USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 258 hydrogens (0 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -116:sc= 0.0174 (180deg=-0.0466) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -2.21 K(o=-2.2,f=-1.2) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 83:sc= 0.248 USER MOD Single : A 19 SER OG : rot 98:sc= 0.924 USER MOD Single : A 20 GLN : amide:sc= -0.566 X(o=-0.57,f=-0.83) USER MOD Single : A 22 SER OG : rot 74:sc= 1.23 USER MOD Single : A 23 SER OG : rot 46:sc= 1.23 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -171:sc= 0.976 (180deg=0.901) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 15.442 10.486 -4.616 1.00 0.00 N1+ ATOM 2 CA MET A 1 15.183 9.173 -3.994 1.00 0.00 C ATOM 3 C MET A 1 13.765 9.129 -3.449 1.00 0.00 C ATOM 4 O MET A 1 13.284 10.136 -2.927 1.00 0.00 O ATOM 5 CB MET A 1 16.189 8.844 -2.881 1.00 0.00 C ATOM 6 CG MET A 1 17.617 8.658 -3.405 1.00 0.00 C ATOM 7 SD MET A 1 17.815 7.280 -4.568 1.00 0.00 S ATOM 8 CE MET A 1 19.622 7.250 -4.683 1.00 0.00 C ATOM 0 H1 MET A 1 15.614 10.360 -5.634 1.00 0.00 H new ATOM 0 H2 MET A 1 14.617 11.104 -4.479 1.00 0.00 H new ATOM 0 H3 MET A 1 16.277 10.921 -4.175 1.00 0.00 H new ATOM 0 HA MET A 1 15.303 8.416 -4.769 1.00 0.00 H new ATOM 0 HB2 MET A 1 16.180 9.645 -2.141 1.00 0.00 H new ATOM 0 HB3 MET A 1 15.873 7.934 -2.370 1.00 0.00 H new ATOM 0 HG2 MET A 1 17.934 9.579 -3.894 1.00 0.00 H new ATOM 0 HG3 MET A 1 18.284 8.501 -2.558 1.00 0.00 H new ATOM 0 HE1 MET A 1 19.930 6.456 -5.363 1.00 0.00 H new ATOM 0 HE2 MET A 1 19.979 8.209 -5.060 1.00 0.00 H new ATOM 0 HE3 MET A 1 20.046 7.067 -3.696 1.00 0.00 H new ATOM 20 N ARG A 2 13.095 7.974 -3.544 1.00 0.00 N ATOM 21 CA ARG A 2 11.728 7.761 -3.036 1.00 0.00 C ATOM 22 C ARG A 2 11.589 8.024 -1.530 1.00 0.00 C ATOM 23 O ARG A 2 12.469 7.654 -0.746 1.00 0.00 O ATOM 24 CB ARG A 2 11.251 6.336 -3.376 1.00 0.00 C ATOM 25 CG ARG A 2 10.971 6.145 -4.877 1.00 0.00 C ATOM 26 CD ARG A 2 10.478 4.724 -5.191 1.00 0.00 C ATOM 27 NE ARG A 2 11.530 3.710 -4.979 1.00 0.00 N ATOM 28 CZ ARG A 2 12.390 3.243 -5.866 1.00 0.00 C ATOM 29 NH1 ARG A 2 12.466 3.669 -7.095 1.00 0.00 N ATOM 30 NH2 ARG A 2 13.226 2.314 -5.526 1.00 0.00 N ATOM 0 H ARG A 2 13.492 7.144 -3.984 1.00 0.00 H new ATOM 0 HA ARG A 2 11.094 8.493 -3.536 1.00 0.00 H new ATOM 0 HB2 ARG A 2 12.007 5.619 -3.058 1.00 0.00 H new ATOM 0 HB3 ARG A 2 10.345 6.116 -2.811 1.00 0.00 H new ATOM 0 HG2 ARG A 2 10.224 6.869 -5.202 1.00 0.00 H new ATOM 0 HG3 ARG A 2 11.879 6.348 -5.445 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.619 4.492 -4.561 1.00 0.00 H new ATOM 0 HD3 ARG A 2 10.136 4.680 -6.225 1.00 0.00 H new ATOM 0 HE ARG A 2 11.601 3.325 -4.037 1.00 0.00 H new ATOM 0 HH11 ARG A 2 11.838 4.405 -7.420 1.00 0.00 H new ATOM 0 HH12 ARG A 2 13.153 3.267 -7.733 1.00 0.00 H new ATOM 0 HH21 ARG A 2 13.219 1.945 -4.575 1.00 0.00 H new ATOM 0 HH22 ARG A 2 13.891 1.952 -6.209 1.00 0.00 H new ATOM 44 N LYS A 3 10.458 8.616 -1.130 1.00 0.00 N ATOM 45 CA LYS A 3 9.987 8.755 0.266 1.00 0.00 C ATOM 46 C LYS A 3 9.604 7.403 0.877 1.00 0.00 C ATOM 47 O LYS A 3 9.729 7.162 2.077 1.00 0.00 O ATOM 48 CB LYS A 3 8.789 9.727 0.250 1.00 0.00 C ATOM 49 CG LYS A 3 8.220 10.071 1.638 1.00 0.00 C ATOM 50 CD LYS A 3 6.943 10.923 1.555 1.00 0.00 C ATOM 51 CE LYS A 3 5.752 10.096 1.039 1.00 0.00 C ATOM 52 NZ LYS A 3 4.451 10.769 1.263 1.00 0.00 N1+ ATOM 0 H LYS A 3 9.810 9.034 -1.798 1.00 0.00 H new ATOM 0 HA LYS A 3 10.788 9.146 0.893 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.095 10.651 -0.241 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.994 9.292 -0.356 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.003 9.149 2.177 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.974 10.607 2.214 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.708 11.327 2.540 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.112 11.773 0.894 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.880 9.907 -0.027 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.745 9.126 1.