USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=6 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 -163:sc= -0.0191 (180deg=-0.347) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.061) 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+ -159:sc= 1.21 (180deg=0.169) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 20 CYS SG : rot -43:sc= -0.281 USER MOD Single : A 23 LYS NZ :NH3+ 172:sc=-0.00774 (180deg=-0.103) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 8.020 9.426 -7.434 1.00 2.55 C HETATM 2 O ACE A 0 8.476 8.333 -7.771 1.00 3.21 O HETATM 3 CH3 ACE A 0 8.938 10.462 -6.804 1.00 3.32 C HETATM 0 H1 ACE A 0 8.948 11.362 -7.419 1.00 3.32 H new HETATM 0 H2 ACE A 0 8.577 10.709 -5.806 1.00 3.32 H new HETATM 0 H3 ACE A 0 9.948 10.059 -6.735 1.00 3.32 H new ATOM 7 N MET A 1 6.783 9.829 -7.742 1.00 2.17 N ATOM 8 CA MET A 1 5.791 9.055 -8.493 1.00 1.82 C ATOM 9 C MET A 1 5.578 7.653 -7.902 1.00 1.60 C ATOM 10 O MET A 1 5.385 6.672 -8.626 1.00 2.01 O ATOM 11 CB MET A 1 6.150 9.060 -9.990 1.00 2.54 C ATOM 12 CG MET A 1 6.157 10.479 -10.582 1.00 3.11 C ATOM 13 SD MET A 1 6.883 10.620 -12.238 1.00 4.71 S ATOM 14 CE MET A 1 8.621 10.281 -11.842 1.00 5.95 C ATOM 0 H MET A 1 6.431 10.744 -7.462 1.00 2.17 H new ATOM 0 HA MET A 1 4.817 9.536 -8.398 1.00 1.82 H new ATOM 0 HB2 MET A 1 7.131 8.606 -10.128 1.00 2.54 H new ATOM 0 HB3 MET A 1 5.435 8.444 -10.535 1.00 2.54 H new ATOM 0 HG2 MET A 1 5.131 10.845 -10.620 1.00 3.11 H new ATOM 0 HG3 MET A 1 6.704 11.135 -9.905 1.00 3.11 H new ATOM 0 HE1 MET A 1 9.253 10.615 -12.664 1.00 5.95 H new ATOM 0 HE2 MET A 1 8.897 10.813 -10.932 1.00 5.95 H new ATOM 0 HE3 MET A 1 8.758 9.210 -11.692 1.00 5.95 H new ATOM 24 N ASN A 2 5.609 7.543 -6.574 1.00 1.30 N ATOM 25 CA ASN A 2 5.209 6.343 -5.839 1.00 1.04 C ATOM 26 C ASN A 2 3.686 6.361 -5.617 1.00 0.82 C ATOM 27 O ASN A 2 3.084 7.440 -5.646 1.00 0.95 O ATOM 28 CB ASN A 2 5.983 6.278 -4.511 1.00 1.11 C ATOM 29 CG ASN A 2 7.359 5.654 -4.711 1.00 1.42 C ATOM 30 OD1 ASN A 2 7.472 4.483 -5.068 1.00 1.62 O ATOM 31 ND2 ASN A 2 8.428 6.415 -4.566 1.00 1.74 N ATOM 0 H ASN A 2 5.919 8.301 -5.966 1.00 1.30 H new ATOM 0 HA ASN A 2 5.450 5.448 -6.412 1.00 1.04 H new ATOM 0 HB2 ASN A 2 6.091 7.282 -4.099 1.00 1.11 H new ATOM 0 HB3 ASN A 2 5.417 5.695 -3.784 1.00 1.11 H new ATOM 0 HD21 ASN A 2 9.355 6.032 -4.751 1.00 1.74 H new ATOM 0 HD22 ASN A 2 8.327 7.386 -4.270 1.00 1.74 H new ATOM 38 N PRO A 3 3.030 5.208 -5.404 1.00 0.70 N ATOM 39 CA PRO A 3 1.606 5.157 -5.071 1.00 0.64 C ATOM 40 C PRO A 3 1.356 5.703 -3.658 1.00 0.59 C ATOM 41 O PRO A 3 2.291 5.858 -2.870 1.00 0.66 O ATOM 42 CB PRO A 3 1.221 3.678 -5.194 1.00 0.86 C ATOM 43 CG PRO A 3 2.523 2.934 -4.911 1.00 0.99 C ATOM 44 CD PRO A 3 3.596 3.869 -5.460 1.00 0.87 C ATOM 0 HA PRO A 3 1.002 5.777 -5.733 1.00 0.64 H new ATOM 0 HB2 PRO A 3 0.443 3.407 -4.480 1.00 0.86 H new ATOM 0 HB3 PRO A 3 0.837 3.447 -6.187 1.00 0.86 H new ATOM 0 HG2 PRO A 3 2.657 2.752 -3.845 1.00 0.99 H new ATOM 0 HG3 PRO A 3 2.546 1.963 -5.406 1.00 0.99 H new ATOM 0 HD2 PRO A 3 4.508 3.806 -4.867 1.00 0.87 H new ATOM 0 HD3 PRO A 3 3.861 3.600 -6.482 1.00 0.87 H new ATOM 52 N ASN A 4 0.092 5.944 -3.300 1.00 0.62 N ATOM 53 CA ASN A 4 -0.314 6.280 -1.936 1.00 0.61 C ATOM 54 C ASN A 4 -1.215 5.173 -1.405 1.00 0.61 C ATOM 55 O ASN A 4 -1.831 4.426 -2.166 