USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 233 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 MET CE :methyl -135:sc= 0 (180deg=-0.134) USER MOD Single : A 1 MET N :NH3+ -161:sc= -0.0693 (180deg=-0.566) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= -0.0923 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 59:sc= 1.15 USER MOD Single : A 25 LYS NZ :NH3+ -160:sc= -0.08 (180deg=-0.593) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.428 2.641 0.320 1.00 1.00 N ATOM 2 CA MET A 1 11.972 3.769 -0.540 1.00 1.00 C ATOM 3 C MET A 1 11.071 4.688 0.286 1.00 1.00 C ATOM 4 O MET A 1 10.237 4.220 1.061 1.00 1.00 O ATOM 5 CB MET A 1 11.193 3.206 -1.742 1.00 1.00 C ATOM 6 CG MET A 1 12.094 2.291 -2.597 1.00 1.00 C ATOM 7 SD MET A 1 13.456 3.237 -3.351 1.00 1.00 S ATOM 8 CE MET A 1 12.541 4.087 -4.672 1.00 1.00 C ATOM 0 H1 MET A 1 13.269 2.200 -0.103 1.00 1.00 H new ATOM 0 H2 MET A 1 12.665 3.000 1.267 1.00 1.00 H new ATOM 0 H3 MET A 1 11.669 1.935 0.397 1.00 1.00 H new ATOM 0 HA MET A 1 12.829 4.336 -0.905 1.00 1.00 H new ATOM 0 HB2 MET A 1 10.327 2.645 -1.390 1.00 1.00 H new ATOM 0 HB3 MET A 1 10.815 4.026 -2.353 1.00 1.00 H new ATOM 0 HG2 MET A 1 12.501 1.493 -1.976 1.00 1.00 H new ATOM 0 HG3 MET A 1 11.500 1.816 -3.378 1.00 1.00 H new ATOM 0 HE1 MET A 1 13.106 4.028 -5.602 1.00 1.00 H new ATOM 0 HE2 MET A 1 11.570 3.610 -4.807 1.00 1.00 H new ATOM 0 HE3 MET A 1 12.397 5.133 -4.400 1.00 1.00 H new ATOM 20 N LYS A 2 11.248 5.999 0.115 1.00 1.00 N ATOM 21 CA LYS A 2 10.449 6.981 0.851 1.00 1.00 C ATOM 22 C LYS A 2 8.991 6.928 0.388 1.00 1.00 C ATOM 23 O LYS A 2 8.714 6.828 -0.806 1.00 1.00 O ATOM 24 CB LYS A 2 11.017 8.393 0.606 1.00 1.00 C ATOM 25 CG LYS A 2 12.436 8.493 1.186 1.00 1.00 C ATOM 26 CD LYS A 2 13.004 9.898 0.935 1.00 1.00 C ATOM 27 CE LYS A 2 14.415 10.002 1.525 1.00 1.00 C ATOM 28 NZ LYS A 2 14.959 11.366 1.271 1.00 1.00 N ATOM 0 H LYS A 2 11.933 6.404 -0.523 1.00 1.00 H new ATOM 0 HA LYS A 2 10.491 6.748 1.915 1.00 1.00 H new ATOM 0 HB2 LYS A 2 11.036 8.607 -0.463 1.00 1.00 H new ATOM 0 HB3 LYS A 2 10.372 9.140 1.069 1.00 1.00 H new ATOM 0 HG2 LYS A 2 12.417 8.284 2.256 1.00 1.00 H new ATOM 0 HG3 LYS A 2 13.080 7.743 0.727 1.00 1.00 H new ATOM 0 HD2 LYS A 2 13.032 10.103 -0.135 1.00 1.00 H new ATOM 0 HD3 LYS A 2 12.355 10.648 1.387 1.00 1.00 H new ATOM 0 HE2 LYS A 2 14.389 9.803 2.596 1.00 1.00 H new ATOM 0 HE3 LYS A 2 15.065 9.250 1.077 1.00 1.00 H new ATOM 0 HZ1 LYS A 2 15.916 11.438 1.671 1.00 1.00 H new ATOM 0 HZ2 LYS A 2 14.998 11.539 0.246 1.00 1.00 H new ATOM 0 HZ3 LYS A 2 14.343 12.074 1.718 1.00 1.00 H new ATOM 42 N PHE A 3 8.062 7.007 1.343 1.00 1.00 N ATOM 43 CA PHE A 3 6.634 6.980 1.025 1.00 1.00 C ATOM 44 C PHE A 3 6.273 8.199 0.181 1.00 1.00 C ATOM 45 O PHE A 3 5.290 8.194 -0.561 1.00 1.00 O ATOM 46 CB PHE A 3 5.807 6.978 2.317 1.00 1.00 C ATOM 47 CG PHE A 3 6.162 5.748 3.152 1.00 1.00 C ATOM 48 CD1 PHE A 3 5.574 4.505 2.859 1.00 1.00 C ATOM 49 CD2 PHE A 3 7.081 5.845 4.215 1.00 1.00 C ATOM 50 CE1 