USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=8 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 170:sc= 0 (180deg=-0.0988) USER MOD Single : A 1 MET N :NH3+ -113:sc= 0.0423 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0276) USER MOD Single : A 4 HIS : no HD1:sc= -0.666 X(o=-0.67,f=-1.1) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 75:sc= 0.35 USER MOD Single : A 19 SER OG : rot 115:sc= 1.22 USER MOD Single : A 20 GLN : amide:sc= -0.247 X(o=-0.25,f=-0.29) USER MOD Single : A 22 SER OG : rot 86:sc= 1.22 USER MOD Single : A 23 SER OG : rot -150:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 14.657 12.836 -3.223 1.00 0.00 N1+ ATOM 2 CA MET A 1 14.846 11.480 -2.658 1.00 0.00 C ATOM 3 C MET A 1 13.507 10.778 -2.442 1.00 0.00 C ATOM 4 O MET A 1 12.482 11.436 -2.231 1.00 0.00 O ATOM 5 CB MET A 1 15.727 11.486 -1.396 1.00 0.00 C ATOM 6 CG MET A 1 15.120 12.153 -0.151 1.00 0.00 C ATOM 7 SD MET A 1 13.910 11.181 0.802 1.00 0.00 S ATOM 8 CE MET A 1 15.009 9.927 1.536 1.00 0.00 C ATOM 0 H1 MET A 1 15.036 12.865 -4.191 1.00 0.00 H new ATOM 0 H2 MET A 1 13.643 13.066 -3.242 1.00 0.00 H new ATOM 0 H3 MET A 1 15.159 13.531 -2.634 1.00 0.00 H new ATOM 0 HA MET A 1 15.395 10.895 -3.396 1.00 0.00 H new ATOM 0 HB2 MET A 1 15.975 10.455 -1.146 1.00 0.00 H new ATOM 0 HB3 MET A 1 16.663 11.991 -1.634 1.00 0.00 H new ATOM 0 HG2 MET A 1 15.936 12.428 0.518 1.00 0.00 H new ATOM 0 HG3 MET A 1 14.639 13.080 -0.464 1.00 0.00 H new ATOM 0 HE1 MET A 1 14.462 9.359 2.288 1.00 0.00 H new ATOM 0 HE2 MET A 1 15.362 9.251 0.757 1.00 0.00 H new ATOM 0 HE3 MET A 1 15.862 10.419 2.003 1.00 0.00 H new ATOM 20 N ARG A 2 13.507 9.442 -2.533 1.00 0.00 N ATOM 21 CA ARG A 2 12.313 8.581 -2.502 1.00 0.00 C ATOM 22 C ARG A 2 11.756 8.337 -1.095 1.00 0.00 C ATOM 23 O ARG A 2 12.488 7.995 -0.166 1.00 0.00 O ATOM 24 CB ARG A 2 12.613 7.238 -3.196 1.00 0.00 C ATOM 25 CG ARG A 2 12.863 7.337 -4.714 1.00 0.00 C ATOM 26 CD ARG A 2 11.684 7.877 -5.538 1.00 0.00 C ATOM 27 NE ARG A 2 10.463 7.072 -5.331 1.00 0.00 N ATOM 28 CZ ARG A 2 9.824 6.292 -6.182 1.00 0.00 C ATOM 29 NH1 ARG A 2 10.171 6.161 -7.426 1.00 0.00 N ATOM 30 NH2 ARG A 2 8.788 5.622 -5.771 1.00 0.00 N ATOM 0 H ARG A 2 14.371 8.909 -2.634 1.00 0.00 H new ATOM 0 HA ARG A 2 11.536 9.121 -3.043 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.488 6.790 -2.726 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.777 6.561 -3.023 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.727 7.979 -4.882 1.00 0.00 H new ATOM 0 HG3 ARG A 2 13.124 6.347 -5.088 1.00 0.00 H new ATOM 0 HD2 ARG A 2 11.489 8.913 -5.260 1.00 0.00 H new ATOM 0 HD3 ARG A 2 11.947 7.875 -6.596 1.00 0.00 H new ATOM 0 HE ARG A 2 10.056 7.127 -4.397 1.00 0.00 H new ATOM 0 HH11 ARG A 2 10.974 6.675 -7.788 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.641 5.544 -8.041 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.479 5.704 -4.802 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.284 5.015 -6.417 1.00 0.00 H new ATOM 44 N LYS A 3 10.429 8.444 -0.983 1.00 0.00 N ATOM 45 CA LYS A 3 9.623 8.200 0.223 1.00 0.00 C ATOM 46 C LYS A 3 9.367 6.722 0.529 1.00 0.00 C ATOM 47 O LYS A 3 9.203 6.342 1.686 1.00 0.00 O ATOM 48 CB LYS A 3 8.324 9.013 0.065 1.00 0.00 C ATOM 49 CG LYS A 3 7.219 8.734 1.095 1.00 0.00 C ATOM 50 CD LYS A 3 6.061 9.740 0.972 1.00 0.00 C ATOM 51 CE LYS A 3 6.450 11.200 1.262 1.00 0.00 C ATOM 52 NZ LYS A 3 7.001 11.372 2.624 1.00 0.00 N1+ ATOM 0 H LYS A 3 9.852 8.719 -1.777 1.00 0.00 H new ATOM 0 HA LYS A 3 10.183 8.529 1.098 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.575 10.073 0.111 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.921 8.824 -0.930 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.839 7.722 0.956 1.00 0.00 H new ATOM 0 HG3 LYS A 3 7.638 8.782 2.100 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.650 9.680 -0.036 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.267 9.446 1.658 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.187 11.530 0.530 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.574 11.838 1.