USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 141 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 ALA N :NH3+ -164:sc= 1.01 (180deg=0.258) USER MOD Single : A 4 THR OG1 : rot 56:sc= 1.1 USER MOD Single : A 5 HIS : no HD1:sc= -1.05 X(o=-1.1,f=-0.57) USER MOD Single : A 9 THR OG1 : rot 60:sc= 1.26 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -19:sc= 0.819 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 28.786 18.339 21.257 1.00 0.00 N ATOM 2 CA ALA A 1 28.721 18.940 19.919 1.00 0.00 C ATOM 3 C ALA A 1 27.625 19.994 19.794 1.00 0.00 C ATOM 4 O ALA A 1 27.426 20.501 18.694 1.00 0.00 O ATOM 5 CB ALA A 1 28.600 17.869 18.823 1.00 0.00 C ATOM 0 H1 ALA A 1 29.694 17.844 21.372 1.00 0.00 H new ATOM 0 H2 ALA A 1 28.705 19.085 21.977 1.00 0.00 H new ATOM 0 H3 ALA A 1 28.005 17.661 21.371 1.00 0.00 H new ATOM 0 HA ALA A 1 29.667 19.462 19.773 1.00 0.00 H new ATOM 0 HB1 ALA A 1 28.554 18.351 17.847 1.00 0.00 H new ATOM 0 HB2 ALA A 1 29.467 17.209 18.862 1.00 0.00 H new ATOM 0 HB3 ALA A 1 27.693 17.286 18.982 1.00 0.00 H new ATOM 13 N CYS A 2 26.873 20.286 20.861 1.00 0.00 N ATOM 14 CA CYS A 2 25.853 21.328 20.860 1.00 0.00 C ATOM 15 C CYS A 2 26.173 22.342 21.958 1.00 0.00 C ATOM 16 O CYS A 2 26.140 22.000 23.144 1.00 0.00 O ATOM 17 CB CYS A 2 24.429 20.748 20.986 1.00 0.00 C ATOM 18 SG CYS A 2 24.162 18.943 21.052 1.00 0.00 S ATOM 0 H CYS A 2 26.960 19.800 21.753 1.00 0.00 H new ATOM 0 HA CYS A 2 25.870 21.841 19.898 1.00 0.00 H new ATOM 0 HB2 CYS A 2 23.989 21.171 21.889 1.00 0.00 H new ATOM 0 HB3 CYS A 2 23.852 21.127 20.143 1.00 0.00 H new ATOM 23 N VAL A 3 26.496 23.576 21.567 1.00 0.00 N ATOM 24 CA VAL A 3 26.799 24.668 22.506 1.00 0.00 C ATOM 25 C VAL A 3 25.523 25.369 22.964 1.00 0.00 C ATOM 26 O VAL A 3 25.467 25.837 24.104 1.00 0.00 O ATOM 27 CB VAL A 3 27.803 25.690 21.916 1.00 0.00 C ATOM 28 CG1 VAL A 3 28.284 26.699 22.973 1.00 0.00 C ATOM 29 CG2 VAL A 3 29.061 24.990 21.374 1.00 0.00 C ATOM 0 H VAL A 3 26.556 23.852 20.587 1.00 0.00 H new ATOM 0 HA VAL A 3 27.275 24.213 23.374 1.00 0.00 H new ATOM 0 HB VAL A 3 27.265 26.202 21.118 1.00 0.00 H new ATOM 0 HG11 VAL A 3 28.986 27.397 22.517 1.00 0.00 H new ATOM 0 HG12 VAL A 3 27.429 27.249 23.366 1.00 0.00 H new ATOM 0 HG13 VAL A 3 28.778 26.167 23.786 1.00 0.00 H new ATOM 0 HG21 VAL A 3 29.745 25.735 20.967 1.00 0.00 H new ATOM 0 HG22 VAL A 3 29.553 24.449 22.182 1.00 0.00 H new ATOM 0 HG23 VAL A 3 28.778 24.290 20.588 1.00 0.00 H new ATOM 33 N THR A 4 24.482 25.358 22.133 1.00 0.00 N ATOM 34 CA THR A 4 23.239 26.097 22.355 1.00 0.00 C ATOM 35 C THR A 4 22.090 25.517 21.525 1.00 0.00 C ATOM 36 O THR A 4 22.239 24.520 20.828 1.00 0.00 O ATOM 37 CB THR A 4 23.419 