USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 229 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 ASP N :NH3+ -143:sc= 0.024 (180deg=0) USER MOD Single : A 4 MET CE :methyl -163:sc=-0.00871 (180deg=-0.16) USER MOD Single : A 7 THR OG1 : rot 170:sc= -2.88! USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -147:sc= 0 (180deg=-0.0368) USER MOD Single : A 20 THR OG1 : rot -160:sc= -0.694 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.912 -6.693 4.597 1.00 0.00 N ATOM 2 CA ASP A 1 1.768 -6.215 3.227 1.00 0.00 C ATOM 3 C ASP A 1 2.621 -7.042 2.270 1.00 0.00 C ATOM 4 O ASP A 1 3.397 -7.897 2.697 1.00 0.00 O ATOM 5 CB ASP A 1 2.162 -4.740 3.135 1.00 0.00 C ATOM 6 CG ASP A 1 1.176 -3.927 2.320 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.043 -4.058 2.560 1.00 0.00 O ATOM 8 OD2 ASP A 1 1.622 -3.159 1.441 1.00 0.00 O ATOM 0 H1 ASP A 1 0.997 -6.626 5.086 1.00 0.00 H new ATOM 0 H2 ASP A 1 2.227 -7.684 4.588 1.00 0.00 H new ATOM 0 H3 ASP A 1 2.615 -6.111 5.096 1.00 0.00 H new ATOM 0 HA ASP A 1 0.722 -6.323 2.939 1.00 0.00 H new ATOM 0 HB2 ASP A 1 2.230 -4.322 4.139 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.153 -4.659 2.688 1.00 0.00 H new ATOM 13 N ILE A 2 2.470 -6.783 0.976 1.00 0.00 N ATOM 14 CA ILE A 2 3.226 -7.504 -0.041 1.00 0.00 C ATOM 15 C ILE A 2 4.719 -7.486 0.269 1.00 0.00 C ATOM 16 O ILE A 2 5.423 -8.469 0.038 1.00 0.00 O ATOM 17 CB ILE A 2 2.996 -6.907 -1.442 1.00 0.00 C ATOM 18 CG1 ILE A 2 3.814 -7.671 -2.485 1.00 0.00 C ATOM 19 CG2 ILE A 2 3.359 -5.430 -1.454 1.00 0.00 C ATOM 20 CD1 ILE A 2 3.292 -7.514 -3.896 1.00 0.00 C ATOM 0 H ILE A 2 1.831 -6.079 0.607 1.00 0.00 H new ATOM 0 HA ILE A 2 2.868 -8.533 -0.031 1.00 0.00 H new ATOM 0 HB ILE A 2 1.940 -7.003 -1.694 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.847 -7.326 -2.448 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.822 -8.729 -2.225 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.191 -5.022 -2.451 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.738 -4.897 -0.734 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.409 -5.311 -1.185 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.920 -8.082 -4.582 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.269 -7.886 -3.949 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.310 -6.461 -4.176 1.00 0.00 H new ATOM 32 N GLY A 3 5.195 -6.362 0.795 1.00 0.00 N ATOM 33 CA GLY A 3 6.602 -6.238 1.130 1.00 0.00 C ATOM 34 C GLY A 3 6.860 -5.155 2.158 1.00 0.00 C ATOM 35 O GLY A 3 7.495 -4.144 1.859 1.00 0.00 O ATOM 0 H GLY A 3 4.632 -5.535 0.995 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.967 -7.191 1.512 1.00 0.00 H new ATOM 0 HA3 GLY A 3 7.170 -6.019 0.226 1.00 0.00 H new ATOM 39 N MET A 4 6.364 -5.364 3.373 1.00 0.00 N ATOM 40 CA MET A 4 6.544 -4.397 4.449 1.00 0.00 C ATOM 41 C MET A 4 7.983 -4.409 4.957 1.00 0.00 C ATOM 42 O MET A 4 8.441 -3.450 5.576 1.00 0.00 O ATOM 43 CB MET A 4 5.582 -4.697 5.601 1.00 0.00 C ATOM 44 CG MET A 4 4.749 -3.498 6.024 1.00 0.00 C ATOM 45 SD MET A 4 5.467 -2.611 7.420 1.00 0.00 S ATOM 46 CE MET A 4 5.118 -3.749 8.759 1.00 0.00 