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 HD1:sc= 0.231 K(o=0.5,f=-1.1) USER MOD Set 1.2: A 18 THR OG1 : rot -46:sc= 0.269 USER MOD Single : A 1 ALA N :NH3+ -169:sc= 0.53 (180deg=0.277) USER MOD Single : A 4 THR OG1 : rot 65:sc= 1.27 USER MOD Single : A 9 THR OG1 : rot 70:sc= 0.742 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0174) 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 27.973 18.023 21.503 1.00 0.00 N ATOM 2 CA ALA A 1 28.062 18.526 20.124 1.00 0.00 C ATOM 3 C ALA A 1 26.977 19.542 19.788 1.00 0.00 C ATOM 4 O ALA A 1 26.656 19.722 18.623 1.00 0.00 O ATOM 5 CB ALA A 1 28.148 17.367 19.120 1.00 0.00 C ATOM 0 H1 ALA A 1 28.833 17.486 21.733 1.00 0.00 H new ATOM 0 H2 ALA A 1 27.880 18.824 22.159 1.00 0.00 H new ATOM 0 H3 ALA A 1 27.143 17.403 21.593 1.00 0.00 H new ATOM 0 HA ALA A 1 28.994 19.085 20.041 1.00 0.00 H new ATOM 0 HB1 ALA A 1 28.213 17.766 18.108 1.00 0.00 H new ATOM 0 HB2 ALA A 1 29.034 16.768 19.331 1.00 0.00 H new ATOM 0 HB3 ALA A 1 27.259 16.743 19.207 1.00 0.00 H new ATOM 13 N CYS A 2 26.344 20.118 20.811 1.00 0.00 N ATOM 14 CA CYS A 2 25.213 21.031 20.696 1.00 0.00 C ATOM 15 C CYS A 2 25.475 22.156 21.714 1.00 0.00 C ATOM 16 O CYS A 2 25.421 21.927 22.926 1.00 0.00 O ATOM 17 CB CYS A 2 23.973 20.197 21.055 1.00 0.00 C ATOM 18 SG CYS A 2 24.252 18.977 22.371 1.00 0.00 S ATOM 0 H CYS A 2 26.618 19.953 21.779 1.00 0.00 H new ATOM 0 HA CYS A 2 25.072 21.475 19.710 1.00 0.00 H new ATOM 0 HB2 CYS A 2 23.173 20.870 21.363 1.00 0.00 H new ATOM 0 HB3 CYS A 2 23.627 19.678 20.161 1.00 0.00 H new ATOM 23 N VAL A 3 25.865 23.339 21.231 1.00 0.00 N ATOM 24 CA VAL A 3 26.157 24.471 22.124 1.00 0.00 C ATOM 25 C VAL A 3 24.859 25.079 22.647 1.00 0.00 C ATOM 26 O VAL A 3 24.828 25.483 23.811 1.00 0.00 O ATOM 27 CB VAL A 3 27.095 25.545 21.514 1.00 0.00 C ATOM 28 CG1 VAL A 3 27.523 26.574 22.573 1.00 0.00 C ATOM 29 CG2 VAL A 3 28.397 24.903 21.001 1.00 0.00 C ATOM 0 H VAL A 3 25.986 23.540 20.238 1.00 0.00 H new ATOM 0 HA VAL A 3 26.723 24.062 22.961 1.00 0.00 H new ATOM 0 HB VAL A 3 26.536 26.019 20.707 1.00 0.00 H new ATOM 0 HG11 VAL A 3 28.180 27.314 22.116 1.00 0.00 H new ATOM 0 HG12 VAL A 3 26.640 27.071 22.975 1.00 0.00 H new ATOM 0 HG13 VAL A 3 28.053 26.067 23.380 1.00 0.00 H new ATOM 0 HG21 VAL A 3 29.040 25.674 20.577 1.00 0.00 H new ATOM 0 HG22 VAL A 3 28.912 24.415 21.828 1.00 0.00 H new ATOM 0 HG23 VAL A 3 28.161 24.165 20.234 1.00 0.00 H new ATOM 33 N THR A 4 23.778 25.020 21.863 1.00 0.00 N ATOM 34 CA THR A 4 22.497 25.664 22.182 1.00 0.00 C ATOM 35 C THR A 4 21.349 25.067 21.366 1.00 0.00 C ATOM 36 O THR A 4 21.561 24.205 20.518 1.00 0.00 O ATOM 37 CB THR A 4 22.567 27.189 21.860 