27.601 21.985 1.00 0.00 C ATOM 38 OG1 THR A 4 24.696 27.945 21.493 1.00 0.00 O ATOM 39 CG2 THR A 4 23.175 28.492 23.201 1.00 0.00 C ATOM 0 H THR A 4 24.479 24.822 21.265 1.00 0.00 H new ATOM 0 HA THR A 4 22.995 26.005 23.413 1.00 0.00 H new ATOM 0 HB THR A 4 22.689 27.760 21.191 1.00 0.00 H new ATOM 0 HG1 THR A 4 24.910 27.384 20.718 1.00 0.00 H new ATOM 0 HG21 THR A 4 23.306 29.537 22.919 1.00 0.00 H new ATOM 0 HG22 THR A 4 22.159 28.339 23.566 1.00 0.00 H new ATOM 0 HG23 THR A 4 23.885 28.237 23.987 1.00 0.00 H new ATOM 44 N HIS A 5 20.921 26.155 21.601 1.00 0.00 N ATOM 45 CA HIS A 5 19.750 25.825 20.787 1.00 0.00 C ATOM 46 C HIS A 5 19.988 26.104 19.299 1.00 0.00 C ATOM 47 O HIS A 5 19.677 25.258 18.466 1.00 0.00 O ATOM 48 CB HIS A 5 18.535 26.616 21.324 1.00 0.00 C ATOM 49 CG HIS A 5 18.750 28.115 21.430 1.00 0.00 C ATOM 50 ND1 HIS A 5 18.527 29.033 20.403 1.00 0.00 N ATOM 51 CD2 HIS A 5 19.318 28.775 22.486 1.00 0.00 C ATOM 52 CE1 HIS A 5 18.983 30.214 20.846 1.00 0.00 C ATOM 53 NE2 HIS A 5 19.461 30.093 22.095 1.00 0.00 N ATOM 0 H HIS A 5 20.758 26.931 22.243 1.00 0.00 H new ATOM 0 HA HIS A 5 19.553 24.756 20.866 1.00 0.00 H new ATOM 0 HB2 HIS A 5 17.681 26.430 20.672 1.00 0.00 H new ATOM 0 HB3 HIS A 5 18.274 26.230 22.309 1.00 0.00 H new ATOM 0 HD2 HIS A 5 19.599 28.349 23.438 1.00 0.00 H new ATOM 0 HE1 HIS A 5 18.968 31.133 20.278 1.00 0.00 H new ATOM 0 HE2 HIS A 5 19.861 30.844 22.658 1.00 0.00 H new ATOM 61 N GLU A 6 20.558 27.269 18.966 1.00 0.00 N ATOM 62 CA GLU A 6 20.842 27.642 17.576 1.00 0.00 C ATOM 63 C GLU A 6 21.792 26.635 16.911 1.00 0.00 C ATOM 64 O GLU A 6 21.678 26.378 15.710 1.00 0.00 O ATOM 65 CB GLU A 6 21.412 29.073 17.474 1.00 0.00 C ATOM 66 CG GLU A 6 21.234 29.638 16.046 1.00 0.00 C ATOM 67 CD GLU A 6 22.084 30.879 15.738 1.00 0.00 C ATOM 68 OE1 GLU A 6 22.475 31.647 16.648 1.00 0.00 O ATOM 69 OE2 GLU A 6 22.425 31.121 14.555 1.00 0.00 O ATOM 0 H GLU A 6 20.834 27.975 19.648 1.00 0.00 H new ATOM 0 HA GLU A 6 19.893 27.622 17.040 1.00 0.00 H new ATOM 0 HB2 GLU A 6 20.908 29.721 18.191 1.00 0.00 H new ATOM 0 HB3 GLU A 6 22.470 29.067 17.738 1.00 0.00 H new ATOM 0 HG2 GLU A 6 21.482 28.857 15.327 1.00 0.00 H new ATOM 0 HG3 GLU A 6 20.183 29.887 15.897 1.00 0.00 H new ATOM 76 N ASP A 7 22.679 25.996 17.686 1.00 0.00 N ATOM 77 CA ASP A 7 23.571 24.943 17.180 1.00 0.00 C ATOM 78 C ASP A 7 22.799 23.788 16.546 1.00 0.00 C ATOM 79 O ASP A 7 23.330 23.053 15.711 1.00 0.00 O ATOM 80 CB ASP A 7 24.437 24.322 18.281 1.00 0.00 C ATOM 81 CG ASP A 7 25.410 25.277 18.951 1.00 0.00 C ATOM 82 OD1 ASP A 7 24.968 26.321 19.480 1.00 0.00 O ATOM 83 OD2 ASP A 7 26.586 24.873 19.076 1.00 0.00 O ATOM 0 H ASP A 7 22.799 26.194 