PHE A 3 5.899 3.376 3.620 1.00 1.00 C ATOM 51 CE2 PHE A 3 7.401 4.712 4.972 1.00 1.00 C ATOM 52 CZ PHE A 3 6.812 3.480 4.675 1.00 1.00 C ATOM 0 H PHE A 3 8.272 7.090 2.338 1.00 1.00 H new ATOM 0 HA PHE A 3 6.412 6.073 0.462 1.00 1.00 H new ATOM 0 HB2 PHE A 3 6.003 7.886 2.887 1.00 1.00 H new ATOM 0 HB3 PHE A 3 4.743 6.974 2.080 1.00 1.00 H new ATOM 0 HD1 PHE A 3 4.870 4.421 2.045 1.00 1.00 H new ATOM 0 HD2 PHE A 3 7.539 6.795 4.446 1.00 1.00 H new ATOM 0 HE1 PHE A 3 5.444 2.423 3.392 1.00 1.00 H new ATOM 0 HE2 PHE A 3 8.105 4.790 5.788 1.00 1.00 H new ATOM 0 HZ PHE A 3 7.062 2.607 5.260 1.00 1.00 H new ATOM 62 N TYR A 4 7.092 9.237 0.304 1.00 1.00 N ATOM 63 CA TYR A 4 6.904 10.475 -0.434 1.00 1.00 C ATOM 64 C TYR A 4 6.974 10.204 -1.945 1.00 1.00 C ATOM 65 O TYR A 4 6.177 10.740 -2.716 1.00 1.00 O ATOM 66 CB TYR A 4 7.992 11.486 0.050 1.00 1.00 C ATOM 67 CG TYR A 4 8.310 12.533 -1.018 1.00 1.00 C ATOM 68 CD1 TYR A 4 9.225 12.214 -2.029 1.00 1.00 C ATOM 69 CD2 TYR A 4 7.697 13.795 -1.002 1.00 1.00 C ATOM 70 CE1 TYR A 4 9.532 13.149 -3.020 1.00 1.00 C ATOM 71 CE2 TYR A 4 8.005 14.733 -1.996 1.00 1.00 C ATOM 72 CZ TYR A 4 8.923 14.411 -3.005 1.00 1.00 C ATOM 73 OH TYR A 4 9.225 15.335 -3.984 1.00 1.00 O ATOM 0 H TYR A 4 7.905 9.241 0.920 1.00 1.00 H new ATOM 0 HA TYR A 4 5.920 10.905 -0.247 1.00 1.00 H new ATOM 0 HB2 TYR A 4 7.648 11.984 0.956 1.00 1.00 H new ATOM 0 HB3 TYR A 4 8.901 10.944 0.310 1.00 1.00 H new ATOM 0 HD1 TYR A 4 9.695 11.242 -2.042 1.00 1.00 H new ATOM 0 HD2 TYR A 4 6.989 14.043 -0.225 1.00 1.00 H new ATOM 0 HE1 TYR A 4 10.239 12.899 -3.798 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.535 15.705 -1.985 1.00 1.00 H new ATOM 0 HH TYR A 4 8.715 16.157 -3.826 1.00 1.00 H new ATOM 83 N THR A 5 7.936 9.386 -2.359 1.00 1.00 N ATOM 84 CA THR A 5 8.105 9.071 -3.776 1.00 1.00 C ATOM 85 C THR A 5 6.860 8.379 -4.344 1.00 1.00 C ATOM 86 O THR A 5 6.367 8.760 -5.404 1.00 1.00 O ATOM 87 CB THR A 5 9.345 8.171 -3.953 1.00 1.00 C ATOM 88 OG1 THR A 5 10.449 8.769 -3.289 1.00 1.00 O ATOM 89 CG2 THR A 5 9.680 7.998 -5.441 1.00 1.00 C ATOM 0 H THR A 5 8.607 8.931 -1.740 1.00 1.00 H new ATOM 0 HA THR A 5 8.245 10.001 -4.326 1.00 1.00 H new ATOM 0 HB THR A 5 9.134 7.190 -3.527 1.00 1.00 H new ATOM 0 HG1 THR A 5 11.241 8.202 -3.395 1.00 1.00 H new ATOM 0 HG21 THR A 5 10.558 7.360 -5.545 1.00 1.00 H new ATOM 0 HG22 THR A 5 8.835 7.538 -5.953 1.00 1.00 H new ATOM 0 HG23 THR A 5 9.886 8.973 -5.883 1.00 1.00 H new ATOM 97 N ILE A 6 6.348 7.370 -3.633 1.00 1.00 N ATOM 98 CA ILE A 6 5.153 6.648 -4.087 1.00 1.00 C ATOM 99 C ILE A 6 3.963 7.611 -4.077 1.00 1.00 C ATOM 100 O ILE A 6 3.154 7.625 -5.004 1.00 1.00 O ATOM 101 CB ILE A 6 4.869 5.403 -3.176 1.00 1.00 C ATOM 102 CG1 ILE A 6 6.006 4.312 -3.340 1.00 1.00 C ATOM 103 CG2 ILE A 6 3.493 4.765 -3.552 1.00 1.00 C ATOM 104 CD1 ILE A 6 7.174 4.561 -2.373 1.00 1.00 C ATOM 0 H ILE A 6 6.736 7.036 -2.751 1.00 1.00 H new ATOM 0 HA ILE A 6 5.316 6.279 -5.099 1.00 1.00 H new ATOM 0 HB ILE A 6 4.849 5.743 -2.140 