USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=7 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 Set 1.1: A 5 HIS : no HE2:sc= 0.646 K(o=1.6,f=-1.5) USER MOD Set 1.2: A 18 THR OG1 : rot -59:sc= 0.988 USER MOD Single : A 1 ALA N :NH3+ -160:sc= 0.176 (180deg=-0.119) USER MOD Single : A 4 THR OG1 : rot 71:sc= 1.21 USER MOD Single : A 9 THR OG1 : rot 162:sc= 0.733 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 177:sc= 0.544 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 32.191 19.792 22.916 1.00 0.00 N ATOM 2 CA ALA A 1 32.453 20.388 21.592 1.00 0.00 C ATOM 3 C ALA A 1 31.408 21.435 21.201 1.00 0.00 C ATOM 4 O ALA A 1 31.419 21.906 20.070 1.00 0.00 O ATOM 5 CB ALA A 1 32.626 19.328 20.496 1.00 0.00 C ATOM 0 H1 ALA A 1 33.065 19.363 23.283 1.00 0.00 H new ATOM 0 H2 ALA A 1 31.867 20.531 23.572 1.00 0.00 H new ATOM 0 H3 ALA A 1 31.457 19.061 22.828 1.00 0.00 H new ATOM 0 HA ALA A 1 33.405 20.911 21.684 1.00 0.00 H new ATOM 0 HB1 ALA A 1 32.817 19.819 19.542 1.00 0.00 H new ATOM 0 HB2 ALA A 1 33.467 18.681 20.745 1.00 0.00 H new ATOM 0 HB3 ALA A 1 31.718 18.730 20.421 1.00 0.00 H new ATOM 13 N CYS A 2 30.500 21.807 22.106 1.00 0.00 N ATOM 14 CA CYS A 2 29.490 22.828 21.866 1.00 0.00 C ATOM 15 C CYS A 2 29.815 24.024 22.768 1.00 0.00 C ATOM 16 O CYS A 2 29.774 23.880 23.990 1.00 0.00 O ATOM 17 CB CYS A 2 28.102 22.239 22.186 1.00 0.00 C ATOM 18 SG CYS A 2 27.907 20.420 22.181 1.00 0.00 S ATOM 0 H CYS A 2 30.449 21.398 23.039 1.00 0.00 H new ATOM 0 HA CYS A 2 29.484 23.156 20.826 1.00 0.00 H new ATOM 0 HB2 CYS A 2 27.806 22.602 23.170 1.00 0.00 H new ATOM 0 HB3 CYS A 2 27.393 22.651 21.468 1.00 0.00 H new ATOM 23 N VAL A 3 30.195 25.171 22.194 1.00 0.00 N ATOM 24 CA VAL A 3 30.506 26.362 23.010 1.00 0.00 C ATOM 25 C VAL A 3 29.227 26.940 23.622 1.00 0.00 C ATOM 26 O VAL A 3 29.201 27.281 24.808 1.00 0.00 O ATOM 27 CB VAL A 3 31.302 27.441 22.242 1.00 0.00 C ATOM 28 CG1 VAL A 3 31.874 28.499 23.196 1.00 0.00 C ATOM 29 CG2 VAL A 3 32.487 26.839 21.474 1.00 0.00 C ATOM 0 H VAL A 3 30.295 25.305 21.188 1.00 0.00 H new ATOM 0 HA VAL A 3 31.163 26.029 23.814 1.00 0.00 H new ATOM 0 HB VAL A 3 30.594 27.892 21.547 1.00 0.00 H new ATOM 0 HG11 VAL A 3 32.428 29.243 22.624 1.00 0.00 H new ATOM 0 HG12 VAL A 3 31.058 28.986 23.731 1.00 0.00 H new ATOM 0 HG13 VAL A 3 32.542 28.020 23.912 1.00 0.00 H new ATOM 0 HG21 VAL A 3 33.020 27.631 20.948 1.00 0.00 H new ATOM 0 HG22 VAL A 3 33.164 26.350 22.174 1.00 0.00 H new ATOM 0 HG23 VAL A 3 32.120 26.108 20.753 1.00 0.00 H new ATOM 33 N THR A 4 28.135 26.932 22.859 1.00 0.00 N ATOM 34 CA THR A 4 26.859 27.530 23.256 1.00 0.00 C ATOM 35 C THR A 4 25.685 26.894 22.504 1.00 0.00 C ATOM 36 O THR