USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=4 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=-0.00781 X(o=-0.0078,f=-0.5) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) 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= 0.18 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -1.12 K(o=-1.1,f=-6.4!) USER MOD Single : A 20 CYS SG : rot 180:sc= -0.032 USER MOD Single : A 23 LYS NZ :NH3+ -167:sc= -0.0255 (180deg=-0.24) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 7.081 8.474 -9.687 1.00 3.34 C HETATM 2 O ACE A 0 7.114 7.263 -9.899 1.00 4.36 O HETATM 3 CH3 ACE A 0 8.250 9.345 -10.119 1.00 3.77 C HETATM 0 H1 ACE A 0 7.902 10.096 -10.828 1.00 3.77 H new HETATM 0 H2 ACE A 0 8.677 9.840 -9.247 1.00 3.77 H new HETATM 0 H3 ACE A 0 9.011 8.724 -10.592 1.00 3.77 H new ATOM 7 N MET A 1 5.994 9.126 -9.261 1.00 2.55 N ATOM 8 CA MET A 1 4.655 8.571 -9.080 1.00 2.38 C ATOM 9 C MET A 1 4.685 7.199 -8.405 1.00 2.09 C ATOM 10 O MET A 1 4.401 6.179 -9.041 1.00 2.62 O ATOM 11 CB MET A 1 3.918 8.538 -10.433 1.00 2.89 C ATOM 12 CG MET A 1 3.667 9.935 -11.004 1.00 3.13 C ATOM 13 SD MET A 1 2.480 10.951 -10.080 1.00 4.33 S ATOM 14 CE MET A 1 0.899 10.239 -10.612 1.00 5.82 C ATOM 0 H MET A 1 6.032 10.116 -9.019 1.00 2.55 H new ATOM 0 HA MET A 1 4.102 9.222 -8.403 1.00 2.38 H new ATOM 0 HB2 MET A 1 4.503 7.958 -11.147 1.00 2.89 H new ATOM 0 HB3 MET A 1 2.965 8.024 -10.310 1.00 2.89 H new ATOM 0 HG2 MET A 1 4.617 10.467 -11.049 1.00 3.13 H new ATOM 0 HG3 MET A 1 3.311 9.832 -12.029 1.00 3.13 H new ATOM 0 HE1 MET A 1 0.080 10.766 -10.123 1.00 5.82 H new ATOM 0 HE2 MET A 1 0.801 10.338 -11.693 1.00 5.82 H new ATOM 0 HE3 MET A 1 0.865 9.184 -10.340 1.00 5.82 H new ATOM 24 N ASN A 2 4.963 7.156 -7.100 1.00 1.53 N ATOM 25 CA ASN A 2 4.929 5.884 -6.371 1.00 1.30 C ATOM 26 C ASN A 2 3.476 5.591 -5.968 1.00 1.22 C ATOM 27 O ASN A 2 2.648 6.513 -5.955 1.00 1.39 O ATOM 28 CB ASN A 2 5.853 5.928 -5.133 1.00 1.30 C ATOM 29 CG ASN A 2 7.147 5.178 -5.407 1.00 1.65 C ATOM 30 OD1 ASN A 2 7.340 4.041 -4.987 1.00 1.81 O ATOM 31 ND2 ASN A 2 8.077 5.761 -6.137 1.00 2.46 N ATOM 0 H ASN A 2 5.209 7.969 -6.535 1.00 1.53 H new ATOM 0 HA ASN A 2 5.297 5.084 -7.013 1.00 1.30 H new ATOM 0 HB2 ASN A 2 6.074 6.963 -4.873 1.00 1.30 H new ATOM 0 HB3 ASN A 2 5.344 5.486 -4.276 1.00 1.30 H new ATOM 0 HD21 ASN A 2 8.945 5.267 -6.347 1.00 2.46 H new ATOM 0 HD22 ASN A 2 7.929 6.706 -6.492 1.00 2.46 H new ATOM 38 N PRO A 3 3.121 4.330 -5.663 1.00 1.15 N ATOM 39 CA PRO A 3 1.791 4.001 -5.165 1.00 1.22 C ATOM 40 C PRO A 3 1.516 4.739 -3.848 1.00 0.87 C ATOM 41 O PRO A 3 2.439 5.210 -3.185 1.00 0.68 O ATOM 42 CB PRO A 3 1.764 2.474 -5.038 1.00 1.50 C ATOM 43 CG PRO A 3 3.229 2.039 -5.022 1.00 1.41 C ATOM 44 CD PRO A 3 3.943 3.136 -5.803 1.00 1.21 C ATOM 0 HA PRO A 3 0.993 4.324 -5.834 1.00 1.22 H new ATOM 0 HB2 PRO A 3 1.253 2.165 -4.126 1.00 1.50 H new ATOM 0 HB3 PRO A 3 1.229 2.020 -5.872 1.00 1.50 H new ATOM 0 HG2 PRO A 3 3.611 1.959 -4.004 1.00 1.41 H new ATOM 0 HG3 PRO A 3 3.362 1.064 -5.490 1.00 1.41 H new ATOM 0 HD2 PRO A 3 4.946 3.305 -5.410 1.00 1.21 H new ATOM 0 HD3 PRO A 3 4.054 2.859 -6.852 1.00 1.21 H new ATOM 52 N ASN A 4 0.251 4.862 -3.449 1.00 0.95 N ATOM 53 CA ASN A 4 -0.168 5.597 -2.253 1.00 0.62 C ATOM 54 C ASN A 4 -1.241 4.777 -1.560 1.00 0.43 C ATOM 55 O ASN A 4 -2.140 4.282 -2.234 1.00 0.60 O ATOM 56 CB ASN A 4 -0.701 6.992 -2.605 1.00 0.95 C ATOM 57 CG ASN A 4 0.399 8.041 -2.719 1.00 1.19 C ATOM 58 OD1 ASN A 4 0.654 8.782 -1.777 1.00 1.47 O ATOM 59 ND2 ASN A 4 1.080 8.148 -3.847 1.00 1.69 N ATOM 0 H ASN A 4 -0.529 4.445 -3.958 1.00 0.95 H new ATOM 0 HA ASN A 4 0.689 5.745 -1.596 1.00 0.62 H new ATOM 0 HB2 ASN A 4 -1.244 6.940 -3.549 1.00 0.95 H new ATOM 0 HB3 ASN A 4 -1.415 7.304 -1.843 1.00 0.95 H new ATOM 0 HD21 ASN A 4 1.818 8.847 -3.933 1.00 1.69 H new ATOM 0 HD22 ASN A 4 0.868 7.531 -4.631 1.00 1.69 H new ATOM 66 N CYS A 5 -1.121 4.613 -0.241 1.00 0.38 N ATOM 67 CA CYS A 5 -1.923 3.721 0.575 1.00 0.43 C ATOM 68 C CYS A 5 -3.390 4.062 0.374 1.00 0.45 C ATOM 69 O CYS A 5 -3.836 5.140 0.774 1.00 0.54 O ATOM 70 CB CYS A 5 -1.476 3.886 2.031 1.00 0.50 C ATOM 71 SG CYS A 5 -2.186 2.660 3.175 1.00 0.56 S ATOM 0 H CYS A 5 -0.428 5.125 0.305 1.00 0.38 H new ATOM 0 HA CYS A 5 -1.790 2.677 0.293 1.00 0.43 H new ATOM 0 HB2 CYS A 5 -0.389 3.820 2.075 1.00 0.50 H new ATOM 0 HB3 CYS A 5 -1.749 4.885 2.372 1.00 0.50 H new ATOM 76 N ALA A 6 -4.134 3.132 -0.221 1.00 0.57 N ATOM 77 CA ALA A 6 -5.569 3.259 -0.400 1.00 0.74 C ATOM 78 C ALA A 6 -6.339 3.249 0.935 1.00 0.64 C ATOM 79 O ALA A 6 -7.567 3.361 0.897 1.00 0.79 O ATOM 80 CB ALA A 6 -6.046 2.150 -1.347 1.00 1.01 C ATOM 0 H ALA A 6 -3.750 2.264 -0.594 1.00 0.57 H new ATOM 0 HA ALA A 6 -5.781 4.232 -0.843 1.00 0.74 H new ATOM 0 HB1 ALA A 6 -7.123 2.233 -1.491 1.00 1.01 H new ATOM 0 HB2 ALA A 6 -5.543 2.251 -2.308 1.00 1.01 H new ATOM 0 HB3 ALA A 6 -5.811 1.177 -0.915 1.00 1.01 H new ATOM 86 N ARG A 7 -5.669 3.120 2.093 1.00 0.51 N ATOM 87 CA ARG A 7 -6.308 3.028 3.404 1.00 0.44 C ATOM 88 C ARG A 7 -5.863 4.119 4.378 1.00 0.54 C ATOM 89 O ARG A 7 -6.695 4.472 5.219 1.00 0.99 O ATOM 90 CB ARG A 7 -6.096 1.606 3.957 1.00 0.51 C ATOM 91 CG ARG A 7 -6.574 1.348 5.393 1.00 0.79 C ATOM 92 CD ARG A 7 -5.512 1.709 6.432 1.00 2.36 C ATOM 93 NE ARG A 7 -5.976 1.424 7.789 1.00 3.27 N ATOM 94 CZ ARG A 7 -5.200 1.047 8.806 1.00 4.68 C ATOM 95 NH1 ARG A 7 -3.884 0.913 8.661 1.00 5.61 N ATOM 96 NH2 ARG A 7 -5.766 0.794 9.975 1.00 5.66 N ATOM 0 H ARG A 7 -4.651 3.077 2.138 1.00 0.51 H new ATOM 0 HA ARG A 7 -7.376 3.209 3.282 1.00 0.44 H new ATOM 0 HB2 ARG A 7 -6.606 0.904 3.297 1.00 0.51 H new ATOM 0 HB3 ARG A 7 -5.032 1.376 3.906 1.00 0.51 H new ATOM 0 HG2 ARG A 7 -7.477 1.929 5.583 1.00 0.79 H new ATOM 0 HG3 ARG A 7 -6.842 0.297 5.501 1.00 0.79 H new ATOM 0 HD2 ARG A 7 -4.599 1.147 6.232 1.00 2.36 H new ATOM 0 HD3 ARG A 7 -5.261 2.766 6.346 1.00 2.36 H new ATOM 0 HE ARG A 7 -6.975 1.521 7.973 1.00 3.27 H new ATOM 0 HH11 ARG A 7 -3.449 1.100 7.758 1.00 5.61 H new ATOM 0 HH12 ARG A 7 -3.310 0.623 9.453 1.00 5.61 H new ATOM 0 HH21 ARG A 7 -6.776 0.889 10.084 1.00 5.66 H new ATOM 0 HH22 ARG A 7 -5.193 0.504 10.767 1.00 5.66 H new ATOM 110 N CYS A 8 -4.610 4.604 4.359 1.00 0.42 N ATOM 111 CA CYS A 8 -4.194 5.607 5.342 1.00 0.46 C ATOM 112 C CYS A 8 -4.118 6.976 4.655 1.00 0.52 C ATOM 113 O CYS A 8 -4.791 7.933 5.058 1.00 0.84 O ATOM 114 CB CYS A 8 -2.898 5.179 6.065 1.00 0.45 C ATOM 115 SG CYS A 8 -1.382 5.250 5.058 1.00 0.55 S ATOM 0 H CYS A 8 -3.889 4.325 3.693 1.00 0.42 H new ATOM 0 HA CYS A 8 -4.934 5.692 6.138 1.00 0.46 H new ATOM 0 HB2 CYS A 8 -2.763 5.815 6.940 1.00 0.45 H new ATOM 0 HB3 CYS A 8 -3.025 4.159 