1.00 0.00 C ATOM 38 OG1 THR A 4 23.815 27.656 21.384 1.00 0.00 O ATOM 39 CG2 THR A 4 22.247 28.014 23.106 1.00 0.00 C ATOM 0 H THR A 4 23.767 24.517 20.976 1.00 0.00 H new ATOM 0 HA THR A 4 22.312 25.499 23.243 1.00 0.00 H new ATOM 0 HB THR A 4 21.836 27.314 21.062 1.00 0.00 H new ATOM 0 HG1 THR A 4 24.011 27.241 20.518 1.00 0.00 H new ATOM 0 HG21 THR A 4 22.300 29.075 22.863 1.00 0.00 H new ATOM 0 HG22 THR A 4 21.243 27.772 23.455 1.00 0.00 H new ATOM 0 HG23 THR A 4 22.969 27.784 23.890 1.00 0.00 H new ATOM 44 N HIS A 5 20.129 25.579 21.557 1.00 0.00 N ATOM 45 CA HIS A 5 18.955 25.184 20.767 1.00 0.00 C ATOM 46 C HIS A 5 19.125 25.535 19.287 1.00 0.00 C ATOM 47 O HIS A 5 18.806 24.727 18.411 1.00 0.00 O ATOM 48 CB HIS A 5 17.699 25.880 21.323 1.00 0.00 C ATOM 49 CG HIS A 5 17.480 25.667 22.803 1.00 0.00 C ATOM 50 ND1 HIS A 5 18.150 26.356 23.820 1.00 0.00 N ATOM 51 CD2 HIS A 5 16.680 24.716 23.362 1.00 0.00 C ATOM 52 CE1 HIS A 5 17.734 25.792 24.967 1.00 0.00 C ATOM 53 NE2 HIS A 5 16.847 24.816 24.728 1.00 0.00 N ATOM 0 H HIS A 5 19.926 26.283 22.267 1.00 0.00 H new ATOM 0 HA HIS A 5 18.847 24.102 20.845 1.00 0.00 H new ATOM 0 HB2 HIS A 5 17.773 26.950 21.128 1.00 0.00 H new ATOM 0 HB3 HIS A 5 16.826 25.517 20.781 1.00 0.00 H new ATOM 0 HD2 HIS A 5 16.041 24.021 22.839 1.00 0.00 H new ATOM 0 HE1 HIS A 5 18.070 26.086 25.950 1.00 0.00 H new ATOM 0 HE2 HIS A 5 16.378 24.247 25.432 1.00 0.00 H new ATOM 61 N GLU A 6 19.688 26.714 19.016 1.00 0.00 N ATOM 62 CA GLU A 6 19.913 27.179 17.647 1.00 0.00 C ATOM 63 C GLU A 6 21.032 26.411 16.938 1.00 0.00 C ATOM 64 O GLU A 6 21.052 26.351 15.712 1.00 0.00 O ATOM 65 CB GLU A 6 20.120 28.705 17.642 1.00 0.00 C ATOM 66 CG GLU A 6 18.908 29.479 17.097 1.00 0.00 C ATOM 67 CD GLU A 6 17.561 29.000 17.656 1.00 0.00 C ATOM 68 OE1 GLU A 6 17.155 29.405 18.771 1.00 0.00 O ATOM 69 OE2 GLU A 6 16.875 28.210 16.969 1.00 0.00 O ATOM 0 H GLU A 6 19.999 27.369 19.734 1.00 0.00 H new ATOM 0 HA GLU A 6 19.021 26.964 17.059 1.00 0.00 H new ATOM 0 HB2 GLU A 6 20.330 29.040 18.658 1.00 0.00 H new ATOM 0 HB3 GLU A 6 20.996 28.944 17.040 1.00 0.00 H new ATOM 0 HG2 GLU A 6 19.031 30.537 17.329 1.00 0.00 H new ATOM 0 HG3 GLU A 6 18.891 29.391 16.011 1.00 0.00 H new ATOM 76 N ASP A 7 21.938 25.752 17.671 1.00 0.00 N ATOM 77 CA ASP A 7 22.946 24.879 17.047 1.00 0.00 C ATOM 78 C ASP A 7 22.290 23.779 16.222 1.00 0.00 C ATOM 79 O ASP A 7 22.832 23.319 15.210 1.00 0.00 O ATOM 80 CB ASP A 7 23.842 24.183 18.069 1.00 0.00 C ATOM 81 CG ASP A 7 24.855 25.105 18.717 1.00 0.00 C ATOM 82 OD1 ASP A 7 24.450 26.131 19.317 1.00 0.00 O ATOM 83 OD2 ASP A 7 26.029 24.688 18.736 1.00 0.00 O ATOM 0 H ASP A 7 21.996 25.804 18.688 1.00 