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+ -167:sc= 0.694 (180deg=-0.104) USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.174 USER MOD Single : A 5 HIS : no HD1:sc= -0.217 K(o=-0.22,f=-1.2) USER MOD Single : A 9 THR OG1 : rot 68:sc= 1.21 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -160:sc= 0 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 28.459 17.925 18.594 1.00 0.00 N ATOM 2 CA ALA A 1 28.258 18.432 17.225 1.00 0.00 C ATOM 3 C ALA A 1 27.185 19.524 17.138 1.00 0.00 C ATOM 4 O ALA A 1 26.776 19.882 16.038 1.00 0.00 O ATOM 5 CB ALA A 1 27.972 17.269 16.262 1.00 0.00 C ATOM 0 H1 ALA A 1 29.332 17.360 18.630 1.00 0.00 H new ATOM 0 H2 ALA A 1 28.537 18.726 19.253 1.00 0.00 H new ATOM 0 H3 ALA A 1 27.650 17.330 18.866 1.00 0.00 H new ATOM 0 HA ALA A 1 29.187 18.914 16.920 1.00 0.00 H new ATOM 0 HB1 ALA A 1 27.826 17.658 15.255 1.00 0.00 H new ATOM 0 HB2 ALA A 1 28.815 16.578 16.265 1.00 0.00 H new ATOM 0 HB3 ALA A 1 27.072 16.744 16.582 1.00 0.00 H new ATOM 13 N CYS A 2 26.681 20.014 18.271 1.00 0.00 N ATOM 14 CA CYS A 2 25.717 21.107 18.343 1.00 0.00 C ATOM 15 C CYS A 2 26.270 22.177 19.291 1.00 0.00 C ATOM 16 O CYS A 2 27.096 21.876 20.156 1.00 0.00 O ATOM 17 CB CYS A 2 24.375 20.596 18.895 1.00 0.00 C ATOM 18 SG CYS A 2 23.950 18.840 18.691 1.00 0.00 S ATOM 0 H CYS A 2 26.941 19.650 19.188 1.00 0.00 H new ATOM 0 HA CYS A 2 25.557 21.518 17.346 1.00 0.00 H new ATOM 0 HB2 CYS A 2 24.352 20.819 19.962 1.00 0.00 H new ATOM 0 HB3 CYS A 2 23.583 21.183 18.430 1.00 0.00 H new ATOM 23 N VAL A 3 25.758 23.402 19.191 1.00 0.00 N ATOM 24 CA VAL A 3 26.182 24.512 20.065 1.00 0.00 C ATOM 25 C VAL A 3 25.018 25.009 20.909 1.00 0.00 C ATOM 26 O VAL A 3 25.153 25.150 22.122 1.00 0.00 O ATOM 27 CB VAL A 3 26.815 25.659 19.248 1.00 0.00 C ATOM 28 CG1 VAL A 3 27.307 26.798 20.148 1.00 0.00 C ATOM 29 CG2 VAL A 3 28.019 25.167 18.429 1.00 0.00 C ATOM 0 H VAL A 3 25.043 23.660 18.510 1.00 0.00 H new ATOM 0 HA VAL A 3 26.949 24.134 20.741 1.00 0.00 H new ATOM 0 HB VAL A 3 26.028 26.022 18.587 1.00 0.00 H new ATOM 0 HG11 VAL A 3 27.745 27.584 19.533 1.00 0.00 H new ATOM 0 HG12 VAL A 3 26.468 27.204 20.712 1.00 0.00 H new ATOM 0 HG13 VAL A 3 28.059 26.417 20.839 1.00 0.00 H new ATOM 0 HG21 VAL A 3 28.441 26.000 17.866 1.00 0.00 H new ATOM 0 HG22 VAL A 3 28.776 24.763 19.101 1.00 0.00 H new ATOM 0 HG23 VAL A 3 27.695 24.389 17.738 1.00 0.00 H new ATOM 33 N THR A 4 23.853 25.235 20.297 1.00 0.00 N ATOM 34 CA THR A 4 22.637 25.623 21.036 1.00 0.00 C ATOM 35 C THR A 4 21.381 25.345 20.225 1.00 0.00 C ATOM 36 O THR A 4 20.585 24.506 20.624 1.00 0.00 O ATOM 37 CB THR A 4 22.614 27.106 21.488 1.00 0.00 C ATOM 38 OG1 THR