18.679 1.00 0.00 H new ATOM 0 HA ASP A 7 24.194 25.450 16.443 1.00 0.00 H new ATOM 0 HB2 ASP A 7 23.781 23.902 19.044 1.00 0.00 H new ATOM 0 HB3 ASP A 7 25.002 23.493 17.854 1.00 0.00 H new ATOM 88 N CYS A 8 21.530 23.650 16.915 1.00 0.00 N ATOM 89 CA CYS A 8 20.654 22.592 16.473 1.00 0.00 C ATOM 90 C CYS A 8 19.531 23.147 15.598 1.00 0.00 C ATOM 91 O CYS A 8 18.468 22.546 15.551 1.00 0.00 O ATOM 92 CB CYS A 8 20.174 21.839 17.725 1.00 0.00 C ATOM 93 SG CYS A 8 21.546 21.243 18.752 1.00 0.00 S ATOM 0 H CYS A 8 21.074 24.301 17.555 1.00 0.00 H new ATOM 0 HA CYS A 8 21.171 21.880 15.830 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.540 22.497 18.319 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.558 20.992 17.421 1.00 0.00 H new ATOM 98 N THR A 9 19.759 24.253 14.877 1.00 0.00 N ATOM 99 CA THR A 9 18.741 24.883 14.009 1.00 0.00 C ATOM 100 C THR A 9 18.139 23.915 12.983 1.00 0.00 C ATOM 101 O THR A 9 17.001 24.078 12.539 1.00 0.00 O ATOM 102 CB THR A 9 19.312 26.136 13.314 1.00 0.00 C ATOM 103 OG1 THR A 9 19.569 27.124 14.279 1.00 0.00 O ATOM 104 CG2 THR A 9 18.379 26.805 12.303 1.00 0.00 C ATOM 0 H THR A 9 20.655 24.741 14.876 1.00 0.00 H new ATOM 0 HA THR A 9 17.923 25.184 14.663 1.00 0.00 H new ATOM 0 HB THR A 9 20.194 25.773 12.787 1.00 0.00 H new ATOM 0 HG1 THR A 9 20.213 26.782 14.934 1.00 0.00 H new ATOM 0 HG21 THR A 9 18.874 27.675 11.871 1.00 0.00 H new ATOM 0 HG22 THR A 9 18.133 26.097 11.511 1.00 0.00 H new ATOM 0 HG23 THR A 9 17.464 27.120 12.805 1.00 0.00 H new ATOM 109 N LEU A 10 18.920 22.932 12.532 1.00 0.00 N ATOM 110 CA LEU A 10 18.443 21.884 11.633 1.00 0.00 C ATOM 111 C LEU A 10 17.491 20.915 12.348 1.00 0.00 C ATOM 112 O LEU A 10 16.614 20.336 11.706 1.00 0.00 O ATOM 113 CB LEU A 10 19.689 21.186 11.047 1.00 0.00 C ATOM 114 CG LEU A 10 19.424 20.141 9.942 1.00 0.00 C ATOM 115 CD1 LEU A 10 20.640 20.065 9.020 1.00 0.00 C ATOM 116 CD2 LEU A 10 19.213 18.720 10.473 1.00 0.00 C ATOM 0 H LEU A 10 19.905 22.842 12.782 1.00 0.00 H new ATOM 0 HA LEU A 10 17.850 22.307 10.822 1.00 0.00 H new ATOM 0 HB2 LEU A 10 20.353 21.951 10.644 1.00 0.00 H new ATOM 0 HB3 LEU A 10 20.223 20.697 11.861 1.00 0.00 H new ATOM 0 HG LEU A 10 18.515 20.470 9.439 1.00 0.00 H new ATOM 0 HD11 LEU A 10 20.458 19.328 8.238 1.00 0.00 H new ATOM 0 HD12 LEU A 10 20.814 21.041 8.566 1.00 0.00 H new ATOM 0 HD13 LEU A 10 21.517 19.772 9.598 1.00 0.00 H new ATOM 0 HD21 LEU A 10 19.033 18.043 9.638 1.00 0.00 H new ATOM 0 HD22 LEU A 10 20.102 18.399 11.015 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.354 18.706 11.144 1.00 0.00 H new ATOM 122 N LEU A 11 17.695 20.698 13.649 1.00 0.00 N ATOM 123 CA LEU A 11 16.893 19.775 14.428 1.00 0.00 C