0.00 H new ATOM 0 HA ASP A 7 23.545 25.542 16.422 1.00 0.00 H new ATOM 0 HB2 ASP A 7 23.218 23.741 18.845 1.00 0.00 H new ATOM 0 HB3 ASP A 7 24.370 23.365 17.579 1.00 0.00 H new ATOM 88 N CYS A 8 21.070 23.418 16.603 1.00 0.00 N ATOM 89 CA CYS A 8 20.330 22.353 15.983 1.00 0.00 C ATOM 90 C CYS A 8 19.122 22.923 15.235 1.00 0.00 C ATOM 91 O CYS A 8 18.061 22.301 15.239 1.00 0.00 O ATOM 92 CB CYS A 8 20.097 21.304 17.075 1.00 0.00 C ATOM 93 SG CYS A 8 21.651 20.731 17.834 1.00 0.00 S ATOM 0 H CYS A 8 20.569 23.873 17.366 1.00 0.00 H new ATOM 0 HA CYS A 8 20.851 21.829 15.182 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.453 21.725 17.847 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.569 20.451 16.649 1.00 0.00 H new ATOM 98 N THR A 9 19.251 24.107 14.610 1.00 0.00 N ATOM 99 CA THR A 9 18.168 24.723 13.821 1.00 0.00 C ATOM 100 C THR A 9 17.602 23.766 12.774 1.00 0.00 C ATOM 101 O THR A 9 16.400 23.777 12.514 1.00 0.00 O ATOM 102 CB THR A 9 18.577 26.066 13.185 1.00 0.00 C ATOM 103 OG1 THR A 9 18.710 27.069 14.160 1.00 0.00 O ATOM 104 CG2 THR A 9 17.576 26.641 12.181 1.00 0.00 C ATOM 0 H THR A 9 20.106 24.663 14.637 1.00 0.00 H new ATOM 0 HA THR A 9 17.372 24.942 14.533 1.00 0.00 H new ATOM 0 HB THR A 9 19.509 25.819 12.676 1.00 0.00 H new ATOM 0 HG1 THR A 9 19.500 26.887 14.711 1.00 0.00 H new ATOM 0 HG21 THR A 9 17.954 27.586 11.790 1.00 0.00 H new ATOM 0 HG22 THR A 9 17.439 25.937 11.360 1.00 0.00 H new ATOM 0 HG23 THR A 9 16.620 26.810 12.677 1.00 0.00 H new ATOM 109 N LEU A 10 18.439 22.915 12.175 1.00 0.00 N ATOM 110 CA LEU A 10 17.965 21.912 11.220 1.00 0.00 C ATOM 111 C LEU A 10 17.059 20.863 11.879 1.00 0.00 C ATOM 112 O LEU A 10 16.138 20.359 11.236 1.00 0.00 O ATOM 113 CB LEU A 10 19.199 21.304 10.523 1.00 0.00 C ATOM 114 CG LEU A 10 18.874 20.331 9.369 1.00 0.00 C ATOM 115 CD1 LEU A 10 19.965 20.407 8.300 1.00 0.00 C ATOM 116 CD2 LEU A 10 18.808 18.870 9.826 1.00 0.00 C ATOM 0 H LEU A 10 19.446 22.901 12.335 1.00 0.00 H new ATOM 0 HA LEU A 10 17.329 22.380 10.469 1.00 0.00 H new ATOM 0 HB2 LEU A 10 19.816 22.114 10.134 1.00 0.00 H new ATOM 0 HB3 LEU A 10 19.797 20.777 11.267 1.00 0.00 H new ATOM 0 HG LEU A 10 17.900 20.634 8.986 1.00 0.00 H new ATOM 0 HD11 LEU A 10 19.729 19.718 7.489 1.00 0.00 H new ATOM 0 HD12 LEU A 10 20.020 21.423 7.908 1.00 0.00 H new ATOM 0 HD13 LEU A 10 20.925 20.135 8.739 1.00 0.00 H new ATOM 0 HD21 LEU A 10 18.576 18.232 8.973 1.00 0.00 H new ATOM 0 HD22 LEU A 10 19.769 18.577 10.248 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.031 18.760 10.583 1.00 0.00 H new ATOM 122 N LEU A 11 17.347 20.495 13.127 1.00 0.00 N ATOM 123 CA LEU A 11 16.589 19.478 13.831 1.00 0.00 C ATOM 