A 4 25.864 26.063 21.617 1.00 0.00 O ATOM 37 CB THR A 4 26.859 29.063 22.976 1.00 0.00 C ATOM 38 OG1 THR A 4 28.059 29.580 22.436 1.00 0.00 O ATOM 39 CG2 THR A 4 26.561 29.864 24.245 1.00 0.00 C ATOM 0 H THR A 4 28.110 26.504 21.934 1.00 0.00 H new ATOM 0 HA THR A 4 26.739 27.348 24.324 1.00 0.00 H new ATOM 0 HB THR A 4 26.077 29.176 22.226 1.00 0.00 H new ATOM 0 HG1 THR A 4 28.159 29.275 21.510 1.00 0.00 H new ATOM 0 HG21 THR A 4 26.569 30.929 24.013 1.00 0.00 H new ATOM 0 HG22 THR A 4 25.581 29.584 24.630 1.00 0.00 H new ATOM 0 HG23 THR A 4 27.321 29.651 24.997 1.00 0.00 H new ATOM 44 N HIS A 5 24.462 27.352 22.793 1.00 0.00 N ATOM 45 CA HIS A 5 23.238 26.921 22.100 1.00 0.00 C ATOM 46 C HIS A 5 23.268 27.248 20.606 1.00 0.00 C ATOM 47 O HIS A 5 22.719 26.492 19.797 1.00 0.00 O ATOM 48 CB HIS A 5 22.015 27.656 22.703 1.00 0.00 C ATOM 49 CG HIS A 5 21.763 27.480 24.178 1.00 0.00 C ATOM 50 ND1 HIS A 5 20.806 28.174 24.924 1.00 0.00 N ATOM 51 CD2 HIS A 5 22.395 26.593 24.990 1.00 0.00 C ATOM 52 CE1 HIS A 5 20.875 27.659 26.165 1.00 0.00 C ATOM 53 NE2 HIS A 5 21.827 26.719 26.231 1.00 0.00 N ATOM 0 H HIS A 5 24.290 28.042 23.524 1.00 0.00 H new ATOM 0 HA HIS A 5 23.170 25.841 22.228 1.00 0.00 H new ATOM 0 HB2 HIS A 5 22.130 28.722 22.505 1.00 0.00 H new ATOM 0 HB3 HIS A 5 21.125 27.327 22.167 1.00 0.00 H new ATOM 0 HD1 HIS A 5 20.186 28.915 24.596 1.00 0.00 H new ATOM 0 HD2 HIS A 5 23.191 25.919 24.711 1.00 0.00 H new ATOM 0 HE1 HIS A 5 20.250 27.961 26.992 1.00 0.00 H new ATOM 61 N GLU A 6 23.854 28.399 20.266 1.00 0.00 N ATOM 62 CA GLU A 6 23.954 28.906 18.898 1.00 0.00 C ATOM 63 C GLU A 6 24.973 28.092 18.089 1.00 0.00 C ATOM 64 O GLU A 6 24.857 27.947 16.869 1.00 0.00 O ATOM 65 CB GLU A 6 24.357 30.398 18.947 1.00 0.00 C ATOM 66 CG GLU A 6 23.945 31.262 17.740 1.00 0.00 C ATOM 67 CD GLU A 6 24.615 30.856 16.423 1.00 0.00 C ATOM 68 OE1 GLU A 6 25.861 30.902 16.294 1.00 0.00 O ATOM 69 OE2 GLU A 6 23.935 30.335 15.512 1.00 0.00 O ATOM 0 H GLU A 6 24.283 29.019 20.953 1.00 0.00 H new ATOM 0 HA GLU A 6 22.989 28.807 18.402 1.00 0.00 H new ATOM 0 HB2 GLU A 6 23.925 30.839 19.845 1.00 0.00 H new ATOM 0 HB3 GLU A 6 25.440 30.455 19.054 1.00 0.00 H new ATOM 0 HG2 GLU A 6 22.863 31.205 17.618 1.00 0.00 H new ATOM 0 HG3 GLU A 6 24.187 32.303 17.953 1.00 0.00 H new ATOM 76 N ASP A 7 25.984 27.521 18.753 1.00 0.00 N ATOM 77 CA ASP A 7 26.992 26.701 18.075 1.00 0.00 C ATOM 78 C ASP A 7 26.369 25.554 17.292 1.00 0.00 C ATOM 79 O ASP A 7 26.914 25.115 16.280 1.00 0.00 O ATOM 80 CB ASP A 7 28.062 26.161 19.019 1.00 0.00 C ATOM 81 CG ASP A 7 28.931 27.320 19.483 1.00 0.00 C ATOM 82 OD1 ASP A 7 28.452 28.122 20.313 1.00 0.00 O ATOM 83 OD2 ASP A 7 30.083 