6.429 1.00 0.45 H new ATOM 120 N GLY A 9 -3.307 7.053 3.599 1.00 0.72 N ATOM 121 CA GLY A 9 -2.965 8.257 2.872 1.00 0.88 C ATOM 122 C GLY A 9 -1.471 8.472 2.618 1.00 0.73 C ATOM 123 O GLY A 9 -1.149 9.437 1.920 1.00 0.79 O ATOM 0 H GLY A 9 -2.851 6.226 3.214 1.00 0.72 H new ATOM 0 HA2 GLY A 9 -3.480 8.239 1.912 1.00 0.88 H new ATOM 0 HA3 GLY A 9 -3.349 9.115 3.424 1.00 0.88 H new ATOM 127 N LYS A 10 -0.547 7.633 3.112 1.00 0.63 N ATOM 128 CA LYS A 10 0.892 7.846 2.894 1.00 0.62 C ATOM 129 C LYS A 10 1.384 7.080 1.671 1.00 0.47 C ATOM 130 O LYS A 10 0.845 6.028 1.325 1.00 0.45 O ATOM 131 CB LYS A 10 1.715 7.446 4.132 1.00 0.77 C ATOM 132 CG LYS A 10 1.366 8.310 5.343 1.00 1.09 C ATOM 133 CD LYS A 10 2.538 8.533 6.303 1.00 1.50 C ATOM 134 CE LYS A 10 2.895 7.268 7.095 1.00 2.96 C ATOM 135 NZ LYS A 10 4.149 6.639 6.643 1.00 4.60 N ATOM 0 H LYS A 10 -0.770 6.804 3.663 1.00 0.63 H new ATOM 0 HA LYS A 10 1.034 8.912 2.717 1.00 0.62 H new ATOM 0 HB2 LYS A 10 1.532 6.398 4.368 1.00 0.77 H new ATOM 0 HB3 LYS A 10 2.778 7.542 3.910 1.00 0.77 H new ATOM 0 HG2 LYS A 10 1.005 9.278 4.995 1.00 1.09 H new ATOM 0 HG3 LYS A 10 0.547 7.841 5.888 1.00 1.09 H new ATOM 0 HD2 LYS A 10 3.410 8.862 5.737 1.00 1.50 H new ATOM 0 HD3 LYS A 10 2.287 9.335 6.998 1.00 1.50 H new ATOM 0 HE2 LYS A 10 2.982 7.520 8.152 1.00 2.96 H new ATOM 0 HE3 LYS A 10 2.081 6.548 7.005 1.00 2.96 H new ATOM 0 HZ1 LYS A 10 4.337 5.791 7.214 1.00 4.60 H new ATOM 0 HZ2 LYS A 10 4.061 6.370 5.642 1.00 4.60 H new ATOM 0 HZ3 LYS A 10 4.934 7.312 6.753 1.00 4.60 H new ATOM 149 N ILE A 11 2.419 7.608 1.022 1.00 0.47 N ATOM 150 CA ILE A 11 3.075 6.987 -0.121 1.00 0.46 C ATOM 151 C ILE A 11 3.570 5.575 0.237 1.00 0.45 C ATOM 152 O ILE A 11 4.063 5.341 1.345 1.00 0.63 O ATOM 153 CB ILE A 11 4.134 7.966 -0.676 1.00 0.61 C ATOM 154 CG1 ILE A 11 4.402 7.710 -2.169 1.00 0.82 C ATOM 155 CG2 ILE A 11 5.443 7.967 0.128 1.00 0.71 C ATOM 156 CD1 ILE A 11 5.057 8.917 -2.846 1.00 1.31 C ATOM 0 H ILE A 11 2.834 8.502 1.285 1.00 0.47 H new ATOM 0 HA ILE A 11 2.380 6.810 -0.942 1.00 0.46 H new ATOM 0 HB ILE A 11 3.708 8.963 -0.566 1.00 0.61 H new ATOM 0 HG12 ILE A 11 5.047 6.838 -2.278 1.00 0.82 H new ATOM 0 HG13 ILE A 11 3.463 7.477 -2.672 1.00 0.82 H new ATOM 0 HG21 ILE A 11 6.142 8.676 -0.316 1.00 0.71 H new ATOM 0 HG22 ILE A 11 5.237 8.257 1.158 1.00 0.71 H new ATOM 0 HG23 ILE A 11 5.880 6.969 0.113 1.00 0.71 H new ATOM 0 HD11 ILE A 11 5.229 8.694 -3.899 1.00 1.31 H new ATOM 0 HD12 ILE A 11 4.400 9.783 -2.761 1.00 1.31 H new ATOM 0 HD13 ILE A 11 6.009 9.134 -2.361 1.00 1.31 H new ATOM 168 N VAL A 12 3.498 4.627 -0.690 1.00 0.43 N ATOM 169 CA VAL A 12 3.912 3.237 -0.536 1.00 0.44 C ATOM 170 C VAL A 12 5.240 3.113 -1.280 1.00 0.52 C ATOM 171 O VAL A 12 5.330 3.447 -2.458 1.00 1.09 O ATOM 172 CB VAL A 12 2.813 2.299 -1.087 1.00 0.54 C ATOM 173 CG1 VAL A 12 3.244 0.825 -1.093 1.00 0.68 C ATOM 174 CG2 VAL A 12 1.510 2.404 -0.281 1.00 0.64 C ATOM 0 H VAL A 12 3.129 4.818 -1.621 1.00 0.43 H new ATOM 0 HA VAL A 12 4.049 2.946 0.505 1.00 0.44 H new ATOM 0 HB VAL A 12 2.646 2.632 -2.111 1.00 0.54 H new ATOM 0 HG11 VAL A 12 2.435 0.211 -1.489 1.00 0.68 H new ATOM 0 HG12 VAL A 12 4.129 0.707 -1.718 1.00 0.68 H new ATOM 0 HG13 VAL A 12 3.474 0.509 -0.076 1.00 0.68 H new ATOM 0 HG21 VAL A 12 0.766 1.728 -0.703 1.00 0.64 H new ATOM 0 HG22 VAL A 12 