USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 384 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 155:sc= -0.0386 (180deg=-1.18) USER MOD Single : A 1 MET N :NH3+ 159:sc= -0.45 (180deg=-1.48) USER MOD Single : A 5 SER OG : rot 16:sc= 0.542 USER MOD Single : A 8 GLN :FLIP amide:sc= -26.8! C(o=-37!,f=-27!) USER MOD Single : A 22 THR OG1 : rot 8:sc= -0.346 USER MOD Single : A 23 LYS NZ :NH3+ -165:sc= -0.0243 (180deg=-0.289) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 162:sc= -0.0264 (180deg=-0.389) USER MOD Single : A 40 LYS NZ :NH3+ 155:sc= -0.292 (180deg=-1.28!) USER MOD Single : A 41 LYS NZ :NH3+ -162:sc= -0.0479 (180deg=-0.366) USER MOD Single : A 43 MET CE :methyl -151:sc= -0.583 (180deg=-1.86!) USER MOD Single : A 44 SER OG : rot 3:sc= 0.942 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.212 9.780 19.670 1.00 0.00 N ATOM 2 CA MET A 1 2.338 9.916 18.703 1.00 0.00 C ATOM 3 C MET A 1 3.498 9.031 19.149 1.00 0.00 C ATOM 4 O MET A 1 4.614 9.163 18.656 1.00 0.00 O ATOM 5 CB MET A 1 2.792 11.382 18.656 1.00 0.00 C ATOM 6 CG MET A 1 2.763 11.995 20.071 1.00 0.00 C ATOM 7 SD MET A 1 4.091 13.218 20.231 1.00 0.00 S ATOM 8 CE MET A 1 3.734 14.152 18.724 1.00 0.00 C ATOM 0 H1 MET A 1 0.586 10.606 19.592 1.00 0.00 H new ATOM 0 H2 MET A 1 0.674 8.916 19.457 1.00 0.00 H new ATOM 0 H3 MET A 1 1.590 9.722 20.637 1.00 0.00 H new ATOM 0 HA MET A 1 2.010 9.607 17.710 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.800 11.445 18.245 1.00 0.00 H new ATOM 0 HB3 MET A 1 2.141 11.951 17.992 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.797 12.466 20.255 1.00 0.00 H new ATOM 0 HG3 MET A 1 2.884 11.212 20.820 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.108 15.170 18.830 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.221 13.673 17.875 1.00 0.00 H new ATOM 0 HE3 MET A 1 2.657 14.177 18.558 1.00 0.00 H new ATOM 20 N GLY A 2 3.238 8.131 20.083 1.00 0.00 N ATOM 21 CA GLY A 2 4.289 7.247 20.569 1.00 0.00 C ATOM 22 C GLY A 2 4.637 6.188 19.528 1.00 0.00 C ATOM 23 O GLY A 2 5.164 5.127 19.860 1.00 0.00 O ATOM 0 H GLY A 2 2.324 7.993 20.515 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.177 7.831 20.810 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.965 6.764 21.491 1.00 0.00 H new ATOM 27 N GLY A 3 4.338 6.487 18.264 1.00 0.00 N ATOM 28 CA GLY A 3 4.622 5.558 17.172 1.00 0.00 C ATOM 29 C GLY A 3 4.898 6.317 15.879 1.00 0.00 C ATOM 30 O GLY A 3 4.686 5.799 14.784 1.00 0.00 O ATOM 0 H GLY A 3 3.901 7.361 17.972 1.00 0.00 H new ATOM 0 HA2 GLY A 3 5.483 4.940 17.428 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.777 4.885 17.031 1.00 0.00 H new ATOM 34 N ILE A 4 5.370 7.550 16.022 1.00 0.00 N ATOM 35 CA ILE A 4 5.675 8.389 14.866 1.00 0.00 C ATOM 36 C ILE A 4 6.361 7.578 13.772 1.00 0.00 C ATOM 37 O ILE A 4 7.488 7.114 13.939 1.00 0.00 O ATOM 38 CB ILE A 4 6.574 9.552 15.311 1.00 0.00 C ATOM 39 CG1 ILE A 4 5.769 10.518 16.226 1.00 0.00 C ATOM 40 CG2 ILE A 4 7.081 10.311 14.083 1.00 0.00 C ATOM 41 CD1 ILE A 4 6.604 10.880 17.455 1.00 0.00 C ATOM 0 H ILE A 4 5.550 7.991 16.924 1.00 0.00 H new ATOM 0 HA ILE A 4 4.744 8.782 14.456 1.00 0.00 H new ATOM 0 HB ILE A 4 7.424 9.155 15.866 1.00 0.00 H new ATOM 0 HG12 ILE A 4 5.505 11.421 15.675 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.835 10.048 16.534 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.718 11.135 14.402 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.653 9.635 13.448 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.233 10.704 13.523 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.037 11.557 18.094 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.845 9.974 18.011 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.526 11.368 17.138 1.00 0.00 H new ATOM 53 N SER A 5 5.659 7.410 12.660 1.00 0.00 N ATOM 54 CA SER A 5 6.194 6.645 11.528 1.00 0.00 C ATOM 55 C SER A 5 5.561 7.068 10.206 1.00 0.00 C ATOM 56 O SER A 5 6.155 7.804 9.420 1.00 0.00 O ATOM 57 CB SER A 5 5.910 5.167 11.746 1.00 0.00 C ATOM 58 OG SER A 5 6.820 4.649 12.707 1.00 0.00 O ATOM 0 H SER A 5 4.723 7.788 12.512 1.00 0.00 H new ATOM 0 HA SER A 5 7.266 6.837 11.474 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.884 5.029 12.088 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.008 4.624 10.806 1.00 0.00 H new ATOM 0 HG SER A 5 7.246 5.390 13.187 1.00 0.00 H new ATOM 64 N ILE A 6 4.337 6.577 9.974 1.00 0.00 N ATOM 65 CA ILE A 6 3.583 6.865 8.758 1.00 0.00 C ATOM 66 C ILE A 6 2.396 7.791 9.060 1.00 0.00 C ATOM 67 O ILE A 6 1.957 8.549 8.197 1.00 0.00 O ATOM 68 CB ILE A 6 3.086 5.537 8.157 1.00 0.00 C ATOM 69 CG1 ILE A 6 4.244 4.817 7.429 1.00 0.00 C ATOM 70 CG2 ILE A 6 1.925 5.783 7.189 1.00 0.00 C ATOM 71 CD1 ILE A 6 4.429 5.358 6.002 1.00 0.00 C ATOM 0 H ILE A 6 3.845 5.968 10.628 1.00 0.00 H new ATOM 0 HA ILE A 6 4.230 7.375 8.044 1.00 0.00 H new ATOM 0 HB ILE A 6 2.729 4.903 8.968 1.00 0.00 H new ATOM 0 HG12 ILE A 6 5.168 4.948 7.992 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.043 3.746 7.391 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.589 4.832 6.775 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.102 6.259 7.722 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.257 6.433 6.380 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.251 4.831 5.517 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.512 5.203 5.433 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.655 6.423 6.043 1.00 0.00 H new ATOM 83 N