A 4 23.875 27.584 21.884 1.00 0.00 O ATOM 39 CG2 THR A 4 21.685 27.299 22.685 1.00 0.00 C ATOM 0 H THR A 4 23.720 25.157 19.289 1.00 0.00 H new ATOM 0 HA THR A 4 22.657 25.006 21.934 1.00 0.00 H new ATOM 0 HB THR A 4 22.271 27.659 20.614 1.00 0.00 H new ATOM 0 HG1 THR A 4 23.798 28.522 22.156 1.00 0.00 H new ATOM 0 HG21 THR A 4 21.687 28.348 22.982 1.00 0.00 H new ATOM 0 HG22 THR A 4 20.673 27.001 22.412 1.00 0.00 H new ATOM 0 HG23 THR A 4 22.031 26.686 23.517 1.00 0.00 H new ATOM 44 N HIS A 5 21.220 26.009 19.078 1.00 0.00 N ATOM 45 CA HIS A 5 20.048 25.832 18.210 1.00 0.00 C ATOM 46 C HIS A 5 20.360 26.168 16.753 1.00 0.00 C ATOM 47 O HIS A 5 20.014 25.397 15.863 1.00 0.00 O ATOM 48 CB HIS A 5 18.851 26.652 18.738 1.00 0.00 C ATOM 49 CG HIS A 5 19.131 28.115 19.019 1.00 0.00 C ATOM 50 ND1 HIS A 5 19.338 29.111 18.054 1.00 0.00 N ATOM 51 CD2 HIS A 5 19.248 28.680 20.257 1.00 0.00 C ATOM 52 CE1 HIS A 5 19.624 30.237 18.738 1.00 0.00 C ATOM 53 NE2 HIS A 5 19.558 30.009 20.059 1.00 0.00 N ATOM 0 H HIS A 5 21.897 26.685 18.723 1.00 0.00 H new ATOM 0 HA HIS A 5 19.774 24.777 18.236 1.00 0.00 H new ATOM 0 HB2 HIS A 5 18.042 26.589 18.011 1.00 0.00 H new ATOM 0 HB3 HIS A 5 18.492 26.187 19.656 1.00 0.00 H new ATOM 0 HD2 HIS A 5 19.122 28.182 21.207 1.00 0.00 H new ATOM 0 HE1 HIS A 5 19.871 31.187 18.287 1.00 0.00 H new ATOM 0 HE2 HIS A 5 19.711 30.701 20.792 1.00 0.00 H new ATOM 61 N GLU A 6 21.074 27.271 16.517 1.00 0.00 N ATOM 62 CA GLU A 6 21.474 27.693 15.175 1.00 0.00 C ATOM 63 C GLU A 6 22.301 26.618 14.470 1.00 0.00 C ATOM 64 O GLU A 6 22.160 26.424 13.262 1.00 0.00 O ATOM 65 CB GLU A 6 22.250 29.029 15.240 1.00 0.00 C ATOM 66 CG GLU A 6 21.670 30.113 14.317 1.00 0.00 C ATOM 67 CD GLU A 6 20.248 30.495 14.747 1.00 0.00 C ATOM 68 OE1 GLU A 6 20.051 31.245 15.730 1.00 0.00 O ATOM 69 OE2 GLU A 6 19.260 29.926 14.236 1.00 0.00 O ATOM 0 H GLU A 6 21.392 27.899 17.256 1.00 0.00 H new ATOM 0 HA GLU A 6 20.568 27.844 14.588 1.00 0.00 H new ATOM 0 HB2 GLU A 6 22.245 29.395 16.267 1.00 0.00 H new ATOM 0 HB3 GLU A 6 23.291 28.850 14.970 1.00 0.00 H new ATOM 0 HG2 GLU A 6 22.310 30.995 14.339 1.00 0.00 H new ATOM 0 HG3 GLU A 6 21.659 29.752 13.288 1.00 0.00 H new ATOM 76 N ASP A 7 23.104 25.860 15.215 1.00 0.00 N ATOM 77 CA ASP A 7 23.889 24.766 14.609 1.00 0.00 C ATOM 78 C ASP A 7 23.031 23.547 14.211 1.00 0.00 C ATOM 79 O ASP A 7 23.539 22.556 13.675 1.00 0.00 O ATOM 80 CB ASP A 7 25.104 24.447 15.488 1.00 0.00 C ATOM 81 CG ASP A 7 26.141 25.552 15.296 1.00 0.00 C ATOM 82 OD1 ASP A 7 26.072 26.564 16.026 1.00 0.00 O ATOM 83 OD2 ASP A 7 26.996 25.415 14.391 1.00 0.00 O ATOM 0 H ASP A 7 23.233 25.973 16.221 1.00 0.00 H new ATOM 0 HA