1.701 2.131 0.757 1.00 0.64 H new ATOM 0 HG23 VAL A 12 1.137 3.427 -0.324 1.00 0.64 H new ATOM 184 N TYR A 13 6.289 2.701 -0.569 1.00 0.45 N ATOM 185 CA TYR A 13 7.598 2.410 -1.148 1.00 0.53 C ATOM 186 C TYR A 13 7.692 0.910 -1.439 1.00 0.51 C ATOM 187 O TYR A 13 6.955 0.136 -0.819 1.00 0.56 O ATOM 188 CB TYR A 13 8.683 2.840 -0.147 1.00 0.76 C ATOM 189 CG TYR A 13 9.018 4.321 -0.092 1.00 1.17 C ATOM 190 CD1 TYR A 13 8.260 5.297 -0.775 1.00 2.64 C ATOM 191 CD2 TYR A 13 10.158 4.715 0.633 1.00 1.83 C ATOM 192 CE1 TYR A 13 8.661 6.642 -0.762 1.00 3.03 C ATOM 193 CE2 TYR A 13 10.568 6.057 0.645 1.00 2.18 C ATOM 194 CZ TYR A 13 9.832 7.024 -0.072 1.00 2.26 C ATOM 195 OH TYR A 13 10.250 8.318 -0.071 1.00 2.84 O ATOM 0 H TYR A 13 6.252 2.558 0.440 1.00 0.45 H new ATOM 0 HA TYR A 13 7.739 2.955 -2.081 1.00 0.53 H new ATOM 0 HB2 TYR A 13 8.370 2.526 0.849 1.00 0.76 H new ATOM 0 HB3 TYR A 13 9.597 2.294 -0.381 1.00 0.76 H new ATOM 0 HD1 TYR A 13 7.368 5.007 -1.310 1.00 2.64 H new ATOM 0 HD2 TYR A 13 10.722 3.978 1.185 1.00 1.83 H new ATOM 0 HE1 TYR A 13 8.073 7.385 -1.280 1.00 3.03 H new ATOM 0 HE2 TYR A 13 11.446 6.349 1.202 1.00 2.18 H new ATOM 0 HH TYR A 13 11.073 8.396 0.456 1.00 2.84 H new ATOM 205 N PRO A 14 8.622 0.458 -2.304 1.00 0.63 N ATOM 206 CA PRO A 14 8.779 -0.958 -2.622 1.00 0.79 C ATOM 207 C PRO A 14 9.064 -1.821 -1.390 1.00 0.93 C ATOM 208 O PRO A 14 8.632 -2.972 -1.354 1.00 1.82 O ATOM 209 CB PRO A 14 9.873 -1.047 -3.693 1.00 1.09 C ATOM 210 CG PRO A 14 10.625 0.276 -3.565 1.00 1.01 C ATOM 211 CD PRO A 14 9.546 1.252 -3.101 1.00 0.82 C ATOM 0 HA PRO A 14 7.845 -1.369 -3.004 1.00 0.79 H new ATOM 0 HB2 PRO A 14 10.531 -1.898 -3.521 1.00 1.09 H new ATOM 0 HB3 PRO A 14 9.447 -1.169 -4.689 1.00 1.09 H new ATOM 0 HG2 PRO A 14 11.441 0.207 -2.845 1.00 1.01 H new ATOM 0 HG3 PRO A 14 11.063 0.583 -4.515 1.00 1.01 H new ATOM 0 HD2 PRO A 14 9.976 2.062 -2.512 1.00 0.82 H new ATOM 0 HD3 PRO A 14 9.039 1.710 -3.950 1.00 0.82 H new ATOM 219 N THR A 15 9.687 -1.256 -0.356 1.00 0.88 N ATOM 220 CA THR A 15 9.921 -1.865 0.947 1.00 1.17 C ATOM 221 C THR A 15 8.632 -2.361 1.615 1.00 1.13 C ATOM 222 O THR A 15 8.690 -3.300 2.403 1.00 1.55 O ATOM 223 CB THR A 15 10.653 -0.851 1.861 1.00 1.45 C ATOM 224 OG1 THR A 15 10.663 0.463 1.311 1.00 2.40 O ATOM 225 CG2 THR A 15 12.110 -1.256 2.083 1.00 2.13 C ATOM 0 H THR A 15 10.061 -0.309 -0.411 1.00 0.88 H new ATOM 0 HA THR A 15 10.543 -2.747 0.792 1.00 1.17 H new ATOM 0 HB THR A 15 10.101 -0.854 2.801 1.00 1.45 H new ATOM 0 HG1 THR A 15 11.133 1.069 1.921 1.00 2.40 H new ATOM 0 HG21 THR A 15 12.597 -0.525 2.728 1.00 2.13 H new ATOM 0 HG22 THR A 15 12.147 -2.238 2.555 1.00 2.13 H new ATOM 0 HG23 THR A 15 12.627 -1.295 1.124 1.00 2.13 H new ATOM 233 N GLU A 16 7.473 -1.767 1.315 1.00 0.78 N ATOM 234 CA GLU A 16 6.232 -1.987 2.054 1.00 0.82 C ATOM 235 C GLU A 16 5.038 -2.236 1.113 1.00 0.83 C ATOM 236 O GLU A 16 3.900 -2.314 1.570 1.00 1.32 O ATOM 237 CB GLU A 16 6.059 -0.809 3.034 1.00 0.86 C ATOM 238 CG GLU A 16 4.933 -1.038 4.053 1.00 1.50 C ATOM 239 CD GLU A 16 4.984 -0.123 5.276 1.00 2.16 C ATOM 240 OE1 GLU A 16 5.442 1.032 5.169 1.00 3.17 O ATOM 241 OE2 GLU A 16 4.506 -0.555 6.350 1.00 2.91 O ATOM 0 H GLU A 16 7.372 -1.111 0.540 1.00 0.78 H new ATOM 0 HA GLU A 16 6.278 -2.905 2.640 1.00 0.82 H new ATOM 0 HB2 GLU A 16 6.996 -0.646 3.566 