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.683 10.170 0.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.312 10.927 2.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.443 11.683 0.767 1.00 0.00 H new ATOM 66 N HIS A 4 9.126 6.533 0.002 1.00 0.00 N ATOM 67 CA HIS A 4 8.708 5.154 0.254 1.00 0.00 C ATOM 68 C HIS A 4 9.890 4.189 0.181 1.00 0.00 C ATOM 69 O HIS A 4 10.787 4.354 -0.645 1.00 0.00 O ATOM 70 CB HIS A 4 7.616 4.799 -0.758 1.00 0.00 C ATOM 71 CG HIS A 4 6.470 5.775 -0.711 1.00 0.00 C ATOM 72 ND1 HIS A 4 6.040 6.565 -1.781 1.00 0.00 N ATOM 73 CD2 HIS A 4 5.798 6.150 0.415 1.00 0.00 C ATOM 74 CE1 HIS A 4 5.063 7.344 -1.288 1.00 0.00 C ATOM 75 NE2 HIS A 4 4.894 7.111 0.023 1.00 0.00 N ATOM 0 H HIS A 4 9.009 6.787 -0.979 1.00 0.00 H new ATOM 0 HA HIS A 4 8.311 5.063 1.265 1.00 0.00 H new ATOM 0 HB2 HIS A 4 8.041 4.786 -1.762 1.00 0.00 H new ATOM 0 HB3 HIS A 4 7.246 3.794 -0.556 1.00 0.00 H new ATOM 0 HD2 HIS A 4 5.946 5.769 1.415 1.00 0.00 H new ATOM 0 HE1 HIS A 4 4.494 8.057 -1.865 1.00 0.00 H new ATOM 0 HE2 HIS A 4 4.211 7.569 0.627 1.00 0.00 H new ATOM 83 N LEU A 5 9.887 3.163 1.034 1.00 0.00 N ATOM 84 CA LEU A 5 11.054 2.317 1.321 1.00 0.00 C ATOM 85 C LEU A 5 10.663 0.834 1.503 1.00 0.00 C ATOM 86 O LEU A 5 9.739 0.359 0.842 1.00 0.00 O ATOM 87 CB LEU A 5 11.869 2.955 2.474 1.00 0.00 C ATOM 88 CG LEU A 5 11.193 3.060 3.859 1.00 0.00 C ATOM 89 CD1 LEU A 5 12.261 3.152 4.946 1.00 0.00 C ATOM 90 CD2 LEU A 5 10.315 4.308 3.987 1.00 0.00 C ATOM 0 H LEU A 5 9.056 2.888 1.558 1.00 0.00 H new ATOM 0 HA LEU A 5 11.725 2.282 0.463 1.00 0.00 H new ATOM 0 HB2 LEU A 5 12.788 2.381 2.592 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.158 3.960 2.165 1.00 0.00 H new ATOM 0 HG LEU A 5 10.572 2.171 3.970 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.781 3.226 5.922 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.888 2.261 4.916 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.877 4.035 4.777 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.863 4.335 4.978 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.926 5.199 3.843 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.530 4.280 3.231 1.00 0.00 H new ATOM 102 N GLY A 6 11.354 0.095 2.369 1.00 0.00 N ATOM 103 CA GLY A 6 11.252 -1.359 2.522 1.00 0.00 C ATOM 104 C GLY A 6 11.458 -1.718 3.987 1.00 0.00 C ATOM 105 O GLY A 6 12.503 -2.234 4.380 1.00 0.00 O ATOM 0 H GLY A 6 12.030 0.509 3.012 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.276 -1.706 2.183 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.999 -1.856 1.904 1.00 0.00 H new ATOM 109 N GLY A 7 10.483 -1.351 4.815 1.00 0.00 N ATOM 110 CA GLY A 7 10.564 -1.380 6.276 1.00 0.00 C ATOM 111 C GLY A 7 9.162 -1.395 6.891 1.00 0.00 C ATOM 112 O GLY A 7 8.227 -1.911 6.269 1.00 0.00 O ATOM 0 H GLY A 7 9.582 -1.013 4.477 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.118 -2.262 6.598 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.115 -0.510 6.633 1.00 0.00 H new ATOM 116 N CYS A 8 8.977 -0.753 8.049 1.00 0.00 N ATOM 117 CA CYS A 8 7.654 -0.453 8.607 1.00 0.00 C ATOM 118 C CYS A 8 6.708 0.302 7.656 1.00 0.00 C ATOM 119 O CYS A 8 5.495 0.160 7.779 1.00 0.00 O ATOM 120 CB CYS A 8 7.813 0.341 9.908 1.00 0.00 C ATOM 121 SG CYS A 8 8.278 -0.781 11.259 1.00 0.00 S ATOM 0 H CYS A 8 9.748 -0.424 8.630 1.00 0.00 H new ATOM 0 HA CYS A 8 7.184 -1.420 8.786 