27.388 19.008 1.00 0.00 O ATOM 0 H ASP A 7 26.125 27.612 19.759 1.00 0.00 H new ATOM 0 HA ASP A 7 27.481 27.378 17.375 1.00 0.00 H new ATOM 0 HB2 ASP A 7 27.598 25.670 19.875 1.00 0.00 H new ATOM 0 HB3 ASP A 7 28.670 25.412 18.512 1.00 0.00 H new ATOM 88 N CYS A 8 25.185 25.131 17.720 1.00 0.00 N ATOM 89 CA CYS A 8 24.441 24.049 17.116 1.00 0.00 C ATOM 90 C CYS A 8 23.067 24.527 16.639 1.00 0.00 C ATOM 91 O CYS A 8 22.128 23.737 16.633 1.00 0.00 O ATOM 92 CB CYS A 8 24.351 22.938 18.160 1.00 0.00 C ATOM 93 SG CYS A 8 25.925 22.515 18.935 1.00 0.00 S ATOM 0 H CYS A 8 24.709 25.548 18.520 1.00 0.00 H new ATOM 0 HA CYS A 8 24.940 23.672 16.223 1.00 0.00 H new ATOM 0 HB2 CYS A 8 23.648 23.241 18.936 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.940 22.045 17.688 1.00 0.00 H new ATOM 98 N THR A 9 22.928 25.802 16.245 1.00 0.00 N ATOM 99 CA THR A 9 21.656 26.375 15.744 1.00 0.00 C ATOM 100 C THR A 9 21.025 25.530 14.644 1.00 0.00 C ATOM 101 O THR A 9 19.802 25.492 14.506 1.00 0.00 O ATOM 102 CB THR A 9 21.857 27.803 15.200 1.00 0.00 C ATOM 103 OG1 THR A 9 22.082 28.656 16.280 1.00 0.00 O ATOM 104 CG2 THR A 9 20.677 28.427 14.453 1.00 0.00 C ATOM 0 H THR A 9 23.696 26.473 16.263 1.00 0.00 H new ATOM 0 HA THR A 9 20.986 26.392 16.604 1.00 0.00 H new ATOM 0 HB THR A 9 22.678 27.700 14.491 1.00 0.00 H new ATOM 0 HG1 THR A 9 22.484 29.490 15.960 1.00 0.00 H new ATOM 0 HG21 THR A 9 20.945 29.430 14.122 1.00 0.00 H new ATOM 0 HG22 THR A 9 20.429 27.813 13.587 1.00 0.00 H new ATOM 0 HG23 THR A 9 19.814 28.483 15.117 1.00 0.00 H new ATOM 109 N LEU A 10 21.853 24.866 13.833 1.00 0.00 N ATOM 110 CA LEU A 10 21.375 24.000 12.761 1.00 0.00 C ATOM 111 C LEU A 10 20.526 22.826 13.272 1.00 0.00 C ATOM 112 O LEU A 10 19.712 22.289 12.525 1.00 0.00 O ATOM 113 CB LEU A 10 22.558 23.519 11.891 1.00 0.00 C ATOM 114 CG LEU A 10 23.705 22.805 12.645 1.00 0.00 C ATOM 115 CD1 LEU A 10 24.266 21.651 11.815 1.00 0.00 C ATOM 116 CD2 LEU A 10 24.868 23.753 12.957 1.00 0.00 C ATOM 0 H LEU A 10 22.869 24.916 13.904 1.00 0.00 H new ATOM 0 HA LEU A 10 20.707 24.595 12.138 1.00 0.00 H new ATOM 0 HB2 LEU A 10 22.172 22.841 11.130 1.00 0.00 H new ATOM 0 HB3 LEU A 10 22.974 24.381 11.369 1.00 0.00 H new ATOM 0 HG LEU A 10 23.272 22.439 13.576 1.00 0.00 H new ATOM 0 HD11 LEU A 10 25.071 21.164 12.366 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.475 20.928 11.615 1.00 0.00 H new ATOM 0 HD13 LEU A 10 24.653 22.036 10.871 1.00 0.00 H new ATOM 0 HD21 LEU A 10 25.650 23.208 13.487 1.00 0.00 H new ATOM 0 HD22 LEU A 10 25.271 24.153 12.027 1.00 0.00 H new ATOM 0 HD23 LEU A 10 24.512 24.573 13.580 1.00 0.00 H new ATOM 122 N LEU A 11 20.792 22.348 14.485 1.00 0.00 N ATOM 123 CA