1.00 0.65 O ATOM 56 CB ASN A 4 -1.036 7.636 -1.851 1.00 0.79 C ATOM 57 CG ASN A 4 -0.141 8.833 -2.149 1.00 0.87 C ATOM 58 OD1 ASN A 4 0.614 9.302 -1.295 1.00 1.46 O ATOM 59 ND2 ASN A 4 -0.216 9.356 -3.360 1.00 1.29 N ATOM 0 H ASN A 4 -0.686 5.910 -3.958 1.00 0.62 H new ATOM 0 HA ASN A 4 0.586 6.367 -1.328 1.00 0.61 H new ATOM 0 HB2 ASN A 4 -1.871 7.636 -2.551 1.00 0.79 H new ATOM 0 HB3 ASN A 4 -1.458 7.750 -0.852 1.00 0.79 H new ATOM 0 HD21 ASN A 4 0.358 10.164 -3.603 1.00 1.29 H new ATOM 0 HD22 ASN A 4 -0.848 8.952 -4.052 1.00 1.29 H new ATOM 66 N CYS A 5 -1.297 5.077 -0.083 1.00 0.71 N ATOM 67 CA CYS A 5 -2.107 4.124 0.637 1.00 0.72 C ATOM 68 C CYS A 5 -3.574 4.445 0.360 1.00 0.67 C ATOM 69 O CYS A 5 -4.072 5.520 0.723 1.00 0.76 O ATOM 70 CB CYS A 5 -1.724 4.238 2.113 1.00 0.83 C ATOM 71 SG CYS A 5 -2.286 2.835 3.117 1.00 0.67 S ATOM 0 H CYS A 5 -0.773 5.694 0.537 1.00 0.71 H new ATOM 0 HA CYS A 5 -1.944 3.092 0.326 1.00 0.72 H new ATOM 0 HB2 CYS A 5 -0.640 4.321 2.194 1.00 0.83 H new ATOM 0 HB3 CYS A 5 -2.145 5.157 2.520 1.00 0.83 H new ATOM 76 N ALA A 6 -4.276 3.497 -0.254 1.00 0.69 N ATOM 77 CA ALA A 6 -5.727 3.505 -0.373 1.00 0.77 C ATOM 78 C ALA A 6 -6.414 3.217 0.980 1.00 0.64 C ATOM 79 O ALA A 6 -7.618 2.956 1.005 1.00 0.92 O ATOM 80 CB ALA A 6 -6.144 2.517 -1.471 1.00 1.02 C ATOM 0 H ALA A 6 -3.841 2.685 -0.692 1.00 0.69 H new ATOM 0 HA ALA A 6 -6.061 4.501 -0.662 1.00 0.77 H new ATOM 0 HB1 ALA A 6 -7.230 2.517 -1.567 1.00 1.02 H new ATOM 0 HB2 ALA A 6 -5.696 2.816 -2.419 1.00 1.02 H new ATOM 0 HB3 ALA A 6 -5.803 1.516 -1.208 1.00 1.02 H new ATOM 86 N ARG A 7 -5.696 3.235 2.114 1.00 0.56 N ATOM 87 CA ARG A 7 -6.295 3.051 3.434 1.00 0.45 C ATOM 88 C ARG A 7 -5.929 4.183 4.387 1.00 0.55 C ATOM 89 O ARG A 7 -6.850 4.807 4.926 1.00 0.80 O ATOM 90 CB ARG A 7 -5.931 1.665 3.990 1.00 0.45 C ATOM 91 CG ARG A 7 -7.068 0.988 4.771 1.00 0.86 C ATOM 92 CD ARG A 7 -7.962 0.087 3.902 1.00 2.85 C ATOM 93 NE ARG A 7 -8.597 0.795 2.773 1.00 4.25 N ATOM 94 CZ ARG A 7 -9.541 0.307 1.962 1.00 5.90 C ATOM 95 NH1 ARG A 7 -10.135 -0.850 2.231 1.00 6.48 N ATOM 96 NH2 ARG A 7 -9.911 1.005 0.899 1.00 7.45 N ATOM 0 H ARG A 7 -4.686 3.378 2.136 1.00 0.56 H new ATOM 0 HA ARG A 7 -7.379 3.092 3.332 1.00 0.45 H new ATOM 0 HB2 ARG A 7 -5.637 1.019 3.163 1.00 0.45 H new ATOM 0 HB3 ARG A 7 -5.063 1.763 4.643 1.00 0.45 H new ATOM 0 HG2 ARG A 7 -6.639 0.392 5.576 1.00 0.86 H new ATOM 0 HG3 ARG A 7 -7.685 1.756 5.237 1.00 0.86 H new ATOM 0 HD2 ARG A 7 -7.364 -0.737 3.513 1.00 2.85 H new ATOM 0 HD3 ARG A 7 -8.739 -0.351 4.528 1.00 2.85 H new ATOM 0 HE ARG A 7 -8.285 1.750 2.594 1.00 4.25 H new ATOM 0 HH11 ARG A 7 -9.872 -1.377 3.064 1.00 6.48 H new ATOM 0 HH12 ARG A 7 -10.854 -1.212 1.605 1.00 6.48 H new ATOM 0 HH21 ARG A 7 -9.476 1.907 0.705 1.00 7.45 H new ATOM 0 HH22 ARG A 7 -10.630 0.640 0.275 1.00 7.45 H new ATOM 110 N CYS A 8 -4.639 4.478 4.599 1.00 0.48 N ATOM 111 CA CYS A 8 -4.257 5.521 5.543 1.00 0.54 C ATOM 112 C CYS A 8 -4.310 6.892 4.866 1.00 0.65 C ATOM 113 O CYS A 8 -5.034 7.783 5.315 1.00 1.01 O ATOM 114 CB CYS A 8 -2.913 5.209 6.206 1.00 0.53 C ATOM 115 SG CYS A 8 -1.540 5.322 5.044 1.00 0.57 S ATOM 0 H CYS A 8 -3.858 4.014 4.135 1.00 0.48 H new ATOM 0 HA CYS A 8 -4.979 5.550 6.359 1.00 0.54 H new ATOM 0 HB2 CYS A 8 -2.747 5.902 7.031 1.00 0.53 H new ATOM 0 HB3 CYS A 8 -2.944 