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.186 12.380 2.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.316 11.019 3.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.889 10.838 2.709 1.00 0.00 H new ATOM 66 N HIS A 4 9.331 5.912 -0.514 1.00 0.00 N ATOM 67 CA HIS A 4 9.000 4.482 -0.476 1.00 0.00 C ATOM 68 C HIS A 4 10.253 3.602 -0.366 1.00 0.00 C ATOM 69 O HIS A 4 11.307 3.927 -0.918 1.00 0.00 O ATOM 70 CB HIS A 4 8.157 4.109 -1.706 1.00 0.00 C ATOM 71 CG HIS A 4 6.963 5.002 -1.957 1.00 0.00 C ATOM 72 ND1 HIS A 4 6.583 5.484 -3.212 1.00 0.00 N ATOM 73 CD2 HIS A 4 6.145 5.555 -1.013 1.00 0.00 C ATOM 74 CE1 HIS A 4 5.529 6.293 -2.999 1.00 0.00 C ATOM 75 NE2 HIS A 4 5.240 6.349 -1.689 1.00 0.00 N ATOM 0 H HIS A 4 9.540 6.239 -1.457 1.00 0.00 H new ATOM 0 HA HIS A 4 8.412 4.294 0.423 1.00 0.00 H new ATOM 0 HB2 HIS A 4 8.798 4.129 -2.587 1.00 0.00 H new ATOM 0 HB3 HIS A 4 7.807 3.083 -1.590 1.00 0.00 H new ATOM 0 HD2 HIS A 4 6.196 5.401 0.055 1.00 0.00 H new ATOM 0 HE1 HIS A 4 4.992 6.822 -3.772 1.00 0.00 H new ATOM 0 HE2 HIS A 4 4.483 6.886 -1.266 1.00 0.00 H new ATOM 83 N LEU A 5 10.117 2.476 0.339 1.00 0.00 N ATOM 84 CA LEU A 5 11.178 1.496 0.610 1.00 0.00 C ATOM 85 C LEU A 5 10.542 0.108 0.861 1.00 0.00 C ATOM 86 O LEU A 5 9.717 -0.327 0.055 1.00 0.00 O ATOM 87 CB LEU A 5 12.119 2.023 1.726 1.00 0.00 C ATOM 88 CG LEU A 5 11.478 2.335 3.100 1.00 0.00 C ATOM 89 CD1 LEU A 5 12.458 2.041 4.236 1.00 0.00 C ATOM 90 CD2 LEU A 5 11.050 3.797 3.227 1.00 0.00 C ATOM 0 H LEU A 5 9.225 2.208 0.756 1.00 0.00 H new ATOM 0 HA LEU A 5 11.830 1.361 -0.253 1.00 0.00 H new ATOM 0 HB2 LEU A 5 12.907 1.286 1.880 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.599 2.932 1.363 1.00 0.00 H new ATOM 0 HG LEU A 5 10.598 1.696 3.170 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.986 2.268 5.192 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.739 0.988 4.211 1.00 0.00 H new ATOM 0 HD13 LEU A 5 13.349 2.657 4.116 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.607 3.962 4.209 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.920 4.443 3.108 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.317 4.030 2.454 1.00 0.00 H new ATOM 102 N GLY A 6 10.876 -0.575 1.962 1.00 0.00 N ATOM 103 CA GLY A 6 10.360 -1.904 2.331 1.00 0.00 C ATOM 104 C GLY A 6 10.292 -2.188 3.843 1.00 0.00 C ATOM 105 O GLY A 6 9.824 -3.257 4.240 1.00 0.00 O ATOM 0 H GLY A 6 11.536 -0.207 2.647 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.360 -2.016 1.912 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.989 -2.662 1.864 1.00 0.00 H new ATOM 109 N GLY A 7 10.725 -1.241 4.682 1.00 0.00 N ATOM 110 CA GLY A 7 10.577 -1.257 6.142 1.00 0.00 C ATOM 111 C GLY A 7 9.191 -0.780 6.584 1.00 0.00 C ATOM 112 O GLY A 7 8.194 -1.112 5.943 1.00 0.00 O ATOM 0 H GLY A 7 11.209 -0.407 4.349 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.748 -2.268 6.512 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.340 -0.620 6.591 1.00 0.00 H new ATOM 116 N CYS A 8 9.112 0.051 7.627 1.00 0.00 N ATOM 117 CA CYS A 8 7.852 0.600 8.156 1.00 0.00 C ATOM 118 C CYS A 8 6.927 1.300 7.140 1.00 0.00 C ATOM 119 O CYS A 8 5.725 1.413 7.392 1.00 0.00 O ATOM 120 CB CYS A 8 8.156 1.551 9.316 1.00 0.00 C ATOM 121 SG CYS A 8 8.477 0.625 10.846 1.00 0.00 S ATOM 0 H CYS A 8 9.935 0.369 8.139 1.00 0.00 