LEU A 11 20.037 21.267 15.091 1.00 0.00 C ATOM 124 C LEU A 11 18.735 21.829 15.651 1.00 0.00 C ATOM 125 O LEU A 11 18.754 22.864 16.310 1.00 0.00 O ATOM 126 CB LEU A 11 20.907 20.615 16.178 1.00 0.00 C ATOM 127 CG LEU A 11 22.253 20.083 15.648 1.00 0.00 C ATOM 128 CD1 LEU A 11 22.990 19.382 16.776 1.00 0.00 C ATOM 129 CD2 LEU A 11 22.106 19.080 14.499 1.00 0.00 C ATOM 0 H LEU A 11 21.543 22.706 15.075 1.00 0.00 H new ATOM 0 HA LEU A 11 19.779 20.500 14.361 1.00 0.00 H new ATOM 0 HB2 LEU A 11 21.098 21.344 16.966 1.00 0.00 H new ATOM 0 HB3 LEU A 11 20.353 19.793 16.632 1.00 0.00 H new ATOM 0 HG LEU A 11 22.797 20.949 15.270 1.00 0.00 H new ATOM 0 HD11 LEU A 11 23.943 19.003 16.408 1.00 0.00 H new ATOM 0 HD12 LEU A 11 23.169 20.087 17.587 1.00 0.00 H new ATOM 0 HD13 LEU A 11 22.387 18.552 17.144 1.00 0.00 H new ATOM 0 HD21 LEU A 11 23.093 18.748 14.177 1.00 0.00 H new ATOM 0 HD22 LEU A 11 21.527 18.221 14.838 1.00 0.00 H new ATOM 0 HD23 LEU A 11 21.593 19.556 13.664 1.00 0.00 H new ATOM 135 N CYS A 12 17.650 21.067 15.495 1.00 0.00 N ATOM 136 CA CYS A 12 16.312 21.434 15.950 1.00 0.00 C ATOM 137 C CYS A 12 16.301 22.061 17.352 1.00 0.00 C ATOM 138 O CYS A 12 15.716 23.120 17.550 1.00 0.00 O ATOM 139 CB CYS A 12 15.452 20.162 15.902 1.00 0.00 C ATOM 140 SG CYS A 12 16.052 18.744 16.885 1.00 0.00 S ATOM 0 H CYS A 12 17.681 20.156 15.037 1.00 0.00 H new ATOM 0 HA CYS A 12 15.910 22.206 15.294 1.00 0.00 H new ATOM 0 HB2 CYS A 12 14.448 20.414 16.243 1.00 0.00 H new ATOM 0 HB3 CYS A 12 15.366 19.846 14.862 1.00 0.00 H new ATOM 145 N TYR A 13 16.981 21.408 18.298 1.00 0.00 N ATOM 146 CA TYR A 13 17.111 21.849 19.687 1.00 0.00 C ATOM 147 C TYR A 13 18.392 21.315 20.344 1.00 0.00 C ATOM 148 O TYR A 13 18.531 21.390 21.559 1.00 0.00 O ATOM 149 CB TYR A 13 15.833 21.468 20.477 1.00 0.00 C ATOM 150 CG TYR A 13 14.821 22.599 20.592 1.00 0.00 C ATOM 151 CD1 TYR A 13 15.058 23.648 21.503 1.00 0.00 C ATOM 152 CD2 TYR A 13 13.660 22.620 19.790 1.00 0.00 C ATOM 153 CE1 TYR A 13 14.156 24.727 21.598 1.00 0.00 C ATOM 154 CE2 TYR A 13 12.758 23.699 19.878 1.00 0.00 C ATOM 155 CZ TYR A 13 13.009 24.759 20.777 1.00 0.00 C ATOM 156 OH TYR A 13 12.153 25.816 20.845 1.00 0.00 O ATOM 0 H TYR A 13 17.470 20.532 18.112 1.00 0.00 H new ATOM 0 HA TYR A 13 17.207 22.935 19.701 1.00 0.00 H new ATOM 0 HB2 TYR A 13 15.358 20.616 19.991 1.00 0.00 H new ATOM 0 HB3 TYR A 13 16.119 21.146 21.478 1.00 0.00 H new ATOM 0 HD1 TYR A 13 15.936 23.625 22.132 1.00 0.00 H new ATOM 0 HD2 TYR A 13 13.462 21.807 19.107 1.00 0.00 H new ATOM 0 HE1 TYR A 13 14.343 25.528 22.298 1.00 0.00 H new ATOM 0 HE2 TYR A 13 11.874 23.715 19.258 1.00 0.00 H new ATOM 0 HH TYR A 13 11.416 25.681 20.213 1.00 