ASP A 7 24.279 25.106 13.650 1.00 0.00 H new ATOM 0 HB2 ASP A 7 24.808 24.382 16.535 1.00 0.00 H new ATOM 0 HB3 ASP A 7 25.526 23.480 15.216 1.00 0.00 H new ATOM 88 N CYS A 8 21.727 23.628 14.451 1.00 0.00 N ATOM 89 CA CYS A 8 20.739 22.643 14.093 1.00 0.00 C ATOM 90 C CYS A 8 19.555 23.307 13.381 1.00 0.00 C ATOM 91 O CYS A 8 18.443 22.805 13.480 1.00 0.00 O ATOM 92 CB CYS A 8 20.299 21.931 15.382 1.00 0.00 C ATOM 93 SG CYS A 8 21.612 21.242 16.403 1.00 0.00 S ATOM 0 H CYS A 8 21.318 24.432 14.928 1.00 0.00 H new ATOM 0 HA CYS A 8 21.155 21.913 13.398 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.732 22.638 15.987 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.618 21.124 15.111 1.00 0.00 H new ATOM 98 N THR A 9 19.768 24.420 12.666 1.00 0.00 N ATOM 99 CA THR A 9 18.690 25.135 11.950 1.00 0.00 C ATOM 100 C THR A 9 17.878 24.208 11.027 1.00 0.00 C ATOM 101 O THR A 9 16.703 24.451 10.734 1.00 0.00 O ATOM 102 CB THR A 9 19.257 26.326 11.139 1.00 0.00 C ATOM 103 OG1 THR A 9 19.870 27.241 12.013 1.00 0.00 O ATOM 104 CG2 THR A 9 18.189 27.154 10.414 1.00 0.00 C ATOM 0 H THR A 9 20.686 24.853 12.565 1.00 0.00 H new ATOM 0 HA THR A 9 18.011 25.513 12.714 1.00 0.00 H new ATOM 0 HB THR A 9 19.932 25.872 10.414 1.00 0.00 H new ATOM 0 HG1 THR A 9 20.675 26.836 12.398 1.00 0.00 H new ATOM 0 HG21 THR A 9 18.667 27.968 9.870 1.00 0.00 H new ATOM 0 HG22 THR A 9 17.649 26.517 9.714 1.00 0.00 H new ATOM 0 HG23 THR A 9 17.491 27.566 11.143 1.00 0.00 H new ATOM 109 N LEU A 10 18.503 23.140 10.525 1.00 0.00 N ATOM 110 CA LEU A 10 17.826 22.147 9.692 1.00 0.00 C ATOM 111 C LEU A 10 17.056 21.088 10.501 1.00 0.00 C ATOM 112 O LEU A 10 16.222 20.376 9.935 1.00 0.00 O ATOM 113 CB LEU A 10 18.831 21.513 8.705 1.00 0.00 C ATOM 114 CG LEU A 10 20.113 20.933 9.344 1.00 0.00 C ATOM 115 CD1 LEU A 10 20.380 19.507 8.866 1.00 0.00 C ATOM 116 CD2 LEU A 10 21.340 21.791 9.033 1.00 0.00 C ATOM 0 H LEU A 10 19.491 22.941 10.685 1.00 0.00 H new ATOM 0 HA LEU A 10 17.059 22.671 9.122 1.00 0.00 H new ATOM 0 HB2 LEU A 10 18.325 20.716 8.160 1.00 0.00 H new ATOM 0 HB3 LEU A 10 19.120 22.267 7.973 1.00 0.00 H new ATOM 0 HG LEU A 10 19.942 20.930 10.421 1.00 0.00 H new ATOM 0 HD11 LEU A 10 21.289 19.130 9.335 1.00 0.00 H new ATOM 0 HD12 LEU A 10 19.540 18.869 9.138 1.00 0.00 H new ATOM 0 HD13 LEU A 10 20.502 19.503 7.783 1.00 0.00 H new ATOM 0 HD21 LEU A 10 22.220 21.350 9.500 1.00 0.00 H new ATOM 0 HD22 LEU A 10 21.487 21.838 7.954 1.00 0.00 H new ATOM 0 HD23 LEU A 10 21.189 22.797 9.423 1.00 0.00 H new ATOM 122 N LEU A 11 17.398 20.874 11.774 1.00 0.00 N ATOM 123 CA LEU A 11 16.684 19.923 12.614 1.00 0.00 C ATOM 124 C LEU A 11 15.339 20.512 13.031 1.00 