H new ATOM 0 HA CYS A 8 7.287 -0.274 8.480 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.022 2.166 9.070 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.316 2.229 9.466 1.00 0.00 H new ATOM 0 HG CYS A 8 8.734 1.457 11.811 1.00 0.00 H new ATOM 127 N TRP A 9 7.437 1.735 5.984 1.00 0.00 N ATOM 128 CA TRP A 9 6.622 2.175 4.852 1.00 0.00 C ATOM 129 C TRP A 9 5.595 1.121 4.400 1.00 0.00 C ATOM 130 O TRP A 9 4.442 1.427 4.106 1.00 0.00 O ATOM 131 CB TRP A 9 7.548 2.603 3.700 1.00 0.00 C ATOM 132 CG TRP A 9 7.007 2.365 2.325 1.00 0.00 C ATOM 133 CD1 TRP A 9 7.253 1.251 1.605 1.00 0.00 C ATOM 134 CD2 TRP A 9 5.863 3.003 1.670 1.00 0.00 C ATOM 135 NE1 TRP A 9 6.476 1.244 0.463 1.00 0.00 N ATOM 136 CE2 TRP A 9 5.558 2.273 0.484 1.00 0.00 C ATOM 137 CE3 TRP A 9 5.008 4.080 2.000 1.00 0.00 C ATOM 138 CZ2 TRP A 9 4.487 2.614 -0.356 1.00 0.00 C ATOM 139 CZ3 TRP A 9 3.912 4.413 1.180 1.00 0.00 C ATOM 140 CH2 TRP A 9 3.655 3.688 0.002 1.00 0.00 C ATOM 0 H TRP A 9 8.440 1.791 5.808 1.00 0.00 H new ATOM 0 HA TRP A 9 6.028 3.029 5.176 1.00 0.00 H new ATOM 0 HB2 TRP A 9 7.768 3.665 3.808 1.00 0.00 H new ATOM 0 HB3 TRP A 9 8.494 2.070 3.798 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.955 0.478 1.881 1.00 0.00 H new ATOM 0 HE1 TRP A 9 6.569 0.568 -0.295 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.198 4.656 2.894 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 4.305 2.059 -1.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.264 5.231 1.458 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.819 3.957 -0.627 1.00 0.00 H new ATOM 151 N LEU A 10 5.995 -0.149 4.382 1.00 0.00 N ATOM 152 CA LEU A 10 5.236 -1.255 3.828 1.00 0.00 C ATOM 153 C LEU A 10 3.971 -1.581 4.636 1.00 0.00 C ATOM 154 O LEU A 10 3.001 -2.104 4.087 1.00 0.00 O ATOM 155 CB LEU A 10 6.238 -2.410 3.756 1.00 0.00 C ATOM 156 CG LEU A 10 5.761 -3.601 2.930 1.00 0.00 C ATOM 157 CD1 LEU A 10 5.758 -3.275 1.436 1.00 0.00 C ATOM 158 CD2 LEU A 10 6.665 -4.809 3.161 1.00 0.00 C ATOM 0 H LEU A 10 6.892 -0.441 4.769 1.00 0.00 H new ATOM 0 HA LEU A 10 4.831 -1.021 2.843 1.00 0.00 H new ATOM 0 HB2 LEU A 10 7.172 -2.040 3.334 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.458 -2.749 4.768 1.00 0.00 H new ATOM 0 HG LEU A 10 4.744 -3.829 3.250 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.413 -4.144 0.875 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.091 -2.434 1.249 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.768 -3.015 1.118 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.310 -5.649 2.564 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.685 -4.561 2.868 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.647 -5.081 4.216 1.00 0.00 H new ATOM 170 N ALA A 11 3.933 -1.177 5.908 1.00 0.00 N ATOM 171 CA ALA A 11 2.737 -1.205 6.744 1.00 0.00 C ATOM 172 C ALA A 11 1.591 -0.338 6.179 1.00 0.00 C ATOM 173 O ALA A 11 0.425 -0.592 6.486 1.00 0.00 O ATOM 174 CB ALA A 11 3.142 -0.738 8.146 1.00 0.00 C ATOM 0 H ALA A 11 4.753 -0.814 6.394 1.00 0.00 H new ATOM 0 HA ALA A 11 2.345 -2.222 6.771 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.269 -0.747 8.799 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.902 -1.408 8.547 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.543 0.274 8.091 1.00 0.00 H new ATOM 180 N ILE A 12 1.891 0.665 5.338 1.00 0.00 N ATOM 181 CA ILE A 12 0.859 1.453 4.636 1.00 0.00 C ATOM 182 C ILE A 12 0.276 0.646 3.468 1.00 0.00 C ATOM 183 O ILE A 12 -0.941 0.581 3.300 1.00 0.00 O ATOM 184 CB ILE A 12 1.392 2.843 4.194 1.00 0.00 C ATOM 185 CG1 ILE A 12 1.641 3.778 5.405 1.00 0.00 C ATOM 186 CG2 ILE A 12 0.382 3.549 3.270 1.00 0.00 C ATOM 187 CD1 ILE A 12 3.045 3.669 6.007 1.00 0.00 C ATOM 0 H ILE