USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=5 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 X(o=0,f=-0.18) USER MOD Single : A 4 ASN : amide:sc= -0.0883 X(o=-0.088,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 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0.0969 K(o=0.097,f=-2.6!) USER MOD Single : A 20 CYS SG : rot 158:sc= 0.695 USER MOD Single : A 23 LYS NZ :NH3+ 166:sc= 0.971 (180deg=0.866) USER MOD Single : A 27 LYS NZ :NH3+ -166:sc= 0.231 (180deg=0.116) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 8.891 10.532 -7.619 1.00 2.89 C HETATM 2 O ACE A 0 8.436 11.479 -6.977 1.00 3.66 O HETATM 3 CH3 ACE A 0 10.324 10.577 -8.129 1.00 3.43 C HETATM 0 H1 ACE A 0 10.887 9.745 -7.705 1.00 3.43 H new HETATM 0 H2 ACE A 0 10.326 10.500 -9.216 1.00 3.43 H new HETATM 0 H3 ACE A 0 10.787 11.518 -7.831 1.00 3.43 H new ATOM 7 N MET A 1 8.159 9.466 -7.942 1.00 2.59 N ATOM 8 CA MET A 1 6.801 9.206 -7.468 1.00 2.24 C ATOM 9 C MET A 1 6.708 7.745 -7.047 1.00 2.08 C ATOM 10 O MET A 1 7.512 6.913 -7.478 1.00 2.82 O ATOM 11 CB MET A 1 5.783 9.520 -8.579 1.00 2.33 C ATOM 12 CG MET A 1 5.444 11.012 -8.645 1.00 3.16 C ATOM 13 SD MET A 1 5.370 11.690 -10.324 1.00 4.07 S ATOM 14 CE MET A 1 6.723 12.888 -10.201 1.00 5.71 C ATOM 0 H MET A 1 8.508 8.735 -8.562 1.00 2.59 H new ATOM 0 HA MET A 1 6.572 9.845 -6.615 1.00 2.24 H new ATOM 0 HB2 MET A 1 6.184 9.197 -9.540 1.00 2.33 H new ATOM 0 HB3 MET A 1 4.871 8.949 -8.406 1.00 2.33 H new ATOM 0 HG2 MET A 1 4.483 11.176 -8.158 1.00 3.16 H new ATOM 0 HG3 MET A 1 6.189 11.567 -8.075 1.00 3.16 H new ATOM 0 HE1 MET A 1 6.833 13.412 -11.151 1.00 5.71 H new ATOM 0 HE2 MET A 1 6.501 13.608 -9.413 1.00 5.71 H new ATOM 0 HE3 MET A 1 7.651 12.366 -9.965 1.00 5.71 H new ATOM 24 N ASN A 2 5.705 7.417 -6.239 1.00 1.39 N ATOM 25 CA ASN A 2 5.411 6.060 -5.785 1.00 1.21 C ATOM 26 C ASN A 2 3.888 5.926 -5.595 1.00 1.03 C ATOM 27 O ASN A 2 3.184 6.945 -5.604 1.00 1.09 O ATOM 28 CB ASN A 2 6.182 5.790 -4.478 1.00 1.35 C ATOM 29 CG ASN A 2 7.606 5.316 -4.715 1.00 1.59 C ATOM 30 OD1 ASN A 2 7.840 4.158 -5.042 1.00 1.84 O ATOM 31 ND2 ASN A 2 8.587 6.190 -4.554 1.00 1.82 N ATOM 0 H ASN A 2 5.053 8.109 -5.870 1.00 1.39 H new ATOM 0 HA ASN A 2 5.730 5.319 -6.519 1.00 1.21 H new ATOM 0 HB2 ASN A 2 6.203 6.701 -3.880 1.00 1.35 H new ATOM 0 HB3 ASN A 2 5.647 5.039 -3.896 1.00 1.35 H new ATOM 0 HD21 ASN A 2 9.555 5.904 -4.702 1.00 1.82 H new ATOM 0 HD22 ASN A 2 8.375 7.150 -4.282 1.00 1.82 H new ATOM 38 N PRO A 3 3.346 4.707 -5.416 1.00 0.96 N ATOM 39 CA PRO A 3 1.928 4.500 -5.113 1.00 0.88 C ATOM 40 C PRO A 3 1.473 5.181 -3.811 1.00 0.56 C ATOM 41 O PRO A 3 2.276 5.747 -3.066 1.00 0.59 O ATOM 42 CB PRO A 3 1.705 2.988 -5.118 1.00 1.11 C ATOM 43 CG PRO A 3 3.081 2.343 -5.210 1.00 1.14 C ATOM 44 CD PRO A 3 4.018 3.445 -5.686 1.00 1.05 C ATOM 0 HA PRO A 3 1.304 4.980 -5.867 1.00 0.88 H new ATOM 0 HB2 PRO A 3 1.188 2.670 -4.212 1.00 1.11 H new ATOM 0 HB3 PRO A 3 1.081 2.692 -5.961 1.00 1.11 H new ATOM 0 HG2 PRO A 3 3.396 1.951 -4.243 1.00 1.14 H new ATOM 0 HG3 PRO A 3 3.075 1.505 -5.907 1.00 1.14 H new ATOM 0 HD2 PRO A 3 4.973 3.395 -5.163 1.00 1.05 H new ATOM 0 HD3 PRO A 3 4.232 3.339 -6.750 1.00 1.05 H new ATOM 52 N ASN A 4 0.169 5.164 -3.521 1.00 0.71 N ATOM 53 CA ASN A 4 -0.453 5.909 -2.420 1.00 0.54 C ATOM 54 C ASN A 4 -1.423 5.000 -1.676 