ATOM 124 C LEU A 11 15.578 20.433 14.854 1.00 0.00 C ATOM 125 O LEU A 11 15.535 21.561 15.328 1.00 0.00 O ATOM 126 CB LEU A 11 17.678 19.192 15.620 1.00 0.00 C ATOM 127 CG LEU A 11 18.896 18.293 15.301 1.00 0.00 C ATOM 128 CD1 LEU A 11 18.646 17.283 14.181 1.00 0.00 C ATOM 129 CD2 LEU A 11 20.169 19.059 14.939 1.00 0.00 C ATOM 0 H LEU A 11 18.426 21.163 14.187 1.00 0.00 H new ATOM 0 HA LEU A 11 16.642 18.925 13.793 1.00 0.00 H new ATOM 0 HB2 LEU A 11 18.025 20.024 16.233 1.00 0.00 H new ATOM 0 HB3 LEU A 11 16.984 18.614 16.230 1.00 0.00 H new ATOM 0 HG LEU A 11 19.043 17.771 16.247 1.00 0.00 H new ATOM 0 HD11 LEU A 11 19.546 16.691 14.017 1.00 0.00 H new ATOM 0 HD12 LEU A 11 17.825 16.624 14.462 1.00 0.00 H new ATOM 0 HD13 LEU A 11 18.388 17.813 13.264 1.00 0.00 H new ATOM 0 HD21 LEU A 11 20.972 18.352 14.731 1.00 0.00 H new ATOM 0 HD22 LEU A 11 19.986 19.671 14.056 1.00 0.00 H new ATOM 0 HD23 LEU A 11 20.457 19.700 15.772 1.00 0.00 H new ATOM 135 N CYS A 12 14.507 19.647 14.789 1.00 0.00 N ATOM 136 CA CYS A 12 13.155 20.143 15.014 1.00 0.00 C ATOM 137 C CYS A 12 12.900 20.534 16.474 1.00 0.00 C ATOM 138 O CYS A 12 12.388 21.614 16.746 1.00 0.00 O ATOM 139 CB CYS A 12 12.139 19.105 14.500 1.00 0.00 C ATOM 140 SG CYS A 12 12.743 17.854 13.315 1.00 0.00 S ATOM 0 H CYS A 12 14.553 18.650 14.579 1.00 0.00 H new ATOM 0 HA CYS A 12 13.031 21.067 14.449 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.727 18.581 15.362 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.315 19.643 14.031 1.00 0.00 H new ATOM 145 N TYR A 13 13.230 19.640 17.406 1.00 0.00 N ATOM 146 CA TYR A 13 13.061 19.884 18.837 1.00 0.00 C ATOM 147 C TYR A 13 14.170 19.257 19.666 1.00 0.00 C ATOM 148 O TYR A 13 14.110 19.360 20.885 1.00 0.00 O ATOM 149 CB TYR A 13 11.656 19.422 19.284 1.00 0.00 C ATOM 150 CG TYR A 13 10.656 20.561 19.367 1.00 0.00 C ATOM 151 CD1 TYR A 13 10.708 21.451 20.458 1.00 0.00 C ATOM 152 CD2 TYR A 13 9.703 20.760 18.347 1.00 0.00 C ATOM 153 CE1 TYR A 13 9.832 22.554 20.521 1.00 0.00 C ATOM 154 CE2 TYR A 13 8.828 21.861 18.404 1.00 0.00 C ATOM 155 CZ TYR A 13 8.901 22.767 19.484 1.00 0.00 C ATOM 156 OH TYR A 13 8.096 23.862 19.506 1.00 0.00 O ATOM 0 H TYR A 13 13.623 18.724 17.189 1.00 0.00 H new ATOM 0 HA TYR A 13 13.139 20.957 19.013 1.00 0.00 H new ATOM 0 HB2 TYR A 13 11.287 18.672 18.585 1.00 0.00 H new ATOM 0 HB3 TYR A 13 11.731 18.940 20.259 1.00 0.00 H new ATOM 0 HD1 TYR A 13 11.423 21.287 21.251 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.644 20.067 17.521 1.00 0.00 H new ATOM 0 HE1 TYR A 13 9.874 23.233 21.360 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.100 22.013 17.621 1.00 0.00 H new ATOM 0 HH TYR A 13 7.515 23.857 