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.574 1.111 9.784 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.880 0.850 10.150 1.00 0.00 H new ATOM 0 HG CYS A 8 8.414 -0.102 12.359 1.00 0.00 H new ATOM 127 N TRP A 9 7.226 1.036 6.666 1.00 0.00 N ATOM 128 CA TRP A 9 6.444 1.682 5.621 1.00 0.00 C ATOM 129 C TRP A 9 5.476 0.727 4.897 1.00 0.00 C ATOM 130 O TRP A 9 4.334 1.083 4.604 1.00 0.00 O ATOM 131 CB TRP A 9 7.412 2.411 4.685 1.00 0.00 C ATOM 132 CG TRP A 9 6.853 2.644 3.330 1.00 0.00 C ATOM 133 CD1 TRP A 9 7.074 1.801 2.304 1.00 0.00 C ATOM 134 CD2 TRP A 9 5.690 3.446 2.950 1.00 0.00 C ATOM 135 NE1 TRP A 9 6.222 2.105 1.267 1.00 0.00 N ATOM 136 CE2 TRP A 9 5.300 3.062 1.633 1.00 0.00 C ATOM 137 CE3 TRP A 9 4.862 4.376 3.618 1.00 0.00 C ATOM 138 CZ2 TRP A 9 4.170 3.592 0.998 1.00 0.00 C ATOM 139 CZ3 TRP A 9 3.702 4.889 3.000 1.00 0.00 C ATOM 140 CH2 TRP A 9 3.359 4.507 1.692 1.00 0.00 C ATOM 0 H TRP A 9 8.229 1.198 6.572 1.00 0.00 H new ATOM 0 HA TRP A 9 5.772 2.412 6.073 1.00 0.00 H new ATOM 0 HB2 TRP A 9 7.683 3.369 5.128 1.00 0.00 H new ATOM 0 HB3 TRP A 9 8.329 1.829 4.597 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.807 1.008 2.296 1.00 0.00 H new ATOM 0 HE1 TRP A 9 6.267 1.676 0.343 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.121 4.699 4.616 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 3.924 3.301 -0.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.072 5.582 3.537 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.476 4.915 1.222 1.00 0.00 H new ATOM 151 N LEU A 10 5.884 -0.532 4.690 1.00 0.00 N ATOM 152 CA LEU A 10 5.041 -1.541 4.041 1.00 0.00 C ATOM 153 C LEU A 10 3.777 -1.863 4.846 1.00 0.00 C ATOM 154 O LEU A 10 2.788 -2.270 4.246 1.00 0.00 O ATOM 155 CB LEU A 10 5.857 -2.816 3.763 1.00 0.00 C ATOM 156 CG LEU A 10 7.031 -2.618 2.794 1.00 0.00 C ATOM 157 CD1 LEU A 10 7.830 -3.914 2.660 1.00 0.00 C ATOM 158 CD2 LEU A 10 6.590 -2.180 1.394 1.00 0.00 C ATOM 0 H LEU A 10 6.803 -0.877 4.967 1.00 0.00 H new ATOM 0 HA LEU A 10 4.704 -1.120 3.094 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.242 -3.200 4.708 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.191 -3.578 3.357 1.00 0.00 H new ATOM 0 HG LEU A 10 7.641 -1.822 3.221 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.660 -3.760 1.970 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.219 -4.204 3.636 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.182 -4.703 2.278 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.467 -2.058 0.758 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.934 -2.938 0.966 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.055 -1.233 1.461 1.00 0.00 H new ATOM 170 N ALA A 11 3.741 -1.607 6.159 1.00 0.00 N ATOM 171 CA ALA A 11 2.538 -1.762 6.979 1.00 0.00 C ATOM 172 C ALA A 11 1.398 -0.802 6.564 1.00 0.00 C ATOM 173 O ALA A 11 0.226 -1.101 6.806 1.00 0.00 O ATOM 174 CB ALA A 11 2.935 -1.571 8.450 1.00 0.00 C ATOM 0 H ALA A 11 4.553 -1.284 6.685 1.00 0.00 H new ATOM 0 HA ALA A 11 2.134 -2.763 6.826 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.054 -1.682 9.082 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.677 -2.320 8.727 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.356 -0.575 8.587 1.00 0.00 H new ATOM 180 N ILE A 12 1.715 0.324 5.909 1.00 0.00 N ATOM 181 CA ILE A 12 0.743 1.259 5.316 1.00 0.00 C ATOM 182 C ILE A 12 0.251 0.766 3.941 1.00 0.00 C ATOM 183 O ILE A 12 -0.922 0.932 3.600 1.00 0.00 O ATOM 184 CB ILE A 12 1.360 2.681 5.247 1.00 0.00 C ATOM 185 CG1 ILE A 12 1.680 3.235 6.660 1.00 0.00 C ATOM 186 CG2 ILE A 12 0.404 3.671 4.562 1.00 0.00 C ATOM 187 CD1 ILE A 12 3.134 3.016 7.093 1.00 0.00 C ATOM 0 H ILE A 12 2.682 0.619 5.772 