 7.846 1.626 1.00 0.67 N ATOM 150 CA ILE A 11 2.998 7.285 0.549 1.00 0.68 C ATOM 151 C ILE A 11 3.436 5.839 0.844 1.00 0.61 C ATOM 152 O ILE A 11 3.615 5.472 2.006 1.00 0.62 O ATOM 153 CB ILE A 11 4.146 8.251 0.178 1.00 0.75 C ATOM 154 CG1 ILE A 11 4.492 8.139 -1.321 1.00 0.86 C ATOM 155 CG2 ILE A 11 5.389 8.072 1.065 1.00 0.90 C ATOM 156 CD1 ILE A 11 5.408 9.260 -1.814 1.00 1.32 C ATOM 0 H ILE A 11 2.541 8.710 2.020 1.00 0.67 H new ATOM 0 HA ILE A 11 2.388 7.196 -0.350 1.00 0.68 H new ATOM 0 HB ILE A 11 3.786 9.262 0.370 1.00 0.75 H new ATOM 0 HG12 ILE A 11 4.973 7.178 -1.505 1.00 0.86 H new ATOM 0 HG13 ILE A 11 3.570 8.150 -1.902 1.00 0.86 H new ATOM 0 HG21 ILE A 11 6.161 8.777 0.757 1.00 0.90 H new ATOM 0 HG22 ILE A 11 5.123 8.257 2.106 1.00 0.90 H new ATOM 0 HG23 ILE A 11 5.766 7.054 0.962 1.00 0.90 H new ATOM 0 HD11 ILE A 11 5.613 9.122 -2.876 1.00 1.32 H new ATOM 0 HD12 ILE A 11 4.920 10.223 -1.660 1.00 1.32 H new ATOM 0 HD13 ILE A 11 6.345 9.235 -1.258 1.00 1.32 H new ATOM 168 N VAL A 12 3.665 5.049 -0.201 1.00 0.60 N ATOM 169 CA VAL A 12 4.000 3.631 -0.188 1.00 0.51 C ATOM 170 C VAL A 12 5.295 3.496 -0.993 1.00 0.47 C ATOM 171 O VAL A 12 5.380 4.000 -2.115 1.00 0.96 O ATOM 172 CB VAL A 12 2.811 2.847 -0.792 1.00 0.68 C ATOM 173 CG1 VAL A 12 3.103 1.399 -1.215 1.00 0.79 C ATOM 174 CG2 VAL A 12 1.619 2.834 0.173 1.00 0.87 C ATOM 0 H VAL A 12 3.617 5.414 -1.152 1.00 0.60 H new ATOM 0 HA VAL A 12 4.164 3.223 0.809 1.00 0.51 H new ATOM 0 HB VAL A 12 2.588 3.394 -1.708 1.00 0.68 H new ATOM 0 HG11 VAL A 12 2.198 0.950 -1.623 1.00 0.79 H new ATOM 0 HG12 VAL A 12 3.886 1.392 -1.974 1.00 0.79 H new ATOM 0 HG13 VAL A 12 3.433 0.826 -0.348 1.00 0.79 H new ATOM 0 HG21 VAL A 12 0.795 2.277 -0.274 1.00 0.87 H new ATOM 0 HG22 VAL A 12 1.913 2.358 1.109 1.00 0.87 H new ATOM 0 HG23 VAL A 12 1.300 3.857 0.371 1.00 0.87 H new ATOM 184 N TYR A 13 6.316 2.858 -0.423 1.00 0.47 N ATOM 185 CA TYR A 13 7.633 2.710 -1.044 1.00 0.53 C ATOM 186 C TYR A 13 7.654 1.445 -1.928 1.00 0.84 C ATOM 187 O TYR A 13 6.713 0.655 -1.872 1.00 1.26 O ATOM 188 CB TYR A 13 8.663 2.693 0.100 1.00 0.65 C ATOM 189 CG TYR A 13 8.707 3.998 0.882 1.00 0.81 C ATOM 190 CD1 TYR A 13 7.819 4.219 1.951 1.00 2.03 C ATOM 191 CD2 TYR A 13 9.613 5.012 0.525 1.00 1.47 C ATOM 192 CE1 TYR A 13 7.811 5.440 2.640 