18.717 1.00 0.00 H new ATOM 166 N ASP A 14 15.200 18.693 19.019 1.00 0.00 N ATOM 167 CA ASP A 14 16.249 17.913 19.674 1.00 0.00 C ATOM 168 C ASP A 14 15.663 16.775 20.541 1.00 0.00 C ATOM 169 O ASP A 14 14.447 16.600 20.626 1.00 0.00 O ATOM 170 CB ASP A 14 17.232 18.868 20.412 1.00 0.00 C ATOM 171 CG ASP A 14 17.426 18.531 21.892 1.00 0.00 C ATOM 172 OD1 ASP A 14 16.442 18.661 22.650 1.00 0.00 O ATOM 173 OD2 ASP A 14 18.407 17.824 22.215 1.00 0.00 O ATOM 0 H ASP A 14 15.326 18.770 18.010 1.00 0.00 H new ATOM 0 HA ASP A 14 16.842 17.389 18.925 1.00 0.00 H new ATOM 0 HB2 ASP A 14 18.200 18.836 19.912 1.00 0.00 H new ATOM 0 HB3 ASP A 14 16.863 19.890 20.327 1.00 0.00 H new ATOM 178 N THR A 15 16.513 16.037 21.242 1.00 0.00 N ATOM 179 CA THR A 15 16.131 15.019 22.215 1.00 0.00 C ATOM 180 C THR A 15 15.331 15.605 23.382 1.00 0.00 C ATOM 181 O THR A 15 14.103 15.639 23.354 1.00 0.00 O ATOM 182 CB THR A 15 17.391 14.287 22.695 1.00 0.00 C ATOM 183 OG1 THR A 15 18.348 15.195 23.217 1.00 0.00 O ATOM 184 CG2 THR A 15 18.043 13.535 21.531 1.00 0.00 C ATOM 0 H THR A 15 17.524 16.133 21.146 1.00 0.00 H new ATOM 0 HA THR A 15 15.466 14.304 21.731 1.00 0.00 H new ATOM 0 HB THR A 15 17.082 13.593 23.476 1.00 0.00 H new ATOM 0 HG1 THR A 15 18.150 16.099 22.896 1.00 0.00 H new ATOM 0 HG21 THR A 15 18.936 13.020 21.885 1.00 0.00 H new ATOM 0 HG22 THR A 15 17.339 12.806 21.129 1.00 0.00 H new ATOM 0 HG23 THR A 15 18.319 14.243 20.749 1.00 0.00 H new ATOM 189 N ILE A 16 15.992 16.215 24.365 1.00 0.00 N ATOM 190 CA ILE A 16 15.345 16.757 25.564 1.00 0.00 C ATOM 191 C ILE A 16 14.919 18.209 25.322 1.00 0.00 C ATOM 192 O ILE A 16 13.741 18.463 25.055 1.00 0.00 O ATOM 193 CB ILE A 16 16.271 16.589 26.801 1.00 0.00 C ATOM 194 CG1 ILE A 16 16.687 15.108 27.000 1.00 0.00 C ATOM 195 CG2 ILE A 16 15.567 17.120 28.067 1.00 0.00 C ATOM 196 CD1 ILE A 16 17.682 14.868 28.144 1.00 0.00 C ATOM 0 H ILE A 16 17.003 16.349 24.353 1.00 0.00 H new ATOM 0 HA ILE A 16 14.436 16.195 25.779 1.00 0.00 H new ATOM 0 HB ILE A 16 17.176 17.169 26.624 1.00 0.00 H new ATOM 0 HG12 ILE A 16 15.791 14.515 27.186 1.00 0.00 H new ATOM 0 HG13 ILE A 16 17.126 14.740 26.072 1.00 0.00 H new ATOM 0 HG21 ILE A 16 16.225 16.997 28.928 1.00 0.00 H new ATOM 0 HG22 ILE A 16 15.333 18.177 27.937 1.00 0.00 H new ATOM 0 HG23 ILE A 16 14.646 16.562 28.232 1.00 0.00 H new ATOM 0 HD11 ILE A 16 17.914 13.805 28.207 1.00 0.00 H new ATOM 0 HD12 ILE A 16 18.597 15.429 27.954 1.00 0.00 H new ATOM 0 HD13 ILE A 16 17.242 15.200 29.084 1.00 0.00 H new ATOM 200 N GLY A 17 15.871 19.138 25.307 1.00 0.00 N ATOM 201 CA GLY A 17 15.605 20.550 25.027 1.00 0.00 C ATOM 202 C GLY A 17 16.809 21.323 24.500 1.00 0.00 C ATOM 