0.00 C ATOM 125 O LEU A 11 15.258 21.612 13.565 1.00 0.00 O ATOM 126 CB LEU A 11 17.517 19.487 13.830 1.00 0.00 C ATOM 127 CG LEU A 11 18.694 18.523 13.565 1.00 0.00 C ATOM 128 CD1 LEU A 11 18.257 17.267 12.820 1.00 0.00 C ATOM 129 CD2 LEU A 11 19.855 19.096 12.762 1.00 0.00 C ATOM 0 H LEU A 11 18.169 21.351 12.242 1.00 0.00 H new ATOM 0 HA LEU A 11 16.503 19.020 12.031 1.00 0.00 H new ATOM 0 HB2 LEU A 11 17.914 20.383 14.307 1.00 0.00 H new ATOM 0 HB3 LEU A 11 16.847 19.014 14.548 1.00 0.00 H new ATOM 0 HG LEU A 11 19.038 18.311 14.577 1.00 0.00 H new ATOM 0 HD11 LEU A 11 19.120 16.621 12.658 1.00 0.00 H new ATOM 0 HD12 LEU A 11 17.511 16.735 13.411 1.00 0.00 H new ATOM 0 HD13 LEU A 11 17.826 17.546 11.858 1.00 0.00 H new ATOM 0 HD21 LEU A 11 20.623 18.332 12.637 1.00 0.00 H new ATOM 0 HD22 LEU A 11 19.498 19.415 11.783 1.00 0.00 H new ATOM 0 HD23 LEU A 11 20.276 19.951 13.291 1.00 0.00 H new ATOM 135 N CYS A 12 14.288 19.708 12.875 1.00 0.00 N ATOM 136 CA CYS A 12 12.918 20.156 13.094 1.00 0.00 C ATOM 137 C CYS A 12 12.679 20.684 14.516 1.00 0.00 C ATOM 138 O CYS A 12 12.239 21.822 14.674 1.00 0.00 O ATOM 139 CB CYS A 12 11.925 19.051 12.698 1.00 0.00 C ATOM 140 SG CYS A 12 12.530 17.767 11.557 1.00 0.00 S ATOM 0 H CYS A 12 14.364 18.730 12.594 1.00 0.00 H new ATOM 0 HA CYS A 12 12.744 21.013 12.443 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.583 18.561 13.609 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.054 19.524 12.244 1.00 0.00 H new ATOM 145 N TYR A 13 12.962 19.860 15.531 1.00 0.00 N ATOM 146 CA TYR A 13 12.851 20.253 16.944 1.00 0.00 C ATOM 147 C TYR A 13 13.837 19.475 17.827 1.00 0.00 C ATOM 148 O TYR A 13 13.662 19.406 19.041 1.00 0.00 O ATOM 149 CB TYR A 13 11.383 20.123 17.425 1.00 0.00 C ATOM 150 CG TYR A 13 10.846 21.287 18.258 1.00 0.00 C ATOM 151 CD1 TYR A 13 11.627 21.908 19.252 1.00 0.00 C ATOM 152 CD2 TYR A 13 9.526 21.748 18.033 1.00 0.00 C ATOM 153 CE1 TYR A 13 11.105 22.983 20.007 1.00 0.00 C ATOM 154 CE2 TYR A 13 8.997 22.803 18.797 1.00 0.00 C ATOM 155 CZ TYR A 13 9.788 23.423 19.791 1.00 0.00 C ATOM 156 OH TYR A 13 9.284 24.424 20.559 1.00 0.00 O ATOM 0 H TYR A 13 13.276 18.899 15.397 1.00 0.00 H new ATOM 0 HA TYR A 13 13.131 21.302 17.036 1.00 0.00 H new ATOM 0 HB2 TYR A 13 10.744 20.003 16.550 1.00 0.00 H new ATOM 0 HB3 TYR A 13 11.294 19.210 18.013 1.00 0.00 H new ATOM 0 HD1 TYR A 13 12.632 21.560 19.439 1.00 0.00 H new ATOM 0 HD2 TYR A 13 8.920 21.285 17.268 1.00 0.00 H new ATOM 0 HE1 TYR A 13 11.720 23.467 20.751 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.986 23.140 18.624 1.00 0.00 H new ATOM 0 HH TYR A 13 8.362 24.614 20.285 1.00 0.00 H new ATOM 166 N ASP A 