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.139 1.304 5.954 1.00 0.00 H new ATOM 0 HB ILE A 12 2.280 2.585 4.670 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.461 4.303 6.680 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.019 2.760 7.385 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.865 4.658 4.529 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.197 3.333 3.547 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.528 3.724 5.124 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.283 3.429 8.091 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.353 1.948 7.106 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.802 3.515 6.390 1.00 0.00 H new ATOM 199 N VAL A 13 1.126 0.117 3.165 1.00 0.00 N ATOM 200 CA VAL A 13 0.817 -0.454 1.839 1.00 0.00 C ATOM 201 C VAL A 13 -0.005 -1.744 1.933 1.00 0.00 C ATOM 202 O VAL A 13 -0.926 -1.958 1.147 1.00 0.00 O ATOM 203 CB VAL A 13 2.110 -0.704 1.037 1.00 0.00 C ATOM 204 CG1 VAL A 13 1.817 -1.153 -0.398 1.00 0.00 C ATOM 205 CG2 VAL A 13 2.986 0.553 0.972 1.00 0.00 C ATOM 0 H VAL A 13 2.096 -0.032 3.445 1.00 0.00 H new ATOM 0 HA VAL A 13 0.207 0.282 1.315 1.00 0.00 H new ATOM 0 HB VAL A 13 2.638 -1.497 1.566 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.756 -1.318 -0.927 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.244 -2.080 -0.379 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.243 -0.381 -0.911 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.888 0.339 0.399 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.432 1.358 0.489 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.261 0.857 1.982 1.00 0.00 H new ATOM 215 N CYS A 14 0.308 -2.577 2.926 1.00 0.00 N ATOM 216 CA CYS A 14 -0.385 -3.816 3.271 1.00 0.00 C ATOM 217 C CYS A 14 -1.871 -3.612 3.560 1.00 0.00 C ATOM 218 O CYS A 14 -2.729 -4.218 2.923 1.00 0.00 O ATOM 219 CB CYS A 14 0.311 -4.412 4.495 1.00 0.00 C ATOM 220 SG CYS A 14 1.853 -5.235 4.006 1.00 0.00 S ATOM 0 H CYS A 14 1.097 -2.393 3.546 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.336 -4.489 2.415 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.525 -3.626 5.219 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.350 -5.126 4.986 1.00 0.00 H new ATOM 0 HG CYS A 14 2.800 -4.352 3.896 1.00 0.00 H new ATOM 226 N VAL A 15 -2.202 -2.706 4.474 1.00 0.00 N ATOM 227 CA VAL A 15 -3.602 -2.418 4.796 1.00 0.00 C ATOM 228 C VAL A 15 -4.388 -1.860 3.609 1.00 0.00 C ATOM 229 O VAL A 15 -5.549 -2.232 3.444 1.00 0.00 O ATOM 230 CB VAL A 15 -3.678 -1.585 6.078 1.00 0.00 C ATOM 231 CG1 VAL A 15 -3.098 -0.176 5.934 1.00 0.00 C ATOM 232 CG2 VAL A 15 -5.134 -1.453 6.537 1.00 0.00 C ATOM 0 H VAL A 15 -1.525 -2.158 5.005 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.118 -3.355 5.005 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.074 -2.121 6.810 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.188 0.353 6.883 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.047 -0.242 5.653 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.646 0.366 5.163 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.175 -0.859 7.450 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.718 -0.963 5.758 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.546 -2.444 6.730 1.00 0.00 H new ATOM 242 N LEU A 16 -3.746 -1.100 2.719 1.00 0.00 N ATOM 243 CA LEU A 16 -4.323 -0.629 1.454 1.00 0.00 C ATOM 244 C LEU A 16 -4.456 -1.747 0.386 1.00 0.00 C ATOM 245 O LEU A 16 -5.166 -1.597 -0.611 1.00 0.00 O ATOM 246 CB LEU A 16 -3.450 0.563 0.997 1.00 0.00 C ATOM 247 CG LEU A 16 -3.761 1.189 -0.376 1.00 0.00 C ATOM 248 CD1 LEU A 16 -5.202 1.685 -0.465 1.00 0.00 C ATOM 249 CD2 LEU A 16 -2.832 2.381 -0.609 1.00 0.00 C ATOM 0 H LEU A 16 -2.786 -0.786 