0.00 H new ATOM 166 N ASP A 14 19.351 20.853 19.529 1.00 0.00 N ATOM 167 CA ASP A 14 20.535 20.114 19.975 1.00 0.00 C ATOM 168 C ASP A 14 20.230 19.089 21.082 1.00 0.00 C ATOM 169 O ASP A 14 19.125 18.538 21.134 1.00 0.00 O ATOM 170 CB ASP A 14 21.754 21.027 20.177 1.00 0.00 C ATOM 171 CG ASP A 14 21.661 21.964 21.375 1.00 0.00 C ATOM 172 OD1 ASP A 14 21.776 21.462 22.510 1.00 0.00 O ATOM 173 OD2 ASP A 14 21.534 23.187 21.113 1.00 0.00 O ATOM 0 H ASP A 14 19.322 20.987 18.518 1.00 0.00 H new ATOM 0 HA ASP A 14 20.853 19.467 19.158 1.00 0.00 H new ATOM 0 HB2 ASP A 14 22.642 20.404 20.289 1.00 0.00 H new ATOM 0 HB3 ASP A 14 21.895 21.625 19.277 1.00 0.00 H new ATOM 178 N THR A 15 21.239 18.702 21.854 1.00 0.00 N ATOM 179 CA THR A 15 21.120 17.629 22.834 1.00 0.00 C ATOM 180 C THR A 15 20.647 18.199 24.171 1.00 0.00 C ATOM 181 O THR A 15 21.409 18.862 24.880 1.00 0.00 O ATOM 182 CB THR A 15 22.446 16.846 23.005 1.00 0.00 C ATOM 183 OG1 THR A 15 23.470 17.228 22.105 1.00 0.00 O ATOM 184 CG2 THR A 15 22.225 15.352 22.774 1.00 0.00 C ATOM 0 H THR A 15 22.166 19.125 21.818 1.00 0.00 H new ATOM 0 HA THR A 15 20.380 16.918 22.465 1.00 0.00 H new ATOM 0 HB THR A 15 22.761 17.076 24.023 1.00 0.00 H new ATOM 0 HG1 THR A 15 24.287 16.725 22.306 1.00 0.00 H new ATOM 0 HG21 THR A 15 23.169 14.821 22.899 1.00 0.00 H new ATOM 0 HG22 THR A 15 21.499 14.976 23.495 1.00 0.00 H new ATOM 0 HG23 THR A 15 21.850 15.192 21.763 1.00 0.00 H new ATOM 189 N ILE A 16 19.419 17.850 24.563 1.00 0.00 N ATOM 190 CA ILE A 16 18.730 18.277 25.792 1.00 0.00 C ATOM 191 C ILE A 16 18.445 19.783 25.868 1.00 0.00 C ATOM 192 O ILE A 16 17.301 20.163 26.112 1.00 0.00 O ATOM 193 CB ILE A 16 19.401 17.703 27.068 1.00 0.00 C ATOM 194 CG1 ILE A 16 19.462 16.155 27.068 1.00 0.00 C ATOM 195 CG2 ILE A 16 18.702 18.200 28.346 1.00 0.00 C ATOM 196 CD1 ILE A 16 18.113 15.420 27.084 1.00 0.00 C ATOM 0 H ILE A 16 18.842 17.225 24.000 1.00 0.00 H new ATOM 0 HA ILE A 16 17.737 17.830 25.741 1.00 0.00 H new ATOM 0 HB ILE A 16 20.426 18.074 27.058 1.00 0.00 H new ATOM 0 HG12 ILE A 16 20.016 15.835 26.185 1.00 0.00 H new ATOM 0 HG13 ILE A 16 20.036 15.835 27.938 1.00 0.00 H new ATOM 0 HG21 ILE A 16 19.198 17.778 29.220 1.00 0.00 H new ATOM 0 HG22 ILE A 16 18.754 19.288 28.389 1.00 0.00 H new ATOM 0 HG23 ILE A 16 17.658 17.887 28.335 1.00 0.00 H new ATOM 0 HD11 ILE A 16 18.285 14.344 27.082 1.00 0.00 H new ATOM 0 HD12 ILE A 16 17.558 15.698 27.980 1.00 0.00 H new ATOM 0 HD13 ILE A 16 17.537 15.697 26.201 1.00 0.00 H new ATOM 200 N GLY A 17 19.454 20.641 25.757 1.00 0.00 N ATOM 201 CA GLY A 17 19.240 22.087 25.700 1.00 0.00 C ATOM 202 C GLY A 17 20.471 22.898 25.315 1.00 0.00 C ATOM 203 O GLY A 17 20.334 