1.00 0.50 C ATOM 55 O ASN A 4 -2.287 4.391 -2.303 1.00 0.66 O ATOM 56 CB ASN A 4 -1.231 7.124 -2.952 1.00 1.08 C ATOM 57 CG ASN A 4 -0.408 8.321 -3.419 1.00 1.43 C ATOM 58 OD1 ASN A 4 -0.972 9.259 -3.975 1.00 2.90 O ATOM 59 ND2 ASN A 4 0.901 8.350 -3.226 1.00 1.36 N ATOM 0 H ASN A 4 -0.503 4.617 -4.060 1.00 0.71 H new ATOM 0 HA ASN A 4 0.337 6.254 -1.752 1.00 0.54 H new ATOM 0 HB2 ASN A 4 -1.850 6.792 -3.786 1.00 1.08 H new ATOM 0 HB3 ASN A 4 -1.908 7.463 -2.168 1.00 1.08 H new ATOM 0 HD21 ASN A 4 1.445 9.154 -3.540 1.00 1.36 H new ATOM 0 HD22 ASN A 4 1.366 7.569 -2.764 1.00 1.36 H new ATOM 66 N CYS A 5 -1.265 4.896 -0.354 1.00 0.50 N ATOM 67 CA CYS A 5 -2.136 4.146 0.525 1.00 0.71 C ATOM 68 C CYS A 5 -3.503 4.815 0.537 1.00 1.00 C ATOM 69 O CYS A 5 -3.688 5.891 1.116 1.00 1.10 O ATOM 70 CB CYS A 5 -1.506 4.070 1.916 1.00 0.59 C ATOM 71 SG CYS A 5 -2.316 2.812 2.948 1.00 0.61 S ATOM 0 H CYS A 5 -0.498 5.351 0.141 1.00 0.50 H new ATOM 0 HA CYS A 5 -2.267 3.122 0.175 1.00 0.71 H new ATOM 0 HB2 CYS A 5 -0.445 3.838 1.824 1.00 0.59 H new ATOM 0 HB3 CYS A 5 -1.578 5.043 2.403 1.00 0.59 H new ATOM 76 N ALA A 6 -4.472 4.151 -0.078 1.00 1.25 N ATOM 77 CA ALA A 6 -5.863 4.547 -0.007 1.00 1.56 C ATOM 78 C ALA A 6 -6.475 4.292 1.384 1.00 1.35 C ATOM 79 O ALA A 6 -7.630 4.673 1.599 1.00 1.63 O ATOM 80 CB ALA A 6 -6.621 3.842 -1.130 1.00 1.96 C ATOM 0 H ALA A 6 -4.309 3.317 -0.643 1.00 1.25 H new ATOM 0 HA ALA A 6 -5.943 5.625 -0.149 1.00 1.56 H new ATOM 0 HB1 ALA A 6 -7.672 4.127 -1.094 1.00 1.96 H new ATOM 0 HB2 ALA A 6 -6.199 4.132 -2.092 1.00 1.96 H new ATOM 0 HB3 ALA A 6 -6.533 2.763 -1.006 1.00 1.96 H new ATOM 86 N ARG A 7 -5.751 3.686 2.341 1.00 0.94 N ATOM 87 CA ARG A 7 -6.208 3.506 3.724 1.00 0.83 C ATOM 88 C ARG A 7 -5.687 4.645 4.586 1.00 0.86 C ATOM 89 O ARG A 7 -6.494 5.444 5.066 1.00 1.13 O ATOM 90 CB ARG A 7 -5.763 2.139 4.288 1.00 0.74 C ATOM 91 CG ARG A 7 -6.814 1.029 4.130 1.00 1.19 C ATOM 92 CD ARG A 7 -7.740 0.856 5.339 1.00 1.73 C ATOM 93 NE ARG A 7 -8.634 2.009 5.531 1.00 2.45 N ATOM 94 CZ ARG A 7 -8.590 2.915 6.511 1.00 3.25 C ATOM 95 NH1 ARG A 7 -7.622 2.903 7.420 1.00 3.68 N ATOM 96 NH2 ARG A 7 -9.535 3.841 6.584 1.00 4.50 N ATOM 0 H ARG A 7 -4.821 3.304 2.170 1.00 0.94 H new ATOM 0 HA ARG A 7 -7.298 3.522 3.736 1.00 0.83 H new ATOM 0 HB2 ARG A 7 -4.845 1.831 3.787 1.00 0.74 H new ATOM 0 HB3 ARG A 7 -5.525 2.253 5.346 1.00 0.74 H new ATOM 0 HG2 ARG A 7 -7.421 1.243 3.251 1.00 1.19 H new ATOM 0 HG3 ARG A 7 -6.302 0.085 3.942 1.00 1.19 H new ATOM 0 HD2 ARG A 7 -8.338 -0.046 5.209 1.00 1.73 H new ATOM 0 HD3 ARG A 7 -7.138 0.713 6.237 1.00 1.73 H new ATOM 0 HE ARG A 7 -9.371 2.130 4.836 1.00 2.45 H new ATOM 0 HH11 ARG A 7 -6.892 2.192 7.378 1.00 3.68 H new ATOM 0 HH12 ARG A 7 -7.608 3.605 8.160 1.00 3.68 H new ATOM 0 HH21 ARG A 7 -10.287 3.857 5.895 1.00 4.50 H new ATOM 0 HH22 ARG A 7 -9.510 4.537 7.329 1.00 4.50 H new ATOM 110 N CYS A 8 -4.374 4.735 4.802 1.00 0.72 N ATOM 111 CA CYS A 8 -3.839 5.658 5.793 1.00 0.80 C ATOM 112 C CYS A 8 -3.685 7.063 5.199 1.00 0.93 C ATOM 113 O CYS A 8 -4.014 8.054 5.855 1.00 1.08 O ATOM 114 CB CYS A 8 -2.529 5.088 6.346 1.00 0.68 C ATOM 115 SG CYS A 8 -1.244 5.089 5.073 1.00 0.56 S ATOM 0 H CYS A 8 -3.671 4.185 4.308 1.00 0.72 H new ATOM 0 HA CYS A 8 -4.533 5.764 6.627 1.00 0.80 H new ATOM 0 HB2 CYS A 8 -2.201 5.679 7.201 1.00 0.68 