TRP A 7 1.865 7.702 10.275 1.00 0.00 N ATOM 84 CA TRP A 7 0.716 8.513 10.657 1.00 0.00 C ATOM 85 C TRP A 7 1.081 9.990 10.587 1.00 0.00 C ATOM 86 O TRP A 7 0.333 10.781 10.037 1.00 0.00 O ATOM 87 CB TRP A 7 0.273 8.155 12.091 1.00 0.00 C ATOM 88 CG TRP A 7 -0.722 7.037 12.072 1.00 0.00 C ATOM 89 CD1 TRP A 7 -0.492 5.777 12.504 1.00 0.00 C ATOM 90 CD2 TRP A 7 -2.099 7.069 11.611 1.00 0.00 C ATOM 91 NE1 TRP A 7 -1.647 5.031 12.337 1.00 0.00 N ATOM 92 CE2 TRP A 7 -2.666 5.786 11.786 1.00 0.00 C ATOM 93 CE3 TRP A 7 -2.902 8.082 11.061 1.00 0.00 C ATOM 94 CZ2 TRP A 7 -3.986 5.519 11.426 1.00 0.00 C ATOM 95 CZ3 TRP A 7 -4.229 7.818 10.697 1.00 0.00 C ATOM 96 CH2 TRP A 7 -4.771 6.540 10.880 1.00 0.00 C ATOM 0 H TRP A 7 2.209 7.081 11.007 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.105 8.312 9.969 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.141 7.866 12.684 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -0.165 9.030 12.571 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.439 5.412 12.912 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.735 4.047 12.589 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -2.494 9.071 10.918 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -4.399 4.531 11.568 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -4.837 8.604 10.273 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.795 6.343 10.600 1.00 0.00 H new ATOM 107 N GLN A 8 2.238 10.353 11.113 1.00 0.00 N ATOM 108 CA GLN A 8 2.655 11.751 11.051 1.00 0.00 C ATOM 109 C GLN A 8 2.847 12.160 9.596 1.00 0.00 C ATOM 110 O GLN A 8 2.498 13.259 9.197 1.00 0.00 O ATOM 111 CB GLN A 8 3.961 11.975 11.855 1.00 0.00 C ATOM 112 CG GLN A 8 5.219 11.511 11.079 1.00 0.00 C ATOM 113 CD GLN A 8 5.252 9.987 10.977 1.00 0.00 C ATOM 114 OE1 GLN A 8 4.264 9.357 10.406 1.00 0.00 O flip ATOM 115 NE2 GLN A 8 6.218 9.355 11.402 1.00 0.00 N flip ATOM 0 H GLN A 8 2.892 9.723 11.576 1.00 0.00 H new ATOM 0 HA GLN A 8 1.878 12.370 11.499 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.057 13.033 12.099 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.900 11.435 12.800 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.220 11.948 10.081 1.00 0.00 H new ATOM 0 HG3 GLN A 8 6.117 11.867 11.584 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.992 9.846 11.849 1.00 0.00 H new ATOM 0 HE22 GLN A 8 6.245 8.340 11.307 1.00 0.00 H new ATOM 124 N LEU A 9 3.395 11.254 8.813 1.00 0.00 N ATOM 125 CA LEU A 9 3.635 11.495 7.407 1.00 0.00 C ATOM 126 C LEU A 9 2.343 11.684 6.657 1.00 0.00 C ATOM 127 O LEU A 9 2.269 12.456 5.707 1.00 0.00 O ATOM 128 CB LEU A 9 4.407 10.346 6.789 1.00 0.00 C ATOM 129 CG LEU A 9 5.817 10.284 7.371 1.00 0.00 C ATOM 130 CD1 LEU A 9 6.543 9.123 6.713 1.00 0.00 C ATOM 131 CD2 LEU A 9 6.588 11.595 7.099 1.00 0.00 C ATOM 0 H LEU A 9 3.686 10.331 9.134 1.00 0.00 H new ATOM 0 HA LEU A 9 4.224 12.409 7.331 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.887 9.407 6.976 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.457 10.472 5.708 1.00 0.00 H new ATOM 0 HG LEU A 9 5.759 10.148 8.451 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.556 9.055 7.111 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.009 8.196 6.920 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.586 9.284 5.636 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.589 11.523 7.524 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.661 11.758 6.024 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.058 12.430 7.557 1.00 0.00 H new ATOM 143 N LEU A 10 1.353 10.918 7.033 1.00 0.00 N ATOM 144 CA LEU A 10 0.090 10.964 6.333 1.00 0.00 C ATOM 145 C LEU A 10 -0.553 12.338 6.467 1.00 0.00 C ATOM 146 O LEU A 10 -0.957 12.934 5.475 1.00 0.00 O ATOM 147 CB LEU A 10 -0.847 9.896 6.932 1.00 0.00 C ATOM 148 CG LEU A 10 -0.575 8.511 6.326 1.00 0.00 C ATOM 149 CD1 LEU A 10 -1.360 7.456 7.118 1.00 0.00 C ATOM 150 CD2 LEU A 10 -1.017 8.477 4.854 1.00 0.00 C ATOM 0 H LEU A 10 1.392 10.260 7.811 1.00 0.00 H new ATOM 0 HA LEU A 10 0.262 10.768 5.275 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.711 9.855 8.013 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.885 10.177 6.751 1.00 0.00 H new ATOM 0 HG LEU A 10 0.493 8.301 6.378 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.173 6.469 6.694 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.040 7.470 8.160 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.426 7.678 7.063 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.818 7.490 4.437 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.084 8.690 4.789 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.462 9.227 4.290 1.00 0.00 H new ATOM 162 N ILE A 11 -0.616 12.861 7.673 1.00 0.00 N ATOM 163 CA ILE A 11 -1.183 14.184 7.853 1.00 0.00 C ATOM 164 C ILE A 11 -0.267 15.208 7.215 1.00 0.00 C ATOM 165 O ILE A 11 -0.711 16.122 6.534 1.00 0.00 O ATOM 166 CB ILE A 11 -1.375 14.506 9.341 1.00 0.00 C ATOM 167 CG1 ILE A 11 -2.498 13.627 9.930 1.00 0.00 C ATOM 168 CG2 ILE A 11 -1.742 15.987 9.506 1.00 0.00 C ATOM 169 CD1 ILE A 11 -1.941 12.255 10.315 1.00 0.00 C ATOM 0 H ILE A 11 -0.291 12.405 8.526 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.162 14.213 7.375 1.00 0.00 H new ATOM 0 HB ILE A 11 -0.445 14.301 9.872 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.930 14.112 10.805 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.301 13.511 9.202 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.878 16.213 10.564 