124 C LEU A 11 15.273 20.063 14.364 1.00 0.00 C ATOM 125 O LEU A 11 15.270 21.023 15.138 1.00 0.00 O ATOM 126 CB LEU A 11 17.470 18.830 14.913 1.00 0.00 C ATOM 127 CG LEU A 11 18.616 17.887 14.485 1.00 0.00 C ATOM 128 CD1 LEU A 11 18.192 16.842 13.453 1.00 0.00 C ATOM 129 CD2 LEU A 11 19.837 18.624 13.933 1.00 0.00 C ATOM 0 H LEU A 11 18.111 20.896 13.671 1.00 0.00 H new ATOM 0 HA LEU A 11 16.301 18.679 13.148 1.00 0.00 H new ATOM 0 HB2 LEU A 11 17.910 19.634 15.503 1.00 0.00 H new ATOM 0 HB3 LEU A 11 16.814 18.268 15.578 1.00 0.00 H new ATOM 0 HG LEU A 11 18.887 17.386 15.415 1.00 0.00 H new ATOM 0 HD11 LEU A 11 19.046 16.215 13.198 1.00 0.00 H new ATOM 0 HD12 LEU A 11 17.397 16.222 13.868 1.00 0.00 H new ATOM 0 HD13 LEU A 11 17.830 17.343 12.555 1.00 0.00 H new ATOM 0 HD21 LEU A 11 20.602 17.901 13.652 1.00 0.00 H new ATOM 0 HD22 LEU A 11 19.547 19.204 13.057 1.00 0.00 H new ATOM 0 HD23 LEU A 11 20.233 19.294 14.696 1.00 0.00 H new ATOM 135 N CYS A 12 14.184 19.360 14.051 1.00 0.00 N ATOM 136 CA CYS A 12 12.808 19.782 14.288 1.00 0.00 C ATOM 137 C CYS A 12 12.566 20.336 15.699 1.00 0.00 C ATOM 138 O CYS A 12 12.055 21.446 15.836 1.00 0.00 O ATOM 139 CB CYS A 12 11.868 18.608 13.959 1.00 0.00 C ATOM 140 SG CYS A 12 12.426 17.470 12.651 1.00 0.00 S ATOM 0 H CYS A 12 14.242 18.443 13.607 1.00 0.00 H new ATOM 0 HA CYS A 12 12.595 20.623 13.627 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.710 18.031 14.870 1.00 0.00 H new ATOM 0 HB3 CYS A 12 10.900 19.016 13.668 1.00 0.00 H new ATOM 145 N TYR A 13 12.920 19.548 16.714 1.00 0.00 N ATOM 146 CA TYR A 13 12.751 19.881 18.131 1.00 0.00 C ATOM 147 C TYR A 13 13.842 19.243 18.994 1.00 0.00 C ATOM 148 O TYR A 13 13.751 19.311 20.218 1.00 0.00 O ATOM 149 CB TYR A 13 11.348 19.404 18.580 1.00 0.00 C ATOM 150 CG TYR A 13 10.313 20.500 18.737 1.00 0.00 C ATOM 151 CD1 TYR A 13 10.277 21.251 19.927 1.00 0.00 C ATOM 152 CD2 TYR A 13 9.355 20.735 17.733 1.00 0.00 C ATOM 153 CE1 TYR A 13 9.284 22.233 20.120 1.00 0.00 C ATOM 154 CE2 TYR A 13 8.356 21.708 17.927 1.00 0.00 C ATOM 155 CZ TYR A 13 8.316 22.461 19.119 1.00 0.00 C ATOM 156 OH TYR A 13 7.339 23.387 19.300 1.00 0.00 O ATOM 0 H TYR A 13 13.345 18.632 16.570 1.00 0.00 H new ATOM 0 HA TYR A 13 12.839 20.960 18.259 1.00 0.00 H new ATOM 0 HB2 TYR A 13 10.979 18.679 17.854 1.00 0.00 H new ATOM 0 HB3 TYR A 13 11.447 18.881 19.531 1.00 0.00 H new ATOM 0 HD1 TYR A 13 11.014 21.074 20.696 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.386 20.169 16.814 1.00 0.00 H new ATOM 0 HE1 TYR A 13 9.264 22.810 21.033 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.616 21.879 17.159 1.00 0.00 H new ATOM 0 HH TYR A 13 6.761 23.412 18.509 