C ATOM 0 H MET A 4 5.834 -6.195 3.637 1.00 0.00 H new ATOM 0 HA MET A 4 6.326 -3.406 4.052 1.00 0.00 H new ATOM 0 HB2 MET A 4 4.915 -5.507 5.305 1.00 0.00 H new ATOM 0 HB3 MET A 4 6.154 -5.052 6.458 1.00 0.00 H new ATOM 0 HG2 MET A 4 4.646 -2.816 5.180 1.00 0.00 H new ATOM 0 HG3 MET A 4 3.746 -3.833 6.288 1.00 0.00 H new ATOM 0 HE1 MET A 4 5.219 -3.231 9.713 1.00 0.00 H new ATOM 0 HE2 MET A 4 4.101 -4.128 8.658 1.00 0.00 H new ATOM 0 HE3 MET A 4 5.821 -4.581 8.722 1.00 0.00 H new ATOM 56 N GLY A 5 8.690 -5.503 4.690 1.00 0.00 N ATOM 57 CA GLY A 5 10.069 -5.620 5.128 1.00 0.00 C ATOM 58 C GLY A 5 11.007 -4.738 4.329 1.00 0.00 C ATOM 59 O GLY A 5 12.151 -4.514 4.726 1.00 0.00 O ATOM 0 H GLY A 5 8.333 -6.310 4.179 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.136 -5.354 6.183 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.388 -6.658 5.040 1.00 0.00 H new ATOM 63 N VAL A 6 10.525 -4.236 3.196 1.00 0.00 N ATOM 64 CA VAL A 6 11.329 -3.374 2.338 1.00 0.00 C ATOM 65 C VAL A 6 11.193 -1.911 2.746 1.00 0.00 C ATOM 66 O VAL A 6 12.130 -1.125 2.605 1.00 0.00 O ATOM 67 CB VAL A 6 10.926 -3.522 0.859 1.00 0.00 C ATOM 68 CG1 VAL A 6 12.098 -3.183 -0.050 1.00 0.00 C ATOM 69 CG2 VAL A 6 10.417 -4.929 0.584 1.00 0.00 C ATOM 0 H VAL A 6 9.581 -4.412 2.851 1.00 0.00 H new ATOM 0 HA VAL A 6 12.366 -3.687 2.458 1.00 0.00 H new ATOM 0 HB VAL A 6 10.119 -2.821 0.648 1.00 0.00 H new ATOM 0 HG11 VAL A 6 11.795 -3.293 -1.091 1.00 0.00 H new ATOM 0 HG12 VAL A 6 12.412 -2.155 0.130 1.00 0.00 H new ATOM 0 HG13 VAL A 6 12.928 -3.858 0.159 1.00 0.00 H new ATOM 0 HG21 VAL A 6 10.137 -5.016 -0.466 1.00 0.00 H new ATOM 0 HG22 VAL A 6 11.202 -5.651 0.811 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.547 -5.130 1.210 1.00 0.00 H new ATOM 79 N THR A 7 10.018 -1.551 3.254 1.00 0.00 N ATOM 80 CA THR A 7 9.758 -0.182 3.683 1.00 0.00 C ATOM 81 C THR A 7 10.358 0.086 5.058 1.00 0.00 C ATOM 82 O THR A 7 10.869 1.175 5.321 1.00 0.00 O ATOM 83 CB THR A 7 8.247 0.115 3.727 1.00 0.00 C ATOM 84 OG1 THR A 7 8.021 1.420 4.272 1.00 0.00 O ATOM 85 CG2 THR A 7 7.516 -0.924 4.564 1.00 0.00 C ATOM 0 H THR A 7 9.232 -2.189 3.378 1.00 0.00 H new ATOM 0 HA THR A 7 10.228 0.474 2.951 1.00 0.00 H new ATOM 0 HB THR A 7 7.860 0.075 2.709 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.081 1.667 4.150 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.451 -0.694 4.581 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.667 -1.912 4.130 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.906 -0.911 5.582 1.00 0.00 H new ATOM 93 N TYR A 8 10.294 -0.912 5.932 1.00 0.00 N ATOM 94 CA TYR A 8 10.830 -0.783 7.281 1.00 0.00 C ATOM 95 C TYR A 8 12.355 -0.783 7.264 1.00 0.00 C ATOM 96 O TYR A 8 13.000 -0.423 8.251 1.00 0.00 O ATOM 97 CB TYR A 8 10.319 -1.920 8.167 1.00 0.00 C ATOM 98 CG TYR A 8 10.629 -1.731 9.635 1.00 0.00 C ATOM 99 CD1 TYR A 8 11.832 -2.172 10.173 1.00 0.00 C ATOM 100 CD2 TYR A 8 9.719 -1.112 10.483 1.00 0.00 C ATOM 101 CE1 TYR A 8 12.119 -2.002 11.514 1.00 0.00 C ATOM 102 CE2 TYR A 8 9.999 -0.937 11.825 1.00 0.00 C ATOM 103 CZ TYR A 8 11.200 -1.383 12.335 1.00 