1.00 2.40 C ATOM 193 CE2 TYR A 13 9.621 6.237 1.215 1.00 1.57 C ATOM 194 CZ TYR A 13 8.712 6.460 2.268 1.00 1.61 C ATOM 195 OH TYR A 13 8.704 7.653 2.918 1.00 2.05 O ATOM 0 H TYR A 13 6.251 2.423 0.497 1.00 0.47 H new ATOM 0 HA TYR A 13 7.878 3.533 -1.715 1.00 0.53 H new ATOM 0 HB2 TYR A 13 8.427 1.876 0.781 1.00 0.65 H new ATOM 0 HB3 TYR A 13 9.651 2.489 -0.312 1.00 0.65 H new ATOM 0 HD1 TYR A 13 7.134 3.437 2.245 1.00 2.03 H new ATOM 0 HD2 TYR A 13 10.308 4.849 -0.285 1.00 1.47 H new ATOM 0 HE1 TYR A 13 7.118 5.599 3.453 1.00 2.40 H new ATOM 0 HE2 TYR A 13 10.325 7.008 0.938 1.00 1.57 H new ATOM 0 HH TYR A 13 9.389 8.239 2.535 1.00 2.05 H new ATOM 205 N PRO A 14 8.683 1.169 -2.753 1.00 0.84 N ATOM 206 CA PRO A 14 8.782 -0.116 -3.455 1.00 1.00 C ATOM 207 C PRO A 14 9.022 -1.287 -2.490 1.00 1.05 C ATOM 208 O PRO A 14 8.549 -2.403 -2.719 1.00 1.76 O ATOM 209 CB PRO A 14 9.910 0.040 -4.472 1.00 1.10 C ATOM 210 CG PRO A 14 10.759 1.165 -3.894 1.00 0.98 C ATOM 211 CD PRO A 14 9.762 2.054 -3.154 1.00 0.83 C ATOM 0 HA PRO A 14 7.844 -0.360 -3.954 1.00 1.00 H new ATOM 0 HB2 PRO A 14 10.483 -0.881 -4.579 1.00 1.10 H new ATOM 0 HB3 PRO A 14 9.527 0.294 -5.460 1.00 1.10 H new ATOM 0 HG2 PRO A 14 11.524 0.779 -3.220 1.00 0.98 H new ATOM 0 HG3 PRO A 14 11.276 1.716 -4.680 1.00 0.98 H new ATOM 0 HD2 PRO A 14 10.225 2.527 -2.288 1.00 0.83 H new ATOM 0 HD3 PRO A 14 9.396 2.854 -3.797 1.00 0.83 H new ATOM 219 N THR A 15 9.711 -1.018 -1.385 1.00 1.05 N ATOM 220 CA THR A 15 10.129 -1.938 -0.337 1.00 1.12 C ATOM 221 C THR A 15 8.970 -2.642 0.370 1.00 1.07 C ATOM 222 O THR A 15 9.186 -3.696 0.973 1.00 1.39 O ATOM 223 CB THR A 15 10.971 -1.141 0.690 1.00 1.22 C ATOM 224 OG1 THR A 15 10.743 0.256 0.565 1.00 2.29 O ATOM 225 CG2 THR A 15 12.458 -1.368 0.449 1.00 2.53 C ATOM 0 H THR A 15 10.017 -0.066 -1.184 1.00 1.05 H new ATOM 0 HA THR A 15 10.709 -2.732 -0.806 1.00 1.12 H new ATOM 0 HB THR A 15 10.675 -1.489 1.680 1.00 1.22 H new ATOM 0 HG1 THR A 15 11.285 0.736 1.225 1.00 2.29 H new ATOM 0 HG21 THR A 15 13.036 -0.801 1.179 1.00 2.53 H new ATOM 0 HG22 THR A 15 12.685 -2.429 0.551 1.00 2.53 H new ATOM 0 HG23 THR A 15 12.718 -1.037 -0.556 1.00 2.53 H new ATOM 233 N GLU A 16 7.753 -2.100 0.303 1.00 0.92 N ATOM 234 CA GLU A 16 6.661 -2.477 1.194 1.00 0.92 C ATOM 235 C GLU A 16 5.494 -3.185 0.497 1.00 1.10 C ATOM 236 O GLU A 16 4.617 -3.670 1.207 1.00 1.58 O ATOM 237 CB GLU A 16 6.160 -1.225 1.931 1.00 1.08 C ATOM 238 CG GLU A 16 5.462 -0.263 0.986 1.00 3.01 C ATOM 239 CD GLU A 16 4.787 0.819 1.787 1.00 3.73 C ATOM 240 OE1 GLU A 16 5.485 1.777 2.189 1.00 4.55 O ATOM 241 OE2 GLU A 16 3.578 0.680 2.014 1.00 4.41 O ATOM 0 H GLU A 16 7.498 -1.383 -0.376 1.00 0.92 H new ATOM 0 HA GLU A 16 7.066 -3.207 1.894 1.00 0.92 H new ATOM 0 HB2 GLU A 16 5.473 -1.519 2.724 1.00 1.08 H new ATOM 0 HB3 GLU A 16 7.001 -0.722 2.408 1.00 1.08 H new ATOM 0 HG2 GLU A 16 6.183 0.175 0.296 1.00 3.01 H new ATOM 0 HG3 GLU A 16 4.728 -0.796 0.382 1.00 3.01 H new ATOM 248 N LYS A 17 5.441 -3.219 -0.846 1.00 1.10 N ATOM 249 CA LYS A 17 4.223 -3.493 -1.619 1.00 1.11 C ATOM 250 C LYS A 17 3.434 -4.705 -1.129 1.00 1.04 C ATOM 251 O LYS A 17 3.674 -5.835 -1.566 1.00 1.55 O ATOM 252 CB LYS A 17 4.523 -3.641 -3.125 1.00 1.47 C ATOM 253 CG LYS A 17 4.339 -2.356 -3.926 1.00 1.85 C ATOM 254 CD LYS A 17 5.566 -1.459 -3.945 1.00 1.95 C ATOM 255 CE LYS A 17 5.239 -0.093 -4.569 1.00 3.47 C ATOM 256 NZ LYS A 17 4.775 -0.215 -5.968 1.00 3.99 N ATOM 0 H LYS A 17 6.259 -3.054 -1.432 1.00 1.10 H new ATOM 0 HA LYS A 17 3.592 -2.619 -1.459 1.00 1.11 H new ATOM 0 HB2 LYS A 17 5.549 -3.989 -3.248 1.00 1.47 H new ATOM 0 HB3 LYS A 17 3.873 -4.411 -3.540 1.00 1.47 H new ATOM 0 HG2 LYS A 17 4.074 -2.614 -4.951 1.00 1.85 H new ATOM 0 HG3 LYS A 17 3.500 -1.798 -3.511 1.00 1.85 H new ATOM 0 HD2 LYS A 17 5.935 -1.320 -2.929 1.00 1.95 H new ATOM 0 HD3 LYS A 17 6.364 -1.940 -4.511 1.00 1.95 H new ATOM 0 HE2 LYS A 17 4.470 0.401 -3.975 1.00 3.47 H new ATOM 0 HE3 LYS A 17 6.125 0.541 -4.536 1.00 3.47 H new ATOM 0 HZ1 LYS A 17 5.086 0.616 -6.511 1.00 3.99 H new ATOM 0 HZ2 LYS A 17 5.175 -1.076 -6.393 1.00 3.99 H new ATOM 0 HZ3 LYS A 17 3.737 -0.271 -5.986 1.00 3.99 H new ATOM 270 N VAL A 18 2.424 -4.466 -0.297 1.00 0.68 N ATOM 271 CA VAL A 18 1.346 -5.395 -0.099 1.00 0.71 C ATOM 272 C VAL A 18 0.689 -5.590 -1.461 1.00 0.85 C ATOM 273 O VAL A 18 0.393 -4.615 -2.157 1.00 0.99 O ATOM 274 CB VAL A 18 0.381 -4.859 0.966 1.00 0.76 C ATOM 275 CG1 VAL A 18 -0.881 -5.713 1.101 1.00 1.57 C ATOM 276 CG2 VAL A 18 1.075 -4.828 2.330 1.00 1.73 C ATOM 0 H VAL A 18 2.342 -3.613 0.256 1.00 0.68 H new ATOM 0 HA VAL A 18 