1.00 1.00 H new ATOM 0 HG12 ILE A 6 5.589 3.321 -3.160 1.00 1.00 H new ATOM 0 HG13 ILE A 6 6.374 4.321 -4.366 1.00 1.00 H new ATOM 0 HG21 ILE A 6 3.306 3.902 -2.914 1.00 1.00 H new ATOM 0 HG22 ILE A 6 2.700 5.500 -3.410 1.00 1.00 H new ATOM 0 HG23 ILE A 6 3.512 4.448 -4.595 1.00 1.00 H new ATOM 0 HD11 ILE A 6 7.934 3.793 -2.515 1.00 1.00 H new ATOM 0 HD12 ILE A 6 7.608 5.541 -2.571 1.00 1.00 H new ATOM 0 HD13 ILE A 6 6.810 4.526 -1.346 1.00 1.00 H new ATOM 116 N LYS A 7 3.865 8.401 -3.013 1.00 1.00 N ATOM 117 CA LYS A 7 2.769 9.355 -2.874 1.00 1.00 C ATOM 118 C LYS A 7 2.760 10.355 -4.025 1.00 1.00 C ATOM 119 O LYS A 7 1.729 10.571 -4.661 1.00 1.00 O ATOM 120 CB LYS A 7 2.934 10.100 -1.534 1.00 1.00 C ATOM 121 CG LYS A 7 1.812 11.139 -1.327 1.00 1.00 C ATOM 122 CD LYS A 7 1.947 11.791 0.056 1.00 1.00 C ATOM 123 CE LYS A 7 0.835 12.830 0.250 1.00 1.00 C ATOM 124 NZ LYS A 7 0.965 13.448 1.601 1.00 1.00 N ATOM 0 H LYS A 7 4.527 8.400 -2.237 1.00 1.00 H new ATOM 0 HA LYS A 7 1.822 8.816 -2.895 1.00 1.00 H new ATOM 0 HB2 LYS A 7 2.924 9.383 -0.713 1.00 1.00 H new ATOM 0 HB3 LYS A 7 3.903 10.599 -1.510 1.00 1.00 H new ATOM 0 HG2 LYS A 7 1.864 11.902 -2.104 1.00 1.00 H new ATOM 0 HG3 LYS A 7 0.838 10.657 -1.417 1.00 1.00 H new ATOM 0 HD2 LYS A 7 1.887 11.030 0.834 1.00 1.00 H new ATOM 0 HD3 LYS A 7 2.923 12.267 0.150 1.00 1.00 H new ATOM 0 HE2 LYS A 7 0.901 13.598 -0.521 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -0.142 12.357 0.147 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 0.212 14.153 1.734 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 0.882 12.710 2.330 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 1.892 13.912 1.683 1.00 1.00 H new ATOM 138 N LEU A 8 3.908 10.977 -4.278 1.00 1.00 N ATOM 139 CA LEU A 8 4.009 11.968 -5.345 1.00 1.00 C ATOM 140 C LEU A 8 3.797 11.295 -6.689 1.00 1.00 C ATOM 141 O LEU A 8 3.104 11.806 -7.558 1.00 1.00 O ATOM 142 CB LEU A 8 5.383 12.678 -5.297 1.00 1.00 C ATOM 143 CG LEU A 8 5.361 14.001 -6.131 1.00 1.00 C ATOM 144 CD1 LEU A 8 4.443 15.090 -5.477 1.00 1.00 C ATOM 145 CD2 LEU A 8 6.795 14.547 -6.266 1.00 1.00 C ATOM 0 H LEU A 8 4.774 10.815 -3.764 1.00 1.00 H new ATOM 0 HA LEU A 8 3.236 12.723 -5.204 1.00 1.00 H new ATOM 0 HB2 LEU A 8 5.645 12.901 -4.263 1.00 1.00 H new ATOM 0 HB3 LEU A 8 6.154 12.012 -5.685 1.00 1.00 H new ATOM 0 HG LEU A 8 4.952 13.769 -7.114 1.00 1.00 H new ATOM 0 HD11 LEU A 8 4.457 15.992 -6.088 1.00 1.00 H new ATOM 0 HD12 LEU A 8 3.423 14.713 -5.409 1.00 1.00 H new ATOM 0 HD13 LEU A 8 4.811 15.323 -4.478 1.00 1.00 H new ATOM 0 HD21 LEU A 8 6.780 15.469 -6.847 1.00 1.00 H new ATOM 0 HD22 LEU A 8 7.202 14.749 -5.275 1.00 1.00 H new ATOM 0 HD23 LEU A 8 7.419 13.810 -6.771 1.00 1.00 H new ATOM 157 N ALA A 9 4.395 10.127 -6.849 1.00 1.00 N ATOM 158 CA ALA A 9 4.258 9.381 -8.096 1.00 1.00 C ATOM 159 C ALA A 9 2.777 9.198 -8.429 1.00 1.00 C ATOM 160 O ALA A 9 2.350 9.363 -9.571 1.00 1.00 O ATOM 161 CB ALA A 9 4.934 8.010 -7.972 1.00 1.00 C ATOM 0 H ALA A 9 4.975 9.675 -6.142 