1.00 0.86 H new ATOM 0 HB3 GLU A 16 5.851 0.099 2.469 1.00 0.86 H new ATOM 0 HG2 GLU A 16 3.975 -0.900 3.552 1.00 1.50 H new ATOM 0 HG3 GLU A 16 4.971 -2.074 4.389 1.00 1.50 H new ATOM 248 N LYS A 17 5.288 -2.404 -0.192 1.00 0.66 N ATOM 249 CA LYS A 17 4.291 -2.750 -1.206 1.00 0.69 C ATOM 250 C LYS A 17 3.488 -3.980 -0.786 1.00 0.79 C ATOM 251 O LYS A 17 4.006 -5.098 -0.872 1.00 1.43 O ATOM 252 CB LYS A 17 4.985 -3.009 -2.559 1.00 1.04 C ATOM 253 CG LYS A 17 5.127 -1.750 -3.425 1.00 1.52 C ATOM 254 CD LYS A 17 5.840 -2.034 -4.761 1.00 1.75 C ATOM 255 CE LYS A 17 5.016 -2.987 -5.631 1.00 2.67 C ATOM 256 NZ LYS A 17 5.493 -3.060 -7.023 1.00 3.25 N ATOM 0 H LYS A 17 6.225 -2.298 -0.582 1.00 0.66 H new ATOM 0 HA LYS A 17 3.602 -1.912 -1.309 1.00 0.69 H new ATOM 0 HB2 LYS A 17 5.974 -3.428 -2.376 1.00 1.04 H new ATOM 0 HB3 LYS A 17 4.418 -3.758 -3.112 1.00 1.04 H new ATOM 0 HG2 LYS A 17 4.139 -1.336 -3.625 1.00 1.52 H new ATOM 0 HG3 LYS A 17 5.684 -0.993 -2.873 1.00 1.52 H new ATOM 0 HD2 LYS A 17 6.005 -1.098 -5.296 1.00 1.75 H new ATOM 0 HD3 LYS A 17 6.821 -2.468 -4.569 1.00 1.75 H new ATOM 0 HE2 LYS A 17 5.042 -3.984 -5.192 1.00 2.67 H new ATOM 0 HE3 LYS A 17 3.975 -2.664 -5.627 1.00 2.67 H new ATOM 0 HZ1 LYS A 17 4.896 -3.720 -7.561 1.00 3.25 H new ATOM 0 HZ2 LYS A 17 5.443 -2.116 -7.457 1.00 3.25 H new ATOM 0 HZ3 LYS A 17 6.477 -3.395 -7.036 1.00 3.25 H new ATOM 270 N VAL A 18 2.236 -3.805 -0.375 1.00 0.55 N ATOM 271 CA VAL A 18 1.223 -4.808 -0.308 1.00 0.71 C ATOM 272 C VAL A 18 0.276 -4.531 -1.456 1.00 1.16 C ATOM 273 O VAL A 18 -0.386 -3.503 -1.470 1.00 1.70 O ATOM 274 CB VAL A 18 0.517 -4.825 1.053 1.00 0.78 C ATOM 275 CG1 VAL A 18 -0.669 -5.803 1.059 1.00 1.45 C ATOM 276 CG2 VAL A 18 1.460 -5.222 2.177 1.00 1.86 C ATOM 0 H VAL A 18 1.898 -2.894 -0.064 1.00 0.55 H new ATOM 0 HA VAL A 18 1.652 -5.806 -0.402 1.00 0.71 H new ATOM 0 HB VAL A 18 0.162 -3.808 1.219 1.00 0.78 H new ATOM 0 HG11 VAL A 18 -1.146 -5.790 2.039 1.00 1.45 H new ATOM 0 HG12 VAL A 18 -1.391 -5.504 0.299 1.00 1.45 H new ATOM 0 HG13 VAL A 18 -0.311 -6.810 0.843 1.00 1.45 H new ATOM 0 HG21 VAL A 18 0.919 -5.221 3.123 1.00 1.86 H new ATOM 0 HG22 VAL A 18 1.855 -6.220 1.985 1.00 1.86 H new ATOM 0 HG23 VAL A 18 2.284 -4.510 2.229 1.00 1.86 H new ATOM 286 N ASN A 19 0.232 -5.399 -2.451 1.00 1.29 N ATOM 287 CA ASN A 19 -0.583 -5.263 -3.631 1.00 1.66 C ATOM 288 C ASN A 19 -0.973 -6.682 -3.979 1.00 1.34 C ATOM 289 O ASN A 19 -0.096 -7.461 -4.364 1.00 2.61 O ATOM 290 CB ASN A 19 0.176 -4.585 -4.782 1.00 3.18 C ATOM 291 CG ASN A 19 1.682 -4.563 -4.622 1.00 3.90 C ATOM 292 OD1 ASN A 19 2.312 -3.517 -4.545 1.00 5.66 O ATOM 293 ND2 ASN A 19 2.244 -5.747 -4.496 1.00 3.56 N ATOM 0 H ASN A 19 0.790 -6.253 -2.452 1.00 1.29 H new ATOM 0 HA ASN A 19 -1.449 -4.624 -3.458 1.00 1.66 H new ATOM 0 HB2 ASN A 19 -0.069 -5.097 -5.712 1.00 3.18 H new ATOM 0 HB3 ASN A 19 -0.180 -3.559 -4.879 1.00 3.18 H new ATOM 0 HD21 ASN A 19 3.247 -5.820 -4.326 1.00 3.56 H new ATOM 0 HD22 ASN A 19 1.676 -6.591 -4.568 1.00 3.56 H new ATOM 300 N CYS A 20 -2.241 -7.050 -3.791 1.00 0.79 N ATOM 301 CA CYS A 20 -2.702 -8.433 -3.947 1.00 1.79 C ATOM 302 C CYS A 20 -3.873 -8.539 -4.922 1.00 1.67 C ATOM 303 O CYS A 20 -4.541 -9.572 -5.009 1.00 2.59 O ATOM 304 CB CYS A 20 -3.031 -9.057 -2.576 1.00 2.97 C ATOM 305 SG CYS A 20 -1.713 -8.757 -1.356 1.00 