0.00 C ATOM 104 OH TYR A 8 11.482 -1.211 13.671 1.00 0.00 O ATOM 0 H TYR A 8 9.876 -1.820 5.730 1.00 0.00 H new ATOM 0 HA TYR A 8 10.489 0.168 7.690 1.00 0.00 H new ATOM 0 HB2 TYR A 8 9.240 -2.011 8.041 1.00 0.00 H new ATOM 0 HB3 TYR A 8 10.759 -2.858 7.829 1.00 0.00 H new ATOM 0 HD1 TYR A 8 12.555 -2.656 9.532 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.777 -0.762 10.087 1.00 0.00 H new ATOM 0 HE1 TYR A 8 13.058 -2.352 11.917 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.281 -0.454 12.471 1.00 0.00 H new ATOM 0 HH TYR A 8 10.731 -0.757 14.108 1.00 0.00 H new ATOM 114 N LEU A 9 12.928 -1.188 6.136 1.00 0.00 N ATOM 115 CA LEU A 9 14.378 -1.235 5.988 1.00 0.00 C ATOM 116 C LEU A 9 14.863 -0.154 5.028 1.00 0.00 C ATOM 117 O LEU A 9 15.992 0.324 5.134 1.00 0.00 O ATOM 118 CB LEU A 9 14.815 -2.612 5.485 1.00 0.00 C ATOM 119 CG LEU A 9 15.438 -3.541 6.527 1.00 0.00 C ATOM 120 CD1 LEU A 9 15.788 -4.884 5.905 1.00 0.00 C ATOM 121 CD2 LEU A 9 16.673 -2.899 7.143 1.00 0.00 C ATOM 0 H LEU A 9 12.410 -1.489 5.310 1.00 0.00 H new ATOM 0 HA LEU A 9 14.824 -1.053 6.966 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.947 -3.112 5.055 1.00 0.00 H new ATOM 0 HB3 LEU A 9 15.534 -2.470 4.678 1.00 0.00 H new ATOM 0 HG LEU A 9 14.707 -3.710 7.318 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.230 -5.531 6.662 1.00 0.00 H new ATOM 0 HD12 LEU A 9 14.884 -5.350 5.512 1.00 0.00 H new ATOM 0 HD13 LEU A 9 16.501 -4.735 5.094 1.00 0.00 H new ATOM 0 HD21 LEU A 9 17.104 -3.574 7.883 1.00 0.00 H new ATOM 0 HD22 LEU A 9 17.407 -2.700 6.362 1.00 0.00 H new ATOM 0 HD23 LEU A 9 16.394 -1.963 7.626 1.00 0.00 H new ATOM 133 N ALA A 10 14.000 0.230 4.092 1.00 0.00 N ATOM 134 CA ALA A 10 14.339 1.258 3.116 1.00 0.00 C ATOM 135 C ALA A 10 13.710 2.597 3.489 1.00 0.00 C ATOM 136 O ALA A 10 14.410 3.594 3.671 1.00 0.00 O ATOM 137 CB ALA A 10 13.893 0.833 1.725 1.00 0.00 C ATOM 0 H ALA A 10 13.061 -0.156 3.990 1.00 0.00 H new ATOM 0 HA ALA A 10 15.422 1.382 3.116 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.153 1.610 1.006 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.393 -0.096 1.451 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.814 0.680 1.720 1.00 0.00 H new ATOM 143 N LEU A 11 12.386 2.613 3.600 1.00 0.00 N ATOM 144 CA LEU A 11 11.663 3.830 3.951 1.00 0.00 C ATOM 145 C LEU A 11 11.920 4.217 5.404 1.00 0.00 C ATOM 146 O LEU A 11 11.583 5.322 5.832 1.00 0.00 O ATOM 147 CB LEU A 11 10.163 3.640 3.720 1.00 0.00 C ATOM 148 CG LEU A 11 9.677 3.825 2.282 1.00 0.00 C ATOM 149 CD1 LEU A 11 8.191 3.516 2.177 1.00 0.00 C ATOM 150 CD2 LEU A 11 9.965 5.239 1.799 1.00 0.00 C ATOM 0 H LEU A 11 11.792 1.797 3.452 1.00 0.00 H new ATOM 0 HA LEU A 11 12.024 4.635 3.311 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.889 2.638 4.049 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.626 4.342 4.357 1.00 0.00 H new ATOM 0 HG LEU A 11 10.219 3.127 1.643 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.863 3.653 1.147 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.011 2.485 2.481 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.633 