H new ATOM 0 HB3 CYS A 8 -2.692 4.072 6.705 1.00 0.68 H new ATOM 120 N GLY A 9 -3.204 7.150 3.957 1.00 1.01 N ATOM 121 CA GLY A 9 -2.929 8.386 3.244 1.00 1.14 C ATOM 122 C GLY A 9 -1.453 8.627 2.918 1.00 0.92 C ATOM 123 O GLY A 9 -1.175 9.669 2.320 1.00 0.97 O ATOM 0 H GLY A 9 -2.988 6.322 3.402 1.00 1.01 H new ATOM 0 HA2 GLY A 9 -3.496 8.385 2.313 1.00 1.14 H new ATOM 0 HA3 GLY A 9 -3.296 9.222 3.840 1.00 1.14 H new ATOM 127 N LYS A 10 -0.499 7.751 3.269 1.00 0.75 N ATOM 128 CA LYS A 10 0.921 7.959 2.944 1.00 0.65 C ATOM 129 C LYS A 10 1.329 7.285 1.636 1.00 0.45 C ATOM 130 O LYS A 10 0.702 6.321 1.195 1.00 0.41 O ATOM 131 CB LYS A 10 1.820 7.459 4.082 1.00 0.85 C ATOM 132 CG LYS A 10 1.628 8.293 5.354 1.00 1.32 C ATOM 133 CD LYS A 10 2.911 8.408 6.195 1.00 1.80 C ATOM 134 CE LYS A 10 3.976 9.264 5.502 1.00 3.50 C ATOM 135 NZ LYS A 10 5.221 9.340 6.288 1.00 4.67 N ATOM 0 H LYS A 10 -0.686 6.888 3.780 1.00 0.75 H new ATOM 0 HA LYS A 10 1.053 9.034 2.819 1.00 0.65 H new ATOM 0 HB2 LYS A 10 1.595 6.414 4.293 1.00 0.85 H new ATOM 0 HB3 LYS A 10 2.863 7.504 3.770 1.00 0.85 H new ATOM 0 HG2 LYS A 10 1.289 9.292 5.079 1.00 1.32 H new ATOM 0 HG3 LYS A 10 0.841 7.845 5.961 1.00 1.32 H new ATOM 0 HD2 LYS A 10 2.671 8.843 7.165 1.00 1.80 H new ATOM 0 HD3 LYS A 10 3.312 7.412 6.383 1.00 1.80 H new ATOM 0 HE2 LYS A 10 4.193 8.847 4.519 1.00 3.50 H new ATOM 0 HE3 LYS A 10 3.586 10.269 5.343 1.00 3.50 H new ATOM 0 HZ1 LYS A 10 5.915 9.928 5.784 1.00 4.67 H new ATOM 0 HZ2 LYS A 10 5.020 9.762 7.217 1.00 4.67 H new ATOM 0 HZ3 LYS A 10 5.608 8.384 6.419 1.00 4.67 H new ATOM 149 N ILE A 11 2.401 7.789 1.022 1.00 0.47 N ATOM 150 CA ILE A 11 3.066 7.168 -0.117 1.00 0.45 C ATOM 151 C ILE A 11 3.497 5.729 0.230 1.00 0.44 C ATOM 152 O ILE A 11 3.784 5.433 1.391 1.00 0.49 O ATOM 153 CB ILE A 11 4.213 8.102 -0.575 1.00 0.57 C ATOM 154 CG1 ILE A 11 4.455 7.954 -2.084 1.00 0.75 C ATOM 155 CG2 ILE A 11 5.503 7.903 0.242 1.00 0.66 C ATOM 156 CD1 ILE A 11 5.436 8.991 -2.642 1.00 1.26 C ATOM 0 H ILE A 11 2.839 8.663 1.313 1.00 0.47 H new ATOM 0 HA ILE A 11 2.392 7.054 -0.966 1.00 0.45 H new ATOM 0 HB ILE A 11 3.898 9.127 -0.381 1.00 0.57 H new ATOM 0 HG12 ILE A 11 4.838 6.954 -2.288 1.00 0.75 H new ATOM 0 HG13 ILE A 11 3.504 8.044 -2.609 1.00 0.75 H new ATOM 0 HG21 ILE A 11 6.273 8.583 -0.122 1.00 0.66 H new ATOM 0 HG22 ILE A 11 5.303 8.110 1.293 1.00 0.66 H new ATOM 0 HG23 ILE A 11 5.847 6.874 0.134 1.00 0.66 H new ATOM 0 HD11 ILE A 11 5.564 8.832 -3.713 1.00 1.26 H new ATOM 0 HD12 ILE A 11 5.044 9.993 -2.468 1.00 1.26 H new ATOM 0 HD13 ILE A 11 6.399 8.886 -2.142 1.00 1.26 H new ATOM 168 N VAL A 12 3.576 4.834 -0.756 1.00 0.42 N ATOM 169 CA VAL A 12 3.827 3.407 -0.568 1.00 0.44 C ATOM 170 C VAL A 12 5.143 3.059 -1.253 1.00 0.57 C ATOM 171 O VAL A 12 5.191 2.834 -2.462 1.00 1.44 O ATOM 172 CB VAL A 12 2.643 2.549 -1.067 1.00 0.57 C ATOM 173 CG1 VAL A 12 2.800 1.094 -0.614 1.00 0.90 C ATOM 174 CG2 VAL A 12 1.289 3.037 -0.550 1.00 0.78 C ATOM 0 H VAL A 12 3.463 5.092 -1.737 1.00 0.42 H new ATOM 0 HA VAL A 12 3.915 3.179 0.494 1.00 0.44 H new ATOM 0 HB VAL A 12 2.662 2.635 -2.153 1.00 0.57 H new ATOM 0 HG11 VAL A 12 1.956 0.507 -0.976 1.00 0.90 H new ATOM 0 HG12 VAL A 12 3.726 0.685 -1.018 1.00 0.90 H new ATOM 0 HG13 VAL A 12 2.830 1.053 0.475 1.00 0.90 H new ATOM 0 HG21 VAL A 12 0.499 2.393 -0.936 