1.690 -6.359 0.275 1.00 0.71 H new ATOM 0 HB VAL A 18 0.091 -3.859 0.645 1.00 0.76 H new ATOM 0 HG11 VAL A 18 -1.528 -5.288 1.868 1.00 1.57 H new ATOM 0 HG12 VAL A 18 -1.411 -5.732 0.149 1.00 1.57 H new ATOM 0 HG13 VAL A 18 -0.604 -6.729 1.382 1.00 1.57 H new ATOM 0 HG21 VAL A 18 0.384 -4.446 3.081 1.00 1.73 H new ATOM 0 HG22 VAL A 18 1.387 -5.836 2.603 1.00 1.73 H new ATOM 0 HG23 VAL A 18 1.949 -4.179 2.279 1.00 1.73 H new ATOM 286 N ASN A 19 0.470 -6.845 -1.833 1.00 1.05 N ATOM 287 CA ASN A 19 -0.284 -7.230 -3.013 1.00 1.27 C ATOM 288 C ASN A 19 -1.711 -7.434 -2.515 1.00 1.20 C ATOM 289 O ASN A 19 -1.930 -7.882 -1.386 1.00 2.18 O ATOM 290 CB ASN A 19 0.273 -8.544 -3.599 1.00 2.27 C ATOM 291 CG ASN A 19 1.599 -8.432 -4.354 1.00 2.68 C ATOM 292 OD1 ASN A 19 2.410 -7.412 -4.115 1.00 3.67 O flip ATOM 293 ND2 ASN A 19 1.920 -9.290 -5.172 1.00 3.36 N flip ATOM 0 H ASN A 19 0.823 -7.643 -1.305 1.00 1.05 H new ATOM 0 HA ASN A 19 -0.226 -6.481 -3.803 1.00 1.27 H new ATOM 0 HB2 ASN A 19 0.401 -9.257 -2.784 1.00 2.27 H new ATOM 0 HB3 ASN A 19 -0.473 -8.962 -4.275 1.00 2.27 H new ATOM 0 HD21 ASN A 19 1.297 -10.076 -5.358 1.00 3.36 H new ATOM 0 HD22 ASN A 19 2.809 -9.216 -5.666 1.00 3.36 H new ATOM 300 N CYS A 20 -2.691 -7.039 -3.314 1.00 0.78 N ATOM 301 CA CYS A 20 -4.104 -7.067 -2.981 1.00 1.31 C ATOM 302 C CYS A 20 -4.867 -7.266 -4.294 1.00 1.19 C ATOM 303 O CYS A 20 -4.381 -7.982 -5.175 1.00 1.93 O ATOM 304 CB CYS A 20 -4.412 -5.758 -2.242 1.00 2.14 C ATOM 305 SG CYS A 20 -5.998 -5.783 -1.364 1.00 3.35 S ATOM 0 H CYS A 20 -2.514 -6.675 -4.250 1.00 0.78 H new ATOM 0 HA CYS A 20 -4.404 -7.879 -2.319 1.00 1.31 H new ATOM 0 HB2 CYS A 20 -3.613 -5.556 -1.528 1.00 2.14 H new ATOM 0 HB3 CYS A 20 -4.415 -4.937 -2.959 1.00 2.14 H new ATOM 0 HG CYS A 20 -5.918 -6.589 -0.347 1.00 3.35 H new ATOM 311 N LEU A 21 -6.036 -6.632 -4.427 1.00 1.42 N ATOM 312 CA LEU A 21 -6.868 -6.610 -5.629 1.00 1.27 C ATOM 313 C LEU A 21 -5.980 -6.358 -6.849 1.00 1.02 C ATOM 314 O LEU A 21 -5.700 -7.296 -7.595 1.00 1.69 O ATOM 315 CB LEU A 21 -8.011 -5.579 -5.516 1.00 1.57 C ATOM 316 CG LEU A 21 -9.255 -6.089 -4.758 1.00 1.76 C ATOM 317 CD1 LEU A 21 -9.008 -6.283 -3.258 1.00 2.13 C ATOM 318 CD2 LEU A 21 -10.400 -5.086 -4.927 1.00 2.53 C ATOM 0 H LEU A 21 -6.445 -6.096 -3.662 1.00 1.42 H new ATOM 0 