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.942 16.607 9.102 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.668 16.194 8.969 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.740 11.641 10.730 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.531 11.768 9.431 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.154 12.378 11.059 1.00 0.00 H new ATOM 181 N ILE A 12 1.020 15.064 7.453 1.00 0.00 N ATOM 182 CA ILE A 12 1.963 15.996 6.899 1.00 0.00 C ATOM 183 C ILE A 12 1.976 15.904 5.377 1.00 0.00 C ATOM 184 O ILE A 12 1.918 16.923 4.706 1.00 0.00 O ATOM 185 CB ILE A 12 3.361 15.742 7.505 1.00 0.00 C ATOM 186 CG1 ILE A 12 3.505 16.451 8.877 1.00 0.00 C ATOM 187 CG2 ILE A 12 4.450 16.256 6.559 1.00 0.00 C ATOM 188 CD1 ILE A 12 2.232 16.328 9.735 1.00 0.00 C ATOM 0 H ILE A 12 1.427 14.320 8.019 1.00 0.00 H new ATOM 0 HA ILE A 12 1.664 17.012 7.155 1.00 0.00 H new ATOM 0 HB ILE A 12 3.474 14.667 7.646 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.348 16.022 9.418 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.732 17.505 8.717 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.430 16.071 6.998 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.376 15.737 5.603 1.00 0.00 H new ATOM 0 HG23 ILE A 12 4.319 17.327 6.401 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.383 16.840 10.685 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.393 16.781 9.208 1.00 0.00 H new ATOM 0 HD13 ILE A 12 2.018 15.275 9.920 1.00 0.00 H new ATOM 200 N ALA A 13 2.050 14.690 4.850 1.00 0.00 N ATOM 201 CA ALA A 13 2.079 14.488 3.404 1.00 0.00 C ATOM 202 C ALA A 13 0.775 14.907 2.734 1.00 0.00 C ATOM 203 O ALA A 13 0.790 15.449 1.635 1.00 0.00 O ATOM 204 CB ALA A 13 2.364 13.016 3.093 1.00 0.00 C ATOM 0 H ALA A 13 2.091 13.831 5.398 1.00 0.00 H new ATOM 0 HA ALA A 13 2.872 15.119 3.004 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.385 12.870 2.013 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.329 12.735 3.516 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.582 12.394 3.528 1.00 0.00 H new ATOM 210 N VAL A 14 -0.351 14.648 3.376 1.00 0.00 N ATOM 211 CA VAL A 14 -1.633 15.000 2.778 1.00 0.00 C ATOM 212 C VAL A 14 -1.805 16.502 2.698 1.00 0.00 C ATOM 213 O VAL A 14 -2.223 17.018 1.678 1.00 0.00 O ATOM 214 CB VAL A 14 -2.768 14.367 3.596 1.00 0.00 C ATOM 215 CG1 VAL A 14 -4.129 14.899 3.119 1.00 0.00 C ATOM 216 CG2 VAL A 14 -2.724 12.834 3.442 1.00 0.00 C ATOM 0 H VAL A 14 -0.408 14.204 4.293 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.664 14.613 1.760 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.637 14.630 4.646 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.925 14.442 3.707 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.161 15.981 3.244 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.268 14.651 2.067 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.530 12.387 4.023 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.845 12.570 2.391 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.766 12.459 3.802 1.00 0.00 H new ATOM 226 N ILE A 15 -1.461 17.187 3.766 1.00 0.00 N ATOM 227 CA ILE A 15 -1.568 18.633 3.811 1.00 0.00 C ATOM 228 C ILE A 15 -0.610 19.246 2.850 1.00 0.00 C ATOM 229 O ILE A 15 -0.948 20.176 2.138 1.00 0.00 O ATOM 230 CB ILE A 15 -1.279 19.123 5.229 1.00 0.00 C ATOM 231 CG1 ILE A 15 -2.522 18.964 6.124 1.00 0.00 C ATOM 232 CG2 ILE A 15 -0.843 20.603 5.224 1.00 0.00 C ATOM 233 CD1 ILE A 15 -3.314 17.676 5.821 1.00 0.00 C ATOM 0 H ILE A 15 -1.102 16.764 4.622 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.579 18.928 3.530 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.467 18.514 5.627 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.213 18.958 7.169 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.174 19.827 5.989 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.643 20.927 6.245 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.061 20.714 4.625 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.638 21.215 4.798 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.179 17.617 6.482 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -3.650 17.691 4.784 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.674 16.809 5.983 1.00 0.00 H new ATOM 245 N VAL A 16 0.583 18.726 2.852 1.00 0.00 N ATOM 246 CA VAL A 16 1.601 19.245 1.998 1.00 0.00 C ATOM 247 C VAL A 16 1.223 19.044 0.581 1.00 0.00 C ATOM 248 O VAL A 16 1.443 19.915 -0.234 1.00 0.00 O ATOM 249 CB VAL A 16 2.936 18.523 2.321 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.788 18.271 1.066 1.00 0.00 C ATOM 251 CG2 VAL A 16 3.776 19.339 3.291 1.00 0.00 C ATOM 0 H VAL A 16 0.871 17.942 3.438 1.00 0.00 H new ATOM 0 HA VAL A 16 1.722 20.315 2.165 1.00 0.00 H new ATOM 0 HB VAL A 16 2.655 17.567 2.762 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.710 17.764 1.348 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.230 17.648 0.367 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.028 19.223 0.592 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.706 18.811 3.501 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.002 20.310 2.849 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.223 19.483 4.219 1.00 0.00 H new ATOM 261 N VAL A 17 0.695 17.909 0.259 1.00 0.00 N ATOM 262 CA VAL A 17 0.387 17.680 -1.109 1.00 0.00 C ATOM 263 C VAL A 17 -0.709 18.591 -1.621 1.00 0.00 C ATOM 264 O VAL A 17 -0.565 19.199 -2.673 1.00 0.00 O ATOM 265 CB VAL A 17 0.068 16.198 -1.327 1.00 0.00 C ATOM 266 CG1 VAL A 17 -0.229 15.983 -2.783 1.00 0.00 C ATOM 267 CG2 VAL A 17 1.268 15.309 -0.959 1.00 0.00 C ATOM 0 H VAL A 17 0.474 17.149 0.903 1.00 0.00 H new ATOM 0 HA VAL A 17 1.266 17.932 -1.702 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.780 15.934 -0.696 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.459 14.932 -2.956 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.084 16.594 -3.074 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.639 16.267 -3.377 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.010 14.263 -1.125 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.122 15.575 -1.581 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.523 15.458 0.090 1.00 0.00 H new ATOM 277 N LEU A 18 -1.763 18.750 -0.878 1.00 0.00 N ATOM 278 CA LEU A 18 -2.824 19.653 -1.311 1.00 0.00 C ATOM 279 C LEU A 18 -2.360 21.095 -1.204 1.00 0.00 C ATOM 280 O LEU A 18 -2.616 21.918 -2.082 1.00 0.00 O ATOM 281 CB LEU A 18 -4.108 19.407 -0.529 1.00 0.00 C ATOM 282 CG LEU A 18 -3.817 19.314 0.992 1.00 0.00 C ATOM 283 CD1 LEU A 18 -4.146 20.635 1.677 1.00 0.00 C ATOM 284 CD2 LEU A 18 -4.642 18.163 1.597 1.00 0.00 C ATOM 0 H LEU A 18 -1.924 18.284 0.015 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.050 19.452 -2.358 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.816 20.214 -0.720 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.577 18.484 -0.871 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.757 19.112 1.148 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.937 20.554 2.744 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.536 21.430 1.247 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.201 20.868 1.531 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.441 18.094 2.666 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.703 18.354 1.439 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.367 17.225 1.115 1.00 0.00 H new ATOM 296 N LEU A 19 -1.692 21.388 -0.100 1.00 0.00 N ATOM 297 CA LEU A 19 -1.192 22.723 0.171 1.00 0.00 C ATOM 298 C LEU A 19 -0.132 23.123 -0.846 1.00 0.00 C ATOM 299 O LEU A 19 -0.137 24.251 -1.334 1.00 0.00 O ATOM 300 CB LEU A 19 -0.599 22.718 1.577 1.00 0.00 C ATOM 301 CG LEU A 19 0.062 24.046 1.948 1.00 0.00 C ATOM 302 CD1 LEU A 19 1.450 24.195 1.286 1.00 0.00 C ATOM 303 CD2 LEU A 19 -0.839 25.226 1.574 1.00 0.00 C ATOM 0 H LEU A 19 -1.482 20.708 0.631 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.003 23.447 0.098 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.386 22.496 2.297 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.137 21.918 1.653 1.00 0.00 H new ATOM 0 HG LEU A 19 0.206 24.048 3.028 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.889 25.151 1.573 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.099 23.384 1.616 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.342 24.156 0.202 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.348 26.160 1.847 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.026 25.215 0.500 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.786 25.144 2.108 1.00 0.00 H new ATOM 315 N PHE A 20 0.763 22.207 -1.203 1.00 0.00 N ATOM 316 CA PHE A 20 1.775 22.555 -2.197 1.00 0.00 C ATOM 317 C PHE A 20 1.096 22.727 -3.538 1.00 0.00 C ATOM 318 O PHE A 20 1.421 23.627 -4.312 1.00 0.00 O ATOM 319 CB PHE A 20 2.909 21.513 -2.279 1.00 0.00 C ATOM 320 CG PHE A 20 4.058 21.950 -1.385 1.00 0.00 C ATOM 321 CD1 PHE A 20 3.994 21.787 0.003 1.00 0.00 C ATOM 322 CD2 PHE A 20 5.185 22.529 -1.964 1.00 0.00 C ATOM 323 CE1 PHE A 20 5.067 22.201 0.804 1.00 0.00 C ATOM 324 CE2 PHE A 20 6.257 22.944 -1.169 1.00 0.00 C ATOM 325 CZ PHE A 20 6.201 22.777 0.216 1.00 0.00 C ATOM 0 H PHE A 20 0.811 21.256 -0.838 1.00 0.00 H new ATOM 0 HA PHE A 20 2.249 23.489 -1.895 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.543 20.535 -1.968 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.252 21.412 -3.309 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.120 21.343 0.456 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.231 22.658 -3.035 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.020 22.076 1.876 1.00 0.00 H new ATOM 0 HE2 PHE A 20 7.127 23.393 -1.625 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.030 23.091 0.833 1.00 0.00 H new ATOM 335 N GLY A 21 0.130 21.870 -3.786 1.00 0.00 N ATOM 336 CA GLY A 21 -0.643 21.927 -5.026 1.00 0.00 C ATOM 337 C GLY A 21 -0.228 20.828 -5.977 1.00 0.00 C ATOM 338 O GLY A 21 -0.620 20.820 -7.140 1.00 0.00 O ATOM 0 H GLY A 21 -0.146 21.122 -3.150 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.705 21.835 -4.800 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.501 22.897 -5.502 1.00 0.00 H new ATOM 342 N THR A 22 0.555 19.898 -5.457 1.00 0.00 N ATOM 343 CA THR A 22 1.021 18.762 -6.234 1.00 0.00 C ATOM 344 C THR A 22 1.801 19.193 -7.447 1.00 0.00 C ATOM 345 O THR A 22 1.627 18.648 -8.537 1.00 0.00 O ATOM 346 CB THR A 22 -0.167 17.896 -6.634 1.00 0.00 C ATOM 347 OG1 THR A 22 -1.016 18.607 -7.525 1.00 0.00 O ATOM 348 CG2 THR A 22 -0.939 17.512 -5.362 1.00 0.00 C ATOM 0 H THR A 22 0.884 19.908 -4.491 1.00 0.00 H new ATOM 0 HA THR A 22 1.700 18.179 -5.612 1.00 0.00 H new ATOM 0 HB THR A 22 0.184 16.998 -7.142 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.583 19.445 -7.790 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.794 16.891 -5.629 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.283 16.957 -4.692 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.288 