4.189 2.828 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.612 5.352 0.774 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.451 5.954 2.441 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.038 5.425 1.836 1.00 0.00 H new ATOM 162 N LEU A 12 12.520 3.302 6.157 1.00 0.00 N ATOM 163 CA LEU A 12 12.825 3.548 7.562 1.00 0.00 C ATOM 164 C LEU A 12 14.312 3.825 7.756 1.00 0.00 C ATOM 165 O LEU A 12 14.696 4.667 8.568 1.00 0.00 O ATOM 166 CB LEU A 12 12.403 2.349 8.413 1.00 0.00 C ATOM 167 CG LEU A 12 11.384 2.635 9.517 1.00 0.00 C ATOM 168 CD1 LEU A 12 9.968 2.412 9.006 1.00 0.00 C ATOM 169 CD2 LEU A 12 11.657 1.763 10.734 1.00 0.00 C ATOM 0 H LEU A 12 12.805 2.383 5.818 1.00 0.00 H new ATOM 0 HA LEU A 12 12.266 4.428 7.881 1.00 0.00 H new ATOM 0 HB2 LEU A 12 11.989 1.588 7.752 1.00 0.00 H new ATOM 0 HB3 LEU A 12 13.295 1.922 8.871 1.00 0.00 H new ATOM 0 HG LEU A 12 11.482 3.679 9.814 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.256 2.620 9.805 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.775 3.079 8.165 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.857 1.377 8.681 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.922 1.980 11.509 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.587 0.712 10.452 1.00 0.00 H new ATOM 0 HD23 LEU A 12 12.657 1.971 11.114 1.00 0.00 H new ATOM 181 N ALA A 13 15.145 3.113 7.004 1.00 0.00 N ATOM 182 CA ALA A 13 16.590 3.286 7.089 1.00 0.00 C ATOM 183 C ALA A 13 17.117 4.097 5.910 1.00 0.00 C ATOM 184 O ALA A 13 17.687 5.172 6.090 1.00 0.00 O ATOM 185 CB ALA A 13 17.280 1.932 7.152 1.00 0.00 C ATOM 0 H ALA A 13 14.844 2.411 6.329 1.00 0.00 H new ATOM 0 HA ALA A 13 16.812 3.838 8.003 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.359 2.076 7.215 1.00 0.00 H new ATOM 0 HB2 ALA A 13 16.934 1.388 8.031 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.042 1.360 6.255 1.00 0.00 H new ATOM 191 N ALA A 14 16.923 3.573 4.704 1.00 0.00 N ATOM 192 CA ALA A 14 17.378 4.248 3.496 1.00 0.00 C ATOM 193 C ALA A 14 16.841 5.674 3.429 1.00 0.00 C ATOM 194 O ALA A 14 17.405 6.529 2.745 1.00 0.00 O ATOM 195 CB ALA A 14 16.956 3.465 2.262 1.00 0.00 C ATOM 0 H ALA A 14 16.454 2.683 4.538 1.00 0.00 H new ATOM 0 HA ALA A 14 18.466 4.298 3.526 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.303 3.982 1.367 1.00 0.00 H new ATOM 0 HB2 ALA A 14 17.393 2.467 2.297 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.869 3.385 2.236 1.00 0.00 H new ATOM 201 N PHE A 15 15.748 5.924 4.142 1.00 0.00 N ATOM 202 CA PHE A 15 15.133 7.246 4.162 1.00 0.00 C ATOM 203 C PHE A 15 16.039 8.256 4.859 1.00 0.00 C ATOM 204 O PHE A 15 15.979 9.455 4.586 1.00 0.00 O ATOM 205 CB PHE A 15 13.776 7.190 4.865 1.00 0.00 C ATOM 206 CG PHE A 15 12.801 8.220 4.369 1.00 0.00 C ATOM 207 CD1 PHE A 15 12.220 8.098 3.118 1.00 0.00 C ATOM 208 CD2 PHE A 15 12.466 9.311 5.155 1.00 0.00 C ATOM 209 CE1 PHE A 15 11.323 9.043 2.659 1.00 0.00 C ATOM 210 CE2 PHE A 15 11.569 10.260 4.702 1.00 0.00 C ATOM 211 CZ PHE A 15 10.998 10.126 3.451 1.00 0.00 C ATOM 0 H PHE A 15 15.270 5.228 4.714 1.00 0.00 H new ATOM 0 HA PHE A 15 