1.00 1.00 H new ATOM 0 HA ALA A 9 4.742 9.941 -8.896 1.00 1.00 H new ATOM 0 HB1 ALA A 9 4.824 7.464 -8.909 1.00 1.00 H new ATOM 0 HB2 ALA A 9 5.993 8.145 -7.753 1.00 1.00 H new ATOM 0 HB3 ALA A 9 4.466 7.445 -7.166 1.00 1.00 H new ATOM 167 N LYS A 10 2.007 8.885 -7.392 1.00 1.00 N ATOM 168 CA LYS A 10 0.564 8.705 -7.512 1.00 1.00 C ATOM 169 C LYS A 10 -0.106 10.042 -7.853 1.00 1.00 C ATOM 170 O LYS A 10 -1.030 10.096 -8.664 1.00 1.00 O ATOM 171 CB LYS A 10 0.030 8.132 -6.175 1.00 1.00 C ATOM 172 CG LYS A 10 -1.360 7.489 -6.351 1.00 1.00 C ATOM 173 CD LYS A 10 -1.849 6.867 -5.017 1.00 1.00 C ATOM 174 CE LYS A 10 -0.974 5.658 -4.582 1.00 1.00 C ATOM 175 NZ LYS A 10 -1.748 4.829 -3.614 1.00 1.00 N ATOM 0 H LYS A 10 2.364 8.749 -6.446 1.00 1.00 H new ATOM 0 HA LYS A 10 0.333 8.008 -8.318 1.00 1.00 H new ATOM 0 HB2 LYS A 10 0.730 7.390 -5.791 1.00 1.00 H new ATOM 0 HB3 LYS A 10 -0.028 8.929 -5.434 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -2.073 8.240 -6.691 1.00 1.00 H new ATOM 0 HG3 LYS A 10 -1.315 6.720 -7.122 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -1.832 7.626 -4.235 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -2.885 6.544 -5.126 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -0.695 5.062 -5.451 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -0.048 6.007 -4.124 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -1.172 4.016 -3.315 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -1.993 5.404 -2.783 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -2.619 4.488 -4.068 1.00 1.00 H new ATOM 189 N PHE A 11 0.376 11.120 -7.223 1.00 1.00 N ATOM 190 CA PHE A 11 -0.173 12.458 -7.461 1.00 1.00 C ATOM 191 C PHE A 11 -0.005 12.825 -8.932 1.00 1.00 C ATOM 192 O PHE A 11 -0.965 13.182 -9.608 1.00 1.00 O ATOM 193 CB PHE A 11 0.569 13.463 -6.560 1.00 1.00 C ATOM 194 CG PHE A 11 -0.031 14.867 -6.651 1.00 1.00 C ATOM 195 CD1 PHE A 11 -1.335 15.098 -6.183 1.00 1.00 C ATOM 196 CD2 PHE A 11 0.718 15.945 -7.178 1.00 1.00 C ATOM 197 CE1 PHE A 11 -1.887 16.385 -6.242 1.00 1.00 C ATOM 198 CE2 PHE A 11 0.160 17.228 -7.230 1.00 1.00 C ATOM 199 CZ PHE A 11 -1.140 17.447 -6.764 1.00 1.00 C ATOM 0 H PHE A 11 1.141 11.092 -6.549 1.00 1.00 H new ATOM 0 HA PHE A 11 -1.236 12.480 -7.222 1.00 1.00 H new ATOM 0 HB2 PHE A 11 0.532 13.119 -5.526 1.00 1.00 H new ATOM 0 HB3 PHE A 11 1.620 13.499 -6.846 1.00 1.00 H new ATOM 0 HD1 PHE A 11 -1.914 14.282 -5.777 1.00 1.00 H new ATOM 0 HD2 PHE A 11 1.722 15.778 -7.541 1.00 1.00 H new ATOM 0 HE1 PHE A 11 -2.891 16.557 -5.884 1.00 1.00 H new ATOM 0 HE2 PHE A 11 0.735 18.050 -7.631 1.00 1.00 H new ATOM 0 HZ PHE A 11 -1.568 18.437 -6.807 1.00 1.00 H new ATOM 209 N LEU A 12 1.222 12.689 -9.426 1.00 1.00 N ATOM 210 CA LEU A 12 1.513 12.966 -10.838 1.00 1.00 C ATOM 211 C LEU A 12 0.830 11.932 -11.731 1.00 1.00 C ATOM 212 O LEU A 12 0.311 12.261 -12.791 1.00 1.00 O ATOM 213 CB LEU A 12 3.034 12.922 -11.098 1.00 1.00 C ATOM 214 CG LEU A 12 3.801 13.860 -10.136 1.00 1.00 C ATOM 215 CD1 LEU A 12 5.314 