HA LEU A 21 -7.353 -7.579 -5.745 1.00 1.27 H new ATOM 0 HB2 LEU A 21 -7.633 -4.689 -5.013 1.00 1.57 H new ATOM 0 HB3 LEU A 21 -8.311 -5.275 -6.519 1.00 1.57 H new ATOM 0 HG LEU A 21 -9.503 -7.061 -5.185 1.00 1.76 H new ATOM 0 HD11 LEU A 21 -9.921 -6.643 -2.783 1.00 2.13 H new ATOM 0 HD12 LEU A 21 -8.211 -7.012 -3.112 1.00 2.13 H new ATOM 0 HD13 LEU A 21 -8.717 -5.332 -2.811 1.00 2.13 H new ATOM 0 HD21 LEU A 21 -11.280 -5.444 -4.392 1.00 2.53 H new ATOM 0 HD22 LEU A 21 -10.099 -4.119 -4.524 1.00 2.53 H new ATOM 0 HD23 LEU A 21 -10.637 -4.980 -5.986 1.00 2.53 H new ATOM 330 N ASP A 22 -5.506 -5.121 -7.024 1.00 0.73 N ATOM 331 CA ASP A 22 -4.541 -4.723 -8.059 1.00 1.11 C ATOM 332 C ASP A 22 -3.777 -3.451 -7.629 1.00 1.11 C ATOM 333 O ASP A 22 -3.289 -2.686 -8.462 1.00 1.52 O ATOM 334 CB ASP A 22 -5.288 -4.569 -9.401 1.00 1.62 C ATOM 335 CG ASP A 22 -4.402 -4.181 -10.587 1.00 3.28 C ATOM 336 OD1 ASP A 22 -3.307 -4.766 -10.772 1.00 5.02 O ATOM 337 OD2 ASP A 22 -4.801 -3.271 -11.353 1.00 3.65 O ATOM 0 H ASP A 22 -5.791 -4.342 -6.431 1.00 0.73 H new ATOM 0 HA ASP A 22 -3.780 -5.492 -8.192 1.00 1.11 H new ATOM 0 HB2 ASP A 22 -5.789 -5.509 -9.632 1.00 1.62 H new ATOM 0 HB3 ASP A 22 -6.065 -3.814 -9.284 1.00 1.62 H new ATOM 342 N LYS A 23 -3.717 -3.163 -6.323 1.00 0.82 N ATOM 343 CA LYS A 23 -3.169 -1.922 -5.761 1.00 0.94 C ATOM 344 C LYS A 23 -2.437 -2.188 -4.460 1.00 0.65 C ATOM 345 O LYS A 23 -2.540 -3.279 -3.897 1.00 0.79 O ATOM 346 CB LYS A 23 -4.251 -0.844 -5.553 1.00 1.37 C ATOM 347 CG LYS A 23 -5.603 -1.380 -5.062 1.00 1.25 C ATOM 348 CD LYS A 23 -6.552 -0.231 -4.698 1.00 1.74 C ATOM 349 CE LYS A 23 -7.997 -0.724 -4.579 1.00 2.12 C ATOM 350 NZ LYS A 23 -8.610 -0.930 -5.904 1.00 2.30 N ATOM 0 H LYS A 23 -4.058 -3.805 -5.608 1.00 0.82 H new ATOM 0 HA LYS A 23 -2.459 -1.537 -6.493 1.00 0.94 H new ATOM 0 HB2 LYS A 23 -3.883 -0.112 -4.834 1.00 1.37 H new ATOM 0 HB3 LYS A 23 -4.405 -0.316 -6.494 1.00 1.37 H new ATOM 0 HG2 LYS A 23 -6.056 -1.998 -5.837 1.00 1.25 H new ATOM 0 HG3 LYS A 23 -5.450 -2.019 -4.193 1.00 1.25 H new ATOM 0 HD2 LYS A 23 -6.239 0.218 -3.755 1.00 1.74 H new ATOM 0 HD3 LYS A 23 -6.492 0.548 -5.458 1.00 1.74 H new ATOM 0 HE2 LYS A 23 -8.018 -1.658 -4.018 1.00 2.12 H new ATOM 0 HE3 LYS A 23 -8.584 0.000 -4.014 1.00 2.12 H new ATOM 0 HZ1 LYS A 23 -9.612 -1.182 -5.787 1.00 2.30 H new ATOM 0 HZ2 LYS A 23 -8.535 -0.055 -6.461 1.00 2.30 H new ATOM 0 HZ3 LYS A 23 -8.115 -1.699 -6.400 1.00 2.30 H new ATOM 364 N PHE A 24 -1.760 -1.149 -3.979 1.00 0.71 N ATOM 365 CA PHE A 24 -0.733 -1.242 -2.947 1.00 0.70 C ATOM 366 C PHE A 24 -1.158 -0.549 -1.658 1.00 0.59 C ATOM 367 O PHE A 24 -1.872 0.458 -1.677 1.00 0.68 O ATOM 368 CB PHE A 24 0.567 -0.604 -3.439 1.00 1.02 C ATOM 369 CG PHE A 24 1.050 -1.057 -4.799 1.00 1.55 C ATOM 370 CD1 PHE A 24 1.302 -2.419 -5.045 1.00 3.25 C ATOM 371 CD2 PHE A 24 1.288 -0.106 -5.808 1.00 1.76 C ATOM 372 CE1 PHE A 24 1.830 -2.817 -6.283 1.00 4.05 C ATOM 373 CE2 PHE A 24 1.807 -0.511 -7.047 1.00 2.30 C ATOM 374 CZ PHE A 24 2.082 -1.868 -7.285 1.00 3.23 C ATOM 0 H PHE A 24 -1.915 -0.195 -4.305 1.00 0.71 H new ATOM 0 HA PHE A 24 -0.583 -2.301 -2.740 1.00 0.70 H new ATOM 0 HB2 PHE A 24 0.432 0.477 -3.464 1.00 1.02 H new ATOM 0 HB3 PHE A 24 1.350 -0.811 -2.709 1.00 1.02 H new ATOM 0 HD1 PHE A 24 1.090 -3.156 -4.284 1.00 3.25 H new ATOM 0 HD2 PHE A 24 1.071 0.937 -5.629 1.00 1.76 H new ATOM 0 HE1 PHE A 24 2.044 -3.860 -6.465 1.00 4.05 H new ATOM 0 HE2 PHE A 24 1.995 0.221 -7.818 1.00 2.30 H new ATOM 0 HZ PHE A 24 2.486 -2.180 -8.237 1.00 3.23 H new ATOM 384 N TRP A 25 -0.724 -1.138 -0.545 1.00 0.51 N ATOM 385 CA TRP A 25 -1.054 -0.755 0.818 1.00 0.44 C ATOM 386 C TRP A 25 0.233 -0.812 1.641 1.00 0.48 C ATOM 387 O TRP A 25 1.155 -1.540 1.253 1.00 0.79 O ATOM 388 CB TRP A 25 -2.097 -1.753 1.352 1.00 0.37 C ATOM 389 CG TRP A 25 -3.188 -2.077 0.373 1.00 0.39 C ATOM 390 CD1 TRP A 25 -3.064 -2.934 -0.666 1.00 0.51 C ATOM 391 CD2 TRP A 25 -4.514 -1.493 0.239 1.00 0.49 C ATOM 392 NE1 TRP A 25 -4.161 -2.819 -1.484 1.00 0.71 N ATOM 393 CE2 TRP A 25 -5.119 -1.997 -0.946 1.00 0.65 C ATOM 394 CE3 TRP A 25 -5.268 -0.586 0.998 1.00 0.66 C ATOM 395 CZ2 TRP A 25 -6.408 -1.631 -1.349 1.00 0.85 C ATOM 396 CZ3 TRP A 25 -6.584 -0.239 0.631 1.00 0.87 C ATOM 397 CH2 TRP A 25 -7.155 -0.757 -0.543 1.00 0.92 C ATOM 0 H TRP A 25 -0.096 -1.941 -0.577 1.00 0.51 H new ATOM 0 HA TRP A 25 -1.469 0.251 0.873 1.00 0.44 H new ATOM 0 HB2 TRP A 25 -1.591 -2.676 1.635 1.00 0.37 H new ATOM 0 HB3 TRP A 25 -2.545 -1.345 2.258 1.00 0.37 H new ATOM 0 HD1 TRP A 25 -2.232 -3.604 -0.827 1.00 0.51 H new ATOM 0 HE1 TRP A 25 -4.253 -3.289 -2.385 1.00 0.71 H new ATOM 0 HE3 TRP A 25 -4.831 -0.144 1.882 1.00 0.66 H new ATOM 0 HZ2 TRP A 25 -6.823 -2.016 -2.269 1.00 0.85 H new ATOM 0 HZ3 TRP A 25 -7.157 0.429 1.257 1.00 0.87 H new ATOM 0 HH2 TRP A 25 -8.162 -0.485 -0.824 1.00 0.92 H new ATOM 408 N HIS A 26 0.241 -0.184 2.820 1.00 0.58 N ATOM 409 CA HIS A 26 1.220 -0.547 3.851 1.00 0.60 C ATOM 410 C HIS A 26 0.932 -1.951 4.355 1.00 0.44 C ATOM 411 O HIS A 26 -0.200 -2.432 4.259 1.00 0.39 O ATOM 412 CB HIS A 26 1.219 0.421 5.044 1.00 0.70 C ATOM 413 CG HIS A 26 1.647 1.803 4.662 1.00 0.86 C ATOM 414 ND1 HIS A 26 0.782 2.864 4.476 1.00 0.73 N ATOM 415 CD2 HIS A 26 2.902 2.172 4.276 1.00 1.04 C ATOM 416 CE1 HIS A 26 1.506 3.828 3.895 1.00 0.73 C ATOM 417 NE2 HIS A 26 2.788 3.443 3.767 1.00 0.91 N ATOM 0 H HIS A 26 -0.403 0.562 3.082 1.00 0.58 H new ATOM 0 HA HIS A 26 2.204 -0.493 3.385 1.00 0.60 H new ATOM 0 HB2 HIS A 26 0.219 0.460 5.475 1.00 0.70 H new ATOM 0 HB3 HIS A 26 1.885 0.039 5.818 1.00 0.70 H new ATOM 0 HD2 HIS A 26 3.804 1.583 4.355 1.00 1.04 H new ATOM 0 HE1 HIS A 26 1.115 4.782 3.574 1.00 0.73 H new ATOM 0 HE2 HIS A 26 3.543 3.997 3.363 1.00 0.91 H new ATOM 425 N LYS A 27 1.936 -2.552 5.001 1.00 0.46 N ATOM 426 CA LYS A 27 1.920 -3.887 5.596 1.00 0.51 C ATOM 427 C LYS A 27 0.607 -4.140 6.344 1.00 0.57 C ATOM 428 O LYS A 27 -0.067 -5.136 6.077 1.00 0.79 O ATOM 429 CB LYS A 27 3.163 -3.997 6.496 1.00 0.64 C ATOM 430 CG LYS A 27 3.518 -5.399 7.004 1.00 1.06 C ATOM 431 CD LYS A 27 4.568 -6.090 6.132 1.00 1.88 C ATOM 432 CE LYS A 27 5.079 -7.377 6.786 1.00 2.79 C ATOM 433 NZ LYS A 27 4.109 -8.483 6.683 1.00 3.89 N ATOM 0 H LYS A 27 2.836 -2.089 5.129 1.00 0.46 H new ATOM 0 HA LYS A 27 1.964 -4.663 4.832 1.00 0.51 H new ATOM 0 HB2 LYS A 27 4.019 -3.607 5.945 1.00 0.64 H new ATOM 0 HB3 LYS A 27 3.017 -3.348 7.360 1.00 0.64 H new ATOM 0 HG2 LYS A 27 3.889 -5.328 8.026 1.00 1.06 H new ATOM 0 HG3 LYS A 27 2.616 -6.010 7.034 1.00 1.06 H new ATOM 0 HD2 LYS A 27 4.138 -6.321 5.157 1.00 1.88 H new ATOM 0 HD3 LYS A 27 5.403 -5.411 5.959 1.00 1.88 H new ATOM 0 HE2 LYS A 27 6.016 -7.674 6.314 1.00 2.79 H new ATOM 0 HE3 LYS A 27 5.298 -7.186 7.837 1.00 2.79 H new ATOM 0 HZ1 LYS A 27 4.500 -9.331 7.140 1.00 3.89 H new ATOM 0 HZ2 LYS A 27 3.223 -8.213 7.156 1.00 3.89 H new ATOM 0 HZ3 LYS A 27 3.919 -8.686 