4.04 S ATOM 0 H CYS A 20 -2.979 -6.398 -3.526 1.00 0.79 H new ATOM 0 HA CYS A 20 -1.886 -9.008 -4.385 1.00 1.79 H new ATOM 0 HB2 CYS A 20 -3.969 -8.644 -2.205 1.00 2.97 H new ATOM 0 HB3 CYS A 20 -3.180 -10.131 -2.693 1.00 2.97 H new ATOM 0 HG CYS A 20 -2.040 -9.300 -0.221 1.00 4.04 H new ATOM 311 N LEU A 21 -4.115 -7.460 -5.649 1.00 1.66 N ATOM 312 CA LEU A 21 -5.163 -7.219 -6.610 1.00 1.41 C ATOM 313 C LEU A 21 -4.701 -5.971 -7.376 1.00 1.17 C ATOM 314 O LEU A 21 -3.517 -5.631 -7.367 1.00 2.32 O ATOM 315 CB LEU A 21 -6.478 -6.982 -5.846 1.00 1.59 C ATOM 316 CG LEU A 21 -7.707 -7.255 -6.726 1.00 2.18 C ATOM 317 CD1 LEU A 21 -8.114 -8.728 -6.675 1.00 3.58 C ATOM 318 CD2 LEU A 21 -8.859 -6.366 -6.265 1.00 2.03 C ATOM 0 H LEU A 21 -3.509 -6.644 -5.565 1.00 1.66 H new ATOM 0 HA LEU A 21 -5.342 -8.046 -7.297 1.00 1.41 H new ATOM 0 HB2 LEU A 21 -6.509 -7.627 -4.968 1.00 1.59 H new ATOM 0 HB3 LEU A 21 -6.509 -5.953 -5.487 1.00 1.59 H new ATOM 0 HG LEU A 21 -7.455 -7.023 -7.761 1.00 2.18 H new ATOM 0 HD11 LEU A 21 -8.987 -8.886 -7.309 1.00 3.58 H new ATOM 0 HD12 LEU A 21 -7.290 -9.346 -7.031 1.00 3.58 H new ATOM 0 HD13 LEU A 21 -8.356 -9.003 -5.648 1.00 3.58 H new ATOM 0 HD21 LEU A 21 -9.735 -6.555 -6.886 1.00 2.03 H new ATOM 0 HD22 LEU A 21 -9.097 -6.589 -5.225 1.00 2.03 H new ATOM 0 HD23 LEU A 21 -8.569 -5.319 -6.355 1.00 2.03 H new ATOM 330 N ASP A 22 -5.626 -5.239 -7.979 1.00 0.97 N ATOM 331 CA ASP A 22 -5.425 -3.935 -8.603 1.00 1.05 C ATOM 332 C ASP A 22 -5.507 -2.842 -7.524 1.00 1.38 C ATOM 333 O ASP A 22 -6.221 -1.846 -7.672 1.00 2.47 O ATOM 334 CB ASP A 22 -6.526 -3.778 -9.655 1.00 1.44 C ATOM 335 CG ASP A 22 -6.346 -2.577 -10.578 1.00 2.50 C ATOM 336 OD1 ASP A 22 -5.384 -2.570 -11.379 1.00 3.45 O ATOM 337 OD2 ASP A 22 -7.232 -1.686 -10.599 1.00 3.39 O ATOM 0 H ASP A 22 -6.593 -5.555 -8.051 1.00 0.97 H new ATOM 0 HA ASP A 22 -4.448 -3.849 -9.078 1.00 1.05 H new ATOM 0 HB2 ASP A 22 -6.566 -4.684 -10.260 1.00 1.44 H new ATOM 0 HB3 ASP A 22 -7.487 -3.691 -9.148 1.00 1.44 H new ATOM 342 N LYS A 23 -4.871 -3.061 -6.369 1.00 0.92 N ATOM 343 CA LYS A 23 -4.870 -2.153 -5.224 1.00 1.44 C ATOM 344 C LYS A 23 -3.490 -2.206 -4.594 1.00 0.98 C ATOM 345 O LYS A 23 -2.880 -3.275 -4.600 1.00 0.76 O ATOM 346 CB LYS A 23 -5.908 -2.578 -4.173 1.00 2.28 C ATOM 347 CG LYS A 23 -7.370 -2.553 -4.634 1.00 2.12 C ATOM 348 CD LYS A 23 -7.884 -1.125 -4.888 1.00 2.05 C ATOM 349 CE LYS A 23 -9.332 -1.111 -5.389 1.00 2.53 C ATOM 350 NZ LYS A 23 -9.502 -1.906 -6.620 1.00 3.02 N ATOM 0 H LYS A 23 -4.324 -3.906 -6.203 1.00 0.92 H new ATOM 0 HA LYS A 23 -5.121 -1.148 -5.564 1.00 1.44 H new ATOM 0 HB2 LYS A 23 -5.668 -3.588 -3.840 1.00 2.28 H new ATOM 0 HB3 LYS A 23 -5.808 -1.925 -3.306 1.00 2.28 H new ATOM 0 HG2 LYS A 23 -7.469 -3.139 -5.548 1.00 2.12 H new ATOM 0 HG3 LYS A 23 -7.994 -3.031 -3.879 1.00 2.12 H new ATOM 0 HD2 LYS A 23 -7.815 -0.547 -3.967 1.00 2.05 H new ATOM 0 HD3 LYS A 23 -7.243 -0.635 -5.621 1.00 2.05 H new ATOM 0 HE2 LYS A 23 -9.988 -1.503 -4.612 1.00 2.53 H new ATOM 0 HE3 LYS A 23 -9.640 -0.082 -5.577 1.00 2.53 H new ATOM 0 HZ1 LYS A 23 -10.428 -1.695 -7.044 1.00 3.02 H new ATOM 0 HZ2 LYS A 23 -8.749 -1.665 -7.296 1.00 3.02 H new ATOM 0 HZ3 LYS A 23 -9.449 -2.919 -6.389 1.00 3.02 H new ATOM 364 N PHE A 24 -3.028 -1.091 -4.034 1.00 1.07 N ATOM 365 CA PHE A 24 -1.773 -1.002 -3.303 