14 14.865 18.878 17.210 1.00 0.00 N ATOM 167 CA ASP A 14 15.845 18.038 17.898 1.00 0.00 C ATOM 168 C ASP A 14 15.180 16.838 18.611 1.00 0.00 C ATOM 169 O ASP A 14 13.961 16.607 18.561 1.00 0.00 O ATOM 170 CB ASP A 14 16.757 18.929 18.783 1.00 0.00 C ATOM 171 CG ASP A 14 17.669 18.132 19.712 1.00 0.00 C ATOM 172 OD1 ASP A 14 18.454 17.307 19.194 1.00 0.00 O ATOM 173 OD2 ASP A 14 17.452 18.221 20.944 1.00 0.00 O ATOM 0 H ASP A 14 15.038 18.968 16.209 1.00 0.00 H new ATOM 0 HA ASP A 14 16.505 17.558 17.175 1.00 0.00 H new ATOM 0 HB2 ASP A 14 17.369 19.561 18.140 1.00 0.00 H new ATOM 0 HB3 ASP A 14 16.133 19.593 19.381 1.00 0.00 H new ATOM 178 N THR A 15 15.994 15.933 19.143 1.00 0.00 N ATOM 179 CA THR A 15 15.507 14.811 19.933 1.00 0.00 C ATOM 180 C THR A 15 14.783 15.344 21.163 1.00 0.00 C ATOM 181 O THR A 15 13.752 14.775 21.519 1.00 0.00 O ATOM 182 CB THR A 15 16.648 13.854 20.270 1.00 0.00 C ATOM 183 OG1 THR A 15 17.154 13.374 19.043 1.00 0.00 O ATOM 184 CG2 THR A 15 16.196 12.637 21.075 1.00 0.00 C ATOM 0 H THR A 15 17.008 15.957 19.038 1.00 0.00 H new ATOM 0 HA THR A 15 14.789 14.226 19.358 1.00 0.00 H new ATOM 0 HB THR A 15 17.378 14.398 20.870 1.00 0.00 H new ATOM 0 HG1 THR A 15 17.652 12.544 19.197 1.00 0.00 H new ATOM 0 HG21 THR A 15 17.054 11.998 21.281 1.00 0.00 H new ATOM 0 HG22 THR A 15 15.755 12.966 22.016 1.00 0.00 H new ATOM 0 HG23 THR A 15 15.456 12.077 20.503 1.00 0.00 H new ATOM 189 N ILE A 16 15.187 16.514 21.682 1.00 0.00 N ATOM 190 CA ILE A 16 14.582 17.108 22.879 1.00 0.00 C ATOM 191 C ILE A 16 14.291 18.604 22.723 1.00 0.00 C ATOM 192 O ILE A 16 13.146 19.027 22.922 1.00 0.00 O ATOM 193 CB ILE A 16 15.471 16.839 24.130 1.00 0.00 C ATOM 194 CG1 ILE A 16 15.831 15.339 24.289 1.00 0.00 C ATOM 195 CG2 ILE A 16 14.767 17.355 25.403 1.00 0.00 C ATOM 196 CD1 ILE A 16 16.729 15.009 25.489 1.00 0.00 C ATOM 0 H ILE A 16 15.941 17.072 21.283 1.00 0.00 H new ATOM 0 HA ILE A 16 13.616 16.622 23.019 1.00 0.00 H new ATOM 0 HB ILE A 16 16.406 17.380 23.984 1.00 0.00 H new ATOM 0 HG12 ILE A 16 14.907 14.767 24.378 1.00 0.00 H new ATOM 0 HG13 ILE A 16 16.328 15.002 23.379 1.00 0.00 H new ATOM 0 HG21 ILE A 16 15.397 17.162 26.271 1.00 0.00 H new ATOM 0 HG22 ILE A 16 14.592 18.427 25.313 1.00 0.00 H new ATOM 0 HG23 ILE A 16 13.814 16.841 25.525 1.00 0.00 H new ATOM 0 HD11 ILE A 16 16.924 13.937 25.514 1.00 0.00 H new ATOM 0 HD12 ILE A 16 17.672 15.547 25.396 1.00 0.00 H new ATOM 0 HD13 ILE A 16 16.230 15.308 26.410 1.00 0.00 H new ATOM 200 N GLY A 17 15.323 19.406 22.477 1.00 0.00 N ATOM 201 CA GLY A 17 15.185 20.858 22.394 1.00 0.00 C ATOM 202 C GLY A 17 16.476 21.619 22.137 1.00 0.00 C ATOM 203 O GLY A 17 16.436 22.846 