A 12 2.846 0.952 5.125 1.00 0.00 H new ATOM 0 HA ILE A 12 0.047 1.655 5.335 1.00 0.00 H new ATOM 0 HB ILE A 12 2.331 2.657 3.672 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.471 4.809 5.094 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.908 3.553 6.180 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.777 4.521 2.974 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.213 2.940 2.382 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.561 3.687 3.800 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.134 4.356 6.848 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.215 2.649 6.352 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.786 3.924 5.250 1.00 0.00 H new ATOM 199 N VAL A 13 1.126 -0.045 2.703 1.00 0.00 N ATOM 200 CA VAL A 13 0.674 -0.926 1.614 1.00 0.00 C ATOM 201 C VAL A 13 -0.131 -2.117 2.125 1.00 0.00 C ATOM 202 O VAL A 13 -1.160 -2.455 1.550 1.00 0.00 O ATOM 203 CB VAL A 13 1.822 -1.377 0.688 1.00 0.00 C ATOM 204 CG1 VAL A 13 1.260 -1.912 -0.635 1.00 0.00 C ATOM 205 CG2 VAL A 13 2.808 -0.246 0.372 1.00 0.00 C ATOM 0 H VAL A 13 2.139 -0.013 2.817 1.00 0.00 H new ATOM 0 HA VAL A 13 0.003 -0.318 1.006 1.00 0.00 H new ATOM 0 HB VAL A 13 2.359 -2.159 1.225 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.082 -2.227 -1.279 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.609 -2.763 -0.436 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.690 -1.127 -1.132 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.594 -0.621 -0.283 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.280 0.569 -0.124 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.251 0.120 1.298 1.00 0.00 H new ATOM 215 N CYS A 14 0.279 -2.710 3.247 1.00 0.00 N ATOM 216 CA CYS A 14 -0.427 -3.816 3.894 1.00 0.00 C ATOM 217 C CYS A 14 -1.900 -3.522 4.169 1.00 0.00 C ATOM 218 O CYS A 14 -2.784 -4.241 3.713 1.00 0.00 O ATOM 219 CB CYS A 14 0.284 -4.159 5.203 1.00 0.00 C ATOM 220 SG CYS A 14 1.853 -4.998 4.857 1.00 0.00 S ATOM 0 H CYS A 14 1.127 -2.430 3.740 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.407 -4.659 3.203 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.467 -3.250 5.776 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.352 -4.798 5.815 1.00 0.00 H new ATOM 0 HG CYS A 14 2.727 -4.130 4.442 1.00 0.00 H new ATOM 226 N VAL A 15 -2.186 -2.446 4.895 1.00 0.00 N ATOM 227 CA VAL A 15 -3.564 -2.132 5.276 1.00 0.00 C ATOM 228 C VAL A 15 -4.452 -1.769 4.099 1.00 0.00 C ATOM 229 O VAL A 15 -5.615 -2.167 4.078 1.00 0.00 O ATOM 230 CB VAL A 15 -3.562 -1.098 6.390 1.00 0.00 C ATOM 231 CG1 VAL A 15 -3.035 0.270 5.962 1.00 0.00 C ATOM 232 CG2 VAL A 15 -4.968 -0.912 6.961 1.00 0.00 C ATOM 0 H VAL A 15 -1.490 -1.780 5.230 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.025 -3.040 5.666 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.883 -1.496 7.144 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.065 0.953 6.811 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.008 0.171 5.612 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.656 0.664 5.157 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.942 -0.167 7.757 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.640 -0.576 6.171 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.326 -1.860 7.363 1.00 0.00 H new ATOM 242 N LEU A 16 -3.891 -1.132 3.070 1.00 0.00 N ATOM 243 CA LEU A 16 -4.587 -0.911 1.808 1.00 0.00 C ATOM 244 C LEU A 16 -4.909 -2.268 1.162 1.00 0.00 C ATOM 245 O LEU A 16 -6.049 -2.529 0.779 1.00 0.00 O ATOM 246 CB LEU A 16 -3.670 -0.017 0.946 1.00 0.00 C ATOM 247 CG LEU A 16 -4.018 0.082 -0.549 1.00 0.00 C ATOM 248 CD1 LEU A 16 -5.366 0.758 -0.766 1.00 0.00 C ATOM 249 CD2 LEU A 16 -2.945 0.900 -1.264 1.00 