2.860 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.355 -0.309 1.598 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.531 1.347 1.750 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.411 0.235 0.989 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.612 0.416 -1.130 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.377 2.119 -1.450 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.885 0.850 -0.310 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.374 2.442 0.301 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.049 2.827 -1.580 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.988 3.123 0.174 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.796 2.044 -0.588 1.00 0.00 H new ATOM 261 N LEU A 17 -3.797 -2.892 0.587 1.00 0.00 N ATOM 262 CA LEU A 17 -3.895 -4.083 -0.269 1.00 0.00 C ATOM 263 C LEU A 17 -4.934 -5.103 0.223 1.00 0.00 C ATOM 264 O LEU A 17 -5.720 -5.591 -0.593 1.00 0.00 O ATOM 265 CB LEU A 17 -2.486 -4.614 -0.625 1.00 0.00 C ATOM 266 CG LEU A 17 -1.925 -5.826 0.133 1.00 0.00 C ATOM 267 CD1 LEU A 17 -2.470 -7.172 -0.357 1.00 0.00 C ATOM 268 CD2 LEU A 17 -0.403 -5.874 -0.039 1.00 0.00 C ATOM 0 H LEU A 17 -3.161 -3.022 1.373 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.326 -3.802 -1.230 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.489 -4.864 -1.686 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.783 -3.791 -0.493 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.230 -5.691 1.171 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.027 -7.978 0.227 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.553 -7.191 -0.238 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.218 -7.305 -1.409 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.003 -6.734 0.498 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.159 -5.962 -1.098 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.037 -4.960 0.360 1.00 0.00 H new ATOM 280 N PHE A 18 -5.019 -5.408 1.524 1.00 0.00 N ATOM 281 CA PHE A 18 -5.912 -6.485 1.989 1.00 0.00 C ATOM 282 C PHE A 18 -7.323 -5.938 2.257 1.00 0.00 C ATOM 283 O PHE A 18 -8.309 -6.653 2.060 1.00 0.00 O ATOM 284 CB PHE A 18 -5.330 -7.219 3.206 1.00 0.00 C ATOM 285 CG PHE A 18 -5.292 -6.498 4.538 1.00 0.00 C ATOM 286 CD1 PHE A 18 -6.478 -6.369 5.285 1.00 0.00 C ATOM 287 CD2 PHE A 18 -4.071 -6.065 5.084 1.00 0.00 C ATOM 288 CE1 PHE A 18 -6.449 -5.782 6.563 1.00 0.00 C ATOM 289 CE2 PHE A 18 -4.035 -5.490 6.368 1.00 0.00 C ATOM 290 CZ PHE A 18 -5.226 -5.343 7.104 1.00 0.00 C ATOM 0 H PHE A 18 -4.494 -4.938 2.262 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.993 -7.227 1.195 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.901 -8.137 3.343 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.310 -7.512 2.959 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.413 -6.722 4.876 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.158 -6.174 4.517 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.363 -5.668 7.128 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.096 -5.162 6.788 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.201 -4.893 8.085 1.00 0.00 H new ATOM 300 N SER A 19 -7.451 -4.662 2.633 1.00 0.00 N ATOM 301 CA SER A 19 -8.744 -4.000 2.874 1.00 0.00 C ATOM 302 C SER A 19 -9.689 -4.017 1.670 1.00 0.00 C ATOM 303 O SER A 19 -10.896 -3.939 1.856 1.00 0.00 O ATOM 304 CB SER A 19 -8.524 -2.547 3.294 1.00 0.00 C ATOM 305 OG SER A 19 -8.000 -2.523 4.608 1.00 0.00 O ATOM 0 H SER A 19 -6.650 -4.048 2.782 1.00 0.00 H new ATOM 0 HA SER A 19 -9.220 -4.576 3.668 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.837 -2.056 2.605 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.464 -1.997 3.253 1.00 0.00 H new ATOM 