13.719 -10.393 1.00 1.00 C ATOM 216 CD2 LEU A 12 3.372 15.334 -10.330 1.00 1.00 C ATOM 0 H LEU A 12 2.029 12.391 -8.878 1.00 1.00 H new ATOM 0 HA LEU A 12 1.135 13.961 -11.070 1.00 1.00 H new ATOM 0 HB2 LEU A 12 3.395 11.901 -10.977 1.00 1.00 H new ATOM 0 HB3 LEU A 12 3.236 13.212 -12.129 1.00 1.00 H new ATOM 0 HG LEU A 12 3.567 13.574 -9.111 1.00 1.00 H new ATOM 0 HD11 LEU A 12 5.861 14.378 -9.718 1.00 1.00 H new ATOM 0 HD12 LEU A 12 5.618 12.687 -10.218 1.00 1.00 H new ATOM 0 HD13 LEU A 12 5.535 13.993 -11.425 1.00 1.00 H new ATOM 0 HD21 LEU A 12 3.928 15.969 -9.640 1.00 1.00 H new ATOM 0 HD22 LEU A 12 3.581 15.642 -11.355 1.00 1.00 H new ATOM 0 HD23 LEU A 12 2.305 15.431 -10.132 1.00 1.00 H new ATOM 228 N GLY A 13 0.869 10.674 -11.298 1.00 1.00 N ATOM 229 CA GLY A 13 0.286 9.578 -12.068 1.00 1.00 C ATOM 230 C GLY A 13 -1.220 9.725 -12.236 1.00 1.00 C ATOM 231 O GLY A 13 -1.825 9.062 -13.079 1.00 1.00 O ATOM 0 H GLY A 13 1.298 10.388 -10.418 1.00 1.00 H new ATOM 0 HA2 GLY A 13 0.756 9.537 -13.050 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.503 8.632 -11.571 1.00 1.00 H new ATOM 235 N GLY A 14 -1.831 10.599 -11.443 1.00 1.00 N ATOM 236 CA GLY A 14 -3.277 10.849 -11.540 1.00 1.00 C ATOM 237 C GLY A 14 -3.513 12.016 -12.489 1.00 1.00 C ATOM 238 O GLY A 14 -4.396 11.978 -13.347 1.00 1.00 O ATOM 0 H GLY A 14 -1.355 11.148 -10.726 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -3.790 9.958 -11.903 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -3.687 11.075 -10.556 1.00 1.00 H new ATOM 242 N ILE A 15 -2.696 13.052 -12.317 1.00 1.00 N ATOM 243 CA ILE A 15 -2.761 14.265 -13.133 1.00 1.00 C ATOM 244 C ILE A 15 -2.225 14.010 -14.537 1.00 1.00 C ATOM 245 O ILE A 15 -2.643 14.674 -15.486 1.00 1.00 O ATOM 246 CB ILE A 15 -1.940 15.384 -12.449 1.00 1.00 C ATOM 247 CG1 ILE A 15 -2.503 15.646 -11.022 1.00 1.00 C ATOM 248 CG2 ILE A 15 -1.999 16.694 -13.283 1.00 1.00 C ATOM 249 CD1 ILE A 15 -1.528 16.519 -10.229 1.00 1.00 C ATOM 0 H ILE A 15 -1.966 13.075 -11.605 1.00 1.00 H new ATOM 0 HA ILE A 15 -3.803 14.572 -13.221 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.901 15.062 -12.380 1.00 1.00 H new ATOM 0 HG12 ILE A 15 -3.473 16.138 -11.089 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -2.661 14.700 -10.505 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -1.416 17.469 -12.785 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -1.588 16.512 -14.276 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -3.035 17.021 -13.373 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -1.929 16.698 -9.231 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -0.567 16.010 -10.148 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -1.392 17.471 -10.742 1.00 1.00 H new ATOM 261 N VAL A 16 -1.271 13.081 -14.679 1.00 1.00 N ATOM 262 CA VAL A 16 -0.685 12.822 -15.999 1.00 1.00 C ATOM 263 C VAL A 16 -1.798 12.464 -16.991 1.00 1.00 C ATOM 264 O VAL A 16 -1.827 12.937 -18.126 1.00 1.00 O ATOM 265 CB VAL A 16 0.371 11.678 -15.921 1.00 1.00 