24.045 24.895 1.00 0.00 O ATOM 0 H GLY A 17 20.433 20.360 25.704 1.00 0.00 H new ATOM 0 HA2 GLY A 17 18.446 22.295 24.983 1.00 0.00 H new ATOM 0 HA3 GLY A 17 18.888 22.427 26.674 1.00 0.00 H new ATOM 207 N THR A 18 21.660 22.338 25.538 1.00 0.00 N ATOM 208 CA THR A 18 22.935 22.997 25.238 1.00 0.00 C ATOM 209 C THR A 18 23.888 22.063 24.503 1.00 0.00 C ATOM 210 O THR A 18 24.518 22.461 23.523 1.00 0.00 O ATOM 211 CB THR A 18 23.625 23.411 26.564 1.00 0.00 C ATOM 212 OG1 THR A 18 22.792 24.185 27.391 1.00 0.00 O ATOM 213 CG2 THR A 18 24.939 24.182 26.406 1.00 0.00 C ATOM 0 H THR A 18 21.768 21.405 25.936 1.00 0.00 H new ATOM 0 HA THR A 18 22.717 23.861 24.611 1.00 0.00 H new ATOM 0 HB THR A 18 23.845 22.445 27.018 1.00 0.00 H new ATOM 0 HG1 THR A 18 22.516 24.994 26.912 1.00 0.00 H new ATOM 0 HG21 THR A 18 25.340 24.424 27.390 1.00 0.00 H new ATOM 0 HG22 THR A 18 25.658 23.569 25.862 1.00 0.00 H new ATOM 0 HG23 THR A 18 24.756 25.103 25.853 1.00 0.00 H new ATOM 218 N CYS A 19 24.143 20.894 25.101 1.00 0.00 N ATOM 219 CA CYS A 19 25.168 19.942 24.683 1.00 0.00 C ATOM 220 C CYS A 19 25.137 18.740 25.626 1.00 0.00 C ATOM 221 O CYS A 19 24.909 18.924 26.823 1.00 0.00 O ATOM 222 CB CYS A 19 26.549 20.614 24.887 1.00 0.00 C ATOM 223 SG CYS A 19 28.024 19.863 24.136 1.00 0.00 S ATOM 0 H CYS A 19 23.621 20.577 25.918 1.00 0.00 H new ATOM 0 HA CYS A 19 24.999 19.643 23.649 1.00 0.00 H new ATOM 0 HB2 CYS A 19 26.475 21.635 24.513 1.00 0.00 H new ATOM 0 HB3 CYS A 19 26.726 20.680 25.961 1.00 0.00 H new ATOM 228 N VAL A 20 25.431 17.537 25.131 1.00 0.00 N ATOM 229 CA VAL A 20 25.601 16.344 25.981 1.00 0.00 C ATOM 230 C VAL A 20 26.803 15.548 25.508 1.00 0.00 C ATOM 231 O VAL A 20 27.047 15.451 24.314 1.00 0.00 O ATOM 232 CB VAL A 20 24.329 15.464 26.013 1.00 0.00 C ATOM 233 CG1 VAL A 20 24.524 14.125 26.742 1.00 0.00 C ATOM 234 CG2 VAL A 20 23.171 16.173 26.731 1.00 0.00 C ATOM 0 H VAL A 20 25.559 17.356 24.135 1.00 0.00 H new ATOM 0 HA VAL A 20 25.772 16.679 27.004 1.00 0.00 H new ATOM 0 HB VAL A 20 24.106 15.282 24.962 1.00 0.00 H new ATOM 0 HG11 VAL A 20 23.591 13.562 26.724 1.00 0.00 H new ATOM 0 HG12 VAL A 20 25.304 13.550 26.244 1.00 0.00 H new ATOM 0 HG13 VAL A 20 24.815 14.312 27.776 1.00 0.00 H new ATOM 0 HG21 VAL A 20 22.294 15.526 26.734 1.00 0.00 H new ATOM 0 HG22 VAL A 20 23.461 16.396 27.758 1.00 0.00 H new ATOM 0 HG23 VAL A 20 22.934 17.101 26.211 1.00 0.00 H new ATOM 238 N ASP A 21 27.567 14.985 26.443 1.00 0.00 N ATOM 239 CA ASP A 21 28.789 14.214 26.171 1.00 0.00 C ATOM 240 C ASP A 21 29.757 14.915 25.207 1.00 0.00 C ATOM 241 O ASP A 21 30.509 14.301 24.443 1.00 0.00 O ATOM 242 CB ASP A 21 28.457 12.752 25.823 1.00 0.00 C ATOM 243 CG