18.415 -4.862 1.00 0.00 H new ATOM 356 N LYS A 23 2.670 20.176 -7.248 1.00 0.00 N ATOM 357 CA LYS A 23 3.487 20.694 -8.333 1.00 0.00 C ATOM 358 C LYS A 23 4.974 20.640 -7.986 1.00 0.00 C ATOM 359 O LYS A 23 5.830 20.675 -8.872 1.00 0.00 O ATOM 360 CB LYS A 23 3.050 22.132 -8.627 1.00 0.00 C ATOM 361 CG LYS A 23 1.681 22.115 -9.309 1.00 0.00 C ATOM 362 CD LYS A 23 1.217 23.550 -9.555 1.00 0.00 C ATOM 363 CE LYS A 23 -0.194 23.538 -10.145 1.00 0.00 C ATOM 364 NZ LYS A 23 -0.163 22.922 -11.502 1.00 0.00 N ATOM 0 H LYS A 23 2.826 20.628 -6.347 1.00 0.00 H new ATOM 0 HA LYS A 23 3.344 20.074 -9.218 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.001 22.706 -7.702 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.782 22.623 -9.268 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.740 21.574 -10.253 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.958 21.590 -8.685 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.227 24.111 -8.621 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.903 24.053 -10.236 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.866 22.977 -9.495 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.583 24.555 -10.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.049 23.138 -12.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.640 23.306 -12.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.059 21.891 -11.413 1.00 0.00 H new ATOM 378 N LYS A 24 5.279 20.553 -6.697 1.00 0.00 N ATOM 379 CA LYS A 24 6.652 20.491 -6.242 1.00 0.00 C ATOM 380 C LYS A 24 7.164 19.051 -6.280 1.00 0.00 C ATOM 381 O LYS A 24 8.245 18.776 -6.792 1.00 0.00 O ATOM 382 CB LYS A 24 6.670 21.073 -4.816 1.00 0.00 C ATOM 383 CG LYS A 24 7.970 20.766 -4.072 1.00 0.00 C ATOM 384 CD LYS A 24 9.116 21.679 -4.571 1.00 0.00 C ATOM 385 CE LYS A 24 9.201 22.937 -3.705 1.00 0.00 C ATOM 386 NZ LYS A 24 10.303 23.810 -4.204 1.00 0.00 N ATOM 0 H LYS A 24 4.586 20.524 -5.949 1.00 0.00 H new ATOM 0 HA LYS A 24 7.315 21.066 -6.889 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.531 22.153 -4.867 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.829 20.669 -4.252 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.824 20.909 -3.001 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.241 19.721 -4.220 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.063 21.140 -4.536 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.945 21.955 -5.611 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.254 23.476 -3.734 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.381 22.664 -2.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.362 24.666 -3.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.204 23.294 -4.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.112 24.080 -5.190 1.00 0.00 H new ATOM 400 N LEU A 25 6.379 18.154 -5.707 1.00 0.00 N ATOM 401 CA LEU A 25 6.735 16.734 -5.634 1.00 0.00 C ATOM 402 C LEU A 25 6.873 16.140 -7.010 1.00 0.00 C ATOM 403 O LEU A 25 7.699 15.276 -7.256 1.00 0.00 O ATOM 404 CB LEU A 25 5.677 15.939 -4.878 1.00 0.00 C ATOM 405 CG LEU A 25 5.015 16.866 -3.834 1.00 0.00 C ATOM 406 CD1 LEU A 25 3.794 17.550 -4.445 1.00 0.00 C ATOM 407 CD2 LEU A 25 4.554 16.088 -2.606 1.00 0.00 C ATOM 0 H LEU A 25 5.481 18.381 -5.280 1.00 0.00 H new ATOM 0 HA LEU A 25 7.687 16.675 -5.107 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.928 15.553 -5.570 1.00 0.00 H new ATOM 0 HB3 LEU A 25 6.130 15.078 -4.386 1.00 0.00 H new ATOM 0 HG LEU A 25 5.762 17.601 -3.534 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.333 18.202 -3.703 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.102 18.142 -5.307 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.075 16.795 -4.762 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.093 16.772 -1.893 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.827 15.333 -2.905 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.411 15.602 -2.140 1.00 0.00 H new ATOM 419 N GLY A 26 6.024 16.587 -7.896 1.00 0.00 N ATOM 420 CA GLY A 26 6.017 16.057 -9.229 1.00 0.00 C ATOM 421 C GLY A 26 7.235 16.547 -9.979 1.00 0.00 C ATOM 422 O GLY A 26 7.692 15.909 -10.928 1.00 0.00 O ATOM 0 H GLY A 26 5.331 17.314 -7.718 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.012 14.967 -9.197 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.110 16.365 -9.748 1.00 0.00 H new ATOM 426 N SER A 27 7.763 17.682 -9.544 1.00 0.00 N ATOM 427 CA SER A 27 8.941 18.255 -10.171 1.00 0.00 C ATOM 428 C SER A 27 10.217 17.659 -9.611 1.00 0.00 C ATOM 429 O SER A 27 11.150 17.366 -10.359 1.00 0.00 O ATOM 430 CB SER A 27 8.963 19.774 -9.990 1.00 0.00 C ATOM 431 OG SER A 27 9.840 20.346 -10.952 1.00 0.00 O ATOM 0 H SER A 27 7.394 18.222 -8.761 1.00 0.00 H new ATOM 0 HA SER A 27 8.889 18.018 -11.234 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.959 20.181 -10.108 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.293 20.028 -8.983 1.00 0.00 H new ATOM 0 HG SER A 27 9.857 21.320 -10.841 1.00 0.00 H new ATOM 437 N ILE A 28 10.275 17.486 -8.297 1.00 0.00 N ATOM 438 CA ILE A 28 11.470 16.931 -7.683 1.00 0.00 C ATOM 439 C ILE A 28 11.315 15.433 -7.502 1.00 0.00 C ATOM 440 O ILE A 28 12.263 14.675 -7.654 1.00 0.00 O ATOM 441 CB ILE A 28 11.711 17.610 -6.331 1.00 0.00 C ATOM 442 CG1 ILE A 28 10.669 17.148 -5.309 1.00 0.00 C ATOM 443 CG2 ILE A 28 11.610 19.129 -6.501 1.00 0.00 C ATOM 444 CD1 ILE A 28 10.853 17.920 -4.003 1.00 0.00 C ATOM 0 H ILE A 28 9.523 17.717 -7.648 1.00 