C ATOM 266 CG1 VAL A 16 -0.300 10.312 -15.659 1.00 1.00 C ATOM 267 CG2 VAL A 16 1.169 11.609 -17.236 1.00 1.00 C ATOM 0 H VAL A 16 -0.897 12.511 -13.920 1.00 1.00 H new ATOM 0 HA VAL A 16 -0.175 13.722 -16.343 1.00 1.00 H new ATOM 0 HB VAL A 16 1.042 11.899 -15.091 1.00 1.00 H new ATOM 0 HG11 VAL A 16 0.463 9.535 -15.610 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -0.842 10.348 -14.714 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -0.995 10.087 -16.468 1.00 1.00 H new ATOM 0 HG21 VAL A 16 1.905 10.807 -17.173 1.00 1.00 H new ATOM 0 HG22 VAL A 16 0.489 11.413 -18.065 1.00 1.00 H new ATOM 0 HG23 VAL A 16 1.679 12.558 -17.402 1.00 1.00 H new ATOM 277 N ARG A 17 -2.716 11.629 -16.518 1.00 1.00 N ATOM 278 CA ARG A 17 -3.860 11.192 -17.306 1.00 1.00 C ATOM 279 C ARG A 17 -4.778 12.401 -17.570 1.00 1.00 C ATOM 280 O ARG A 17 -5.305 12.579 -18.668 1.00 1.00 O ATOM 281 CB ARG A 17 -4.600 10.066 -16.511 1.00 1.00 C ATOM 282 CG ARG A 17 -5.237 9.011 -17.447 1.00 1.00 C ATOM 283 CD ARG A 17 -6.262 9.658 -18.393 1.00 1.00 C ATOM 284 NE ARG A 17 -7.006 8.614 -19.108 1.00 1.00 N ATOM 285 CZ ARG A 17 -7.973 7.900 -18.520 1.00 1.00 C ATOM 286 NH1 ARG A 17 -8.285 8.116 -17.269 1.00 1.00 N ATOM 287 NH2 ARG A 17 -8.607 6.982 -19.198 1.00 1.00 N ATOM 0 H ARG A 17 -2.687 11.236 -15.577 1.00 1.00 H new ATOM 0 HA ARG A 17 -3.549 10.791 -18.271 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -3.896 9.575 -15.839 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -5.376 10.513 -15.889 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -4.458 8.520 -18.030 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -5.724 8.239 -16.852 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -6.950 10.284 -17.825 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -5.754 10.308 -19.105 1.00 1.00 H new ATOM 0 HE ARG A 17 -6.779 8.427 -20.085 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -7.791 8.832 -16.736 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -9.023 7.569 -16.826 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -8.365 6.810 -20.174 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -9.344 6.437 -18.752 1.00 1.00 H new ATOM 301 N ALA A 18 -4.964 13.228 -16.539 1.00 1.00 N ATOM 302 CA ALA A 18 -5.826 14.406 -16.648 1.00 1.00 C ATOM 303 C ALA A 18 -5.356 15.348 -17.758 1.00 1.00 C ATOM 304 O ALA A 18 -6.169 15.909 -18.490 1.00 1.00 O ATOM 305 CB ALA A 18 -5.857 15.162 -15.310 1.00 1.00 C ATOM 0 H ALA A 18 -4.531 13.104 -15.624 1.00 1.00 H new ATOM 0 HA ALA A 18 -6.828 14.059 -16.899 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -6.501 16.037 -15.401 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -6.244 14.506 -14.530 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -4.848 15.480 -15.048 1.00 1.00 H new ATOM 311 N MET A 19 -4.044 15.524 -17.871 1.00 1.00 N ATOM 312 CA MET A 19 -3.474 16.404 -18.878 1.00 1.00 C ATOM 313 C MET A 19 -3.846 15.929 -20.282 1.00 1.00 C ATOM 314 O MET A 19 -4.415 16.676 -21.078 1.00 1.00 O ATOM 