ASP A 21 28.058 11.897 27.038 1.00 0.00 C ATOM 244 OD1 ASP A 21 28.143 12.394 28.186 1.00 0.00 O ATOM 245 OD2 ASP A 21 27.713 10.710 26.808 1.00 0.00 O ATOM 0 H ASP A 21 27.351 15.052 27.438 1.00 0.00 H new ATOM 0 HA ASP A 21 29.365 14.171 27.096 1.00 0.00 H new ATOM 0 HB2 ASP A 21 27.643 12.737 25.098 1.00 0.00 H new ATOM 0 HB3 ASP A 21 29.323 12.298 25.340 1.00 0.00 H new ATOM 250 N GLY A 22 29.804 16.246 25.310 1.00 0.00 N ATOM 251 CA GLY A 22 30.650 17.059 24.459 1.00 0.00 C ATOM 252 C GLY A 22 30.276 16.965 22.984 1.00 0.00 C ATOM 253 O GLY A 22 31.082 17.379 22.157 1.00 0.00 O ATOM 0 H GLY A 22 29.256 16.780 25.985 1.00 0.00 H new ATOM 0 HA2 GLY A 22 30.586 18.099 24.779 1.00 0.00 H new ATOM 0 HA3 GLY A 22 31.688 16.750 24.586 1.00 0.00 H new ATOM 257 N LYS A 23 29.049 16.561 22.647 1.00 0.00 N ATOM 258 CA LYS A 23 28.598 16.363 21.270 1.00 0.00 C ATOM 259 C LYS A 23 27.150 16.824 21.084 1.00 0.00 C ATOM 260 O LYS A 23 26.230 16.437 21.801 1.00 0.00 O ATOM 261 CB LYS A 23 28.833 14.883 20.905 1.00 0.00 C ATOM 262 CG LYS A 23 28.557 14.536 19.428 1.00 0.00 C ATOM 263 CD LYS A 23 29.522 13.476 18.857 1.00 0.00 C ATOM 264 CE LYS A 23 29.591 12.179 19.680 1.00 0.00 C ATOM 265 NZ LYS A 23 30.639 11.259 19.169 1.00 0.00 N ATOM 0 H LYS A 23 28.327 16.359 23.339 1.00 0.00 H new ATOM 0 HA LYS A 23 29.172 16.982 20.580 1.00 0.00 H new ATOM 0 HB2 LYS A 23 29.866 14.624 21.139 1.00 0.00 H new ATOM 0 HB3 LYS A 23 28.198 14.261 21.536 1.00 0.00 H new ATOM 0 HG2 LYS A 23 27.533 14.174 19.333 1.00 0.00 H new ATOM 0 HG3 LYS A 23 28.631 15.444 18.829 1.00 0.00 H new ATOM 0 HD2 LYS A 23 29.215 13.232 17.840 1.00 0.00 H new ATOM 0 HD3 LYS A 23 30.521 13.907 18.794 1.00 0.00 H new ATOM 0 HE2 LYS A 23 29.796 12.420 20.723 1.00 0.00 H new ATOM 0 HE3 LYS A 23 28.623 11.679 19.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 30.656 10.396 19.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 30.430 11.009 18.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 31.566 11.727 19.219 1.00 0.00 H new ATOM 279 N CYS A 24 26.951 17.680 20.093 1.00 0.00 N ATOM 280 CA CYS A 24 25.638 18.217 19.760 1.00 0.00 C ATOM 281 C CYS A 24 24.859 17.243 18.873 1.00 0.00 C ATOM 282 O CYS A 24 25.395 16.769 17.870 1.00 0.00 O ATOM 283 CB CYS A 24 25.831 19.560 19.055 1.00 0.00 C ATOM 284 SG CYS A 24 25.421 20.961 20.105 1.00 0.00 S ATOM 0 H CYS A 24 27.700 18.024 19.493 1.00 0.00 H new ATOM 0 HA CYS A 24 25.057 18.359 20.671 1.00 0.00 H new ATOM 0 HB2 CYS A 24 26.867 19.648 18.727 1.00 0.00 H new ATOM 0 HB3 CYS A 24 25.210 19.588 18.160 1.00 0.00 H new ATOM 289 N LYS A 25 23.592 16.977 19.205 1.00 0.00 N ATOM 290 CA LYS A 25 22.726 16.105 18.399 1.00 0.00 C ATOM 291 C LYS