1.00 0.00 H new ATOM 166 N ASP A 14 14.848 18.630 18.355 1.00 0.00 N ATOM 167 CA ASP A 14 15.938 17.965 19.062 1.00 0.00 C ATOM 168 C ASP A 14 15.406 16.905 20.037 1.00 0.00 C ATOM 169 O ASP A 14 14.286 16.406 19.895 1.00 0.00 O ATOM 170 CB ASP A 14 16.816 19.038 19.759 1.00 0.00 C ATOM 171 CG ASP A 14 16.992 20.257 18.858 1.00 0.00 C ATOM 172 OD1 ASP A 14 17.462 20.092 17.726 1.00 0.00 O ATOM 173 OD2 ASP A 14 16.464 21.368 19.124 1.00 0.00 O ATOM 0 H ASP A 14 14.924 18.584 17.339 1.00 0.00 H new ATOM 0 HA ASP A 14 16.563 17.424 18.351 1.00 0.00 H new ATOM 0 HB2 ASP A 14 16.354 19.338 20.700 1.00 0.00 H new ATOM 0 HB3 ASP A 14 17.791 18.616 20.003 1.00 0.00 H new ATOM 178 N THR A 15 16.243 16.491 20.979 1.00 0.00 N ATOM 179 CA THR A 15 15.823 15.597 22.053 1.00 0.00 C ATOM 180 C THR A 15 16.331 16.130 23.384 1.00 0.00 C ATOM 181 O THR A 15 17.390 16.748 23.438 1.00 0.00 O ATOM 182 CB THR A 15 16.212 14.141 21.754 1.00 0.00 C ATOM 183 OG1 THR A 15 15.820 13.311 22.823 1.00 0.00 O ATOM 184 CG2 THR A 15 17.707 13.947 21.507 1.00 0.00 C ATOM 0 H THR A 15 17.225 16.762 21.022 1.00 0.00 H new ATOM 0 HA THR A 15 14.735 15.578 22.122 1.00 0.00 H new ATOM 0 HB THR A 15 15.692 13.872 20.834 1.00 0.00 H new ATOM 0 HG1 THR A 15 16.069 12.384 22.626 1.00 0.00 H new ATOM 0 HG21 THR A 15 17.909 12.895 21.302 1.00 0.00 H new ATOM 0 HG22 THR A 15 18.016 14.549 20.652 1.00 0.00 H new ATOM 0 HG23 THR A 15 18.265 14.258 22.390 1.00 0.00 H new ATOM 189 N ILE A 16 15.563 15.876 24.446 1.00 0.00 N ATOM 190 CA ILE A 16 15.784 16.368 25.812 1.00 0.00 C ATOM 191 C ILE A 16 16.118 17.868 25.855 1.00 0.00 C ATOM 192 O ILE A 16 17.249 18.295 26.073 1.00 0.00 O ATOM 193 CB ILE A 16 16.756 15.473 26.622 1.00 0.00 C ATOM 194 CG1 ILE A 16 16.420 13.963 26.525 1.00 0.00 C ATOM 195 CG2 ILE A 16 16.781 15.879 28.110 1.00 0.00 C ATOM 196 CD1 ILE A 16 14.988 13.559 26.911 1.00 0.00 C ATOM 0 H ILE A 16 14.729 15.293 24.375 1.00 0.00 H new ATOM 0 HA ILE A 16 14.831 16.281 26.333 1.00 0.00 H new ATOM 0 HB ILE A 16 17.736 15.631 26.173 1.00 0.00 H new ATOM 0 HG12 ILE A 16 16.604 13.636 25.501 1.00 0.00 H new ATOM 0 HG13 ILE A 16 17.114 13.416 27.163 1.00 0.00 H new ATOM 0 HG21 ILE A 16 17.472 15.233 28.652 1.00 0.00 H new ATOM 0 HG22 ILE A 16 17.108 16.915 28.199 1.00 0.00 H new ATOM 0 HG23 ILE A 16 15.781 15.776 28.532 1.00 0.00 H new ATOM 0 HD11 ILE A 16 14.873 12.480 26.803 1.00 0.00 H new ATOM 0 HD12 ILE A 16 14.796 13.843 27.946 1.00 0.00 H new ATOM 0 HD13 ILE A 16 14.278 14.067 26.258 1.00 0.00 H new ATOM 200 N GLY A 17 15.070 18.683 25.742 1.00 0.00 N ATOM 201 CA GLY A 17 15.183 20.135 25.806 1.00 0.00 C ATOM 202 C GLY A 17 16.043 20.705 24.684 1.00 0.00 C ATOM 