14.986 7.567 3.131 1.00 0.00 H new ATOM 0 HB2 PHE A 15 13.345 6.198 4.728 1.00 0.00 H new ATOM 0 HB3 PHE A 15 13.925 7.328 5.936 1.00 0.00 H new ATOM 0 HD1 PHE A 15 12.471 7.254 2.493 1.00 0.00 H new ATOM 0 HD2 PHE A 15 12.911 9.421 6.133 1.00 0.00 H new ATOM 0 HE1 PHE A 15 10.876 8.935 1.682 1.00 0.00 H new ATOM 0 HE2 PHE A 15 11.315 11.105 5.325 1.00 0.00 H new ATOM 0 HZ PHE A 15 10.299 10.867 3.093 1.00 0.00 H new ATOM 221 N LYS A 16 16.879 7.763 5.763 1.00 0.00 N ATOM 222 CA LYS A 16 17.799 8.620 6.501 1.00 0.00 C ATOM 223 C LYS A 16 18.951 9.076 5.611 1.00 0.00 C ATOM 224 O LYS A 16 20.079 8.603 5.748 1.00 0.00 O ATOM 225 CB LYS A 16 18.347 7.881 7.724 1.00 0.00 C ATOM 226 CG LYS A 16 17.361 7.796 8.876 1.00 0.00 C ATOM 227 CD LYS A 16 16.956 6.359 9.158 1.00 0.00 C ATOM 228 CE LYS A 16 17.857 5.721 10.205 1.00 0.00 C ATOM 229 NZ LYS A 16 18.999 4.993 9.586 1.00 0.00 N ATOM 0 H LYS A 16 16.941 6.773 6.002 1.00 0.00 H new ATOM 0 HA LYS A 16 17.249 9.501 6.832 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.636 6.872 7.429 1.00 0.00 H new ATOM 0 HB3 LYS A 16 19.251 8.384 8.067 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.806 8.232 9.770 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.475 8.386 8.642 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.922 6.332 9.501 1.00 0.00 H new ATOM 0 HD3 LYS A 16 17.001 5.780 8.236 1.00 0.00 H new ATOM 0 HE2 LYS A 16 18.238 6.492 10.874 1.00 0.00 H new ATOM 0 HE3 LYS A 16 17.273 5.030 10.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 19.242 4.168 10.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 18.732 4.675 8.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 19.821 5.627 9.522 1.00 0.00 H new ATOM 243 N VAL A 17 18.659 9.999 4.700 1.00 0.00 N ATOM 244 CA VAL A 17 19.671 10.521 3.790 1.00 0.00 C ATOM 245 C VAL A 17 19.860 12.022 3.979 1.00 0.00 C ATOM 246 O VAL A 17 20.861 12.592 3.546 1.00 0.00 O ATOM 247 CB VAL A 17 19.301 10.243 2.321 1.00 0.00 C ATOM 248 CG1 VAL A 17 20.280 9.258 1.700 1.00 0.00 C ATOM 249 CG2 VAL A 17 17.874 9.725 2.220 1.00 0.00 C ATOM 0 H VAL A 17 17.730 10.400 4.573 1.00 0.00 H new ATOM 0 HA VAL A 17 20.603 10.008 4.026 1.00 0.00 H new ATOM 0 HB VAL A 17 19.364 11.179 1.766 1.00 0.00 H new ATOM 0 HG11 VAL A 17 20.002 9.074 0.662 1.00 0.00 H new ATOM 0 HG12 VAL A 17 21.287 9.673 1.738 1.00 0.00 H new ATOM 0 HG13 VAL A 17 20.253 8.320 2.254 1.00 0.00 H new ATOM 0 HG21 VAL A 17 17.629 9.534 1.175 1.00 0.00 H new ATOM 0 HG22 VAL A 17 17.781 8.800 2.789 1.00 0.00 H new ATOM 0 HG23 VAL A 17 17.187 10.469 2.623 1.00 0.00 H new ATOM 259 N ARG A 18 18.891 12.657 4.631 1.00 0.00 N ATOM 260 CA ARG A 18 18.950 14.092 4.878 1.00 0.00 C ATOM 261 C ARG A 18 20.128 14.440 5.784 1.00 0.00 C ATOM 262 O ARG A 18 20.967 15.280 5.457 1.00 0.00 O ATOM 263 CB ARG A 18 17.645 14.576 5.512 1.00 0.00 C ATOM 264 CG ARG A 18 17.770 15.918 6.216 1.00 0.00 C ATOM 265 CD ARG A 18 17.860 15.749 7.724 1.00 0.00 C ATOM 266 NE ARG A 18 17.387 16.934 8.436 1.00 0.00 N ATOM 267 CZ ARG A 18 18.104 18.043 8.575 1.00 0.00 C ATOM 268 NH1 ARG A 18 19.320 18.120 8.052 1.00 0.00 N