315 CB MET A 19 -1.945 16.368 -18.714 1.00 1.00 C ATOM 316 CG MET A 19 -1.507 17.196 -17.497 1.00 1.00 C ATOM 317 SD MET A 19 0.293 17.106 -17.324 1.00 1.00 S ATOM 318 CE MET A 19 0.481 18.456 -16.132 1.00 1.00 C ATOM 0 H MET A 19 -3.355 15.066 -17.274 1.00 1.00 H new ATOM 0 HA MET A 19 -3.860 17.415 -18.749 1.00 1.00 H new ATOM 0 HB2 MET A 19 -1.612 15.337 -18.597 1.00 1.00 H new ATOM 0 HB3 MET A 19 -1.469 16.757 -19.614 1.00 1.00 H new ATOM 0 HG2 MET A 19 -1.820 18.233 -17.617 1.00 1.00 H new ATOM 0 HG3 MET A 19 -1.989 16.820 -16.595 1.00 1.00 H new ATOM 0 HE1 MET A 19 1.535 18.576 -15.882 1.00 1.00 H new ATOM 0 HE2 MET A 19 0.104 19.381 -16.568 1.00 1.00 H new ATOM 0 HE3 MET A 19 -0.083 18.224 -15.228 1.00 1.00 H new ATOM 328 N LEU A 20 -3.525 14.676 -20.563 1.00 1.00 N ATOM 329 CA LEU A 20 -3.827 14.080 -21.861 1.00 1.00 C ATOM 330 C LEU A 20 -5.337 14.051 -22.055 1.00 1.00 C ATOM 331 O LEU A 20 -5.857 14.347 -23.130 1.00 1.00 O ATOM 332 CB LEU A 20 -3.286 12.643 -21.904 1.00 1.00 C ATOM 333 CG LEU A 20 -1.737 12.608 -21.814 1.00 1.00 C ATOM 334 CD1 LEU A 20 -1.270 11.141 -21.703 1.00 1.00 C ATOM 335 CD2 LEU A 20 -1.084 13.274 -23.055 1.00 1.00 C ATOM 0 H LEU A 20 -3.055 14.049 -19.911 1.00 1.00 H new ATOM 0 HA LEU A 20 -3.361 14.668 -22.651 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -3.711 12.070 -21.080 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -3.608 12.161 -22.827 1.00 1.00 H new ATOM 0 HG LEU A 20 -1.428 13.168 -20.932 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -0.182 11.109 -21.639 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -1.699 10.689 -20.809 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -1.598 10.587 -22.582 1.00 1.00 H new ATOM 0 HD21 LEU A 20 0.001 13.233 -22.961 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -1.391 12.743 -23.956 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -1.404 14.314 -23.120 1.00 1.00 H new ATOM 347 N GLY A 21 -6.024 13.699 -20.984 1.00 1.00 N ATOM 348 CA GLY A 21 -7.482 13.634 -20.994 1.00 1.00 C ATOM 349 C GLY A 21 -8.063 15.023 -21.200 1.00 1.00 C ATOM 350 O GLY A 21 -9.163 15.183 -21.729 1.00 1.00 O ATOM 0 H GLY A 21 -5.598 13.452 -20.091 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -7.819 12.968 -21.789 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -7.842 13.216 -20.054 1.00 1.00 H new ATOM 354 N SER A 22 -7.302 16.032 -20.766 1.00 1.00 N ATOM 355 CA SER A 22 -7.718 17.439 -20.883 1.00 1.00 C ATOM 356 C SER A 22 -7.348 18.005 -22.258 1.00 1.00 C ATOM 357 O SER A 22 -7.832 19.066 -22.647 1.00 1.00 O ATOM 358 CB SER A 22 -7.044 18.261 -19.771 1.00 1.00 C ATOM 359 OG SER A 22 -7.616 17.904 -18.519 1.00 1.00 O ATOM 0 H SER A 22 -6.390 15.903 -20.328 1.00 1.00 H new ATOM 0 HA SER A 22 -8.801 17.498 -20.776 1.00 1.00 H new ATOM 0 HB2 SER A 22 -5.970 18.073 -19.762 1.00 1.00 H new ATOM 0 HB3 SER A 22 -7.179 19.327 -19.956 1.00 1.00 H new ATOM 0 HG SER A 22 -7.485 16.946 -18.361 1.00 1.00 H new ATOM 365 N PHE A 23 -6.486 17.294 -22.991 