203 O GLY A 17 16.623 22.284 23.756 1.00 0.00 O ATOM 0 H GLY A 17 16.854 18.934 25.489 1.00 0.00 H new ATOM 0 HA2 GLY A 17 14.797 20.618 24.298 1.00 0.00 H new ATOM 0 HA3 GLY A 17 15.252 21.029 25.940 1.00 0.00 H new ATOM 207 N THR A 18 18.024 20.928 24.886 1.00 0.00 N ATOM 208 CA THR A 18 19.258 21.572 24.426 1.00 0.00 C ATOM 209 C THR A 18 20.142 20.601 23.658 1.00 0.00 C ATOM 210 O THR A 18 20.530 20.901 22.533 1.00 0.00 O ATOM 211 CB THR A 18 20.049 22.171 25.599 1.00 0.00 C ATOM 212 OG1 THR A 18 20.197 21.218 26.629 1.00 0.00 O ATOM 213 CG2 THR A 18 19.351 23.388 26.204 1.00 0.00 C ATOM 0 H THR A 18 18.181 20.151 25.528 1.00 0.00 H new ATOM 0 HA THR A 18 18.960 22.378 23.755 1.00 0.00 H new ATOM 0 HB THR A 18 21.016 22.471 25.195 1.00 0.00 H new ATOM 0 HG1 THR A 18 20.704 21.612 27.369 1.00 0.00 H new ATOM 0 HG21 THR A 18 19.948 23.777 27.029 1.00 0.00 H new ATOM 0 HG22 THR A 18 19.239 24.160 25.442 1.00 0.00 H new ATOM 0 HG23 THR A 18 18.367 23.097 26.573 1.00 0.00 H new ATOM 218 N CYS A 19 20.489 19.466 24.263 1.00 0.00 N ATOM 219 CA CYS A 19 21.435 18.498 23.716 1.00 0.00 C ATOM 220 C CYS A 19 21.444 17.255 24.613 1.00 0.00 C ATOM 221 O CYS A 19 21.171 17.374 25.811 1.00 0.00 O ATOM 222 CB CYS A 19 22.826 19.171 23.794 1.00 0.00 C ATOM 223 SG CYS A 19 24.286 18.412 23.019 1.00 0.00 S ATOM 0 H CYS A 19 20.110 19.189 25.169 1.00 0.00 H new ATOM 0 HA CYS A 19 21.176 18.209 22.698 1.00 0.00 H new ATOM 0 HB2 CYS A 19 22.721 20.168 23.367 1.00 0.00 H new ATOM 0 HB3 CYS A 19 23.058 19.300 24.851 1.00 0.00 H new ATOM 228 N VAL A 20 21.805 16.085 24.081 1.00 0.00 N ATOM 229 CA VAL A 20 22.069 14.899 24.910 1.00 0.00 C ATOM 230 C VAL A 20 23.226 14.111 24.337 1.00 0.00 C ATOM 231 O VAL A 20 23.462 14.140 23.136 1.00 0.00 O ATOM 232 CB VAL A 20 20.818 14.025 25.138 1.00 0.00 C ATOM 233 CG1 VAL A 20 20.551 13.031 24.004 1.00 0.00 C ATOM 234 CG2 VAL A 20 20.910 13.239 26.452 1.00 0.00 C ATOM 0 H VAL A 20 21.922 15.930 23.080 1.00 0.00 H new ATOM 0 HA VAL A 20 22.350 15.250 25.903 1.00 0.00 H new ATOM 0 HB VAL A 20 19.990 14.733 25.176 1.00 0.00 H new ATOM 0 HG11 VAL A 20 19.657 12.451 24.232 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.403 13.575 23.071 1.00 0.00 H new ATOM 0 HG13 VAL A 20 21.403 12.359 23.901 1.00 0.00 H new ATOM 0 HG21 VAL A 20 20.011 12.635 26.578 1.00 0.00 H new ATOM 0 HG22 VAL A 20 21.784 12.588 26.426 1.00 0.00 H new ATOM 0 HG23 VAL A 20 21.000 13.934 27.286 1.00 0.00 H new ATOM 238 N ASP A 21 24.008 13.463 25.195 1.00 0.00 N ATOM 239 CA ASP A 21 25.197 12.709 24.769 1.00 0.00 C ATOM 240 C ASP A 21 26.215 13.547 23.985 1.00 0.00 C ATOM 241 O ASP A 21 27.128 13.016 23.345 1.00 0.00 O ATOM 242 CB ASP A 21 24.804 