4.207 6.633 1.00 0.53 H new ATOM 120 N GLY A 9 -3.646 7.010 3.719 1.00 0.69 N ATOM 121 CA GLY A 9 -3.452 8.228 2.951 1.00 0.81 C ATOM 122 C GLY A 9 -1.983 8.638 2.813 1.00 0.74 C ATOM 123 O GLY A 9 -1.725 9.687 2.224 1.00 0.82 O ATOM 0 H GLY A 9 -3.203 6.205 3.277 1.00 0.69 H new ATOM 0 HA2 GLY A 9 -3.878 8.092 1.957 1.00 0.81 H new ATOM 0 HA3 GLY A 9 -4.004 9.039 3.426 1.00 0.81 H new ATOM 127 N LYS A 10 -1.010 7.882 3.336 1.00 0.68 N ATOM 128 CA LYS A 10 0.415 8.208 3.234 1.00 0.69 C ATOM 129 C LYS A 10 1.029 7.507 2.022 1.00 0.65 C ATOM 130 O LYS A 10 0.507 6.487 1.575 1.00 0.64 O ATOM 131 CB LYS A 10 1.146 7.736 4.499 1.00 0.69 C ATOM 132 CG LYS A 10 0.491 8.209 5.803 1.00 0.83 C ATOM 133 CD LYS A 10 1.395 7.837 6.983 1.00 1.32 C ATOM 134 CE LYS A 10 0.729 8.063 8.339 1.00 2.70 C ATOM 135 NZ LYS A 10 0.504 9.479 8.678 1.00 3.26 N ATOM 0 H LYS A 10 -1.193 7.018 3.847 1.00 0.68 H new ATOM 0 HA LYS A 10 0.518 9.287 3.124 1.00 0.69 H new ATOM 0 HB2 LYS A 10 1.188 6.647 4.498 1.00 0.69 H new ATOM 0 HB3 LYS A 10 2.175 8.095 4.469 1.00 0.69 H new ATOM 0 HG2 LYS A 10 0.334 9.287 5.775 1.00 0.83 H new ATOM 0 HG3 LYS A 10 -0.489 7.747 5.920 1.00 0.83 H new ATOM 0 HD2 LYS A 10 1.684 6.790 6.896 1.00 1.32 H new ATOM 0 HD3 LYS A 10 2.311 8.426 6.932 1.00 1.32 H new ATOM 0 HE2 LYS A 10 -0.229 7.543 8.351 1.00 2.70 H new ATOM 0 HE3 LYS A 10 1.348 7.610 9.114 1.00 2.70 H new ATOM 0 HZ1 LYS A 10 0.050 9.545 9.611 1.00 3.26 H new ATOM 0 HZ2 LYS A 10 1.415 9.980 8.701 1.00 3.26 H new ATOM 0 HZ3 LYS A 10 -0.112 9.914 7.962 1.00 3.26 H new ATOM 149 N ILE A 11 2.129 8.033 1.482 1.00 0.65 N ATOM 150 CA ILE A 11 2.838 7.424 0.358 1.00 0.63 C ATOM 151 C ILE A 11 3.249 5.975 0.681 1.00 0.58 C ATOM 152 O ILE A 11 3.656 5.688 1.815 1.00 0.58 O ATOM 153 CB ILE A 11 3.958 8.366 -0.141 1.00 0.65 C ATOM 154 CG1 ILE A 11 4.152 8.183 -1.661 1.00 0.78 C ATOM 155 CG2 ILE A 11 5.263 8.217 0.655 1.00 0.74 C ATOM 156 CD1 ILE A 11 5.068 9.234 -2.292 1.00 1.19 C ATOM 0 H ILE A 11 2.555 8.898 1.815 1.00 0.65 H new ATOM 0 HA ILE A 11 2.176 7.313 -0.500 1.00 0.63 H new ATOM 0 HB ILE A 11 3.645 9.395 0.039 1.00 0.65 H new ATOM 0 HG12 ILE A 11 4.566 7.192 -1.849 1.00 0.78 H new ATOM 0 HG13 ILE A 11 3.179 8.220 -2.150 1.00 0.78 H new ATOM 0 HG21 ILE A 11 6.011 8.903 0.259 1.00 0.74 H new ATOM 0 HG22 ILE A 11 5.078 8.448 1.704 1.00 0.74 H new ATOM 0 HG23 ILE A 11 5.627 7.193 0.568 1.00 0.74 H new ATOM 0 HD11 ILE A 11 5.158 9.043 -3.361 1.00 1.19 H new ATOM 0 HD12 ILE A 11 4.645 10.226 -2.135 1.00 1.19 H new ATOM 0 HD13 ILE A 11 6.054 9.182 -1.830 1.00 1.19 H new ATOM 168 N VAL A 12 3.178 5.072 -0.296 1.00 0.67 N ATOM 169 CA VAL A 12 3.537 3.653 -0.207 1.00 0.68 C ATOM 170 C VAL A 12 4.892 3.476 -0.899 1.00 0.68 C ATOM 171 O VAL A 12 5.369 4.380 -1.588 1.00 1.21 O ATOM 172 CB VAL A 12 2.383 2.799 -0.800 1.00 0.85 C ATOM 173 CG1 VAL A 12 2.708 1.321 -1.096 1.00 0.92 C ATOM 174 CG2 VAL A 12 1.194 2.800 0.170 1.00 0.94 C ATOM 0 H VAL A 12 2.849 5.324 -1.228 1.00 0.67 H new ATOM 0 HA VAL A 12 3.655 3.306 0.819 1.00 0.68 H new ATOM 0 HB VAL A 12 2.174 3.275 -1.758 1.00 0.85 H new ATOM 0 HG11 VAL A 12 1.826 0.829 -1.506 1.00 0.92 H new ATOM 0 HG12 VAL A 12 3.523 1.265 -1.818 1.00 0.92 H new ATOM 0 HG13 VAL A 12 3.006 0.822 -0.174 1.00 0.92 H new ATOM 0 HG21 VAL A 12 0.384 2.201 -0.246 1.00 0.94 H new ATOM 0 HG22 VAL