0.00 H new ATOM 0 HA ILE A 28 12.328 17.113 -8.331 1.00 0.00 H new ATOM 0 HB ILE A 28 12.704 17.339 -5.973 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.665 17.310 -5.700 1.00 0.00 H new ATOM 0 HG13 ILE A 28 10.772 16.078 -5.128 1.00 0.00 H new ATOM 0 HG21 ILE A 28 11.781 19.615 -5.540 1.00 0.00 H new ATOM 0 HG22 ILE A 28 12.360 19.466 -7.217 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.617 19.389 -6.867 1.00 0.00 H new ATOM 0 HD11 ILE A 28 10.110 17.589 -3.277 1.00 0.00 H new ATOM 0 HD12 ILE A 28 11.852 17.736 -3.609 1.00 0.00 H new ATOM 0 HD13 ILE A 28 10.728 18.987 -4.190 1.00 0.00 H new ATOM 456 N GLY A 29 10.102 15.024 -7.177 1.00 0.00 N ATOM 457 CA GLY A 29 9.815 13.612 -6.962 1.00 0.00 C ATOM 458 C GLY A 29 10.022 12.823 -8.247 1.00 0.00 C ATOM 459 O GLY A 29 10.268 11.618 -8.216 1.00 0.00 O ATOM 0 H GLY A 29 9.301 15.644 -7.056 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.463 13.219 -6.179 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.788 13.492 -6.616 1.00 0.00 H new ATOM 463 N SER A 30 9.914 13.511 -9.382 1.00 0.00 N ATOM 464 CA SER A 30 10.085 12.863 -10.677 1.00 0.00 C ATOM 465 C SER A 30 11.504 12.344 -10.853 1.00 0.00 C ATOM 466 O SER A 30 11.712 11.232 -11.336 1.00 0.00 O ATOM 467 CB SER A 30 9.758 13.845 -11.806 1.00 0.00 C ATOM 468 OG SER A 30 10.258 13.330 -13.034 1.00 0.00 O ATOM 0 H SER A 30 9.710 14.509 -9.430 1.00 0.00 H new ATOM 0 HA SER A 30 9.400 12.016 -10.717 1.00 0.00 H new ATOM 0 HB2 SER A 30 8.680 13.995 -11.873 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.203 14.818 -11.598 1.00 0.00 H new ATOM 0 HG SER A 30 10.050 13.955 -13.760 1.00 0.00 H new ATOM 474 N ASP A 31 12.477 13.147 -10.453 1.00 0.00 N ATOM 475 CA ASP A 31 13.866 12.745 -10.567 1.00 0.00 C ATOM 476 C ASP A 31 14.158 11.646 -9.565 1.00 0.00 C ATOM 477 O ASP A 31 14.813 10.654 -9.877 1.00 0.00 O ATOM 478 CB ASP A 31 14.780 13.943 -10.311 1.00 0.00 C ATOM 479 CG ASP A 31 14.702 14.914 -11.484 1.00 0.00 C ATOM 480 OD1 ASP A 31 14.127 14.545 -12.495 1.00 0.00 O ATOM 481 OD2 ASP A 31 15.215 16.014 -11.355 1.00 0.00 O ATOM 0 H ASP A 31 12.331 14.073 -10.050 1.00 0.00 H new ATOM 0 HA ASP A 31 14.051 12.372 -11.574 1.00 0.00 H new ATOM 0 HB2 ASP A 31 14.485 14.447 -9.390 1.00 0.00 H new ATOM 0 HB3 ASP A 31 15.807 13.605 -10.175 1.00 0.00 H new ATOM 486 N LEU A 32 13.655 11.840 -8.357 1.00 0.00 N ATOM 487 CA LEU A 32 13.848 10.873 -7.290 1.00 0.00 C ATOM 488 C LEU A 32 13.155 9.565 -7.598 1.00 0.00 C ATOM 489 O LEU A 32 13.713 8.492 -7.398 1.00 0.00 O ATOM 490 CB LEU A 32 13.294 11.447 -5.984 1.00 0.00 C ATOM 491 CG LEU A 32 14.346 12.311 -5.299 1.00 0.00 C ATOM 492 CD1 LEU A 32 14.945 13.326 -6.279 1.00 0.00 C ATOM 493 CD2 LEU A 32 13.712 13.038 -4.110 1.00 0.00 C ATOM 0 H LEU A 32 13.109 12.660 -8.091 1.00 0.00 H new ATOM 0 HA LEU A 32 14.916 10.676 -7.195 1.00 0.00 H new ATOM 0 HB2 LEU A 32 12.403 12.040 -6.189 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.992 10.636 -5.321 1.00 0.00 H new ATOM 0 HG LEU A 32 15.152 11.667 -4.946 1.00 0.00 H new ATOM 0 HD11 LEU A 32 15.693 13.930 -5.765 1.00 0.00 H new ATOM 0 HD12 LEU A 32 15.413 12.797 -7.109 1.00 0.00 H new ATOM 0 HD13 LEU A 32 14.155 13.973 -6.660 1.00 0.00 H new ATOM 0 HD21 LEU A 32 14.463 13.656 -3.619 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.896 13.669 -4.462 1.00 0.00 H new ATOM 0 HD23 LEU A 32 13.324 12.307 -3.401 1.00 0.00 H new ATOM 505 N GLY A 33 11.935 9.647 -8.068 1.00 0.00 N ATOM 506 CA GLY A 33 11.209 8.441 -8.365 1.00 0.00 C ATOM 507 C GLY A 33 11.908 7.676 -9.471 1.00 0.00 C ATOM 508 O GLY A 33 12.092 6.467 -9.384 1.00 0.00 O ATOM 0 H GLY A 33 11.434 10.517 -8.250 1.00 0.00 H new ATOM 0 HA2 GLY A 33 11.137 7.821 -7.472 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.190 8.685 -8.667 1.00 0.00 H new ATOM 512 N ALA A 34 12.309 8.402 -10.503 1.00 0.00 N ATOM 513 CA ALA A 34 13.007 7.802 -11.628 1.00 0.00 C ATOM 514 C ALA A 34 14.423 7.386 -11.251 1.00 0.00 C ATOM 515 O ALA A 34 14.909 6.344 -11.693 1.00 0.00 O ATOM 516 CB ALA A 34 13.050 8.764 -12.806 1.00 0.00 C ATOM 0 H ALA A 34 12.163 9.408 -10.584 1.00 0.00 H new ATOM 0 HA ALA A 34 12.454 6.908 -11.914 1.00 0.00 H new ATOM 0 HB1 ALA A 34 13.576 8.297 -13.638 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.033 9.010 -13.112 1.00 0.00 H new ATOM 0 HB3 ALA A 34 13.571 9.675 -12.513 1.00 0.00 H new ATOM 522 N SER A 35 15.095 8.216 -10.459 1.00 0.00 N ATOM 523 CA SER A 35 16.473 7.925 -10.070 1.00 0.00 C ATOM 524 C SER A 35 16.531 6.653 -9.254 1.00 0.00 C ATOM 525 O SER A 35 17.410 5.815 -9.445 1.00 0.00 O ATOM 526 CB SER A 35 17.055 9.088 -9.260 1.00 0.00 C ATOM 527 OG SER A 35 18.390 8.778 -8.883 1.00 0.00 O ATOM 0 H SER A 35 14.716 9.083 -10.078 1.00 0.00 H new ATOM 0 HA SER A 35 17.065 7.793 -10.975 1.00 0.00 H new ATOM 0 HB2 SER A 35 17.035 10.003 -9.851 1.00 0.00 H new ATOM 0 HB3 SER A 35 16.447 9.268 -8.373 1.00 0.00 H new ATOM 0 HG SER A 35 18.765 9.521 -8.366 1.00 0.00 H new ATOM 533 N ILE A 36 15.581 6.506 -8.361 1.00 0.00 N ATOM 534 CA ILE A 36 15.511 5.327 -7.532 1.00 0.00 C ATOM 535 C ILE A 36 15.136 4.131 -8.370 1.00 0.00 C ATOM 536 O ILE A 36 15.644 3.036 -8.158 1.00 0.00 O ATOM 537 CB ILE A 36 14.518 5.568 -6.383 1.00 0.00 C ATOM 538 CG1 ILE A 36 15.258 6.196 -5.195 1.00 0.00 C ATOM 539 CG2 ILE A 36 13.875 4.249 -5.927 1.00 0.00 C ATOM 540 CD1 ILE A 36 16.146 7.365 -5.643 1.00 0.00 C ATOM 0 H ILE A 36 14.844 7.190 -8.190 1.00 0.00 H new ATOM 0 HA ILE A 36 16.486 