1.00 0.97 C ATOM 366 C PHE A 24 -2.015 -0.407 -1.914 1.00 0.82 C ATOM 367 O PHE A 24 -2.784 0.541 -1.739 1.00 0.87 O ATOM 368 CB PHE A 24 -0.703 -0.267 -4.124 1.00 1.20 C ATOM 369 CG PHE A 24 -1.195 0.877 -4.995 1.00 2.30 C ATOM 370 CD1 PHE A 24 -1.641 2.075 -4.408 1.00 3.97 C ATOM 371 CD2 PHE A 24 -1.200 0.749 -6.398 1.00 2.61 C ATOM 372 CE1 PHE A 24 -2.080 3.142 -5.213 1.00 5.47 C ATOM 373 CE2 PHE A 24 -1.624 1.820 -7.202 1.00 3.87 C ATOM 374 CZ PHE A 24 -2.059 3.017 -6.612 1.00 5.26 C ATOM 0 H PHE A 24 -3.530 -0.204 -4.079 1.00 1.07 H new ATOM 0 HA PHE A 24 -1.371 -2.002 -3.143 1.00 0.97 H new ATOM 0 HB2 PHE A 24 0.048 0.124 -3.437 1.00 1.20 H new ATOM 0 HB3 PHE A 24 -0.202 -0.994 -4.764 1.00 1.20 H new ATOM 0 HD1 PHE A 24 -1.646 2.176 -3.333 1.00 3.97 H new ATOM 0 HD2 PHE A 24 -0.877 -0.174 -6.856 1.00 2.61 H new ATOM 0 HE1 PHE A 24 -2.432 4.055 -4.756 1.00 5.47 H new ATOM 0 HE2 PHE A 24 -1.615 1.722 -8.278 1.00 3.87 H new ATOM 0 HZ PHE A 24 -2.377 3.841 -7.233 1.00 5.26 H new ATOM 384 N TRP A 25 -1.372 -1.018 -0.927 1.00 0.67 N ATOM 385 CA TRP A 25 -1.498 -0.806 0.500 1.00 0.50 C ATOM 386 C TRP A 25 -0.087 -0.790 1.101 1.00 0.50 C ATOM 387 O TRP A 25 0.887 -1.156 0.435 1.00 0.71 O ATOM 388 CB TRP A 25 -2.272 -1.999 1.089 1.00 0.36 C ATOM 389 CG TRP A 25 -3.472 -2.474 0.334 1.00 0.47 C ATOM 390 CD1 TRP A 25 -3.501 -3.481 -0.565 1.00 0.63 C ATOM 391 CD2 TRP A 25 -4.816 -1.953 0.368 1.00 0.58 C ATOM 392 NE1 TRP A 25 -4.762 -3.583 -1.114 1.00 0.77 N ATOM 393 CE2 TRP A 25 -5.611 -2.626 -0.601 1.00 0.68 C ATOM 394 CE3 TRP A 25 -5.420 -0.967 1.151 1.00 0.70 C ATOM 395 CZ2 TRP A 25 -6.949 -2.273 -0.830 1.00 0.79 C ATOM 396 CZ3 TRP A 25 -6.750 -0.570 0.900 1.00 0.85 C ATOM 397 CH2 TRP A 25 -7.504 -1.205 -0.104 1.00 0.85 C ATOM 0 H TRP A 25 -0.684 -1.743 -1.131 1.00 0.67 H new ATOM 0 HA TRP A 25 -2.015 0.129 0.716 1.00 0.50 H new ATOM 0 HB2 TRP A 25 -1.580 -2.836 1.186 1.00 0.36 H new ATOM 0 HB3 TRP A 25 -2.591 -1.731 2.096 1.00 0.36 H new ATOM 0 HD1 TRP A 25 -2.662 -4.112 -0.817 1.00 0.63 H new ATOM 0 HE1 TRP A 25 -5.032 -4.278 -1.810 1.00 0.77 H new ATOM 0 HE3 TRP A 25 -4.865 -0.505 1.954 1.00 0.70 H new ATOM 0 HZ2 TRP A 25 -7.543 -2.813 -1.552 1.00 0.79 H new ATOM 0 HZ3 TRP A 25 -7.192 0.226 1.482 1.00 0.85 H new ATOM 0 HH2 TRP A 25 -8.509 -0.872 -0.317 1.00 0.85 H new ATOM 408 N HIS A 26 0.012 -0.479 2.394 1.00 0.46 N ATOM 409 CA HIS A 26 1.172 -0.847 3.208 1.00 0.48 C ATOM 410 C HIS A 26 0.907 -2.180 3.912 1.00 0.47 C ATOM 411 O HIS A 26 -0.246 -2.614 3.990 1.00 0.41 O ATOM 412 CB HIS A 26 1.426 0.208 4.286 1.00 0.46 C ATOM 413 CG HIS A 26 1.806 1.563 3.774 1.00 0.47 C ATOM 414 ND1 HIS A 26 1.036 2.706 3.931 1.00 0.37 N ATOM 415 CD2 HIS A 26 2.964 1.885 3.117 1.00 0.62 C ATOM 416 CE1 HIS A 26 1.736 3.688 3.362 1.00 0.40 C ATOM 417 NE2 HIS A 26 2.899 3.239 2.869 1.00 0.53 N ATOM 0 H HIS A 26 -0.707 0.033 2.905 1.00 0.46 H new ATOM 0 HA HIS A 26 2.037 -0.923 2.549 1.00 0.48 H new ATOM 0 HB2 HIS A 26 0.527 0.306 4.895 1.00 0.46 H new ATOM 0 HB3 HIS A 26 2.219 -0.150 4.943 1.00 0.46 H new ATOM 0 HD2 HIS A 26 3.766 1.213 2.848 1.00 0.62 H new ATOM 0 HE1 HIS A 26 1.408 4.715 3.305 1.00 0.40 H new ATOM 0 HE2 HIS A 26 3.608 3.799 2.396 1.00 0.53 H new ATOM 425 N LYS A 27 1.949 -2.749 4.538 1.00 0.56 N ATOM 426 CA LYS A 27 1.921 -3.911 5.425 1.00 0.59 C ATOM 427 C LYS A 27 0.674 -3.916 6.306 1.00 0.58 C ATOM 428 O LYS A 27 -0.205 -4.760 6.111 1.00 0.68 O ATOM 429 CB LYS A 27 3.214 -3.953 6.253 1.00 0.74 C ATOM 430 CG LYS A 27 4.362 -4.738 5.605 1.00 1.91 C ATOM 431 CD LYS A 27 5.620 -4.669 6.489 1.00 2.56 C ATOM 432 CE LYS A 27 6.320 -3.316 6.296 1.00 4.51 C ATOM 433 NZ LYS A 27 7.551 -3.175 7.087 1.00 5.37 N ATOM 0 H LYS A 27 2.894 -2.381 4.427 1.00 0.56 H new ATOM 0 HA LYS A 27 1.869 -4.817 4.821 1.00 0.59 H new ATOM 0 HB2 LYS A 27 3.547 -2.931 6.434 1.00 0.74 H new ATOM 0 HB3 LYS A 27 2.993 -4.394 7.225 1.00 0.74 H new ATOM 0 HG2 LYS A 27 4.066 -5.777 5.462 1.00 1.91 H new ATOM 0 HG3 LYS A 27 4.580 -4.330 4.618 1.00 1.91 H new ATOM 0 HD2 LYS A 27 5.347 -4.801 7.536 1.00 2.56 H new ATOM 0 HD3 LYS A 27 6.301 -5.481 6.232 1.00 2.56 H new ATOM 0 HE2 LYS A 27 6.559 -3.187 5.240 1.00 4.51 H new ATOM 0 HE3 LYS A 27 5.630 -2.517 6.567 1.00 4.51 H new ATOM 0 HZ1 LYS A 27 7.972 -2.241 6.910 1.00 5.37 H new ATOM 0 HZ2 LYS A 27 7.326 -3.268 8.098 1.00 5.37 H new ATOM 0 HZ3 LYS A 27 8.227 -3.917 6.813 1.00 5.37 H new ATOM 447 N ALA A 28 0.581 -3.004 7.274 1.00 0.60 N ATOM 448 CA ALA A 28 -0.519 -2.999 8.231 1.00 0.72 C ATOM 449 C ALA A 28 -1.777 -2.288 7.708 1.00 0.56 C ATOM 450 O ALA A 28 -2.774 -2.238 8.434 1.00 0.67 O ATOM 451 CB ALA A 28 -0.039 -2.377 9.543 1.00 1.02 C ATOM 0 H ALA A 28 1.260 -2.256 7.414 1.00 0.60 H new ATOM 0 HA ALA A 28 -0.817 -4.034 8.397 1.00 0.72 H new ATOM 0 HB1 ALA A 28 -0.857 -2.370 10.263 1.00 1.02 H new ATOM 0 HB2 ALA A 28 0.790 -2.962 9.941 1.00 1.02 H new ATOM 0 HB3 ALA A 28 0.293 -1.355 9.361 1.00 1.02 H new ATOM 457 N CYS A 29 -1.759 -1.721 6.494 1.00 0.42 N ATOM 458 CA CYS A 29 -2.889 -1.005 5.907 1.00 0.40 C ATOM 459 C CYS A 29 -3.737 -1.859 4.955 1.00 0.43 C ATOM 460 O CYS A 29 -4.898 -1.516 4.723 1.00 0.63 O ATOM 461 CB CYS A 29 -2.383 0.255 5.202 1.00 0.40 C ATOM 462 SG CYS A 29 -1.862 1.517 6.411 1.00 0.45 S ATOM 0 H CYS A 29 -0.941 -1.750 5.885 1.00 0.42 H new ATOM 0 HA CYS A 29 -3.555 -0.736 6.727 1.00 0.40 H new ATOM 0 HB2 CYS A 29 -1.545 0.001 4.553 1.00 0.40 H new ATOM 0 HB3 CYS A 29 -3.169 0.660 4.565 1.00 0.40 H new ATOM 467 N PHE A 30 -3.256 -3.022 4.515 1.00 0.47 N ATOM 468 CA PHE A 30 -4.131 -3.995 3.864 1.00 0.49 C ATOM 469 C PHE A 30 -5.026 -4.698 4.892 1.00 1.10 C ATOM 470 O PHE A 30 -4.937 -4.446 6.103 1.00 2.51 O ATOM 471 CB PHE A 30 -3.309 -5.000 3.063 1.00 1.06 C ATOM 472 CG PHE A 30 -4.114 -5.989 2.233 1.00 1.12 C ATOM 473 CD1 PHE A 30 -5.266 -5.582 1.528 1.00 2.11 C ATOM 474 CD2 PHE A 30 -3.709 -7.335 2.164 1.00 1.54 C ATOM 475 CE1 PHE A 30 -6.023 -6.512 0.797 1.00 2.24 C ATOM 476 CE2 PHE A 30 -4.467 -8.264 1.431 1.00 1.54 C ATOM 477 CZ PHE A 30 -5.626 -7.857 0.752 1.00 1.36 C ATOM 478 OXT PHE A 30 -5.847 -5.532 4.453 1.00 1.49 O ATOM 0 H PHE A 30 -2.281 -3.310 4.596 1.00 0.47 H new ATOM 0 HA PHE A 30 -4.782 -3.464 3.170 1.00 0.49 H new ATOM 0 HB2 PHE A 30 -2.643 -4.451 2.397 1.00 1.06 H new ATOM 0 HB3 PHE A 30 -2.678 -5.560 3.753 1.00 1.06 H new ATOM 0 HD1 PHE A 30 -5.569 -4.546 1.551 1.00 2.11 H new ATOM 0 HD2 PHE A 30 -2.813 -7.655 2.676 1.00 1.54 H new ATOM 0 HE1 PHE A 30 -6.910 -6.192 0.270 1.00 2.24 H new ATOM 0 HE2 PHE A 30 -4.156 -9.297 1.390 1.00 1.54 H new ATOM 0 HZ PHE A 30 -6.210 -8.576 0.197 1.00 1.36 H new TER 488 PHE A 30 HETATM 489 ZN ZN A 31 -0.734 3.026 4.965 1.00 0.50 ZN