A 12 1.504 2.377 1.126 1.00 0.94 H new ATOM 0 HG23 VAL A 12 0.848 3.823 0.321 1.00 0.94 H new ATOM 184 N TYR A 13 5.553 2.344 -0.654 1.00 0.94 N ATOM 185 CA TYR A 13 6.886 2.052 -1.147 1.00 1.01 C ATOM 186 C TYR A 13 6.921 0.627 -1.684 1.00 1.13 C ATOM 187 O TYR A 13 6.335 -0.267 -1.061 1.00 1.04 O ATOM 188 CB TYR A 13 7.900 2.177 -0.003 1.00 1.11 C ATOM 189 CG TYR A 13 8.190 3.601 0.410 1.00 1.09 C ATOM 190 CD1 TYR A 13 7.402 4.239 1.387 1.00 2.27 C ATOM 191 CD2 TYR A 13 9.257 4.289 -0.193 1.00 2.33 C ATOM 192 CE1 TYR A 13 7.684 5.563 1.766 1.00 2.21 C ATOM 193 CE2 TYR A 13 9.552 5.604 0.192 1.00 2.55 C ATOM 194 CZ TYR A 13 8.766 6.248 1.171 1.00 1.41 C ATOM 195 OH TYR A 13 9.034 7.537 1.494 1.00 1.70 O ATOM 0 H TYR A 13 5.160 1.589 -0.092 1.00 0.94 H new ATOM 0 HA TYR A 13 7.139 2.757 -1.939 1.00 1.01 H new ATOM 0 HB2 TYR A 13 7.526 1.628 0.861 1.00 1.11 H new ATOM 0 HB3 TYR A 13 8.833 1.700 -0.304 1.00 1.11 H new ATOM 0 HD1 TYR A 13 6.580 3.710 1.846 1.00 2.27 H new ATOM 0 HD2 TYR A 13 9.850 3.804 -0.954 1.00 2.33 H new ATOM 0 HE1 TYR A 13 7.075 6.055 2.510 1.00 2.21 H new ATOM 0 HE2 TYR A 13 10.382 6.125 -0.261 1.00 2.55 H new ATOM 0 HH TYR A 13 9.815 7.845 0.988 1.00 1.70 H new ATOM 205 N PRO A 14 7.704 0.362 -2.742 1.00 1.33 N ATOM 206 CA PRO A 14 7.825 -0.969 -3.315 1.00 1.41 C ATOM 207 C PRO A 14 8.613 -1.927 -2.420 1.00 1.22 C ATOM 208 O PRO A 14 8.603 -3.129 -2.660 1.00 1.87 O ATOM 209 CB PRO A 14 8.517 -0.771 -4.662 1.00 1.80 C ATOM 210 CG PRO A 14 9.363 0.474 -4.418 1.00 1.80 C ATOM 211 CD PRO A 14 8.482 1.320 -3.512 1.00 1.54 C ATOM 0 HA PRO A 14 6.844 -1.433 -3.423 1.00 1.41 H new ATOM 0 HB2 PRO A 14 9.129 -1.631 -4.934 1.00 1.80 H new ATOM 0 HB3 PRO A 14 7.800 -0.622 -5.469 1.00 1.80 H new ATOM 0 HG2 PRO A 14 10.312 0.229 -3.942 1.00 1.80 H new ATOM 0 HG3 PRO A 14 9.597 0.991 -5.349 1.00 1.80 H new ATOM 0 HD2 PRO A 14 9.081 1.956 -2.861 1.00 1.54 H new ATOM 0 HD3 PRO A 14 7.835 1.978 -4.093 1.00 1.54 H new ATOM 219 N THR A 15 9.285 -1.417 -1.391 1.00 1.00 N ATOM 220 CA THR A 15 9.927 -2.217 -0.361 1.00 1.04 C ATOM 221 C THR A 15 8.891 -2.794 0.627 1.00 0.91 C ATOM 222 O THR A 15 9.206 -3.740 1.347 1.00 1.30 O ATOM 223 CB THR A 15 10.972 -1.320 0.327 1.00 1.38 C ATOM 224 OG1 THR A 15 11.766 -0.632 -0.642 1.00 2.49 O ATOM 225 CG2 THR A 15 11.909 -2.079 1.262 1.00 1.94 C ATOM 0 H THR A 15 9.399 -0.413 -1.250 1.00 1.00 H new ATOM 0 HA THR A 15 10.424 -3.085 -0.794 1.00 1.04 H new ATOM 0 HB THR A 15 10.396 -0.617 0.928 1.00 1.38 H new ATOM 0 HG1 THR A 15 12.423 -0.066 -0.185 1.00 2.49 H new ATOM 0 HG21 THR A 15 12.618 -1.383 1.711 1.00 1.94 H new ATOM 0 HG22 THR A 15 11.327 -2.561 2.048 1.00 1.94 H new ATOM 0 HG23 THR A 15 12.453 -2.836 0.697 1.00 1.94 H new ATOM 233 N GLU A 16 7.654 -2.273 0.668 1.00 0.71 N ATOM 234 CA GLU A 16 6.606 -2.773 1.561 1.00 0.86 C ATOM 235 C GLU A 16 5.418 -3.358 0.800 1.00 1.15 C ATOM 236 O GLU A 16 4.785 -4.267 1.335 1.00 2.06 O ATOM 237 CB GLU A 16 6.156 -1.671 2.536 1.00 0.87 C ATOM 238 CG GLU A 16 5.252 -2.235 3.636 1.00 1.74 C ATOM 239 CD GLU A 16 5.214 -1.314 4.848 1.00 1.97 C ATOM 240 OE1 GLU A 16 6.099 -1.409 5.726 1.00 3.04 O ATOM 241 OE2 GLU A 16 4.274 -0.506 4.957 1.00 2.59 O ATOM 0 H GLU A 16 7.356 -1.493 0.081 1.00 0.71 H new ATOM 0 HA GLU A 16 7.037 -3.592 2.137 1.00 0.86 H new ATOM 0 HB2 GLU A 16 7.031 -1.202 