0.00 C ATOM 0 H LEU A 16 -2.943 -0.757 3.091 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.544 -0.405 1.934 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.681 0.989 1.366 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.649 -0.389 1.035 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.067 -0.931 -0.949 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.579 0.811 -1.834 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.146 0.182 -0.268 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.339 1.766 -0.351 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.189 0.972 -2.324 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.902 1.900 -0.833 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.977 0.412 -1.146 1.00 0.00 H new ATOM 261 N LEU A 17 -3.928 -3.173 1.107 1.00 0.00 N ATOM 262 CA LEU A 17 -4.025 -4.379 0.276 1.00 0.00 C ATOM 263 C LEU A 17 -5.041 -5.397 0.800 1.00 0.00 C ATOM 264 O LEU A 17 -5.694 -6.069 -0.005 1.00 0.00 O ATOM 265 CB LEU A 17 -2.628 -4.935 -0.059 1.00 0.00 C ATOM 266 CG LEU A 17 -1.983 -5.935 0.911 1.00 0.00 C ATOM 267 CD1 LEU A 17 -2.429 -7.385 0.701 1.00 0.00 C ATOM 268 CD2 LEU A 17 -0.461 -5.910 0.745 1.00 0.00 C ATOM 0 H LEU A 17 -3.055 -3.094 1.629 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.455 -4.095 -0.685 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.688 -5.414 -1.036 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.950 -4.088 -0.160 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.303 -5.619 1.904 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.929 -8.028 1.425 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.508 -7.457 0.837 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.168 -7.703 -0.308 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.008 -6.621 1.436 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.202 -6.182 -0.278 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.088 -4.908 0.959 1.00 0.00 H new ATOM 280 N PHE A 18 -5.239 -5.478 2.122 1.00 0.00 N ATOM 281 CA PHE A 18 -6.232 -6.396 2.685 1.00 0.00 C ATOM 282 C PHE A 18 -7.593 -5.699 2.817 1.00 0.00 C ATOM 283 O PHE A 18 -8.625 -6.354 2.680 1.00 0.00 O ATOM 284 CB PHE A 18 -5.740 -6.985 4.007 1.00 0.00 C ATOM 285 CG PHE A 18 -5.670 -6.086 5.221 1.00 0.00 C ATOM 286 CD1 PHE A 18 -6.858 -5.724 5.881 1.00 0.00 C ATOM 287 CD2 PHE A 18 -4.428 -5.738 5.777 1.00 0.00 C ATOM 288 CE1 PHE A 18 -6.805 -5.026 7.098 1.00 0.00 C ATOM 289 CE2 PHE A 18 -4.374 -5.084 7.021 1.00 0.00 C ATOM 290 CZ PHE A 18 -5.563 -4.721 7.680 1.00 0.00 C ATOM 0 H PHE A 18 -4.731 -4.926 2.813 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.368 -7.235 2.002 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.387 -7.826 4.255 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.742 -7.390 3.838 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.814 -5.984 5.450 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.515 -5.972 5.250 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.719 -4.723 7.587 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.418 -4.860 7.471 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.521 -4.210 8.630 1.00 0.00 H new ATOM 300 N SER A 19 -7.640 -4.380 3.029 1.00 0.00 N ATOM 301 CA SER A 19 -8.900 -3.616 3.070 1.00 0.00 C ATOM 302 C SER A 19 -9.671 -3.689 1.749 1.00 0.00 C ATOM 303 O SER A 19 -10.897 -3.813 1.746 1.00 0.00 O ATOM 304 CB SER A 19 -8.611 -2.152 3.398 1.00 0.00 C ATOM 305 OG SER A 19 -8.155 -2.051 4.728 1.00 0.00 O ATOM 0 H SER A 19 -6.808 -3.808 3.177 1.00 0.00 H new ATOM 0 HA SER A 19 -9.520 -4.066 3.845 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.861 -1.756 2.714 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.512 -1.553 3.264 1.00 0.00 H new ATOM 0 HG SER A 19 -7.225 -1.742 4.732 1.00 0.00 H new ATOM 311 N GLN A 20 -8.946 -3.685 0.627 1.00 0.00 N ATOM 312 CA GLN A 20 -9.502 -3.787 -0.733 1.00 0.00 C ATOM 313 C GLN A 20 -10.053 -5.194 -1.007 1.00 0.00 C ATOM 314 O GLN A 20 -11.205 -5.351 -1.414 1.00 0.00 O ATOM 315 CB GLN A 20 -8.430 -3.393 -1.762 1.00 0.00 C ATOM 316 CG GLN A 20 -7.877 -1.965 -1.557 1.00 0.00 C ATOM 317 CD GLN A 20 -8.484 -0.853 -2.400 1.00 0.00 C ATOM 318 OE1 GLN A 20 -8.860 -1.015 -3.556 1.00 0.00 O ATOM 319 NE2 GLN A 20 -8.547 0.332 -1.830 1.00 0.00 N ATOM 0 H GLN A 20 -7.929 -3.609 0.635 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.340 -3.096 -0.822 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.606 -4.105 -1.708 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.853 -3.470 -2.764 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.006 -1.701 -0.507 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.805 -1.988 -1.751 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.231 0.453 -0.868 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.912 1.130 -2.351 1.00 0.00 H new ATOM 328 N LEU A 21 -9.268 -6.221 -0.664 1.00 0.00 N ATOM 329 CA LEU A 21 -9.687 -7.630 -0.589 1.00 0.00 C ATOM 330 C LEU A 21 -10.945 -7.828 0.270 1.00 0.00 C ATOM 331 O LEU A 21 -11.778 -8.685 -0.025 1.00 0.00 O ATOM 332 CB LEU A 21 -8.478 -8.431 -0.054 1.00 0.00 C ATOM 333 CG LEU A 21 -8.752 -9.818 0.567 1.00 0.00 C ATOM 334 CD1 LEU A 21 -7.458 -10.635 0.540 1.00 0.00 C ATOM 335 CD2 LEU A 21 -9.192 -9.757 2.041 1.00 0.00 C ATOM 0 H LEU A 21 -8.286 -6.092 -0.421 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.974 -7.989 -1.577 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -7.775 -8.565 -0.876 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.978 -7.820 0.698 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.557 -10.259 -0.020 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.639 -11.617 0.976 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.123 -10.752 -0.491 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.690 -10.118 1.115 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.367 -10.767 2.411 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.410 -9.283 2.635 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -10.111 -9.177 2.123 1.00 0.00 H new ATOM 347 N SER A 22 -11.086 -7.067 1.357 1.00 0.00 N ATOM 348 CA SER A 22 -12.149 -7.285 2.339 1.00 0.00 C ATOM 349 C SER A 22 -13.437 -6.519 2.021 1.00 0.00 C ATOM 350 O SER A 22 -14.492 -6.910 2.504 1.00 0.00 O ATOM 351 CB SER A 22 -11.651 -6.934 3.741 1.00 0.00 C ATOM 352 OG SER A 22 -10.470 -7.631 4.079 1.00 0.00 O ATOM 0 H SER A 22 -10.469 -6.286 1.580 1.00 0.00 H new ATOM 0 HA SER A 22 -12.404 -8.344 2.293 1.00 0.00 H new ATOM 0 HB2 SER A 22 -11.467 -5.861 3.801 1.00 0.00 H new ATOM 0 HB3 SER A 22 -12.428 -7.166 4.469 1.00 0.00 H new ATOM 0 HG SER A 22 -9.692 -7.134 3.751 1.00 0.00 H new ATOM 358 N SER A 23 -13.392 -5.474 1.186 1.00 0.00 N ATOM 359 CA SER A 23 -14.547 -4.604 0.867 1.00 0.00 C ATOM 360 C SER A 23 -15.750 -5.338 0.246 1.00 0.00 C ATOM 361 O SER A 23 -16.883 -4.849 0.292 1.00 0.00 O ATOM 362 CB SER A 23 -14.048 -3.430 0.004 1.00 0.00 C ATOM 363 OG SER A 23 -15.075 -2.543 -0.382 1.00 0.00 O ATOM 0 H SER A 23 -12.539 -5.198 0.700 1.00 0.00 H new ATOM 0 HA SER A 23 -14.952 -4.225 1.805 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.290 -2.877 0.559 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.564 -3.825 -0.889 1.00 0.00 H new ATOM 0 HG SER A 23 -14.851 -2.139 -1.246 1.00 0.00 H new ATOM 369 N VAL A 24 -15.540 -6.557 -0.265 1.00 0.00 N ATOM 370 CA VAL A 24 -16.580 -7.516 -0.600 1.00 0.00 C ATOM 371 