11.444 23.988 1.00 0.00 C ATOM 243 CG ASP A 21 24.079 10.395 24.827 1.00 0.00 C ATOM 244 OD1 ASP A 21 24.690 9.857 25.786 1.00 0.00 O ATOM 245 OD2 ASP A 21 22.947 10.047 24.431 1.00 0.00 O ATOM 0 H ASP A 21 23.842 13.441 26.201 1.00 0.00 H new ATOM 0 HA ASP A 21 25.701 12.411 25.688 1.00 0.00 H new ATOM 0 HB2 ASP A 21 24.166 11.730 23.152 1.00 0.00 H new ATOM 0 HB3 ASP A 21 25.703 10.997 23.564 1.00 0.00 H new ATOM 250 N GLY A 22 26.105 14.874 24.068 1.00 0.00 N ATOM 251 CA GLY A 22 26.910 15.772 23.254 1.00 0.00 C ATOM 252 C GLY A 22 26.522 15.731 21.778 1.00 0.00 C ATOM 253 O GLY A 22 27.335 16.099 20.939 1.00 0.00 O ATOM 0 H GLY A 22 25.459 15.349 24.698 1.00 0.00 H new ATOM 0 HA2 GLY A 22 26.801 16.791 23.627 1.00 0.00 H new ATOM 0 HA3 GLY A 22 27.962 15.506 23.357 1.00 0.00 H new ATOM 257 N LYS A 23 25.295 15.338 21.434 1.00 0.00 N ATOM 258 CA LYS A 23 24.845 15.118 20.059 1.00 0.00 C ATOM 259 C LYS A 23 23.348 15.442 19.920 1.00 0.00 C ATOM 260 O LYS A 23 22.490 14.776 20.490 1.00 0.00 O ATOM 261 CB LYS A 23 25.173 13.632 19.744 1.00 0.00 C ATOM 262 CG LYS A 23 25.458 13.295 18.269 1.00 0.00 C ATOM 263 CD LYS A 23 26.039 11.868 18.145 1.00 0.00 C ATOM 264 CE LYS A 23 26.430 11.536 16.697 1.00 0.00 C ATOM 265 NZ LYS A 23 27.073 10.203 16.551 1.00 0.00 N ATOM 0 H LYS A 23 24.566 15.159 22.124 1.00 0.00 H new ATOM 0 HA LYS A 23 25.346 15.774 19.347 1.00 0.00 H new ATOM 0 HB2 LYS A 23 26.041 13.340 20.336 1.00 0.00 H new ATOM 0 HB3 LYS A 23 24.337 13.018 20.080 1.00 0.00 H new ATOM 0 HG2 LYS A 23 24.539 13.372 17.688 1.00 0.00 H new ATOM 0 HG3 LYS A 23 26.160 14.018 17.853 1.00 0.00 H new ATOM 0 HD2 LYS A 23 26.914 11.774 18.788 1.00 0.00 H new ATOM 0 HD3 LYS A 23 25.304 11.144 18.498 1.00 0.00 H new ATOM 0 HE2 LYS A 23 25.539 11.572 16.070 1.00 0.00 H new ATOM 0 HE3 LYS A 23 27.111 12.302 16.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 27.312 10.040 15.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 27.940 10.171 17.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 26.417 9.464 16.875 1.00 0.00 H new ATOM 279 N CYS A 24 23.004 16.444 19.115 1.00 0.00 N ATOM 280 CA CYS A 24 21.605 16.820 18.891 1.00 0.00 C ATOM 281 C CYS A 24 20.903 15.834 17.948 1.00 0.00 C ATOM 282 O CYS A 24 21.494 15.393 16.963 1.00 0.00 O ATOM 283 CB CYS A 24 21.546 18.254 18.340 1.00 0.00 C ATOM 284 SG CYS A 24 20.952 19.469 19.545 1.00 0.00 S ATOM 0 H CYS A 24 23.677 17.015 18.603 1.00 0.00 H new ATOM 0 HA CYS A 24 21.073 16.781 19.842 1.00 0.00 H new ATOM 0 HB2 CYS A 24 22.540 18.546 18.002 1.00 0.00 H new ATOM 0 HB3 CYS A 24 20.894 18.272 17.466 1.00 0.00 H new ATOM 289 N LYS A 25 19.621 15.550 18.202 1.00 0.00 N ATOM 290 CA LYS A 25 18.831 