ATOM 269 NH2 ARG A 18 17.605 19.079 9.236 1.00 0.00 N ATOM 0 H ARG A 18 18.056 12.200 4.997 1.00 0.00 H new ATOM 0 HA ARG A 18 19.089 14.594 3.921 1.00 0.00 H new ATOM 0 HB2 ARG A 18 16.881 14.651 4.738 1.00 0.00 H new ATOM 0 HB3 ARG A 18 17.301 13.830 6.228 1.00 0.00 H new ATOM 0 HG2 ARG A 18 18.656 16.439 5.854 1.00 0.00 H new ATOM 0 HG3 ARG A 18 16.910 16.541 5.969 1.00 0.00 H new ATOM 0 HD2 ARG A 18 17.271 14.884 8.028 1.00 0.00 H new ATOM 0 HD3 ARG A 18 18.893 15.545 8.005 1.00 0.00 H new ATOM 0 HE ARG A 18 16.455 16.908 8.849 1.00 0.00 H new ATOM 0 HH11 ARG A 18 19.707 17.326 7.541 1.00 0.00 H new ATOM 0 HH12 ARG A 18 19.869 18.973 8.160 1.00 0.00 H new ATOM 0 HH21 ARG A 18 16.669 19.025 9.638 1.00 0.00 H new ATOM 0 HH22 ARG A 18 18.157 19.930 9.342 1.00 0.00 H new ATOM 283 N PRO A 19 20.193 13.781 6.950 1.00 0.00 N ATOM 284 CA PRO A 19 21.263 14.004 7.927 1.00 0.00 C ATOM 285 C PRO A 19 22.609 13.477 7.442 1.00 0.00 C ATOM 286 O PRO A 19 23.647 13.740 8.051 1.00 0.00 O ATOM 287 CB PRO A 19 20.792 13.219 9.154 1.00 0.00 C ATOM 288 CG PRO A 19 19.897 12.161 8.607 1.00 0.00 C ATOM 289 CD PRO A 19 19.226 12.767 7.405 1.00 0.00 C ATOM 0 HA PRO A 19 21.425 15.065 8.119 1.00 0.00 H new ATOM 0 HB2 PRO A 19 21.634 12.785 9.693 1.00 0.00 H new ATOM 0 HB3 PRO A 19 20.261 13.862 9.856 1.00 0.00 H new ATOM 0 HG2 PRO A 19 20.466 11.273 8.330 1.00 0.00 H new ATOM 0 HG3 PRO A 19 19.162 11.850 9.349 1.00 0.00 H new ATOM 0 HD2 PRO A 19 19.033 12.021 6.634 1.00 0.00 H new ATOM 0 HD3 PRO A 19 18.266 13.214 7.663 1.00 0.00 H new ATOM 297 N THR A 20 22.586 12.731 6.342 1.00 0.00 N ATOM 298 CA THR A 20 23.805 12.167 5.775 1.00 0.00 C ATOM 299 C THR A 20 24.738 13.263 5.277 1.00 0.00 C ATOM 300 O THR A 20 25.950 13.066 5.185 1.00 0.00 O ATOM 301 CB THR A 20 23.491 11.207 4.612 1.00 0.00 C ATOM 302 OG1 THR A 20 22.639 10.149 5.066 1.00 0.00 O ATOM 303 CG2 THR A 20 24.771 10.621 4.035 1.00 0.00 C ATOM 0 H THR A 20 21.736 12.503 5.826 1.00 0.00 H new ATOM 0 HA THR A 20 24.297 11.611 6.573 1.00 0.00 H new ATOM 0 HB THR A 20 22.983 11.772 3.830 1.00 0.00 H new ATOM 0 HG1 THR A 20 22.697 9.393 4.445 1.00 0.00 H new ATOM 0 HG21 THR A 20 24.525 9.946 3.215 1.00 0.00 H new ATOM 0 HG22 THR A 20 25.405 11.426 3.664 1.00 0.00 H new ATOM 0 HG23 THR A 20 25.301 10.070 4.812 1.00 0.00 H new ATOM 311 N PHE A 21 24.168 14.420 4.956 1.00 0.00 N ATOM 312 CA PHE A 21 24.950 15.548 4.465 1.00 0.00 C ATOM 313 C PHE A 21 25.730 16.204 5.601 1.00 0.00 C ATOM 314 O PHE A 21 26.932 16.441 5.487 1.00 0.00 O ATOM 315 CB PHE A 21 24.036 16.579 3.799 1.00 0.00 C ATOM 316 CG PHE A 21 24.536 17.048 2.463 1.00 0.00 C ATOM 317 CD1 PHE A 21 25.800 17.602 2.337 1.00 0.00 C ATOM 318 CD2 PHE A 21 23.742 16.937 1.333 1.00 0.00 C ATOM 319 CE1 PHE A 21 26.263 18.035 1.109 1.00 0.00 C ATOM 320 CE2 PHE A 21 24.200 17.368 0.102 1.00 0.00 C ATOM 321 CZ PHE A 21 25.461 17.918 -0.010 1.00 0.00 C ATOM 0 H PHE A 21 23.167 14.601 5.027 1.00 0.00 H new ATOM 0 HA PHE A 21 25.660 15.172 3.728 1.00 0.00 H new ATOM 0 HB2 PHE A 21 23.043 16.146 3.675 1.00 0.00 H new ATOM 0 HB3 PHE A 21 23.929 17.439 4.460 1.00 0.00 H