2.986 1.00 0.87 H new ATOM 0 HB3 GLU A 16 5.624 -0.893 1.988 1.00 0.87 H new ATOM 0 HG2 GLU A 16 4.243 -2.369 3.247 1.00 1.74 H new ATOM 0 HG3 GLU A 16 5.611 -3.219 3.936 1.00 1.74 H new ATOM 248 N LYS A 17 5.154 -2.879 -0.426 1.00 0.75 N ATOM 249 CA LYS A 17 3.990 -3.157 -1.274 1.00 0.85 C ATOM 250 C LYS A 17 3.248 -4.447 -0.916 1.00 0.91 C ATOM 251 O LYS A 17 3.649 -5.549 -1.283 1.00 1.42 O ATOM 252 CB LYS A 17 4.361 -3.065 -2.770 1.00 1.07 C ATOM 253 CG LYS A 17 5.389 -4.106 -3.243 1.00 2.46 C ATOM 254 CD LYS A 17 5.848 -3.908 -4.692 1.00 2.48 C ATOM 255 CE LYS A 17 6.767 -5.041 -5.165 1.00 3.88 C ATOM 256 NZ LYS A 17 7.918 -5.257 -4.264 1.00 4.95 N ATOM 0 H LYS A 17 5.801 -2.237 -0.883 1.00 0.75 H new ATOM 0 HA LYS A 17 3.263 -2.371 -1.066 1.00 0.85 H new ATOM 0 HB2 LYS A 17 3.453 -3.176 -3.363 1.00 1.07 H new ATOM 0 HB3 LYS A 17 4.754 -2.069 -2.972 1.00 1.07 H new ATOM 0 HG2 LYS A 17 6.259 -4.067 -2.588 1.00 2.46 H new ATOM 0 HG3 LYS A 17 4.957 -5.102 -3.141 1.00 2.46 H new ATOM 0 HD2 LYS A 17 4.976 -3.853 -5.344 1.00 2.48 H new ATOM 0 HD3 LYS A 17 6.372 -2.956 -4.779 1.00 2.48 H new ATOM 0 HE2 LYS A 17 6.191 -5.963 -5.239 1.00 3.88 H new ATOM 0 HE3 LYS A 17 7.133 -4.812 -6.166 1.00 3.88 H new ATOM 0 HZ1 LYS A 17 8.673 -5.754 -4.778 1.00 4.95 H new ATOM 0 HZ2 LYS A 17 8.274 -4.339 -3.929 1.00 4.95 H new ATOM 0 HZ3 LYS A 17 7.619 -5.830 -3.450 1.00 4.95 H new ATOM 270 N VAL A 18 2.168 -4.318 -0.155 1.00 0.70 N ATOM 271 CA VAL A 18 1.236 -5.400 0.035 1.00 0.83 C ATOM 272 C VAL A 18 0.635 -5.742 -1.317 1.00 1.00 C ATOM 273 O VAL A 18 0.251 -4.844 -2.068 1.00 1.14 O ATOM 274 CB VAL A 18 0.162 -4.977 1.027 1.00 0.85 C ATOM 275 CG1 VAL A 18 -1.023 -5.938 1.123 1.00 1.69 C ATOM 276 CG2 VAL A 18 0.773 -4.835 2.417 1.00 1.71 C ATOM 0 H VAL A 18 1.923 -3.461 0.341 1.00 0.70 H new ATOM 0 HA VAL A 18 1.734 -6.281 0.441 1.00 0.83 H new ATOM 0 HB VAL A 18 -0.224 -4.029 0.651 1.00 0.85 H new ATOM 0 HG11 VAL A 18 -1.740 -5.560 1.852 1.00 1.69 H new ATOM 0 HG12 VAL A 18 -1.505 -6.020 0.149 1.00 1.69 H new ATOM 0 HG13 VAL A 18 -0.670 -6.920 1.437 1.00 1.69 H new ATOM 0 HG21 VAL A 18 0.001 -4.532 3.125 1.00 1.71 H new ATOM 0 HG22 VAL A 18 1.196 -5.790 2.728 1.00 1.71 H new ATOM 0 HG23 VAL A 18 1.560 -4.081 2.393 1.00 1.71 H new ATOM 286 N ASN A 19 0.508 -7.035 -1.581 1.00 1.29 N ATOM 287 CA ASN A 19 0.042 -7.568 -2.845 1.00 1.57 C ATOM 288 C ASN A 19 -1.460 -7.791 -2.707 1.00 1.16 C ATOM 289 O ASN A 19 -1.910 -8.365 -1.713 1.00 1.98 O ATOM 290 CB ASN A 19 0.774 -8.892 -3.162 1.00 2.69 C ATOM 291 CG ASN A 19 2.236 -8.908 -2.713 1.00 3.88 C ATOM 292 OD1 ASN A 19 2.526 -9.234 -1.560 1.00 5.32 O ATOM 293 ND2 ASN A 19 3.166 -8.514 -3.561 1.00 4.19 N ATOM 0 H ASN A 19 0.734 -7.759 -0.899 1.00 1.29 H new ATOM 0 HA ASN A 19 0.248 -6.881 -3.666 1.00 1.57 H new ATOM 0 HB2 ASN A 19 0.246 -9.714 -2.679 1.00 2.69 H new ATOM 0 HB3 ASN A 19 0.731 -9.073 -4.236 1.00 2.69 H new ATOM 0 HD21 ASN A 19 4.142 -8.476 -3.266 1.00 4.19 H new ATOM 0 HD22 ASN A 19 2.910 -8.248 -4.512 1.00 4.19 H new ATOM 300 N CYS A 20 -2.249 -7.281 -3.651 1.00 0.83 N ATOM 301 CA CYS A 20 -3.707 -7.325 -3.650 1.00 1.11 C ATOM 302 C CYS A 20 -4.230 -7.493 -5.084 1.00 1.23 C ATOM 303 O CYS A 20 -3.540 -8.070 -5.924 1.00 2.35 O ATOM 304 CB CYS A 20 -4.214 -6.053 -2.948 1.00 2.06 C ATOM 305 SG CYS A 20 -4.262 -6.358 -1.164 