203 O GLY A 17 15.508 21.030 23.625 1.00 0.00 O ATOM 0 H GLY A 17 14.116 18.351 25.603 1.00 0.00 H new ATOM 0 HA2 GLY A 17 14.187 20.576 25.756 1.00 0.00 H new ATOM 0 HA3 GLY A 17 15.610 20.421 26.767 1.00 0.00 H new ATOM 207 N THR A 18 17.332 20.906 24.957 1.00 0.00 N ATOM 208 CA THR A 18 18.307 21.407 23.983 1.00 0.00 C ATOM 209 C THR A 18 18.938 20.253 23.227 1.00 0.00 C ATOM 210 O THR A 18 19.076 20.305 22.009 1.00 0.00 O ATOM 211 CB THR A 18 19.479 22.142 24.669 1.00 0.00 C ATOM 212 OG1 THR A 18 19.093 22.879 25.810 1.00 0.00 O ATOM 213 CG2 THR A 18 20.185 23.085 23.708 1.00 0.00 C ATOM 0 H THR A 18 17.737 20.723 25.875 1.00 0.00 H new ATOM 0 HA THR A 18 17.758 22.081 23.326 1.00 0.00 H new ATOM 0 HB THR A 18 20.155 21.349 24.988 1.00 0.00 H new ATOM 0 HG1 THR A 18 18.287 23.399 25.607 1.00 0.00 H new ATOM 0 HG21 THR A 18 21.004 23.585 24.225 1.00 0.00 H new ATOM 0 HG22 THR A 18 20.580 22.517 22.866 1.00 0.00 H new ATOM 0 HG23 THR A 18 19.478 23.830 23.343 1.00 0.00 H new ATOM 218 N CYS A 19 19.374 19.237 23.971 1.00 0.00 N ATOM 219 CA CYS A 19 20.176 18.146 23.460 1.00 0.00 C ATOM 220 C CYS A 19 20.335 17.038 24.505 1.00 0.00 C ATOM 221 O CYS A 19 20.130 17.269 25.696 1.00 0.00 O ATOM 222 CB CYS A 19 21.531 18.771 23.183 1.00 0.00 C ATOM 223 SG CYS A 19 22.674 17.745 22.289 1.00 0.00 S ATOM 0 H CYS A 19 19.170 19.156 24.967 1.00 0.00 H new ATOM 0 HA CYS A 19 19.720 17.690 22.581 1.00 0.00 H new ATOM 0 HB2 CYS A 19 21.379 19.692 22.621 1.00 0.00 H new ATOM 0 HB3 CYS A 19 21.985 19.049 24.134 1.00 0.00 H new ATOM 228 N VAL A 20 20.816 15.863 24.094 1.00 0.00 N ATOM 229 CA VAL A 20 21.062 14.743 25.013 1.00 0.00 C ATOM 230 C VAL A 20 22.386 14.077 24.701 1.00 0.00 C ATOM 231 O VAL A 20 22.715 13.885 23.537 1.00 0.00 O ATOM 232 CB VAL A 20 19.892 13.732 24.971 1.00 0.00 C ATOM 233 CG1 VAL A 20 19.953 12.707 23.830 1.00 0.00 C ATOM 234 CG2 VAL A 20 19.794 12.956 26.288 1.00 0.00 C ATOM 0 H VAL A 20 21.046 15.659 23.121 1.00 0.00 H new ATOM 0 HA VAL A 20 21.121 15.135 26.028 1.00 0.00 H new ATOM 0 HB VAL A 20 19.015 14.356 24.799 1.00 0.00 H new ATOM 0 HG11 VAL A 20 19.089 12.045 23.889 1.00 0.00 H new ATOM 0 HG12 VAL A 20 19.947 13.228 22.872 1.00 0.00 H new ATOM 0 HG13 VAL A 20 20.867 12.119 23.917 1.00 0.00 H new ATOM 0 HG21 VAL A 20 18.964 12.251 26.234 1.00 0.00 H new ATOM 0 HG22 VAL A 20 20.722 12.411 26.459 1.00 0.00 H new ATOM 0 HG23 VAL A 20 19.626 13.653 27.109 1.00 0.00 H new ATOM 238 N ASP A 21 23.149 13.729 25.736 1.00 0.00 N ATOM 239 CA ASP A 21 24.465 13.088 25.623 1.00 0.00 C ATOM 240 C ASP A 21 25.354 13.748 24.551 1.00 0.00 C ATOM 241 O ASP A 21 26.156 13.108 23.869 1.00 0.00 O ATOM 242 CB ASP A 21 24.297 11.559 