new ATOM 0 HD1 PHE A 21 26.431 17.696 3.209 1.00 0.00 H new ATOM 0 HD2 PHE A 21 22.754 16.509 1.415 1.00 0.00 H new ATOM 0 HE1 PHE A 21 27.250 18.464 1.024 1.00 0.00 H new ATOM 0 HE2 PHE A 21 23.572 17.274 -0.771 1.00 0.00 H new ATOM 0 HZ PHE A 21 25.820 18.256 -0.971 1.00 0.00 H new ATOM 331 N ALA A 22 25.036 16.494 6.697 1.00 0.00 N ATOM 332 CA ALA A 22 25.663 17.120 7.855 1.00 0.00 C ATOM 333 C ALA A 22 26.492 16.111 8.643 1.00 0.00 C ATOM 334 O ALA A 22 27.534 16.452 9.202 1.00 0.00 O ATOM 335 CB ALA A 22 24.607 17.752 8.749 1.00 0.00 C ATOM 0 H ALA A 22 24.040 16.305 6.807 1.00 0.00 H new ATOM 0 HA ALA A 22 26.334 17.901 7.497 1.00 0.00 H new ATOM 0 HB1 ALA A 22 25.089 18.216 9.610 1.00 0.00 H new ATOM 0 HB2 ALA A 22 24.061 18.510 8.187 1.00 0.00 H new ATOM 0 HB3 ALA A 22 23.913 16.984 9.092 1.00 0.00 H new ATOM 341 N ALA A 23 26.022 14.869 8.683 1.00 0.00 N ATOM 342 CA ALA A 23 26.721 13.811 9.402 1.00 0.00 C ATOM 343 C ALA A 23 28.135 13.623 8.863 1.00 0.00 C ATOM 344 O ALA A 23 29.094 13.530 9.628 1.00 0.00 O ATOM 345 CB ALA A 23 25.942 12.507 9.311 1.00 0.00 C ATOM 0 H ALA A 23 25.160 14.571 8.226 1.00 0.00 H new ATOM 0 HA ALA A 23 26.795 14.105 10.449 1.00 0.00 H new ATOM 0 HB1 ALA A 23 26.476 11.726 9.852 1.00 0.00 H new ATOM 0 HB2 ALA A 23 24.954 12.642 9.750 1.00 0.00 H new ATOM 0 HB3 ALA A 23 25.838 12.218 8.265 1.00 0.00 H new ATOM 351 N GLY A 24 28.257 13.566 7.540 1.00 0.00 N ATOM 352 CA GLY A 24 29.558 13.388 6.922 1.00 0.00 C ATOM 353 C GLY A 24 29.974 14.586 6.091 1.00 0.00 C ATOM 354 O GLY A 24 30.755 14.456 5.148 1.00 0.00 O ATOM 0 H GLY A 24 27.478 13.640 6.885 1.00 0.00 H new ATOM 0 HA2 GLY A 24 30.304 13.211 7.697 1.00 0.00 H new ATOM 0 HA3 GLY A 24 29.538 12.500 6.290 1.00 0.00 H new ATOM 358 N LEU A 25 29.449 15.756 6.439 1.00 0.00 N ATOM 359 CA LEU A 25 29.769 16.983 5.717 1.00 0.00 C ATOM 360 C LEU A 25 31.279 17.167 5.599 1.00 0.00 C ATOM 361 O LEU A 25 31.770 17.757 4.636 1.00 0.00 O ATOM 362 CB LEU A 25 29.150 18.190 6.423 1.00 0.00 C ATOM 363 CG LEU A 25 29.922 18.733 7.625 1.00 0.00 C ATOM 364 CD1 LEU A 25 30.899 19.813 7.188 1.00 0.00 C ATOM 365 CD2 LEU A 25 28.963 19.273 8.676 1.00 0.00 C ATOM 0 H LEU A 25 28.800 15.881 7.216 1.00 0.00 H new ATOM 0 HA LEU A 25 29.352 16.904 4.713 1.00 0.00 H new ATOM 0 HB2 LEU A 25 29.039 18.994 5.695 1.00 0.00 H new ATOM 0 HB3 LEU A 25 28.148 17.918 6.753 1.00 0.00 H new ATOM 0 HG LEU A 25 30.490 17.915 8.067 1.00 0.00 H new ATOM 0 HD11 LEU A 25 31.440 20.188 8.057 1.00 0.00 H new ATOM 0 HD12 LEU A 25 31.607 19.395 6.473 1.00 0.00 H new ATOM 0 HD13 LEU A 25 30.351 20.631 6.721 1.00 0.00 H new ATOM 0 HD21 LEU A 25 29.531 19.655 9.524 1.00 0.00 H new ATOM 0 HD22 LEU A 25 28.367 20.078 8.246 1.00 0.00 H new ATOM 0 HD23 LEU A 25 28.303 18.473 9.012 1.00 0.00 H new ATOM 377 N LEU A 26 32.010 16.658 6.584 1.00 0.00 N ATOM 378 CA LEU A 26 33.465 16.765 6.591 1.00 0.00 C ATOM 379 C LEU A 26 34.072 16.011 5.411 1.00 0.00 C ATOM 380 O LEU A 26 34.513 16.618 4.434 1.00 0.00 O ATOM 381 CB LEU A 26 34.030 16.220 7.904 1.00 0.00 C ATOM 382 CG LEU A 26 34.270 17.248 9.010 1.00 0.00 C ATOM 383 