22.129 1.00 0.00 O ATOM 0 H GLY A 17 16.275 19.070 22.330 1.00 0.00 H new ATOM 0 HA2 GLY A 17 14.478 21.095 21.598 1.00 0.00 H new ATOM 0 HA3 GLY A 17 14.749 21.219 23.325 1.00 0.00 H new ATOM 207 N THR A 18 17.581 20.927 21.848 1.00 0.00 N ATOM 208 CA THR A 18 18.883 21.542 21.557 1.00 0.00 C ATOM 209 C THR A 18 19.865 20.570 20.910 1.00 0.00 C ATOM 210 O THR A 18 20.505 20.932 19.927 1.00 0.00 O ATOM 211 CB THR A 18 19.611 22.121 22.806 1.00 0.00 C ATOM 212 OG1 THR A 18 19.613 21.233 23.912 1.00 0.00 O ATOM 213 CG2 THR A 18 19.066 23.440 23.355 1.00 0.00 C ATOM 0 H THR A 18 17.599 19.908 21.808 1.00 0.00 H new ATOM 0 HA THR A 18 18.617 22.351 20.876 1.00 0.00 H new ATOM 0 HB THR A 18 20.608 22.285 22.398 1.00 0.00 H new ATOM 0 HG1 THR A 18 20.084 21.648 24.664 1.00 0.00 H new ATOM 0 HG21 THR A 18 19.652 23.743 24.223 1.00 0.00 H new ATOM 0 HG22 THR A 18 19.132 24.209 22.586 1.00 0.00 H new ATOM 0 HG23 THR A 18 18.024 23.309 23.649 1.00 0.00 H new ATOM 218 N CYS A 19 20.094 19.409 21.533 1.00 0.00 N ATOM 219 CA CYS A 19 21.092 18.424 21.110 1.00 0.00 C ATOM 220 C CYS A 19 21.006 17.187 22.007 1.00 0.00 C ATOM 221 O CYS A 19 20.660 17.314 23.182 1.00 0.00 O ATOM 222 CB CYS A 19 22.491 19.031 21.335 1.00 0.00 C ATOM 223 SG CYS A 19 23.911 18.164 20.610 1.00 0.00 S ATOM 0 H CYS A 19 19.578 19.123 22.365 1.00 0.00 H new ATOM 0 HA CYS A 19 20.918 18.160 20.067 1.00 0.00 H new ATOM 0 HB2 CYS A 19 22.483 20.048 20.943 1.00 0.00 H new ATOM 0 HB3 CYS A 19 22.656 19.105 22.410 1.00 0.00 H new ATOM 228 N VAL A 20 21.384 16.013 21.496 1.00 0.00 N ATOM 229 CA VAL A 20 21.479 14.784 22.301 1.00 0.00 C ATOM 230 C VAL A 20 22.745 14.028 21.927 1.00 0.00 C ATOM 231 O VAL A 20 23.129 14.007 20.773 1.00 0.00 O ATOM 232 CB VAL A 20 20.210 13.919 22.137 1.00 0.00 C ATOM 233 CG1 VAL A 20 20.129 13.194 20.788 1.00 0.00 C ATOM 234 CG2 VAL A 20 20.092 12.889 23.265 1.00 0.00 C ATOM 0 H VAL A 20 21.633 15.883 20.515 1.00 0.00 H new ATOM 0 HA VAL A 20 21.542 15.045 23.357 1.00 0.00 H new ATOM 0 HB VAL A 20 19.378 14.622 22.182 1.00 0.00 H new ATOM 0 HG11 VAL A 20 19.212 12.607 20.745 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.129 13.926 19.981 1.00 0.00 H new ATOM 0 HG13 VAL A 20 20.989 12.533 20.678 1.00 0.00 H new ATOM 0 HG21 VAL A 20 19.189 12.295 23.122 1.00 0.00 H new ATOM 0 HG22 VAL A 20 20.963 12.234 23.252 1.00 0.00 H new ATOM 0 HG23 VAL A 20 20.040 13.404 24.224 1.00 0.00 H new ATOM 238 N ASP A 21 23.464 13.456 22.889 1.00 0.00 N ATOM 239 CA ASP A 21 24.687 12.674 22.611 1.00 0.00 C ATOM 240 C ASP A 21 25.765 13.427 21.805 1.00 0.00 C ATOM 241 O ASP A 21 26.647 12.818 21.192 1.00 0.00 O ATOM 242 CB ASP A 21 24.362 11.340 21.893 