A 25 21.257 16.490 18.545 1.00 0.00 C ATOM 292 O LYS A 25 20.760 16.556 19.657 1.00 0.00 O ATOM 293 CB LYS A 25 22.964 14.621 18.772 1.00 0.00 C ATOM 294 CG LYS A 25 23.490 13.822 17.565 1.00 0.00 C ATOM 295 CD LYS A 25 23.662 12.331 17.893 1.00 0.00 C ATOM 296 CE LYS A 25 24.039 11.516 16.647 1.00 0.00 C ATOM 297 NZ LYS A 25 25.483 11.588 16.314 1.00 0.00 N ATOM 0 H LYS A 25 23.138 17.357 20.035 1.00 0.00 H new ATOM 0 HA LYS A 25 22.987 16.239 17.349 1.00 0.00 H new ATOM 0 HB2 LYS A 25 23.679 14.559 19.592 1.00 0.00 H new ATOM 0 HB3 LYS A 25 22.033 14.178 19.127 1.00 0.00 H new ATOM 0 HG2 LYS A 25 22.800 13.932 16.729 1.00 0.00 H new ATOM 0 HG3 LYS A 25 24.446 14.236 17.245 1.00 0.00 H new ATOM 0 HD2 LYS A 25 24.434 12.212 18.653 1.00 0.00 H new ATOM 0 HD3 LYS A 25 22.736 11.942 18.316 1.00 0.00 H new ATOM 0 HE2 LYS A 25 23.761 10.474 16.805 1.00 0.00 H new ATOM 0 HE3 LYS A 25 23.459 11.875 15.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 25.672 11.018 15.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 25.749 12.577 16.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 26.042 11.219 17.110 1.00 0.00 H new ATOM 311 N CYS A 26 20.579 16.728 17.418 1.00 0.00 N ATOM 312 CA CYS A 26 19.150 17.066 17.391 1.00 0.00 C ATOM 313 C CYS A 26 18.337 15.902 17.957 1.00 0.00 C ATOM 314 O CYS A 26 18.719 14.750 17.726 1.00 0.00 O ATOM 315 CB CYS A 26 18.721 17.391 15.943 1.00 0.00 C ATOM 316 SG CYS A 26 16.936 17.445 15.576 1.00 0.00 S ATOM 0 H CYS A 26 21.007 16.692 16.493 1.00 0.00 H new ATOM 0 HA CYS A 26 18.966 17.945 18.008 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.147 18.358 15.677 1.00 0.00 H new ATOM 0 HB3 CYS A 26 19.176 16.651 15.285 1.00 0.00 H new ATOM 321 N MET A 27 17.260 16.212 18.686 1.00 0.00 N ATOM 322 CA MET A 27 16.352 15.196 19.228 1.00 0.00 C ATOM 323 C MET A 27 15.557 14.486 18.120 1.00 0.00 C ATOM 324 O MET A 27 15.981 13.404 17.642 1.00 0.00 O ATOM 325 CB MET A 27 15.473 15.806 20.334 1.00 0.00 C ATOM 326 CG MET A 27 16.329 16.152 21.563 1.00 0.00 C ATOM 327 SD MET A 27 15.417 16.743 23.017 1.00 0.00 S ATOM 328 CE MET A 27 15.075 18.446 22.503 1.00 0.00 C ATOM 0 H MET A 27 16.994 17.169 18.916 1.00 0.00 H new ATOM 0 HA MET A 27 16.942 14.407 19.695 1.00 0.00 H new ATOM 0 HB2 MET A 27 14.979 16.703 19.962 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.689 15.103 20.614 1.00 0.00 H new ATOM 0 HG2 MET A 27 16.897 15.266 21.848 1.00 0.00 H new ATOM 0 HG3 MET A 27 17.052 16.915 21.276 1.00 0.00 H new ATOM 0 HE1 MET A 27 14.516 18.957 23.287 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.015 18.969 22.327 1.00 0.00 H new ATOM 0 HE3 MET A 27 14.487 18.438 21.585 1.00 0.00 H new TER 338 MET A 27