0 HG SER A 19 -7.026 -2.420 4.570 1.00 0.00 H new ATOM 311 N GLN A 20 -9.164 -4.145 0.450 1.00 0.00 N ATOM 312 CA GLN A 20 -9.915 -4.082 -0.813 1.00 0.00 C ATOM 313 C GLN A 20 -10.712 -5.376 -1.079 1.00 0.00 C ATOM 314 O GLN A 20 -11.934 -5.326 -1.232 1.00 0.00 O ATOM 315 CB GLN A 20 -8.916 -3.765 -1.938 1.00 0.00 C ATOM 316 CG GLN A 20 -8.193 -2.412 -1.736 1.00 0.00 C ATOM 317 CD GLN A 20 -8.903 -1.206 -2.339 1.00 0.00 C ATOM 318 OE1 GLN A 20 -9.547 -1.274 -3.383 1.00 0.00 O ATOM 319 NE2 GLN A 20 -8.797 -0.058 -1.709 1.00 0.00 N ATOM 0 H GLN A 20 -8.167 -4.301 0.305 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.666 -3.294 -0.760 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.175 -4.562 -1.995 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.443 -3.751 -2.892 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.064 -2.242 -0.667 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.196 -2.482 -2.170 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.263 0.001 -0.842 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.249 0.775 -2.087 1.00 0.00 H new ATOM 328 N LEU A 21 -10.048 -6.537 -0.984 1.00 0.00 N ATOM 329 CA LEU A 21 -10.657 -7.877 -0.843 1.00 0.00 C ATOM 330 C LEU A 21 -11.590 -7.948 0.368 1.00 0.00 C ATOM 331 O LEU A 21 -12.609 -8.640 0.343 1.00 0.00 O ATOM 332 CB LEU A 21 -9.498 -8.897 -0.740 1.00 0.00 C ATOM 333 CG LEU A 21 -9.764 -10.213 0.036 1.00 0.00 C ATOM 334 CD1 LEU A 21 -8.738 -11.257 -0.401 1.00 0.00 C ATOM 335 CD2 LEU A 21 -9.624 -10.062 1.563 1.00 0.00 C ATOM 0 H LEU A 21 -9.029 -6.575 -1.004 1.00 0.00 H new ATOM 0 HA LEU A 21 -11.282 -8.104 -1.707 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.192 -9.160 -1.752 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -8.651 -8.396 -0.271 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.791 -10.502 -0.189 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.914 -12.188 0.138 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.833 -11.434 -1.472 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.734 -10.895 -0.181 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.823 -11.020 2.043 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.612 -9.738 1.805 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -10.338 -9.321 1.922 1.00 0.00 H new ATOM 347 N SER A 22 -11.248 -7.221 1.432 1.00 0.00 N ATOM 348 CA SER A 22 -12.019 -7.186 2.670 1.00 0.00 C ATOM 349 C SER A 22 -13.154 -6.143 2.623 1.00 0.00 C ATOM 350 O SER A 22 -13.790 -5.886 3.645 1.00 0.00 O ATOM 351 CB SER A 22 -11.095 -6.963 3.863 1.00 0.00 C ATOM 352 OG SER A 22 -9.938 -7.778 3.852 1.00 0.00 O ATOM 0 H SER A 22 -10.415 -6.632 1.456 1.00 0.00 H new ATOM 0 HA SER A 22 -12.503 -8.156 2.788 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.790 -5.917 3.884 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.651 -7.151 4.781 1.00 0.00 H new ATOM 0 HG SER A 22 -9.312 -7.448 3.174 1.00 0.00 H new ATOM 358 N SER A 23 -13.396 -5.540 1.450 1.00 0.00 N ATOM 359 CA SER A 23 -14.448 -4.554 1.147 1.00 0.00 C ATOM 360 C SER A 23 -15.500 -5.132 0.184 1.00 0.00 C ATOM 361 O SER A 23 -16.187 -4.412 -0.542 1.00 0.00 O ATOM 362 CB SER A 23 -13.828 -3.255 0.606 1.00 0.00 C ATOM 363 OG SER A 23 -14.720 -2.158 0.694 1.00 0.00 O ATOM 0 H SER A 23 -12.823 -5.741 0.630 1.00 0.00 H new ATOM 0 HA SER A 23 -14.969 -4.314 2.074 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.920 -3.028 1.164 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.535 -3.400 -0.434 1.00 0.00 H new ATOM 0 HG SER A 23 -15.139 -2.147 1.580 1.00 0.00 H new ATOM 369 N VAL A 24 -15.598 -6.462 0.104 1.00 0.00 N ATOM 370 CA VAL A 24 -16.424 -7.205 -0.827 1.00 0.00 C ATOM 371 C VAL A 24 -17.641 -7.723 -0.072 