C VAL A 24 -17.243 -8.162 0.615 1.00 0.00 C ATOM 372 O VAL A 24 -18.437 -7.952 0.838 1.00 0.00 O ATOM 373 CB VAL A 24 -16.065 -8.517 -1.653 1.00 0.00 C ATOM 374 CG1 VAL A 24 -15.320 -7.818 -2.793 1.00 0.00 C ATOM 375 CG2 VAL A 24 -15.147 -9.638 -1.147 1.00 0.00 C ATOM 0 H VAL A 24 -14.603 -6.908 -0.461 1.00 0.00 H new ATOM 0 HA VAL A 24 -17.402 -6.965 -1.058 1.00 0.00 H new ATOM 0 HB VAL A 24 -16.994 -8.982 -1.985 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -14.975 -8.561 -3.512 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -15.991 -7.117 -3.290 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -14.463 -7.277 -2.390 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -14.854 -10.273 -1.983 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -14.257 -9.202 -0.693 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -15.677 -10.236 -0.405 1.00 0.00 H new ATOM 385 N LYS A 25 -16.495 -8.900 1.441 1.00 0.00 N ATOM 386 CA LYS A 25 -17.028 -9.661 2.582 1.00 0.00 C ATOM 387 C LYS A 25 -17.357 -8.814 3.818 1.00 0.00 C ATOM 388 O LYS A 25 -17.968 -9.318 4.759 1.00 0.00 O ATOM 389 CB LYS A 25 -16.099 -10.846 2.923 1.00 0.00 C ATOM 390 CG LYS A 25 -14.646 -10.459 3.260 1.00 0.00 C ATOM 391 CD LYS A 25 -13.848 -11.688 3.727 1.00 0.00 C ATOM 392 CE LYS A 25 -12.359 -11.356 3.886 1.00 0.00 C ATOM 393 NZ LYS A 25 -11.597 -12.513 4.408 1.00 0.00 N1+ ATOM 0 H LYS A 25 -15.484 -8.989 1.336 1.00 0.00 H new ATOM 0 HA LYS A 25 -17.994 -10.050 2.258 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -16.521 -11.387 3.770 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -16.089 -11.535 2.078 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.169 -10.022 2.383 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.639 -9.697 4.040 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -14.247 -12.044 4.677 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -13.968 -12.498 3.007 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.948 -11.053 2.923 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.244 -10.509 4.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.594 -12.254 4.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.974 -12.786 5.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.687 -13.313 3.750 1.00 0.00 H new ATOM 407 N ALA A 26 -16.969 -7.547 3.793 1.00 0.00 N ATOM 408 CA ALA A 26 -16.936 -6.642 4.947 1.00 0.00 C ATOM 409 C ALA A 26 -17.040 -5.166 4.510 1.00 0.00 C ATOM 410 O ALA A 26 -17.090 -4.877 3.308 1.00 0.00 O ATOM 411 CB ALA A 26 -15.619 -6.911 5.697 1.00 0.00 C ATOM 0 H ALA A 26 -16.654 -7.096 2.934 1.00 0.00 H new ATOM 0 HA ALA A 26 -17.791 -6.826 5.598 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -15.555 -6.256 6.566 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -15.592 -7.951 6.024 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -14.776 -6.717 5.033 1.00 0.00 H new ATOM 417 N ARG A 27 -17.006 -4.219 5.459 1.00 0.00 N ATOM 418 CA ARG A 27 -16.876 -2.780 5.156 1.00 0.00 C ATOM 419 C ARG A 27 -15.623 -2.446 4.338 1.00 0.00 C ATOM 420 O ARG A 27 -15.725 -1.773 3.311 1.00 0.00 O ATOM 421 CB ARG A 27 -16.930 -1.943 6.448 1.00 0.00 C ATOM 422 CG ARG A 27 -18.334 -1.941 7.066 1.00 0.00 C ATOM 423 CD ARG A 27 -18.424 -0.948 8.233 1.00 0.00 C ATOM 424 NE ARG A 27 -19.823 -0.722 8.633 1.00 0.00 N ATOM 425 CZ ARG A 27 -20.636 -1.508 9.306 1.00 0.00 C ATOM 426 NH1 ARG A 27 -20.258 -2.633 9.827 1.00 0.00 N ATOM 427 NH2 ARG A 27 -21.876 -1.150 9.462 1.00 0.00 N ATOM 0 H ARG A 27 -17.067 -4.425 6.456 1.00 0.00 H new ATOM 0 HA ARG A 27 -17.728 -2.518 4.529 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -16.216 -2.341 7.169 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -16.627 -0.919 6.231 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -19.069 -1.680 6.305 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -18.581 -2.943 7.417 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -17.857 -1.329 9.083 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -17.968 -0.001 7.944 1.00 0.00 H new ATOM 0 HE ARG A 27 -20.219 0.173 8.347 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -19.292 -2.944 9.724 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -20.927 -3.208 10.340 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -22.207 -0.270 9.065 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -22.518 -1.749 9.981 1.00 0.00 H new ATOM 441 N GLY A 28 -14.462 -2.965 4.742 1.00 0.00 N ATOM 442 CA GLY A 28 -13.196 -2.879 4.009 1.00 0.00 C ATOM 443 C GLY A 28 -12.653 -1.454 3.902 1.00 0.00 C ATOM 444 O GLY A 28 -12.405 -0.807 4.923 1.00 0.00 O ATOM 0 H GLY A 28 -14.374 -3.476 5.621 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -12.455 -3.506 4.504 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.337 -3.283 3.006 1.00 0.00 H new ATOM 448 N ILE A 29 -12.460 -1.006 2.656 1.00 0.00 N ATOM 449 CA ILE A 29 -11.858 0.260 2.223 1.00 0.00 C ATOM 450 C ILE A 29 -12.358 1.477 3.012 1.00 0.00 C ATOM 451 O ILE A 29 -13.562 1.745 3.073 1.00 0.00 O ATOM 452 CB ILE A 29 -12.129 0.445 0.708 1.00 0.00 C ATOM 453 CG1 ILE A 29 -11.395 -0.633 -0.123 1.00 0.00 C ATOM 454 CG2 ILE A 29 -11.743 1.841 0.186 1.00 0.00 C ATOM 455 CD1 ILE A 29 -11.911 -0.760 -1.565 1.00 0.00 C ATOM 0 H ILE A 29 -12.746 -1.569 1.855 1.00 0.00 H new ATOM 0 HA ILE A 29 -10.788 0.202 2.420 1.00 0.00 H new ATOM 0 HB ILE A 29 -13.207 0.337 0.587 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -10.331 -0.398 -0.147 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.498 -1.596 0.376 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.958 1.903 -0.881 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -12.318 2.600 0.717 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.679 2.010 0.352 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.349 -1.535 -2.086 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -12.968 -1.026 -1.551 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.783 0.191 -2.082 1.00 0.00 H new ATOM 467 N LYS A 30 -11.412 2.264 3.534 1.00 0.00 N ATOM 468 CA LYS A 30 -11.603 3.594 4.137 1.00 0.00 C ATOM 469 C LYS A 30 -10.409 4.505 3.877 1.00 0.00 C ATOM 470 O LYS A 30 -10.656 5.722 3.708 1.00 0.00 O ATOM 471 CB LYS A 30 -11.966 3.490 5.632 1.00 0.00 C ATOM 472 CG LYS A 30 -10.984 2.669 6.485 1.00 0.00 C ATOM 473 CD LYS A 30 -11.377 2.670 7.973 1.00 0.00 C ATOM 474 CE LYS A 30 -11.050 4.010 8.644 1.00 0.00 C ATOM 475 NZ LYS A 30 -11.507 4.050 10.052 1.00 0.00 N1+ ATOM 476 OXT LYS A 30 -9.258 4.025 3.782 1.00 0.00 O ATOM 0 H LYS A 30 -10.434 1.976 3.550 1.00 0.00 H new ATOM 0 HA LYS A 30 -12.456 4.063 3.647 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -12.029 4.496 6.046 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -12.958 3.047 5.719 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.954 1.643 6.118 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.979 3.076 6.375 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -12.443 2.466 8.068 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.851 1.867 8.489 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.974 4.181 8.607 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.521 4.819 8.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.267 4.972 10.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -12.537 3.912 10.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.038 3.294 10.591 1.00 0.00 H new TER 490 LYS A 30