CD1 LEU A 26 32.967 17.932 9.394 1.00 0.00 C ATOM 384 CD2 LEU A 26 34.906 16.587 10.224 1.00 0.00 C ATOM 0 H LEU A 26 31.619 16.167 7.388 1.00 0.00 H new ATOM 0 HA LEU A 26 33.728 17.819 6.499 1.00 0.00 H new ATOM 0 HB2 LEU A 26 33.346 15.461 8.283 1.00 0.00 H new ATOM 0 HB3 LEU A 26 34.974 15.719 7.690 1.00 0.00 H new ATOM 0 HG LEU A 26 34.957 18.006 8.633 1.00 0.00 H new ATOM 0 HD11 LEU A 26 33.157 18.660 10.182 1.00 0.00 H new ATOM 0 HD12 LEU A 26 32.552 18.440 8.523 1.00 0.00 H new ATOM 0 HD13 LEU A 26 32.257 17.187 9.752 1.00 0.00 H new ATOM 0 HD21 LEU A 26 35.070 17.334 11.001 1.00 0.00 H new ATOM 0 HD22 LEU A 26 34.244 15.808 10.603 1.00 0.00 H new ATOM 0 HD23 LEU A 26 35.861 16.145 9.939 1.00 0.00 H new ATOM 396 N LEU A 27 34.088 14.686 5.508 1.00 0.00 N ATOM 397 CA LEU A 27 34.638 13.849 4.448 1.00 0.00 C ATOM 398 C LEU A 27 33.917 14.098 3.127 1.00 0.00 C ATOM 399 O LEU A 27 32.769 14.543 3.110 1.00 0.00 O ATOM 400 CB LEU A 27 34.531 12.372 4.830 1.00 0.00 C ATOM 401 CG LEU A 27 34.881 12.026 6.278 1.00 0.00 C ATOM 402 CD1 LEU A 27 33.618 11.777 7.088 1.00 0.00 C ATOM 403 CD2 LEU A 27 35.798 10.812 6.329 1.00 0.00 C ATOM 0 H LEU A 27 33.727 14.169 6.309 1.00 0.00 H new ATOM 0 HA LEU A 27 35.689 14.110 4.322 1.00 0.00 H new ATOM 0 HB2 LEU A 27 33.511 12.040 4.634 1.00 0.00 H new ATOM 0 HB3 LEU A 27 35.185 11.799 4.172 1.00 0.00 H new ATOM 0 HG LEU A 27 35.408 12.873 6.717 1.00 0.00 H new ATOM 0 HD11 LEU A 27 33.887 11.532 8.116 1.00 0.00 H new ATOM 0 HD12 LEU A 27 32.997 12.673 7.079 1.00 0.00 H new ATOM 0 HD13 LEU A 27 33.063 10.947 6.651 1.00 0.00 H new ATOM 0 HD21 LEU A 27 36.037 10.580 7.367 1.00 0.00 H new ATOM 0 HD22 LEU A 27 35.297 9.958 5.872 1.00 0.00 H new ATOM 0 HD23 LEU A 27 36.717 11.027 5.784 1.00 0.00 H new ATOM 415 N ARG A 28 34.596 13.806 2.023 1.00 0.00 N ATOM 416 CA ARG A 28 34.019 13.997 0.698 1.00 0.00 C ATOM 417 C ARG A 28 33.610 15.451 0.488 1.00 0.00 C ATOM 418 O ARG A 28 34.271 16.194 -0.239 1.00 0.00 O ATOM 419 CB ARG A 28 32.808 13.082 0.509 1.00 0.00 C ATOM 420 CG ARG A 28 32.531 12.730 -0.944 1.00 0.00 C ATOM 421 CD ARG A 28 31.659 11.489 -1.060 1.00 0.00 C ATOM 422 NE ARG A 28 30.994 11.407 -2.357 1.00 0.00 N ATOM 423 CZ ARG A 28 30.108 10.468 -2.671 1.00 0.00 C ATOM 424 NH1 ARG A 28 29.784 9.536 -1.786 1.00 0.00 N ATOM 425 NH2 ARG A 28 29.546 10.460 -3.872 1.00 0.00 N ATOM 0 H ARG A 28 35.547 13.436 2.020 1.00 0.00 H new ATOM 0 HA ARG A 28 34.778 13.741 -0.042 1.00 0.00 H new ATOM 0 HB2 ARG A 28 32.966 12.163 1.073 1.00 0.00 H new ATOM 0 HB3 ARG A 28 31.928 13.567 0.931 1.00 0.00 H new ATOM 0 HG2 ARG A 28 32.039 13.569 -1.435 1.00 0.00 H new ATOM 0 HG3 ARG A 28 33.474 12.564 -1.465 1.00 0.00 H new ATOM 0 HD2 ARG A 28 32.272 10.600 -0.910 1.00 0.00 H new ATOM 0 HD3 ARG A 28 30.910 11.497 -0.268 1.00 0.00 H new ATOM 0 HE ARG A 28 31.222 12.109 -3.061 1.00 0.00 H new ATOM 0 HH11 ARG A 28 30.215 9.539 -0.862 1.00 0.00 H new ATOM 0 HH12 ARG A 28 29.104 8.816 -2.029 1.00 0.00 H new ATOM 0 HH21 ARG A 28 29.794 11.175 -4.556 1.00 0.00 H new ATOM 0 HH22 ARG A 28 28.866 9.739 -4.112 1.00 0.00 H new TER 439 ARG A 28