1.00 0.00 C ATOM 372 O VAL A 24 -18.706 -7.111 -0.139 1.00 0.00 O ATOM 373 CB VAL A 24 -15.544 -8.303 -1.438 1.00 0.00 C ATOM 374 CG1 VAL A 24 -16.287 -9.221 -2.372 1.00 0.00 C ATOM 375 CG2 VAL A 24 -14.375 -7.720 -2.238 1.00 0.00 C ATOM 0 H VAL A 24 -15.070 -7.075 0.726 1.00 0.00 H new ATOM 0 HA VAL A 24 -16.807 -6.601 -1.650 1.00 0.00 H new ATOM 0 HB VAL A 24 -15.191 -8.867 -0.575 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -15.602 -9.972 -2.766 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -17.094 -9.715 -1.831 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -16.704 -8.642 -3.196 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -13.778 -8.532 -2.653 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -14.761 -7.102 -3.049 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -13.753 -7.111 -1.582 1.00 0.00 H new ATOM 385 N LYS A 25 -17.459 -8.768 0.745 1.00 0.00 N ATOM 386 CA LYS A 25 -18.432 -9.306 1.691 1.00 0.00 C ATOM 387 C LYS A 25 -18.402 -8.627 3.068 1.00 0.00 C ATOM 388 O LYS A 25 -19.045 -9.103 4.005 1.00 0.00 O ATOM 389 CB LYS A 25 -18.231 -10.831 1.779 1.00 0.00 C ATOM 390 CG LYS A 25 -18.561 -11.580 0.478 1.00 0.00 C ATOM 391 CD LYS A 25 -20.055 -11.522 0.115 1.00 0.00 C ATOM 392 CE LYS A 25 -20.344 -12.101 -1.271 1.00 0.00 C ATOM 393 NZ LYS A 25 -19.985 -13.534 -1.378 1.00 0.00 N1+ ATOM 0 H LYS A 25 -16.580 -9.285 0.761 1.00 0.00 H new ATOM 0 HA LYS A 25 -19.432 -9.087 1.317 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -17.196 -11.036 2.052 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -18.856 -11.224 2.581 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -17.977 -11.154 -0.338 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -18.257 -12.622 0.578 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -20.629 -12.071 0.862 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -20.394 -10.487 0.151 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -21.403 -11.978 -1.498 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -19.790 -11.535 -2.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -20.201 -13.875 -2.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -18.969 -13.652 -1.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -20.532 -14.082 -0.684 1.00 0.00 H new ATOM 407 N ALA A 26 -17.635 -7.544 3.183 1.00 0.00 N ATOM 408 CA ALA A 26 -17.427 -6.758 4.399 1.00 0.00 C ATOM 409 C ALA A 26 -17.107 -5.285 4.053 1.00 0.00 C ATOM 410 O ALA A 26 -17.073 -4.931 2.871 1.00 0.00 O ATOM 411 CB ALA A 26 -16.320 -7.450 5.206 1.00 0.00 C ATOM 0 H ALA A 26 -17.114 -7.171 2.389 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.331 -6.717 5.007 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -16.135 -6.891 6.124 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.631 -8.464 5.455 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -15.406 -7.486 4.613 1.00 0.00 H new ATOM 417 N ARG A 27 -16.908 -4.413 5.055 1.00 0.00 N ATOM 418 CA ARG A 27 -16.631 -2.971 4.876 1.00 0.00 C ATOM 419 C ARG A 27 -15.240 -2.652 4.318 1.00 0.00 C ATOM 420 O ARG A 27 -15.138 -2.003 3.279 1.00 0.00 O ATOM 421 CB ARG A 27 -16.885 -2.208 6.187 1.00 0.00 C ATOM 422 CG ARG A 27 -18.368 -2.207 6.585 1.00 0.00 C ATOM 423 CD ARG A 27 -18.603 -1.378 7.855 1.00 0.00 C ATOM 424 NE ARG A 27 -18.386 -2.157 9.091 1.00 0.00 N ATOM 425 CZ ARG A 27 -19.265 -2.358 10.059 1.00 0.00 C ATOM 426 NH1 ARG A 27 -20.527 -2.065 9.946 1.00 0.00 N ATOM 427 NH2 ARG A 27 -18.868 -2.877 11.178 1.00 0.00 N ATOM 0 H ARG A 27 -16.935 -4.693 6.035 1.00 0.00 H new ATOM 0 HA ARG A 27 -17.329 -2.631 4.111 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -16.297 -2.659 6.987 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -16.540 -1.180 6.079 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -18.966 -1.803 5.768 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -18.704 -3.231 6.749 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -17.935 -0.517 7.851 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -19.622 -0.991 7.848 1.00 0.00 H new ATOM 0 HE ARG A 27 -17.467 -2.582 9.210 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -20.881 -1.660 9.079 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -21.163 -2.240 10.724 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -17.887 -3.126 11.305 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -19.536 -3.037 11.932 1.00 0.00 H new ATOM 441 N GLY A 28 -14.171 -3.128 4.958 1.00 0.00 N ATOM 442 CA GLY A 28 -12.795 -3.063 4.438 1.00 0.00 C ATOM 443 C GLY A 28 -12.193 -1.656 4.352 1.00 0.00 C ATOM 444 O GLY A 28 -11.648 -1.139 5.329 1.00 0.00 O ATOM 0 H GLY A 28 -14.233 -3.579 5.871 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -12.155 -3.676 5.073 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -12.779 -3.509 3.443 1.00 0.00 H new ATOM 448 N ILE A 29 -12.253 -1.064 3.157 1.00 0.00 N ATOM 449 CA ILE A 29 -11.748 0.274 2.818 1.00 0.00 C ATOM 450 C ILE A 29 -12.293 1.352 3.774 1.00 0.00 C ATOM 451 O ILE A 29 -13.470 1.312 4.161 1.00 0.00 O ATOM 452 CB ILE A 29 -12.127 0.585 1.350 1.00 0.00 C ATOM 453 CG1 ILE A 29 -11.420 -0.376 0.367 1.00 0.00 C ATOM 454 CG2 ILE A 29 -11.815 2.042 0.957 1.00 0.00 C ATOM 455 CD1 ILE A 29 -12.117 -0.466 -0.997 1.00 0.00 C ATOM 0 H ILE A 29 -12.678 -1.528 2.354 1.00 0.00 H new ATOM 0 HA ILE A 29 -10.664 0.285 2.930 1.00 0.00 H new ATOM 0 HB ILE A 29 -13.205 0.439 1.281 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -10.392 -0.045 0.221 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.374 -1.371 0.811 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -12.100 2.208 -0.082 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -12.376 2.720 1.600 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.748 2.230 1.075 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.571 -1.156 -1.640 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -13.137 -0.826 -0.861 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -12.139 0.520 -1.460 1.00 0.00 H new ATOM 467 N LYS A 30 -11.434 2.316 4.145 1.00 0.00 N ATOM 468 CA LYS A 30 -11.729 3.429 5.071 1.00 0.00 C ATOM 469 C LYS A 30 -12.011 4.744 4.346 1.00 0.00 C ATOM 470 O LYS A 30 -11.092 5.264 3.673 1.00 0.00 O ATOM 471 CB LYS A 30 -10.573 3.578 6.087 1.00 0.00 C ATOM 472 CG LYS A 30 -10.180 2.288 6.833 1.00 0.00 C ATOM 473 CD LYS A 30 -11.397 1.564 7.426 1.00 0.00 C ATOM 474 CE LYS A 30 -11.046 0.416 8.371 1.00 0.00 C ATOM 475 NZ LYS A 30 -10.190 -0.617 7.749 1.00 0.00 N1+ ATOM 476 OXT LYS A 30 -13.155 5.246 4.431 1.00 0.00 O ATOM 0 H LYS A 30 -10.476 2.345 3.796 1.00 0.00 H new ATOM 0 HA LYS A 30 -12.647 3.184 5.605 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.696 3.955 5.561 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.853 4.332 6.822 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.660 1.619 6.148 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.480 2.532 7.632 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -12.009 2.288 7.964 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -12.006 1.175 6.611 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.538 0.819 9.247 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.967 -0.049 8.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.115 -1.435 8.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.610 -0.919 6.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.243 -0.225 7.576 1.00 0.00 H new TER 490 LYS A 30