25.558 1.00 0.00 C ATOM 243 CG ASP A 21 23.850 10.980 26.912 1.00 0.00 C ATOM 244 OD1 ASP A 21 22.784 11.371 27.440 1.00 0.00 O ATOM 245 OD2 ASP A 21 24.590 10.131 27.463 1.00 0.00 O ATOM 0 H ASP A 21 22.865 13.888 26.703 1.00 0.00 H new ATOM 0 HA ASP A 21 25.050 13.263 26.526 1.00 0.00 H new ATOM 0 HB2 ASP A 21 23.563 11.305 24.793 1.00 0.00 H new ATOM 0 HB3 ASP A 21 25.240 11.101 25.259 1.00 0.00 H new ATOM 250 N GLY A 22 25.219 15.073 24.428 1.00 0.00 N ATOM 251 CA GLY A 22 25.966 15.870 23.473 1.00 0.00 C ATOM 252 C GLY A 22 25.610 15.574 22.018 1.00 0.00 C ATOM 253 O GLY A 22 26.449 15.815 21.155 1.00 0.00 O ATOM 0 H GLY A 22 24.577 15.621 25.001 1.00 0.00 H new ATOM 0 HA2 GLY A 22 25.786 16.926 23.675 1.00 0.00 H new ATOM 0 HA3 GLY A 22 27.032 15.694 23.621 1.00 0.00 H new ATOM 257 N LYS A 23 24.389 15.135 21.708 1.00 0.00 N ATOM 258 CA LYS A 23 23.960 14.846 20.337 1.00 0.00 C ATOM 259 C LYS A 23 22.504 15.254 20.101 1.00 0.00 C ATOM 260 O LYS A 23 21.598 14.911 20.856 1.00 0.00 O ATOM 261 CB LYS A 23 24.231 13.358 20.015 1.00 0.00 C ATOM 262 CG LYS A 23 24.696 13.176 18.559 1.00 0.00 C ATOM 263 CD LYS A 23 25.163 11.736 18.287 1.00 0.00 C ATOM 264 CE LYS A 23 25.786 11.554 16.891 1.00 0.00 C ATOM 265 NZ LYS A 23 27.088 12.254 16.749 1.00 0.00 N ATOM 0 H LYS A 23 23.664 14.969 22.406 1.00 0.00 H new ATOM 0 HA LYS A 23 24.545 15.449 19.643 1.00 0.00 H new ATOM 0 HB2 LYS A 23 24.991 12.970 20.693 1.00 0.00 H new ATOM 0 HB3 LYS A 23 23.325 12.776 20.185 1.00 0.00 H new ATOM 0 HG2 LYS A 23 23.880 13.428 17.882 1.00 0.00 H new ATOM 0 HG3 LYS A 23 25.511 13.869 18.348 1.00 0.00 H new ATOM 0 HD2 LYS A 23 25.893 11.449 19.044 1.00 0.00 H new ATOM 0 HD3 LYS A 23 24.314 11.060 18.390 1.00 0.00 H new ATOM 0 HE2 LYS A 23 25.927 10.491 16.696 1.00 0.00 H new ATOM 0 HE3 LYS A 23 25.093 11.927 16.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 27.503 12.030 15.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 26.940 13.281 16.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 27.734 11.942 17.502 1.00 0.00 H new ATOM 279 N CYS A 24 22.283 15.995 19.019 1.00 0.00 N ATOM 280 CA CYS A 24 20.951 16.453 18.631 1.00 0.00 C ATOM 281 C CYS A 24 20.291 15.451 17.688 1.00 0.00 C ATOM 282 O CYS A 24 20.931 14.924 16.776 1.00 0.00 O ATOM 283 CB CYS A 24 21.038 17.817 17.941 1.00 0.00 C ATOM 284 SG CYS A 24 21.128 19.215 19.075 1.00 0.00 S ATOM 0 H CYS A 24 23.023 16.296 18.385 1.00 0.00 H new ATOM 0 HA CYS A 24 20.348 16.542 19.535 1.00 0.00 H new ATOM 0 HB2 CYS A 24 21.917 17.830 17.296 1.00 0.00 H new ATOM 0 HB3 CYS A 24 20.168 17.942 17.297 1.00 0.00 H new ATOM 289 N LYS A 25 18.989 15.224 17.873 1.00 0.00 N ATOM 290 CA LYS A 25 