5.119 -7.091 1.00 0.00 H new ATOM 0 HB ILE A 36 13.735 6.236 -6.740 1.00 0.00 H new ATOM 0 HG12 ILE A 36 14.535 6.548 -4.459 1.00 0.00 H new ATOM 0 HG13 ILE A 36 15.870 5.439 -4.704 1.00 0.00 H new ATOM 0 HG21 ILE A 36 13.177 4.447 -5.114 1.00 0.00 H new ATOM 0 HG22 ILE A 36 13.340 3.797 -6.762 1.00 0.00 H new ATOM 0 HG23 ILE A 36 14.651 3.566 -5.581 1.00 0.00 H new ATOM 0 HD11 ILE A 36 16.656 7.787 -4.777 1.00 0.00 H new ATOM 0 HD12 ILE A 36 16.885 7.007 -6.360 1.00 0.00 H new ATOM 0 HD13 ILE A 36 15.529 8.132 -6.110 1.00 0.00 H new ATOM 552 N LYS A 37 14.236 4.326 -9.301 1.00 0.00 N ATOM 553 CA LYS A 37 13.820 3.222 -10.120 1.00 0.00 C ATOM 554 C LYS A 37 15.034 2.682 -10.860 1.00 0.00 C ATOM 555 O LYS A 37 15.254 1.474 -10.914 1.00 0.00 O ATOM 556 CB LYS A 37 12.743 3.698 -11.122 1.00 0.00 C ATOM 557 CG LYS A 37 11.613 2.685 -11.187 1.00 0.00 C ATOM 558 CD LYS A 37 10.484 3.214 -12.072 1.00 0.00 C ATOM 559 CE LYS A 37 9.382 2.157 -12.177 1.00 0.00 C ATOM 560 NZ LYS A 37 8.758 1.954 -10.839 1.00 0.00 N ATOM 0 H LYS A 37 13.787 5.219 -9.506 1.00 0.00 H new ATOM 0 HA LYS A 37 13.392 2.432 -9.502 1.00 0.00 H new ATOM 0 HB2 LYS A 37 12.355 4.670 -10.817 1.00 0.00 H new ATOM 0 HB3 LYS A 37 13.185 3.827 -12.110 1.00 0.00 H new ATOM 0 HG2 LYS A 37 11.984 1.740 -11.583 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.236 2.484 -10.184 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.080 4.136 -11.653 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.867 3.456 -13.063 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.628 2.473 -12.897 1.00 0.00 H new ATOM 0 HE3 LYS A 37 9.798 1.218 -12.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 7.836 1.486 -10.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 9.378 1.359 -10.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 8.623 2.875 -10.376 1.00 0.00 H new ATOM 574 N GLY A 38 15.834 3.588 -11.391 1.00 0.00 N ATOM 575 CA GLY A 38 17.042 3.195 -12.091 1.00 0.00 C ATOM 576 C GLY A 38 18.038 2.572 -11.116 1.00 0.00 C ATOM 577 O GLY A 38 18.755 1.635 -11.465 1.00 0.00 O ATOM 0 H GLY A 38 15.671 4.594 -11.351 1.00 0.00 H new ATOM 0 HA2 GLY A 38 16.799 2.482 -12.879 1.00 0.00 H new ATOM 0 HA3 GLY A 38 17.490 4.063 -12.574 1.00 0.00 H new ATOM 581 N PHE A 39 18.082 3.108 -9.892 1.00 0.00 N ATOM 582 CA PHE A 39 19.002 2.600 -8.881 1.00 0.00 C ATOM 583 C PHE A 39 18.550 1.240 -8.389 1.00 0.00 C ATOM 584 O PHE A 39 19.318 0.283 -8.396 1.00 0.00 O ATOM 585 CB PHE A 39 19.091 3.572 -7.705 1.00 0.00 C ATOM 586 CG PHE A 39 20.195 3.138 -6.768 1.00 0.00 C ATOM 587 CD1 PHE A 39 21.534 3.383 -7.099 1.00 0.00 C ATOM 588 CD2 PHE A 39 19.880 2.494 -5.564 1.00 0.00 C ATOM 589 CE1 PHE A 39 22.556 2.985 -6.228 1.00 0.00 C ATOM 590 CE2 PHE A 39 20.902 2.097 -4.694 1.00 0.00 C ATOM 591 CZ PHE A 39 22.240 2.341 -5.025 1.00 0.00 C ATOM 0 H PHE A 39 17.497 3.885 -9.584 1.00 0.00 H new ATOM 0 HA PHE A 39 19.988 2.502 -9.335 1.00 0.00 H new ATOM 0 HB2 PHE A 39 19.285 4.581 -8.069 1.00 0.00 H new ATOM 0 HB3 PHE A 39 18.140 3.602 -7.173 1.00 0.00 H new ATOM 0 HD1 PHE A 39 21.778 3.879 -8.027 1.00 0.00 H new ATOM 0 HD2 PHE A 39 18.848 2.304 -5.307 1.00 0.00 H new ATOM 0 HE1 PHE A 39 23.588 3.175 -6.484 1.00 0.00 H new ATOM 0 HE2 PHE A 39 20.658 1.602 -3.766 1.00 0.00 H new ATOM 0 HZ PHE A 39 23.028 2.033 -4.354 1.00 0.00 H new ATOM 601 N LYS A 40 17.296 1.154 -7.987 1.00 0.00 N ATOM 602 CA LYS A 40 16.751 -0.107 -7.513 1.00 0.00 C ATOM 603 C LYS A 40 16.771 -1.140 -8.621 1.00 0.00 C ATOM 604 O LYS A 40 17.031 -2.318 -8.379 1.00 0.00 O ATOM 605 CB LYS A 40 15.327 0.080 -6.984 1.00 0.00 C ATOM 606 CG LYS A 40 15.385 0.716 -5.591 1.00 0.00 C ATOM 607 CD LYS A 40 13.972 1.086 -5.119 1.00 0.00 C ATOM 608 CE LYS A 40 13.249 -0.153 -4.581 1.00 0.00 C ATOM 609 NZ LYS A 40 14.047 -0.761 -3.482 1.00 0.00 N ATOM 0 H LYS A 40 16.639 1.934 -7.978 1.00 0.00 H new ATOM 0 HA LYS A 40 17.375 -0.462 -6.693 1.00 0.00 H new ATOM 0 HB2 LYS A 40 14.755 0.713 -7.662 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.815 -0.881 -6.937 1.00 0.00 H new ATOM 0 HG2 LYS A 40 15.842 0.023 -4.885 1.00 0.00 H new ATOM 0 HG3 LYS A 40 16.013 1.606 -5.615 1.00 0.00 H new ATOM 0 HD2 LYS A 40 14.029 1.848 -4.342 1.00 0.00 H new ATOM 0 HD3 LYS A 40 13.406 1.515 -5.946 1.00 0.00 H new ATOM 0 HE2 LYS A 40 12.259 0.121 -4.216 1.00 0.00 H new ATOM 0 HE3 LYS A 40 13.104 -0.878 -5.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 13.418 -1.300 -2.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 14.763 -1.399 -3.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 14.519 -0.010 -2.939 1.00 0.00 H new ATOM 623 N LYS A 41 16.490 -0.706 -9.834 1.00 0.00 N ATOM 624 CA LYS A 41 16.481 -1.625 -10.948 1.00 0.00 C ATOM 625 C LYS A 41 17.855 -2.248 -11.126 1.00 0.00 C ATOM 626 O LYS A 41 17.972 -3.422 -11.478 1.00 0.00 O ATOM 627 CB LYS A 41 16.072 -0.905 -12.237 1.00 0.00 C ATOM 628 CG LYS A 41 16.096 -1.886 -13.416 1.00 0.00 C ATOM 629 CD LYS A 41 15.643 -1.167 -14.685 1.00 0.00 C ATOM 630 CE LYS A 41 15.654 -2.153 -15.850 1.00 0.00 C ATOM 631 NZ LYS A 41 17.061 -2.529 -16.171 1.00 0.00 N ATOM 0 H LYS A 41 16.269 0.262 -10.069 1.00 0.00 H new ATOM 0 HA LYS A 41 15.755 -2.410 -10.737 1.00 0.00 H new ATOM 0 HB2 LYS A 41 15.074 -0.482 -12.126 1.00 0.00 H new ATOM 0 HB3 LYS A 41 16.751 -0.074 -12.430 1.00 0.00 H new ATOM 0 HG2 LYS A 41 17.101 -2.285 -13.550 1.00 0.00 H new ATOM 0 HG3 LYS A 41 15.441 -2.733 -13.212 1.00 0.00 H new ATOM 0 HD2 LYS A 41 14.642 -0.758 -14.548 1.00 0.00 H new ATOM 0 HD3 LYS A 41 16.304 -0.327 -14.897 1.00 0.00 H new ATOM 0 HE2 LYS A 41 15.078 -3.042 -15.593 1.00 0.00 H new ATOM 0 HE3 LYS A 41 15.178 -1.706 -16.