1.00 0.00 C ATOM 243 CG ASP A 21 23.432 10.371 22.624 1.00 0.00 C ATOM 244 OD1 ASP A 21 23.072 10.652 23.791 1.00 0.00 O ATOM 245 OD2 ASP A 21 23.135 9.331 21.993 1.00 0.00 O ATOM 0 H ASP A 21 23.226 13.515 23.879 1.00 0.00 H new ATOM 0 HA ASP A 21 25.106 12.480 23.599 1.00 0.00 H new ATOM 0 HB2 ASP A 21 23.916 11.575 20.926 1.00 0.00 H new ATOM 0 HB3 ASP A 21 25.301 10.824 21.694 1.00 0.00 H new ATOM 250 N GLY A 22 25.781 14.761 21.864 1.00 0.00 N ATOM 251 CA GLY A 22 26.656 15.558 21.011 1.00 0.00 C ATOM 252 C GLY A 22 26.290 15.426 19.534 1.00 0.00 C ATOM 253 O GLY A 22 27.161 15.617 18.693 1.00 0.00 O ATOM 0 H GLY A 22 25.196 15.309 22.495 1.00 0.00 H new ATOM 0 HA2 GLY A 22 26.596 16.605 21.307 1.00 0.00 H new ATOM 0 HA3 GLY A 22 27.689 15.244 21.158 1.00 0.00 H new ATOM 257 N LYS A 23 25.030 15.140 19.209 1.00 0.00 N ATOM 258 CA LYS A 23 24.512 14.907 17.857 1.00 0.00 C ATOM 259 C LYS A 23 23.077 15.427 17.740 1.00 0.00 C ATOM 260 O LYS A 23 22.178 15.033 18.473 1.00 0.00 O ATOM 261 CB LYS A 23 24.530 13.388 17.561 1.00 0.00 C ATOM 262 CG LYS A 23 25.944 12.780 17.504 1.00 0.00 C ATOM 263 CD LYS A 23 25.940 11.253 17.340 1.00 0.00 C ATOM 264 CE LYS A 23 27.395 10.768 17.388 1.00 0.00 C ATOM 265 NZ LYS A 23 27.541 9.292 17.454 1.00 0.00 N ATOM 0 H LYS A 23 24.302 15.060 19.919 1.00 0.00 H new ATOM 0 HA LYS A 23 25.140 15.436 17.140 1.00 0.00 H new ATOM 0 HB2 LYS A 23 23.954 12.871 18.329 1.00 0.00 H new ATOM 0 HB3 LYS A 23 24.029 13.207 16.610 1.00 0.00 H new ATOM 0 HG2 LYS A 23 26.491 13.227 16.674 1.00 0.00 H new ATOM 0 HG3 LYS A 23 26.481 13.040 18.416 1.00 0.00 H new ATOM 0 HD2 LYS A 23 25.356 10.786 18.133 1.00 0.00 H new ATOM 0 HD3 LYS A 23 25.476 10.972 16.395 1.00 0.00 H new ATOM 0 HE2 LYS A 23 27.918 11.135 16.505 1.00 0.00 H new ATOM 0 HE3 LYS A 23 27.885 11.210 18.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 28.551 9.044 17.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 27.072 8.935 18.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 27.103 8.862 16.614 1.00 0.00 H new ATOM 279 N CYS A 24 22.827 16.304 16.783 1.00 0.00 N ATOM 280 CA CYS A 24 21.485 16.833 16.559 1.00 0.00 C ATOM 281 C CYS A 24 20.700 15.878 15.656 1.00 0.00 C ATOM 282 O CYS A 24 21.158 15.551 14.556 1.00 0.00 O ATOM 283 CB CYS A 24 21.611 18.253 15.993 1.00 0.00 C ATOM 284 SG CYS A 24 20.820 19.487 17.049 1.00 0.00 S ATOM 0 H CYS A 24 23.535 16.668 16.145 1.00 0.00 H new ATOM 0 HA CYS A 24 20.921 16.903 17.489 1.00 0.00 H new ATOM 0 HB2 CYS A 24 22.666 18.502 15.875 1.00 0.00 H new ATOM 0 HB3 CYS A 24 21.162 18.287 15.000 1.00 0.00 H new ATOM 289 N LYS A 25 19.529 15.422 16.113 1.00 0.00 N ATOM 290 CA LYS A 25 18.667 14.498 