5.681 1.00 3.89 H new ATOM 447 N ALA A 28 0.246 -3.247 7.271 1.00 0.63 N ATOM 448 CA ALA A 28 -0.969 -3.334 8.073 1.00 0.87 C ATOM 449 C ALA A 28 -2.198 -2.621 7.480 1.00 0.71 C ATOM 450 O ALA A 28 -3.263 -2.688 8.100 1.00 0.89 O ATOM 451 CB ALA A 28 -0.679 -2.809 9.481 1.00 1.23 C ATOM 0 H ALA A 28 0.808 -2.424 7.487 1.00 0.63 H new ATOM 0 HA ALA A 28 -1.242 -4.389 8.091 1.00 0.87 H new ATOM 0 HB1 ALA A 28 -1.584 -2.871 10.086 1.00 1.23 H new ATOM 0 HB2 ALA A 28 0.106 -3.411 9.939 1.00 1.23 H new ATOM 0 HB3 ALA A 28 -0.353 -1.771 9.422 1.00 1.23 H new ATOM 457 N CYS A 29 -2.096 -1.934 6.337 1.00 0.44 N ATOM 458 CA CYS A 29 -3.201 -1.193 5.722 1.00 0.41 C ATOM 459 C CYS A 29 -3.967 -2.017 4.666 1.00 0.47 C ATOM 460 O CYS A 29 -5.029 -1.563 4.242 1.00 0.62 O ATOM 461 CB CYS A 29 -2.667 0.106 5.096 1.00 0.39 C ATOM 462 SG CYS A 29 -2.305 1.402 6.337 1.00 0.60 S ATOM 0 H CYS A 29 -1.228 -1.877 5.805 1.00 0.44 H new ATOM 0 HA CYS A 29 -3.914 -0.963 6.514 1.00 0.41 H new ATOM 0 HB2 CYS A 29 -1.760 -0.114 4.534 1.00 0.39 H new ATOM 0 HB3 CYS A 29 -3.399 0.487 4.384 1.00 0.39 H new ATOM 467 N PHE A 30 -3.577 -3.273 4.406 1.00 0.51 N ATOM 468 CA PHE A 30 -4.116 -4.185 3.381 1.00 0.59 C ATOM 469 C PHE A 30 -5.617 -4.013 3.121 1.00 1.54 C ATOM 470 O PHE A 30 -6.051 -3.840 1.978 1.00 3.38 O ATOM 471 CB PHE A 30 -3.829 -5.628 3.832 1.00 0.96 C ATOM 472 CG PHE A 30 -4.586 -6.706 3.072 1.00 1.05 C ATOM 473 CD1 PHE A 30 -4.175 -7.097 1.784 1.00 1.65 C ATOM 474 CD2 PHE A 30 -5.719 -7.316 3.647 1.00 2.40 C ATOM 475 CE1 PHE A 30 -4.880 -8.087 1.082 1.00 1.69 C ATOM 476 CE2 PHE A 30 -6.438 -8.292 2.935 1.00 2.53 C ATOM 477 CZ PHE A 30 -6.021 -8.676 1.651 1.00 1.37 C ATOM 478 OXT PHE A 30 -6.374 -4.058 4.115 1.00 1.21 O ATOM 0 H PHE A 30 -2.826 -3.710 4.941 1.00 0.51 H new ATOM 0 HA PHE A 30 -3.624 -3.947 2.438 1.00 0.59 H new ATOM 0 HB2 PHE A 30 -2.760 -5.817 3.732 1.00 0.96 H new ATOM 0 HB3 PHE A 30 -4.070 -5.715 4.891 1.00 0.96 H new ATOM 0 HD1 PHE A 30 -3.311 -6.632 1.333 1.00 1.65 H new ATOM 0 HD2 PHE A 30 -6.036 -7.032 4.640 1.00 2.40 H new ATOM 0 HE1 PHE A 30 -4.545 -8.396 0.103 1.00 1.69 H new ATOM 0 HE2 PHE A 30 -7.312 -8.747 3.377 1.00 2.53 H new ATOM 0 HZ PHE A 30 -6.576 -9.422 1.102 1.00 1.37 H new TER 488 PHE A 30 HETATM 489 ZN ZN A 31 -1.179 2.980 5.007 1.00 0.59 ZN