1.00 0.78 H new ATOM 0 HG22 VAL A 12 1.283 3.006 0.540 1.00 0.78 H new ATOM 0 HG23 VAL A 12 1.119 4.060 -0.885 1.00 0.78 H new ATOM 184 N TYR A 13 6.223 3.049 -0.473 1.00 0.57 N ATOM 185 CA TYR A 13 7.527 2.626 -0.958 1.00 0.49 C ATOM 186 C TYR A 13 7.526 1.119 -1.265 1.00 0.56 C ATOM 187 O TYR A 13 6.788 0.371 -0.611 1.00 0.71 O ATOM 188 CB TYR A 13 8.587 2.988 0.085 1.00 0.69 C ATOM 189 CG TYR A 13 8.861 4.475 0.160 1.00 1.00 C ATOM 190 CD1 TYR A 13 9.479 5.107 -0.934 1.00 2.11 C ATOM 191 CD2 TYR A 13 8.512 5.228 1.298 1.00 1.75 C ATOM 192 CE1 TYR A 13 9.778 6.476 -0.892 1.00 2.50 C ATOM 193 CE2 TYR A 13 8.807 6.602 1.347 1.00 1.98 C ATOM 194 CZ TYR A 13 9.452 7.227 0.256 1.00 1.91 C ATOM 195 OH TYR A 13 9.804 8.537 0.311 1.00 2.42 O ATOM 0 H TYR A 13 6.215 3.333 0.507 1.00 0.57 H new ATOM 0 HA TYR A 13 7.761 3.143 -1.889 1.00 0.49 H new ATOM 0 HB2 TYR A 13 8.261 2.635 1.063 1.00 0.69 H new ATOM 0 HB3 TYR A 13 9.514 2.465 -0.151 1.00 0.69 H new ATOM 0 HD1 TYR A 13 9.725 4.532 -1.815 1.00 2.11 H new ATOM 0 HD2 TYR A 13 8.019 4.751 2.132 1.00 1.75 H new ATOM 0 HE1 TYR A 13 10.256 6.953 -1.735 1.00 2.50 H new ATOM 0 HE2 TYR A 13 8.540 7.180 2.219 1.00 1.98 H new ATOM 0 HH TYR A 13 9.510 8.919 1.164 1.00 2.42 H new ATOM 205 N PRO A 14 8.353 0.653 -2.221 1.00 0.68 N ATOM 206 CA PRO A 14 8.310 -0.705 -2.750 1.00 0.89 C ATOM 207 C PRO A 14 8.418 -1.816 -1.709 1.00 1.20 C ATOM 208 O PRO A 14 7.702 -2.808 -1.841 1.00 2.22 O ATOM 209 CB PRO A 14 9.394 -0.802 -3.828 1.00 1.06 C ATOM 210 CG PRO A 14 10.176 0.506 -3.754 1.00 1.04 C ATOM 211 CD PRO A 14 9.240 1.468 -3.034 1.00 0.82 C ATOM 0 HA PRO A 14 7.318 -0.877 -3.169 1.00 0.89 H new ATOM 0 HB2 PRO A 14 10.046 -1.657 -3.650 1.00 1.06 H new ATOM 0 HB3 PRO A 14 8.952 -0.938 -4.815 1.00 1.06 H new ATOM 0 HG2 PRO A 14 11.111 0.379 -3.209 1.00 1.04 H new ATOM 0 HG3 PRO A 14 10.433 0.872 -4.748 1.00 1.04 H new ATOM 0 HD2 PRO A 14 9.803 2.165 -2.414 1.00 0.82 H new ATOM 0 HD3 PRO A 14 8.672 2.064 -3.749 1.00 0.82 H new ATOM 219 N THR A 15 9.245 -1.641 -0.678 1.00 0.83 N ATOM 220 CA THR A 15 9.417 -2.624 0.385 1.00 0.96 C ATOM 221 C THR A 15 8.086 -2.893 1.097 1.00 0.97 C ATOM 222 O THR A 15 7.829 -4.025 1.502 1.00 1.35 O ATOM 223 CB THR A 15 10.499 -2.142 1.375 1.00 1.09 C ATOM 224 OG1 THR A 15 11.721 -1.884 0.702 1.00 1.75 O ATOM 225 CG2 THR A 15 10.804 -3.160 2.474 1.00 2.42 C ATOM 0 H THR A 15 9.818 -0.805 -0.559 1.00 0.83 H new ATOM 0 HA THR A 15 9.748 -3.566 -0.052 1.00 0.96 H new ATOM 0 HB THR A 15 10.090 -1.238 1.826 1.00 1.09 H new ATOM 0 HG1 THR A 15 12.392 -1.578 1.348 1.00 1.75 H new ATOM 0 HG21 THR A 15 11.572 -2.761 3.136 1.00 2.42 H new ATOM 0 HG22 THR A 15 9.898 -3.359 3.047 1.00 2.42 H new ATOM 0 HG23 THR A 15 11.159 -4.087 2.023 1.00 2.42 H new ATOM 233 N GLU A 16 7.235 -1.877 1.254 1.00 0.80 N ATOM 234 CA GLU A 16 6.032 -1.993 2.065 1.00 0.89 C ATOM 235 C GLU A 16 4.801 -2.306 1.211 1.00 0.93 C ATOM 236 O GLU A 16 3.815 -2.825 1.737 1.00 1.33 O ATOM 237 CB GLU A 16 5.881 -0.696 2.874 1.00 0.94 C ATOM 238 CG GLU A 16 5.029 -0.843 4.137 1.00 1.56 C ATOM 239 CD GLU A 16 5.726 -1.595 5.274 1.00 2.24 C ATOM 240 OE1 GLU A 16 6.628 -2.421 5.023 1.00 3.14 O ATOM 241 OE2 GLU A 16 5.363 -1.350 6.445 1.00 3.16 O ATOM 0 H GLU A 16 7.363 -0.961 0.825 1.00 0.80 H new ATOM 0 HA GLU A 16 6.121 -2.834 2.753 1.00 0.89 H new ATOM 0 HB2 GLU