1.00 2.67 S ATOM 0 H CYS A 20 -1.872 -6.806 -4.471 1.00 0.83 H new ATOM 0 HA CYS A 20 -4.086 -8.186 -3.099 1.00 1.11 H new ATOM 0 HB2 CYS A 20 -3.558 -5.211 -3.170 1.00 2.06 H new ATOM 0 HB3 CYS A 20 -5.206 -5.789 -3.314 1.00 2.06 H new ATOM 0 HG CYS A 20 -4.753 -7.541 -0.939 1.00 2.67 H new ATOM 311 N LEU A 21 -5.472 -7.053 -5.324 1.00 0.99 N ATOM 312 CA LEU A 21 -6.198 -7.058 -6.588 1.00 0.97 C ATOM 313 C LEU A 21 -5.272 -6.530 -7.685 1.00 1.01 C ATOM 314 O LEU A 21 -4.773 -7.289 -8.511 1.00 1.59 O ATOM 315 CB LEU A 21 -7.476 -6.181 -6.484 1.00 1.42 C ATOM 316 CG LEU A 21 -8.592 -6.646 -5.528 1.00 1.32 C ATOM 317 CD1 LEU A 21 -8.283 -6.419 -4.038 1.00 1.83 C ATOM 318 CD2 LEU A 21 -9.884 -5.885 -5.833 1.00 1.97 C ATOM 0 H LEU A 21 -6.036 -6.653 -4.574 1.00 0.99 H new ATOM 0 HA LEU A 21 -6.510 -8.074 -6.829 1.00 0.97 H new ATOM 0 HB2 LEU A 21 -7.171 -5.180 -6.180 1.00 1.42 H new ATOM 0 HB3 LEU A 21 -7.905 -6.095 -7.482 1.00 1.42 H new ATOM 0 HG LEU A 21 -8.683 -7.719 -5.697 1.00 1.32 H new ATOM 0 HD11 LEU A 21 -9.119 -6.774 -3.435 1.00 1.83 H new ATOM 0 HD12 LEU A 21 -7.381 -6.967 -3.766 1.00 1.83 H new ATOM 0 HD13 LEU A 21 -8.130 -5.355 -3.856 1.00 1.83 H new ATOM 0 HD21 LEU A 21 -10.670 -6.217 -5.155 1.00 1.97 H new ATOM 0 HD22 LEU A 21 -9.717 -4.816 -5.700 1.00 1.97 H new ATOM 0 HD23 LEU A 21 -10.186 -6.079 -6.862 1.00 1.97 H new ATOM 330 N ASP A 22 -5.033 -5.225 -7.631 1.00 0.91 N ATOM 331 CA ASP A 22 -4.274 -4.400 -8.563 1.00 1.17 C ATOM 332 C ASP A 22 -3.670 -3.200 -7.810 1.00 1.09 C ATOM 333 O ASP A 22 -3.284 -2.198 -8.412 1.00 1.36 O ATOM 334 CB ASP A 22 -5.207 -3.921 -9.690 1.00 1.54 C ATOM 335 CG ASP A 22 -6.244 -2.902 -9.213 1.00 2.06 C ATOM 336 OD1 ASP A 22 -6.935 -3.162 -8.204 1.00 2.96 O ATOM 337 OD2 ASP A 22 -6.419 -1.845 -9.869 1.00 2.94 O ATOM 0 H ASP A 22 -5.400 -4.666 -6.861 1.00 0.91 H new ATOM 0 HA ASP A 22 -3.462 -4.980 -9.001 1.00 1.17 H new ATOM 0 HB2 ASP A 22 -4.609 -3.477 -10.486 1.00 1.54 H new ATOM 0 HB3 ASP A 22 -5.721 -4.781 -10.119 1.00 1.54 H new ATOM 342 N LYS A 23 -3.623 -3.257 -6.473 1.00 0.91 N ATOM 343 CA LYS A 23 -3.308 -2.137 -5.581 1.00 0.92 C ATOM 344 C LYS A 23 -2.070 -2.463 -4.759 1.00 0.95 C ATOM 345 O LYS A 23 -1.820 -3.643 -4.504 1.00 0.98 O ATOM 346 CB LYS A 23 -4.477 -1.896 -4.609 1.00 1.43 C ATOM 347 CG LYS A 23 -5.863 -1.717 -5.234 1.00 1.24 C ATOM 348 CD LYS A 23 -5.936 -0.502 -6.165 1.00 2.06 C ATOM 349 CE LYS A 23 -7.313 -0.372 -6.825 1.00 2.32 C ATOM 350 NZ LYS A 23 -8.418 -0.275 -5.852 1.00 2.24 N ATOM 0 H LYS A 23 -3.811 -4.120 -5.964 1.00 0.91 H new ATOM 0 HA LYS A 23 -3.135 -1.249 -6.189 1.00 0.92 H new ATOM 0 HB2 LYS A 23 -4.522 -2.736 -3.916 1.00 1.43 H new ATOM 0 HB3 LYS A 23 -4.252 -1.007 -4.019 1.00 1.43 H new ATOM 0 HG2 LYS A 23 -6.124 -2.615 -5.794 1.00 1.24 H new ATOM 0 HG3 LYS A 23 -6.604 -1.608 -4.442 1.00 1.24 H new ATOM 0 HD2 LYS A 23 -5.718 0.403 -5.599 1.00 2.06 H new ATOM 0 HD3 LYS A 23 -5.170 -0.588 -6.936 1.00 2.06 H new ATOM 0 HE2 LYS A 23 -7.321 0.512 -7.463 1.00 2.32 H new ATOM 0 HE3 LYS A 23 -7.481 -1.233 -7.471 1.00 2.32 H new ATOM 0 HZ1 LYS A 23 -9.303 -0.054 -6.352 1.00 2.24 H new ATOM 0 HZ2 LYS A 23 -8.520 -1.181 -5.351 1.00 2.24 H new ATOM 0 HZ3 LYS A 23 -8.211 0.478 -5.166 1.00 2.24 H new ATOM 364 N PHE A 24 -1.383 -1.443 -4.250 1.00 1.07 N ATOM 365 CA PHE A 24 -0.289 -1.597 -3.304 