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 17.101 -2.941 -17.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 17.664 -1.682 -16.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 17.401 -3.226 -15.478 1.00 0.00 H new ATOM 645 N ALA A 42 18.892 -1.462 -10.892 1.00 0.00 N ATOM 646 CA ALA A 42 20.248 -1.961 -11.043 1.00 0.00 C ATOM 647 C ALA A 42 20.540 -3.031 -9.995 1.00 0.00 C ATOM 648 O ALA A 42 21.240 -4.005 -10.275 1.00 0.00 O ATOM 649 CB ALA A 42 21.248 -0.808 -10.936 1.00 0.00 C ATOM 0 H ALA A 42 18.823 -0.487 -10.600 1.00 0.00 H new ATOM 0 HA ALA A 42 20.349 -2.415 -12.029 1.00 0.00 H new ATOM 0 HB1 ALA A 42 22.261 -1.193 -11.051 1.00 0.00 H new ATOM 0 HB2 ALA A 42 21.047 -0.078 -11.720 1.00 0.00 H new ATOM 0 HB3 ALA A 42 21.150 -0.330 -9.961 1.00 0.00 H new ATOM 655 N MET A 43 19.999 -2.856 -8.790 1.00 0.00 N ATOM 656 CA MET A 43 20.206 -3.834 -7.716 1.00 0.00 C ATOM 657 C MET A 43 19.025 -4.795 -7.626 1.00 0.00 C ATOM 658 O MET A 43 19.159 -5.990 -7.888 1.00 0.00 O ATOM 659 CB MET A 43 20.385 -3.120 -6.366 1.00 0.00 C ATOM 660 CG MET A 43 21.168 -1.819 -6.557 1.00 0.00 C ATOM 661 SD MET A 43 22.523 -2.075 -7.735 1.00 0.00 S ATOM 662 CE MET A 43 22.922 -0.334 -8.020 1.00 0.00 C ATOM 0 H MET A 43 19.420 -2.057 -8.532 1.00 0.00 H new ATOM 0 HA MET A 43 21.108 -4.400 -7.948 1.00 0.00 H new ATOM 0 HB2 MET A 43 19.410 -2.906 -5.928 1.00 0.00 H new ATOM 0 HB3 MET A 43 20.912 -3.771 -5.669 1.00 0.00 H new ATOM 0 HG2 MET A 43 20.503 -1.035 -6.920 1.00 0.00 H new ATOM 0 HG3 MET A 43 21.566 -1.481 -5.600 1.00 0.00 H new ATOM 0 HE1 MET A 43 23.328 -0.213 -9.024 1.00 0.00 H new ATOM 0 HE2 MET A 43 22.019 0.268 -7.919 1.00 0.00 H new ATOM 0 HE3 MET A 43 23.660 -0.005 -7.289 1.00 0.00 H new ATOM 672 N SER A 44 17.873 -4.263 -7.230 1.00 0.00 N ATOM 673 CA SER A 44 16.668 -5.078 -7.082 1.00 0.00 C ATOM 674 C SER A 44 16.933 -6.279 -6.173 1.00 0.00 C ATOM 675 O SER A 44 16.041 -7.094 -5.931 1.00 0.00 O ATOM 676 CB SER A 44 16.195 -5.558 -8.452 1.00 0.00 C ATOM 677 OG SER A 44 15.211 -6.572 -8.284 1.00 0.00 O ATOM 0 H SER A 44 17.747 -3.276 -7.006 1.00 0.00 H new ATOM 0 HA SER A 44 15.891 -4.465 -6.625 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.781 -4.724 -9.019 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.038 -5.945 -9.025 1.00 0.00 H new ATOM 0 HG SER A 44 15.028 -6.695 -7.329 1.00 0.00 H new ATOM 683 N ASP A 45 18.163 -6.383 -5.673 1.00 0.00 N ATOM 684 CA ASP A 45 18.545 -7.481 -4.795 1.00 0.00 C ATOM 685 C ASP A 45 17.764 -7.422 -3.487 1.00 0.00 C ATOM 686 O ASP A 45 17.290 -8.442 -2.988 1.00 0.00 O ATOM 687 CB ASP A 45 20.045 -7.401 -4.505 1.00 0.00 C ATOM 688 CG ASP A 45 20.836 -7.773 -5.755 1.00 0.00 C ATOM 689 OD1 ASP A 45 20.240 -8.322 -6.669 1.00 0.00 O ATOM 690 OD2 ASP A 45 22.025 -7.503 -5.783 1.00 0.00 O ATOM 0 H ASP A 45 18.912 -5.717 -5.863 1.00 0.00 H new ATOM 0 HA ASP A 45 18.315 -8.424 -5.291 1.00 0.00 H new ATOM 0 HB2 ASP A 45 20.309 -6.393 -4.184 1.00 0.00 H new ATOM 0 HB3 ASP A 45 20.303 -8.074 -3.687 1.00 0.00 H new ATOM 695 N ASP A 46 17.632 -6.217 -2.941 1.00 0.00 N ATOM 696 CA ASP A 46 16.904 -6.032 -1.691 1.00 0.00 C ATOM 697 C ASP A 46 15.407 -5.962 -1.966 1.00 0.00 C ATOM 698 O ASP A 46 14.701 -5.122 -1.407 1.00 0.00 O ATOM 699 CB ASP A 46 17.361 -4.741 -1.009 1.00 0.00 C ATOM 700 CG ASP A 46 16.704 -4.617 0.362 1.00 0.00 C ATOM 701 OD1 ASP A 46 15.849 -5.434 0.663 1.00 0.00 O ATOM 702 OD2 ASP A 46 17.065 -3.708 1.090 1.00 0.00 O ATOM 0 H ASP A 46 18.016 -5.361 -3.341 1.00 0.00 H new ATOM 0 HA ASP A 46 17.109 -6.878 -1.035 1.00 0.00 H new ATOM 0 HB2 ASP A 46 18.446 -4.740 -0.903 1.00 0.00 H new ATOM 0 HB3 ASP A 46 17.100 -3.881 -1.626 1.00 0.00 H new ATOM 707 N GLU A 47 14.934 -6.846 -2.839 1.00 0.00 N ATOM 708 CA GLU A 47 13.520 -6.869 -3.189 1.00 0.00 C ATOM 709 C GLU A 47 12.654 -6.872 -1.921 1.00 0.00 C ATOM 710 O GLU A 47 13.044 -7.452 -0.908 1.00 0.00 O ATOM 711 CB GLU A 47 13.213 -8.110 -4.031 1.00 0.00 C ATOM 712 CG GLU A 47 13.358 -9.364 -3.168 1.00 0.00 C ATOM 713 CD GLU A 47 13.344 -10.611 -4.047 1.00 0.00 C ATOM 714 OE1 GLU A 47 14.403 -10.990 -4.520 1.00 0.00 O ATOM 715 OE2 GLU A 47 12.276 -11.169 -4.231 1.00 0.00 O ATOM 0 H GLU A 47 15.503 -7.548 -3.312 1.00 0.00 H new ATOM 0 HA GLU A 47 13.289 -5.975 -3.768 1.00 0.00 H new ATOM 0 HB2 GLU A 47 12.202 -8.048 -4.433 1.00 0.00 H new ATOM 0 HB3 GLU A 47 13.892 -8.161 -4.882 1.00 0.00 H new ATOM 0 HG2 GLU A 47 14.288 -9.319 -2.602 1.00 0.00 H new ATOM 0 HG3 GLU A 47 12.545 -9.412 -2.443 1.00 0.00 H new ATOM 722 N PRO A 48 11.494 -6.251 -1.951 1.00 0.00 N ATOM 723 CA PRO A 48 10.586 -6.204 -0.771 1.00 0.00 C ATOM 724 C PRO A 48 10.587 -7.519 0.008 1.00 0.00 C ATOM 725 O PRO A 48 10.902 -7.486 1.186 1.00 0.00 O ATOM 726 CB PRO A 48 9.214 -5.927 -1.395 1.00 0.00 C ATOM 727 CG PRO A 48 9.500 -5.142 -2.643 1.00 0.00 C ATOM 728 CD PRO A 48 10.919 -5.529 -3.102 1.00 0.00 C ATOM 0 HA PRO A 48 10.887 -5.452 -0.042 1.00 0.00 H new ATOM 0 HB2 PRO A 48 8.691 -6.855 -1.625 1.00 0.00 H new ATOM 0 HB3 PRO A 48 8.578 -5.364 -0.713 1.00 0.00 H new ATOM 0 HG2 PRO A 48 8.768 -5.370 -3.418 1.00 0.00 H new ATOM 0 HG3 PRO A 48 9.436 -4.071 -2.449 1.00 0.00 H new ATOM 0 HD2 PRO A 48 10.891 -6.158 -3.992 1.00 0.00 H new ATOM 0 HD3 PRO A 48 11.509 -4.648 -3.353 1.00 0.00 H new TER 736 PRO A 48