15.352 1.00 0.00 C ATOM 291 C LYS A 25 17.208 14.909 15.480 1.00 0.00 C ATOM 292 O LYS A 25 16.768 15.229 16.572 1.00 0.00 O ATOM 293 CB LYS A 25 18.885 13.042 15.813 1.00 0.00 C ATOM 294 CG LYS A 25 20.049 12.350 15.085 1.00 0.00 C ATOM 295 CD LYS A 25 20.147 10.854 15.443 1.00 0.00 C ATOM 296 CE LYS A 25 21.001 10.057 14.442 1.00 0.00 C ATOM 297 NZ LYS A 25 22.449 10.357 14.547 1.00 0.00 N ATOM 0 H LYS A 25 19.147 15.681 17.023 1.00 0.00 H new ATOM 0 HA LYS A 25 18.941 14.553 14.298 1.00 0.00 H new ATOM 0 HB2 LYS A 25 19.077 13.031 16.886 1.00 0.00 H new ATOM 0 HB3 LYS A 25 17.970 12.473 15.647 1.00 0.00 H new ATOM 0 HG2 LYS A 25 19.918 12.457 14.008 1.00 0.00 H new ATOM 0 HG3 LYS A 25 20.984 12.846 15.343 1.00 0.00 H new ATOM 0 HD2 LYS A 25 20.574 10.751 16.441 1.00 0.00 H new ATOM 0 HD3 LYS A 25 19.145 10.427 15.479 1.00 0.00 H new ATOM 0 HE2 LYS A 25 20.844 8.991 14.607 1.00 0.00 H new ATOM 0 HE3 LYS A 25 20.663 10.276 13.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 22.972 9.791 13.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 22.608 11.368 14.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 22.784 10.123 15.503 1.00 0.00 H new ATOM 311 N CYS A 26 16.458 14.877 14.382 1.00 0.00 N ATOM 312 CA CYS A 26 15.040 15.246 14.367 1.00 0.00 C ATOM 313 C CYS A 26 14.173 13.989 14.391 1.00 0.00 C ATOM 314 O CYS A 26 14.448 13.060 13.629 1.00 0.00 O ATOM 315 CB CYS A 26 14.693 16.112 13.136 1.00 0.00 C ATOM 316 SG CYS A 26 12.896 16.208 12.815 1.00 0.00 S ATOM 0 H CYS A 26 16.816 14.593 13.470 1.00 0.00 H new ATOM 0 HA CYS A 26 14.837 15.840 15.258 1.00 0.00 H new ATOM 0 HB2 CYS A 26 15.084 17.118 13.285 1.00 0.00 H new ATOM 0 HB3 CYS A 26 15.192 15.702 12.258 1.00 0.00 H new ATOM 321 N MET A 27 13.116 14.024 15.203 1.00 0.00 N ATOM 322 CA MET A 27 12.075 12.997 15.356 1.00 0.00 C ATOM 323 C MET A 27 10.936 13.561 16.199 1.00 0.00 C ATOM 324 O MET A 27 11.275 14.336 17.136 1.00 0.00 O ATOM 325 CB MET A 27 12.581 11.723 16.074 1.00 0.00 C ATOM 326 CG MET A 27 13.388 10.761 15.192 1.00 0.00 C ATOM 327 SD MET A 27 13.414 9.028 15.743 1.00 0.00 S ATOM 328 CE MET A 27 14.296 9.186 17.319 1.00 0.00 C ATOM 0 H MET A 27 12.950 14.823 15.814 1.00 0.00 H new ATOM 0 HA MET A 27 11.757 12.727 14.349 1.00 0.00 H new ATOM 0 HB2 MET A 27 13.199 12.022 16.920 1.00 0.00 H new ATOM 0 HB3 MET A 27 11.723 11.187 16.480 1.00 0.00 H new ATOM 0 HG2 MET A 27 12.983 10.796 14.181 1.00 0.00 H new ATOM 0 HG3 MET A 27 14.415 11.122 15.136 1.00 0.00 H new ATOM 0 HE1 MET A 27 14.393 8.204 17.782 1.00 0.00 H new ATOM 0 HE2 MET A 27 15.287 9.602 17.141 1.00 0.00 H new ATOM 0 HE3 MET A 27 13.739 9.847 17.983 1.00 0.00 H new TER 338 MET A 27