1.00 1.08 C ATOM 366 C PHE A 24 -0.629 -0.828 -2.039 1.00 1.00 C ATOM 367 O PHE A 24 -1.199 0.262 -2.110 1.00 1.24 O ATOM 368 CB PHE A 24 1.024 -1.104 -3.922 1.00 1.49 C ATOM 369 CG PHE A 24 1.463 -1.872 -5.154 1.00 2.27 C ATOM 370 CD1 PHE A 24 1.509 -3.280 -5.132 1.00 3.97 C ATOM 371 CD2 PHE A 24 1.851 -1.182 -6.318 1.00 2.25 C ATOM 372 CE1 PHE A 24 1.966 -3.988 -6.253 1.00 4.96 C ATOM 373 CE2 PHE A 24 2.323 -1.893 -7.434 1.00 3.03 C ATOM 374 CZ PHE A 24 2.389 -3.294 -7.396 1.00 4.26 C ATOM 0 H PHE A 24 -1.577 -0.471 -4.490 1.00 1.07 H new ATOM 0 HA PHE A 24 -0.155 -2.650 -3.055 1.00 1.08 H new ATOM 0 HB2 PHE A 24 0.916 -0.052 -4.184 1.00 1.49 H new ATOM 0 HB3 PHE A 24 1.811 -1.166 -3.170 1.00 1.49 H new ATOM 0 HD1 PHE A 24 1.191 -3.815 -4.249 1.00 3.97 H new ATOM 0 HD2 PHE A 24 1.786 -0.105 -6.353 1.00 2.25 H new ATOM 0 HE1 PHE A 24 1.992 -5.068 -6.236 1.00 4.96 H new ATOM 0 HE2 PHE A 24 2.635 -1.361 -8.321 1.00 3.03 H new ATOM 0 HZ PHE A 24 2.766 -3.839 -8.249 1.00 4.26 H new ATOM 384 N TRP A 25 -0.279 -1.398 -0.885 1.00 0.79 N ATOM 385 CA TRP A 25 -0.650 -0.864 0.419 1.00 0.64 C ATOM 386 C TRP A 25 0.586 -0.935 1.317 1.00 0.55 C ATOM 387 O TRP A 25 1.560 -1.624 0.990 1.00 0.81 O ATOM 388 CB TRP A 25 -1.781 -1.712 1.029 1.00 0.51 C ATOM 389 CG TRP A 25 -2.894 -2.117 0.116 1.00 0.58 C ATOM 390 CD1 TRP A 25 -2.827 -3.111 -0.802 1.00 0.66 C ATOM 391 CD2 TRP A 25 -4.253 -1.591 0.044 1.00 0.65 C ATOM 392 NE1 TRP A 25 -4.047 -3.219 -1.428 1.00 0.72 N ATOM 393 CE2 TRP A 25 -4.966 -2.318 -0.950 1.00 0.70 C ATOM 394 CE3 TRP A 25 -4.963 -0.588 0.728 1.00 0.82 C ATOM 395 CZ2 TRP A 25 -6.314 -2.072 -1.253 1.00 0.82 C ATOM 396 CZ3 TRP A 25 -6.316 -0.338 0.442 1.00 0.97 C ATOM 397 CH2 TRP A 25 -6.995 -1.071 -0.546 1.00 0.94 C ATOM 0 H TRP A 25 0.276 -2.252 -0.833 1.00 0.79 H new ATOM 0 HA TRP A 25 -1.000 0.164 0.325 1.00 0.64 H new ATOM 0 HB2 TRP A 25 -1.339 -2.617 1.446 1.00 0.51 H new ATOM 0 HB3 TRP A 25 -2.211 -1.155 1.861 1.00 0.51 H new ATOM 0 HD1 TRP A 25 -1.958 -3.719 -1.008 1.00 0.66 H new ATOM 0 HE1 TRP A 25 -4.247 -3.894 -2.166 1.00 0.72 H new ATOM 0 HE3 TRP A 25 -4.461 -0.002 1.484 1.00 0.82 H new ATOM 0 HZ2 TRP A 25 -6.818 -2.644 -2.018 1.00 0.82 H new ATOM 0 HZ3 TRP A 25 -6.842 0.430 0.990 1.00 0.97 H new ATOM 0 HH2 TRP A 25 -8.034 -0.865 -0.759 1.00 0.94 H new ATOM 408 N HIS A 26 0.523 -0.301 2.487 1.00 0.58 N ATOM 409 CA HIS A 26 1.441 -0.625 3.579 1.00 0.48 C ATOM 410 C HIS A 26 1.036 -1.946 4.198 1.00 0.44 C ATOM 411 O HIS A 26 -0.148 -2.285 4.183 1.00 0.49 O ATOM 412 CB HIS A 26 1.381 0.439 4.673 1.00 0.46 C ATOM 413 CG HIS A 26 1.801 1.774 4.157 1.00 0.51 C ATOM 414 ND1 HIS A 26 0.970 2.876 4.108 1.00 0.48 N ATOM 415 CD2 HIS A 26 3.009 2.083 3.595 1.00 0.57 C ATOM 416 CE1 HIS A 26 1.683 3.846 3.538 1.00 0.50 C ATOM 417 NE2 HIS A 26 2.914 3.405 3.227 1.00 0.56 N ATOM 0 H HIS A 26 -0.149 0.435 2.703 1.00 0.58 H new ATOM 0 HA HIS A 26 2.450 -0.674 3.170 1.00 0.48 H new ATOM 0 HB2 HIS A 26 0.366 0.502 5.066 1.00 0.46 H new ATOM 0 HB3 HIS A 26 2.027 0.148 5.502 1.00 0.46 H new ATOM 0 HD2 HIS A 26 3.858 1.428 3.467 1.00 0.57 H new ATOM 0 HE1 HIS A 26 1.322 4.847 3.352 1.00 0.50 H new ATOM 0 HE2 HIS A 26 3.653 3.957 2.792 1.00 0.56 H new ATOM 425 N LYS A 27 1.978 -2.641 4.839 1.00 0.43 N ATOM 426 CA LYS A 27 1.691 -3.858 5.583 1.00 0.50 C ATOM 427 C LYS A 27 0.596 -3.645 6.636 1.00 0.58 C ATOM 428 O LYS A 27 -0.286 -4.493 6.781 1.00 0.76 O ATOM 429 CB LYS A 27 3.004 -4.451 6.117 1.00 0.82 C ATOM 430 CG LYS A 27 3.583 -5.427 5.073 1.00 2.03 C ATOM 431 CD LYS A 27 5.013 -5.890 5.385 1.00 2.41 C ATOM 432 CE LYS A 27 5.298 -7.323 4.916 1.00 3.70 C ATOM 433 NZ LYS A 27 5.073 -7.569 3.473 1.00 5.15 N ATOM 0 H LYS A 27 2.961 -2.371 4.854 1.00 0.43 H new ATOM 0 HA LYS A 27 1.261 -4.607 4.918 1.00 0.50 H new ATOM 0 HB2 LYS A 27 3.719 -3.655 6.323 1.00 0.82 H new ATOM 0 HB3 LYS A 27 2.826 -4.971 7.058 1.00 0.82 H new ATOM 0 HG2 LYS A 27 2.934 -6.301 5.007 1.00 2.03 H new ATOM 0 HG3 LYS A 27 3.572 -4.947 4.095 1.00 2.03 H new ATOM 0 HD2 LYS A 27 5.720 -5.211 4.909 1.00 2.41 H new ATOM 0 HD3 LYS A 27 5.183 -5.825 6.460 1.00 2.41 H new ATOM 0 HE2 LYS A 27 6.334 -7.567 5.153 1.00 3.70 H new ATOM 0 HE3 LYS A 27 4.671 -8.007 5.487 1.00 3.70 H new ATOM 0 HZ1 LYS A 27 5.291 -8.562 3.252 1.00 5.15 H new ATOM 0 HZ2 LYS A 27 4.079 -7.372 3.238 1.00 5.15 H new ATOM 0 HZ3 LYS A 27 5.690 -6.946 2.914 1.00 5.15 H new ATOM 447 N ALA A 28 0.582 -2.483 7.295 1.00 0.79 N ATOM 448 CA ALA A 28 -0.450 -2.116 8.259 1.00 1.06 C ATOM 449 C ALA A 28 -1.835 -1.861 7.634 1.00 0.67 C ATOM 450 O ALA A 28 -2.830 -1.882 8.364 1.00 0.70 O ATOM 451 CB ALA A 28 0.006 -0.856 9.009 1.00 1.68 C ATOM 0 H ALA A 28 1.296 -1.765 7.170 1.00 0.79 H new ATOM 0 HA ALA A 28 -0.572 -2.967 8.929 1.00 1.06 H new ATOM 0 HB1 ALA A 28 -0.755 -0.569 9.734 1.00 1.68 H new ATOM 0 HB2 ALA A 28 0.942 -1.060 9.528 1.00 1.68 H new ATOM 0 HB3 ALA A 28 0.155 -0.043 8.298 1.00 1.68 H new ATOM 457 N CYS A 29 -1.924 -1.632 6.320 1.00 0.43 N ATOM 458 CA CYS A 29 -3.040 -0.963 5.658 1.00 0.41 C ATOM 459 C CYS A 29 -3.761 -1.809 4.592 1.00 0.53 C ATOM 460 O CYS A 29 -4.588 -1.238 3.886 1.00 0.95 O ATOM 461 CB CYS A 29 -2.505 0.336 5.034 1.00 0.42 C ATOM 462 SG CYS A 29 -1.984 1.544 6.300 1.00 0.44 S ATOM 0 H CYS A 29 -1.194 -1.919 5.668 1.00 0.43 H new ATOM 0 HA CYS A 29 -3.799 -0.772 6.417 1.00 0.41 H new ATOM 0 HB2 CYS A 29 -1.660 0.105 4.385 1.00 0.42 H new ATOM 0 HB3 CYS A 29 -3.277 0.780 4.406 1.00 0.42 H new ATOM 467 N PHE A 30 -3.477 -3.114 4.453 1.00 0.46 N ATOM 468 CA PHE A 30 -4.083 -4.009 3.447 1.00 0.58 C ATOM 469 C PHE A 30 -5.544 -3.626 3.176 1.00 1.65 C ATOM 470 O PHE A 30 -6.028 -3.721 2.045 1.00 3.35 O ATOM 471 CB PHE A 30 -3.948 -5.480 3.904 1.00 1.02 C ATOM 472 CG PHE A 30 -4.409 -6.571 2.933 1.00 0.91 C ATOM 473 CD1 PHE A 30 -5.756 -6.676 2.540 1.00 2.28 C ATOM 474 CD2 PHE A 30 -3.500 -7.537 2.453 1.00 2.06 C ATOM 475 CE1 PHE A 30 -6.174 -7.656 1.624 1.00 2.19 C ATOM 476 CE2 PHE A 30 -3.912 -8.519 1.533 1.00 2.21 C ATOM 477 CZ PHE A 30 -5.251 -8.580 1.115 1.00 1.05 C ATOM 478 OXT PHE A 30 -6.213 -3.217 4.150 1.00 1.71 O ATOM 0 H PHE A 30 -2.802 -3.591 5.051 1.00 0.46 H new ATOM 0 HA PHE A 30 -3.548 -3.896 2.504 1.00 0.58 H new ATOM 0 HB2 PHE A 30 -2.900 -5.663 4.141 1.00 1.02 H new ATOM 0 HB3 PHE A 30 -4.510 -5.596 4.831 1.00 1.02 H new ATOM 0 HD1 PHE A 30 -6.482 -5.990 2.950 1.00 2.28 H new ATOM 0 HD2 PHE A 30 -2.476 -7.523 2.796 1.00 2.06 H new ATOM 0 HE1 PHE A 30 -7.207 -7.697 1.312 1.00 2.19 H new ATOM 0 HE2 PHE A 30 -3.195 -9.229 1.147 1.00 2.21 H new ATOM 0 HZ PHE A 30 -5.567 -9.332 0.407 1.00 1.05 H new TER 488 PHE A 30 HETATM 489 ZN ZN A 31 -0.871 3.118 4.954 1.00 0.52 ZN