A 16 6.871 -0.339 3.156 1.00 0.94 H new ATOM 0 HB3 GLU A 16 5.437 0.068 2.236 1.00 0.94 H new ATOM 0 HG2 GLU A 16 4.747 0.149 4.490 1.00 1.56 H new ATOM 0 HG3 GLU A 16 4.106 -1.365 3.882 1.00 1.56 H new ATOM 248 N LYS A 17 4.866 -2.021 -0.094 1.00 0.93 N ATOM 249 CA LYS A 17 3.890 -2.231 -1.129 1.00 0.87 C ATOM 250 C LYS A 17 3.397 -3.673 -1.196 1.00 0.76 C ATOM 251 O LYS A 17 4.002 -4.507 -1.881 1.00 1.33 O ATOM 252 CB LYS A 17 4.591 -1.776 -2.422 1.00 1.23 C ATOM 253 CG LYS A 17 3.593 -1.232 -3.422 1.00 2.43 C ATOM 254 CD LYS A 17 4.175 -1.163 -4.842 1.00 2.57 C ATOM 255 CE LYS A 17 5.358 -0.187 -4.946 1.00 3.34 C ATOM 256 NZ LYS A 17 6.362 -0.632 -5.929 1.00 3.67 N ATOM 0 H LYS A 17 5.707 -1.589 -0.477 1.00 0.93 H new ATOM 0 HA LYS A 17 2.978 -1.664 -0.944 1.00 0.87 H new ATOM 0 HB2 LYS A 17 5.330 -1.010 -2.188 1.00 1.23 H new ATOM 0 HB3 LYS A 17 5.130 -2.615 -2.862 1.00 1.23 H new ATOM 0 HG2 LYS A 17 2.704 -1.863 -3.426 1.00 2.43 H new ATOM 0 HG3 LYS A 17 3.276 -0.236 -3.112 1.00 2.43 H new ATOM 0 HD2 LYS A 17 4.501 -2.158 -5.146 1.00 2.57 H new ATOM 0 HD3 LYS A 17 3.393 -0.857 -5.537 1.00 2.57 H new ATOM 0 HE2 LYS A 17 4.989 0.800 -5.227 1.00 3.34 H new ATOM 0 HE3 LYS A 17 5.829 -0.085 -3.969 1.00 3.34 H new ATOM 0 HZ1 LYS A 17 7.141 0.056 -5.965 1.00 3.67 H new ATOM 0 HZ2 LYS A 17 6.734 -1.562 -5.648 1.00 3.67 H new ATOM 0 HZ3 LYS A 17 5.920 -0.705 -6.868 1.00 3.67 H new ATOM 270 N VAL A 18 2.297 -3.981 -0.515 1.00 0.47 N ATOM 271 CA VAL A 18 1.499 -5.136 -0.830 1.00 0.61 C ATOM 272 C VAL A 18 0.902 -4.908 -2.224 1.00 0.84 C ATOM 273 O VAL A 18 0.642 -3.763 -2.609 1.00 1.05 O ATOM 274 CB VAL A 18 0.425 -5.447 0.248 1.00 0.87 C ATOM 275 CG1 VAL A 18 0.908 -5.170 1.678 1.00 1.63 C ATOM 276 CG2 VAL A 18 -0.899 -4.710 0.035 1.00 2.54 C ATOM 0 H VAL A 18 1.944 -3.431 0.268 1.00 0.47 H new ATOM 0 HA VAL A 18 2.124 -6.029 -0.835 1.00 0.61 H new ATOM 0 HB VAL A 18 0.250 -6.516 0.126 1.00 0.87 H new ATOM 0 HG11 VAL A 18 0.112 -5.407 2.383 1.00 1.63 H new ATOM 0 HG12 VAL A 18 1.780 -5.788 1.894 1.00 1.63 H new ATOM 0 HG13 VAL A 18 1.176 -4.118 1.774 1.00 1.63 H new ATOM 0 HG21 VAL A 18 -1.597 -4.979 0.828 1.00 2.54 H new ATOM 0 HG22 VAL A 18 -0.724 -3.634 0.055 1.00 2.54 H new ATOM 0 HG23 VAL A 18 -1.321 -4.991 -0.930 1.00 2.54 H new ATOM 286 N ASN A 19 0.593 -5.982 -2.937 1.00 1.06 N ATOM 287 CA ASN A 19 -0.347 -5.994 -4.043 1.00 1.23 C ATOM 288 C ASN A 19 -1.104 -7.302 -3.921 1.00 1.13 C ATOM 289 O ASN A 19 -0.589 -8.353 -4.306 1.00 2.29 O ATOM 290 CB ASN A 19 0.321 -5.822 -5.408 1.00 2.38 C ATOM 291 CG ASN A 19 -0.740 -5.974 -6.488 1.00 3.39 C ATOM 292 OD1 ASN A 19 -1.347 -5.008 -6.934 1.00 5.01 O ATOM 293 ND2 ASN A 19 -1.056 -7.198 -6.848 1.00 3.54 N ATOM 0 H ASN A 19 1.004 -6.897 -2.754 1.00 1.06 H new ATOM 0 HA ASN A 19 -1.021 -5.139 -3.985 1.00 1.23 H new ATOM 0 HB2 ASN A 19 0.794 -4.843 -5.477 1.00 2.38 H new ATOM 0 HB3 ASN A 19 1.107 -6.566 -5.542 1.00 2.38 H new ATOM 0 HD21 ASN A 19 -1.817 -7.355 -7.509 1.00 3.54 H new ATOM 0 HD22 ASN A 19 -0.540 -7.991 -6.467 1.00 3.54 H new ATOM 300 N CYS A 20 -2.318 -7.247 -3.375 1.00 0.80 N ATOM 301 CA CYS A 20 -3.108 -8.445 -3.097 1.00 1.54 C ATOM 302 C CYS A 20 -4.256 -8.664 -4.077 1.00 1.68 C ATOM 303 O CYS A 20 -5.029 -9.604 -3.916 1.00 2.89 O ATOM 304 CB CYS A 20 -3.603 -8.408 -1.647 1.00 2.42 C ATOM 305 SG CYS A 20 -2.221 -8.192 -0.489 1.00 3.63 S ATOM 0 H CYS A 20 -2.779 -6.376 -3.114 1.00 0.80 H new ATOM 0 HA CYS A 20 -2.451 -9.304 -3.236 1.00 1.54 H new ATOM 0 HB2 CYS A 20 -4.316 -7.592 -1.524 1.00 2.42 H new ATOM 0 HB3 CYS A 20 -4.133 -9.332 -1.417 1.00 2.42 H new ATOM 0 HG CYS A 20 -2.665 -7.702 0.630 1.00 3.63 H new ATOM 311 N LEU A 21 -4.369 -7.775 -5.055 1.00 1.47 N ATOM 312 CA LEU A 21 -5.289 -7.814 -6.188 1.00 1.47 C ATOM 313 C LEU A 21 -4.584 -7.032 -7.302 1.00 1.47 C ATOM 314 O LEU A 21 -3.676 -7.539 -7.955 1.00 2.01 O ATOM 315 CB LEU A 21 -6.683 -7.208 -5.861 1.00 1.60 C ATOM 316 CG LEU A 21 -7.606 -8.019 -4.929 1.00 1.85 C ATOM 317 CD1 LEU A 21 -7.487 -7.578 -3.464 1.00 2.26 C ATOM 318 CD2 LEU A 21 -9.071 -7.797 -5.318 1.00 2.05 C ATOM 0 H LEU A 21 -3.776 -6.945 -5.080 1.00 1.47 H new ATOM 0 HA LEU A 21 -5.504 -8.843 -6.476 1.00 1.47 H new ATOM 0 HB2 LEU A 21 -6.527 -6.227 -5.412 1.00 1.60 H new ATOM 0 HB3 LEU A 21 -7.210 -7.048 -6.802 1.00 1.60 H new ATOM 0 HG LEU A 21 -7.301 -9.060 -5.034 1.00 1.85 H new ATOM 0 HD11 LEU A 21 -8.156 -8.179 -2.848 1.00 2.26 H new ATOM 0 HD12 LEU A 21 -6.460 -7.715 -3.125 1.00 2.26 H new ATOM 0 HD13 LEU A 21 -7.760 -6.526 -3.377 1.00 2.26 H new ATOM 0 HD21 LEU A 21 -9.715 -8.374 -4.654 1.00 2.05 H new ATOM 0 HD22 LEU A 21 -9.314 -6.738 -5.230 1.00 2.05 H new ATOM 0 HD23 LEU A 21 -9.227 -8.121 -6.347 1.00 2.05 H new ATOM 330 N ASP A 22 -4.917 -5.750 -7.425 1.00 1.17 N ATOM 331 CA ASP A 22 -4.316 -4.737 -8.291 1.00 1.22 C ATOM 332 C ASP A 22 -4.084 -3.440 -7.503 1.00 0.97 C ATOM 333 O ASP A 22 -3.623 -2.431 -8.038 1.00 1.26 O ATOM 334 CB ASP A 22 -5.271 -4.494 -9.465 1.00 1.60 C ATOM 335 CG ASP A 22 -4.795 -3.396 -10.415 1.00 2.79 C ATOM 336 OD1 ASP A 22 -3.863 -3.645 -11.215 1.00 4.11 O ATOM 337 OD2 ASP A 22 -5.357 -2.277 -10.379 1.00 3.24 O ATOM 0 H ASP A 22 -5.681 -5.358 -6.874 1.00 1.17 H new ATOM 0 HA ASP A 22 -3.349 -5.077 -8.663 1.00 1.22 H new ATOM 0 HB2 ASP A 22 -5.391 -5.422 -10.024 1.00 1.60 H new ATOM 0 HB3 ASP A 22 -6.253 -4.227 -9.076 1.00 1.60 H new ATOM 342 N LYS A 23 -4.455 -3.422 -6.219 1.00 0.86 N ATOM 343 CA LYS A 23 -4.445 -2.223 -5.398 1.00 1.11 C ATOM 344 C LYS A 23 -3.283 -2.344 -4.417 1.00 0.89 C ATOM 345 O LYS A 23 -2.976 -3.456 -3.969 1.00 0.95 O ATOM 346 CB LYS A 23 -5.810 -2.006 -4.713 1.00 1.71 C ATOM 347 CG LYS A 23 -7.093 -2.176 -5.562 1.00 1.84 C ATOM 348 CD LYS A 23 -7.077 -1.719 -7.033 1.00 2.72 C ATOM 349 CE LYS A 23 -6.543 -0.305 -7.263 1.00 2.87 C ATOM 350 NZ LYS A 23 -5.573 -0.256 -8.379 1.00 4.56 N ATOM 0 H LYS A 23 -4.773 -4.253 -5.721 1.00 0.86 H new ATOM 0 HA LYS A 23 -4.293 -1.332 -6.007 1.00 1.11 H new ATOM 0 HB2 LYS A 23 -5.874 -2.697 -3.873 1.00 1.71 H new ATOM 0 HB3 LYS A 23 -5.817 -0.998 -4.298 1.00 1.71 H new ATOM 0 HG2 LYS A 23 -7.360 -3.233 -5.548 1.00 1.84 H new ATOM 0 HG3 LYS A 23 -7.896 -1.638 -5.058 1.00 1.84 H new ATOM 0 HD2 LYS A 23 -6.471 -2.418 -7.609 1.00 2.72 H new ATOM 0 HD3 LYS A 23 -8.092 -1.777 -7.427 1.00 2.72 H new ATOM 0 HE2 LYS A 23 -7.375 0.367 -7.475 1.00 2.87 H new ATOM 0 HE3 LYS A 23 -6.066 0.056 -6.352 1.00 2.87 H new ATOM 0 HZ1 LYS A 23 -5.415 0.733 -8.659 1.00 4.56 H new ATOM 0 HZ2 LYS A 23 -4.672 -0.678 -8.075 1.00 4.56 H new ATOM 0 HZ3 LYS A 23 -5.949 -0.789 -9.189 1.00 4.56 H new ATOM 364 N PHE A 24 -2.671 -1.215 -4.072 1.00 0.81 N ATOM 365 CA PHE A 24 -1.402 -1.133 -3.368 1.00 0.71 C ATOM 366 C PHE A 24 -1.644 -0.534 -1.991 1.00 0.58 C ATOM 367 O PHE A 24 -2.342 0.472 -1.844 1.00 0.63 O ATOM 368 CB PHE A 24 -0.356 -0.337 -4.174 1.00 1.00 C ATOM 369 CG PHE A 24 -0.856 0.811 -5.045 1.00 2.02 C ATOM 370 CD1 PHE A 24 -1.392 1.985 -4.476 1.00 3.75 C ATOM 371 CD2 PHE A 24 -0.757 0.716 -6.448 1.00 2.32 C ATOM 372 CE1 PHE A 24 -1.847 3.032 -5.297 1.00 5.24 C ATOM 373 CE2 PHE A 24 -1.198 1.767 -7.270 1.00 3.57 C ATOM 374 CZ PHE A 24 -1.748 2.923 -6.694 1.00 4.99 C ATOM 0 H PHE A 24 -3.064 -0.298 -4.285 1.00 0.81 H new ATOM 0 HA PHE A 24 -0.987 -2.134 -3.249 1.00 0.71 H new ATOM 0 HB2 PHE A 24 0.372 0.068 -3.471 1.00 1.00 H new ATOM 0 HB3 PHE A 24 0.177 -1.038 -4.816 1.00 1.00 H new ATOM 0 HD1 PHE A 24 -1.453 2.080 -3.402 1.00 3.75 H new ATOM 0 HD2 PHE A 24 -0.338 -0.173 -6.896 1.00 2.32 H new ATOM 0 HE1 PHE A 24 -2.273 3.920 -4.853 1.00 5.24 H new ATOM 0 HE2 PHE A 24 -1.114 1.685 -8.344 1.00 3.57 H new ATOM 0 HZ PHE A 24 -2.095 3.728 -7.325 1.00 4.99 H new ATOM 384 N TRP A 25 -1.124 -1.207 -0.970 1.00 0.50 N ATOM 385 CA TRP A 25 -1.271 -0.814 0.423 1.00 0.40 C ATOM 386 C TRP A 25 0.085 -0.980 1.114 1.00 0.44 C ATOM 387 O TRP A 25 0.990 -1.608 0.562 1.00 0.72 O ATOM 388 CB TRP A 25 -2.374 -1.663 1.077 1.00 0.44 C ATOM 389 CG TRP A 25 -3.614 -1.854 0.247 1.00 0.58 C ATOM 390 CD1 TRP A 25 -3.800 -2.807 -0.695 1.00 0.71 C ATOM 391 CD2 TRP A 25 -4.806 -1.021 0.198 1.00 0.81 C ATOM 392 NE1 TRP A 25 -5.011 -2.611 -1.325 1.00 0.84 N ATOM 393 CE2 TRP A 25 -5.668 -1.511 -0.826 1.00 0.92 C ATOM 394 CE3 TRP A 25 -5.237 0.104 0.919 1.00 1.07 C ATOM 395 CZ2 TRP A 25 -6.900 -0.913 -1.123 1.00 1.20 C ATOM 396 CZ3 TRP A 25 -6.482 0.703 0.640 1.00 1.40 C ATOM 397 CH2 TRP A 25 -7.312 0.200 -0.376 1.00 1.43 C ATOM 0 H TRP A 25 -0.577 -2.059 -1.093 1.00 0.50 H new ATOM 0 HA TRP A 25 -1.573 0.229 0.514 1.00 0.40 H new ATOM 0 HB2 TRP A 25 -1.962 -2.643 1.316 1.00 0.44 H new ATOM 0 HB3 TRP A 25 -2.657 -1.197 2.021 1.00 0.44 H new ATOM 0 HD1 TRP A 25 -3.104 -3.602 -0.920 1.00 0.71 H new ATOM 0 HE1 TRP A 25 -5.374 -3.208 -2.068 1.00 0.84 H new ATOM 0 HE3 TRP A 25 -4.608 0.515 1.695 1.00 1.07 H new ATOM 0 HZ2 TRP A 25 -7.522 -1.303 -1.915 1.00 1.20 H new ATOM 0 HZ3 TRP A 25 -6.802 1.560 1.215 1.00 1.40 H new ATOM 0 HH2 TRP A 25 -8.263 0.669 -0.581 1.00 1.43 H new ATOM 408 N HIS A 26 0.220 -0.481 2.340 1.00 0.46 N ATOM 409 CA HIS A 26 1.321 -0.859 3.231 1.00 0.45 C ATOM 410 C HIS A 26 1.018 -2.181 3.935 1.00 0.46 C ATOM 411 O HIS A 26 -0.116 -2.661 3.896 1.00 0.49 O ATOM 412 CB HIS A 26 1.540 0.214 4.304 1.00 0.46 C ATOM 413 CG HIS A 26 1.829 1.568 3.737 1.00 0.49 C ATOM 414 ND1 HIS A 26 0.951 2.634 3.782 1.00 0.40 N ATOM 415 CD2 HIS A 26 2.986 1.967 3.125 1.00 0.63 C ATOM 416 CE1 HIS A 26 1.598 3.667 3.239 1.00 0.44 C ATOM 417 NE2 HIS A 26 2.822 3.301 2.834 1.00 0.58 N ATOM 0 H HIS A 26 -0.427 0.195 2.746 1.00 0.46 H new ATOM 0 HA HIS A 26 2.216 -0.962 2.618 1.00 0.45 H new ATOM 0 HB2 HIS A 26 0.653 0.274 4.935 1.00 0.46 H new ATOM 0 HB3 HIS A 26 2.368 -0.088 4.946 1.00 0.46 H new ATOM 0 HD2 HIS A 26 3.852 1.358 2.913 1.00 0.63 H new ATOM 0 HE1 HIS A 26 1.191 4.662 3.139 1.00 0.44 H new ATOM 0 HE2 HIS A 26 3.511 3.906 2.388 1.00 0.58 H new ATOM 425 N LYS A 27 2.007 -2.681 4.687 1.00 0.48 N ATOM 426 CA LYS A 27 1.963 -3.872 5.531 1.00 0.55 C ATOM 427 C LYS A 27 0.597 -4.097 6.174 1.00 0.64 C ATOM 428 O LYS A 27 -0.056 -5.088 5.844 1.00 0.91 O ATOM 429 CB LYS A 27 3.087 -3.756 6.581 1.00 0.73 C ATOM 430 CG LYS A 27 3.193 -4.941 7.554 1.00 1.40 C ATOM 431 CD LYS A 27 3.806 -6.192 6.904 1.00 1.73 C ATOM 432 CE LYS A 27 3.013 -7.463 7.218 1.00 3.18 C ATOM 433 NZ LYS A 27 1.714 -7.500 6.516 1.00 4.72 N ATOM 0 H LYS A 27 2.921 -2.229 4.721 1.00 0.48 H new ATOM 0 HA LYS A 27 2.124 -4.753 4.910 1.00 0.55 H new ATOM 0 HB2 LYS A 27 4.039 -3.646 6.061 1.00 0.73 H new ATOM 0 HB3 LYS A 27 2.932 -2.844 7.158 1.00 0.73 H new ATOM 0 HG2 LYS A 27 3.799 -4.648 8.411 1.00 1.40 H new ATOM 0 HG3 LYS A 27 2.200 -5.184 7.934 1.00 1.40 H new ATOM 0 HD2 LYS A 27 3.850 -6.052 5.824 1.00 1.73 H new ATOM 0 HD3 LYS A 27 4.832 -6.312 7.251 1.00 1.73 H new ATOM 0 HE2 LYS A 27 3.602 -8.335 6.935 1.00 3.18 H new ATOM 0 HE3 LYS A 27 2.845 -7.528 8.293 1.00 3.18 H new ATOM 0 HZ1 LYS A 27 1.116 -8.243 6.931 1.00 4.72 H new ATOM 0 HZ2 LYS A 27 1.240 -6.579 6.614 1.00 4.72 H new ATOM 0 HZ3 LYS A 27 1.870 -7.704 5.508 1.00 4.72 H new ATOM 447 N ALA A 28 0.217 -3.266 7.142 1.00 0.68 N ATOM 448 CA ALA A 28 -1.048 -3.376 7.864 1.00 1.00 C ATOM 449 C ALA A 28 -2.194 -2.563 7.237 1.00 0.80 C ATOM 450 O ALA A 28 -3.268 -2.489 7.835 1.00 0.92 O ATOM 451 CB ALA A 28 -0.826 -3.060 9.345 1.00 1.44 C ATOM 0 H ALA A 28 0.791 -2.482 7.452 1.00 0.68 H new ATOM 0 HA ALA A 28 -1.387 -4.408 7.780 1.00 1.00 H new ATOM 0 HB1 ALA A 28 -1.772 -3.143 9.880 1.00 1.44 H new ATOM 0 HB2 ALA A 28 -0.109 -3.766 9.764 1.00 1.44 H new ATOM 0 HB3 ALA A 28 -0.439 -2.046 9.447 1.00 1.44 H new ATOM 457 N CYS A 29 -2.000 -1.960 6.057 1.00 0.59 N ATOM 458 CA CYS A 29 -3.042 -1.256 5.308 1.00 0.64 C ATOM 459 C CYS A 29 -3.706 -2.195 4.280 1.00 0.74 C ATOM 460 O CYS A 29 -4.699 -1.813 3.663 1.00 0.99 O ATOM 461 CB CYS A 29 -2.444 0.001 4.652 1.00 0.55 C ATOM 462 SG CYS A 29 -2.038 1.242 5.923 1.00 0.51 S ATOM 0 H CYS A 29 -1.094 -1.949 5.589 1.00 0.59 H new ATOM 0 HA CYS A 29 -3.829 -0.935 5.991 1.00 0.64 H new ATOM 0 HB2 CYS A 29 -1.547 -0.264 4.092 1.00 0.55 H new ATOM 0 HB3 CYS A 29 -3.153 0.420 3.938 1.00 0.55 H new ATOM 467 N PHE A 30 -3.241 -3.444 4.148 1.00 0.64 N ATOM 468 CA PHE A 30 -3.914 -4.484 3.371 1.00 0.67 C ATOM 469 C PHE A 30 -5.370 -4.618 3.818 1.00 0.94 C ATOM 470 O PHE A 30 -5.651 -5.003 4.957 1.00 1.92 O ATOM 471 CB PHE A 30 -3.166 -5.819 3.506 1.00 0.90 C ATOM 472 CG PHE A 30 -3.895 -7.041 2.957 1.00 1.01 C ATOM 473 CD1 PHE A 30 -4.562 -7.001 1.716 1.00 1.59 C ATOM 474 CD2 PHE A 30 -3.911 -8.236 3.702 1.00 2.03 C ATOM 475 CE1 PHE A 30 -5.250 -8.134 1.244 1.00 1.65 C ATOM 476 CE2 PHE A 30 -4.576 -9.375 3.217 1.00 2.31 C ATOM 477 CZ PHE A 30 -5.247 -9.326 1.985 1.00 1.55 C ATOM 478 OXT PHE A 30 -6.250 -4.322 2.983 1.00 1.76 O ATOM 0 H PHE A 30 -2.376 -3.761 4.585 1.00 0.64 H new ATOM 0 HA PHE A 30 -3.908 -4.201 2.318 1.00 0.67 H new ATOM 0 HB2 PHE A 30 -2.207 -5.731 2.996 1.00 0.90 H new ATOM 0 HB3 PHE A 30 -2.951 -5.990 4.561 1.00 0.90 H new ATOM 0 HD1 PHE A 30 -4.545 -6.097 1.125 1.00 1.59 H new ATOM 0 HD2 PHE A 30 -3.407 -8.278 4.656 1.00 2.03 H new ATOM 0 HE1 PHE A 30 -5.783 -8.086 0.306 1.00 1.65 H new ATOM 0 HE2 PHE A 30 -4.571 -10.289 3.793 1.00 2.31 H new ATOM 0 HZ PHE A 30 -5.758 -10.200 1.610 1.00 1.55 H new TER 488 PHE A 30 HETATM 489 ZN ZN A 31 -0.840 2.843 4.737 1.00 0.35 ZN