18.215 14.307 17.029 1.00 0.00 C ATOM 291 C LYS A 25 16.754 14.735 16.994 1.00 0.00 C ATOM 292 O LYS A 25 16.160 14.923 18.041 1.00 0.00 O ATOM 293 CB LYS A 25 18.414 12.865 17.559 1.00 0.00 C ATOM 294 CG LYS A 25 18.324 11.791 16.459 1.00 0.00 C ATOM 295 CD LYS A 25 19.012 10.484 16.898 1.00 0.00 C ATOM 296 CE LYS A 25 18.982 9.420 15.789 1.00 0.00 C ATOM 297 NZ LYS A 25 19.978 8.344 16.027 1.00 0.00 N ATOM 0 H LYS A 25 18.441 15.669 18.610 1.00 0.00 H new ATOM 0 HA LYS A 25 18.565 14.336 15.997 1.00 0.00 H new ATOM 0 HB2 LYS A 25 19.387 12.796 18.045 1.00 0.00 H new ATOM 0 HB3 LYS A 25 17.662 12.659 18.320 1.00 0.00 H new ATOM 0 HG2 LYS A 25 17.278 11.593 16.225 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.790 12.162 15.546 1.00 0.00 H new ATOM 0 HD2 LYS A 25 20.046 10.693 17.173 1.00 0.00 H new ATOM 0 HD3 LYS A 25 18.518 10.095 17.788 1.00 0.00 H new ATOM 0 HE2 LYS A 25 17.984 8.985 15.730 1.00 0.00 H new ATOM 0 HE3 LYS A 25 19.181 9.892 14.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.926 7.646 15.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 20.933 8.755 16.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 19.773 7.876 16.933 1.00 0.00 H new ATOM 311 N CYS A 26 16.201 14.930 15.798 1.00 0.00 N ATOM 312 CA CYS A 26 14.794 15.308 15.624 1.00 0.00 C ATOM 313 C CYS A 26 13.874 14.171 16.087 1.00 0.00 C ATOM 314 O CYS A 26 14.199 12.996 15.883 1.00 0.00 O ATOM 315 CB CYS A 26 14.524 15.679 14.150 1.00 0.00 C ATOM 316 SG CYS A 26 12.773 15.725 13.654 1.00 0.00 S ATOM 0 H CYS A 26 16.713 14.831 14.921 1.00 0.00 H new ATOM 0 HA CYS A 26 14.582 16.182 16.240 1.00 0.00 H new ATOM 0 HB2 CYS A 26 14.963 16.657 13.955 1.00 0.00 H new ATOM 0 HB3 CYS A 26 15.044 14.963 13.513 1.00 0.00 H new ATOM 321 N MET A 27 12.745 14.535 16.703 1.00 0.00 N ATOM 322 CA MET A 27 11.705 13.592 17.138 1.00 0.00 C ATOM 323 C MET A 27 11.247 12.677 16.008 1.00 0.00 C ATOM 324 O MET A 27 10.779 13.127 14.950 1.00 0.00 O ATOM 325 CB MET A 27 10.524 14.342 17.787 1.00 0.00 C ATOM 326 CG MET A 27 10.704 14.451 19.307 1.00 0.00 C ATOM 327 SD MET A 27 10.557 12.857 20.164 1.00 0.00 S ATOM 328 CE MET A 27 10.801 13.372 21.881 1.00 0.00 C ATOM 0 H MET A 27 12.523 15.507 16.918 1.00 0.00 H new ATOM 0 HA MET A 27 12.146 12.944 17.895 1.00 0.00 H new ATOM 0 HB2 MET A 27 10.442 15.340 17.355 1.00 0.00 H new ATOM 0 HB3 MET A 27 9.593 13.821 17.565 1.00 0.00 H new ATOM 0 HG2 MET A 27 11.683 14.881 19.520 1.00 0.00 H new ATOM 0 HG3 MET A 27 9.959 15.140 19.706 1.00 0.00 H new ATOM 0 HE1 MET A 27 10.739 12.502 22.534 1.00 0.00 H new ATOM 0 HE2 MET A 27 11.782 13.835 21.986 1.00 0.00 H new ATOM 0 HE3 MET A 27 10.029 14.090 22.159 1.00 0.00 H new