14.612 17.387 1.00 0.00 C ATOM 291 C LYS A 25 17.356 14.994 17.414 1.00 0.00 C ATOM 292 O LYS A 25 16.801 15.132 18.488 1.00 0.00 O ATOM 293 CB LYS A 25 19.075 13.189 17.929 1.00 0.00 C ATOM 294 CG LYS A 25 18.446 12.059 17.097 1.00 0.00 C ATOM 295 CD LYS A 25 18.874 10.671 17.612 1.00 0.00 C ATOM 296 CE LYS A 25 18.278 10.335 18.988 1.00 0.00 C ATOM 297 NZ LYS A 25 18.893 9.119 19.576 1.00 0.00 N ATOM 0 H LYS A 25 19.100 15.961 18.976 1.00 0.00 H new ATOM 0 HA LYS A 25 19.140 14.652 16.343 1.00 0.00 H new ATOM 0 HB2 LYS A 25 20.150 13.019 17.990 1.00 0.00 H new ATOM 0 HB3 LYS A 25 18.685 13.132 18.945 1.00 0.00 H new ATOM 0 HG2 LYS A 25 17.360 12.142 17.132 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.741 12.167 16.053 1.00 0.00 H new ATOM 0 HD2 LYS A 25 18.567 9.911 16.893 1.00 0.00 H new ATOM 0 HD3 LYS A 25 19.962 10.631 17.673 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.425 11.178 19.663 1.00 0.00 H new ATOM 0 HE3 LYS A 25 17.202 10.187 18.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 18.464 8.927 20.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 18.731 8.308 18.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 19.916 9.269 19.692 1.00 0.00 H new ATOM 311 N CYS A 26 16.746 15.232 16.255 1.00 0.00 N ATOM 312 CA CYS A 26 15.324 15.585 16.179 1.00 0.00 C ATOM 313 C CYS A 26 14.445 14.379 16.529 1.00 0.00 C ATOM 314 O CYS A 26 14.710 13.283 16.029 1.00 0.00 O ATOM 315 CB CYS A 26 14.950 16.127 14.785 1.00 0.00 C ATOM 316 SG CYS A 26 13.149 16.245 14.498 1.00 0.00 S ATOM 0 H CYS A 26 17.214 15.187 15.350 1.00 0.00 H new ATOM 0 HA CYS A 26 15.145 16.375 16.908 1.00 0.00 H new ATOM 0 HB2 CYS A 26 15.394 17.114 14.658 1.00 0.00 H new ATOM 0 HB3 CYS A 26 15.388 15.480 14.025 1.00 0.00 H new ATOM 321 N MET A 27 13.360 14.650 17.266 1.00 0.00 N ATOM 322 CA MET A 27 12.385 13.655 17.734 1.00 0.00 C ATOM 323 C MET A 27 13.073 12.518 18.506 1.00 0.00 C ATOM 324 O MET A 27 13.438 12.761 19.676 1.00 0.00 O ATOM 325 CB MET A 27 11.475 13.220 16.560 1.00 0.00 C ATOM 326 CG MET A 27 10.023 12.899 16.949 1.00 0.00 C ATOM 327 SD MET A 27 9.730 11.425 17.967 1.00 0.00 S ATOM 328 CE MET A 27 7.938 11.264 17.743 1.00 0.00 C ATOM 0 H MET A 27 13.129 15.598 17.563 1.00 0.00 H new ATOM 0 HA MET A 27 11.714 14.096 18.471 1.00 0.00 H new ATOM 0 HB2 MET A 27 11.468 14.013 15.812 1.00 0.00 H new ATOM 0 HB3 MET A 27 11.912 12.340 16.088 1.00 0.00 H new ATOM 0 HG2 MET A 27 9.620 13.760 17.482 1.00 0.00 H new ATOM 0 HG3 MET A 27 9.445 12.793 16.031 1.00 0.00 H new ATOM 0 HE1 MET A 27 7.577 10.401 18.303 1.00 0.00 H new ATOM 0 HE2 MET A 27 7.444 12.165 18.106 1.00 0.00 H new ATOM 0 HE3 MET A 27 7.714 11.129 16.685 1.00 0.00 H new