1.00 1.00 N ATOM 366 CA PHE A 23 -6.061 17.743 -24.324 1.00 1.00 C ATOM 367 C PHE A 23 -7.172 17.491 -25.343 1.00 1.00 C ATOM 368 O PHE A 23 -6.942 16.953 -26.426 1.00 1.00 O ATOM 369 CB PHE A 23 -4.784 16.998 -24.738 1.00 1.00 C ATOM 370 CG PHE A 23 -4.280 17.514 -26.090 1.00 1.00 C ATOM 371 CD1 PHE A 23 -3.763 18.815 -26.182 1.00 1.00 C ATOM 372 CD2 PHE A 23 -4.332 16.706 -27.244 1.00 1.00 C ATOM 373 CE1 PHE A 23 -3.300 19.304 -27.411 1.00 1.00 C ATOM 374 CE2 PHE A 23 -3.867 17.200 -28.469 1.00 1.00 C ATOM 375 CZ PHE A 23 -3.352 18.496 -28.552 1.00 1.00 C ATOM 0 H PHE A 23 -6.071 16.413 -22.689 1.00 1.00 H new ATOM 0 HA PHE A 23 -5.855 18.813 -24.291 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -4.013 17.134 -23.979 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -4.983 15.928 -24.801 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -3.722 19.441 -25.303 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -4.731 15.704 -27.183 1.00 1.00 H new ATOM 0 HE1 PHE A 23 -2.902 20.306 -27.477 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -3.907 16.578 -29.351 1.00 1.00 H new ATOM 0 HZ PHE A 23 -2.994 18.875 -29.498 1.00 1.00 H new ATOM 385 N ARG A 24 -8.378 17.892 -24.980 1.00 1.00 N ATOM 386 CA ARG A 24 -9.543 17.723 -25.849 1.00 1.00 C ATOM 387 C ARG A 24 -9.309 18.384 -27.215 1.00 1.00 C ATOM 388 O ARG A 24 -8.208 18.847 -27.510 1.00 1.00 O ATOM 389 CB ARG A 24 -10.785 18.331 -25.169 1.00 1.00 C ATOM 390 CG ARG A 24 -10.511 19.798 -24.783 1.00 1.00 C ATOM 391 CD ARG A 24 -11.759 20.405 -24.126 1.00 1.00 C ATOM 392 NE ARG A 24 -12.880 20.411 -25.077 1.00 1.00 N ATOM 393 CZ ARG A 24 -13.016 21.357 -26.015 1.00 1.00 C ATOM 394 NH1 ARG A 24 -12.139 22.322 -26.111 1.00 1.00 N ATOM 395 NH2 ARG A 24 -14.028 21.315 -26.838 1.00 1.00 N ATOM 0 H ARG A 24 -8.582 18.339 -24.086 1.00 1.00 H new ATOM 0 HA ARG A 24 -9.705 16.658 -26.014 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -11.641 18.277 -25.842 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -11.042 17.755 -24.280 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -9.665 19.851 -24.097 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -10.240 20.372 -25.669 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -12.028 19.831 -23.239 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -11.547 21.422 -23.796 1.00 1.00 H new ATOM 0 HE ARG A 24 -13.578 19.669 -25.020 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -11.347 22.357 -25.470 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -12.247 23.040 -26.827 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -14.713 20.563 -26.766 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -14.134 22.034 -27.553 1.00 1.00 H new ATOM 409 N LYS A 25 -10.356 18.421 -28.037 1.00 1.00 N ATOM 410 CA LYS A 25 -10.264 19.025 -29.366 1.00 1.00 C ATOM 411 C LYS A 25 -10.028 20.531 -29.238 1.00 1.00 C ATOM 412 O LYS A 25 -10.568 21.178 -28.341 1.00 1.00 O ATOM 413 CB LYS A 25 -11.568 18.769 -30.142 1.00 1.00 C ATOM 414 CG LYS A 25 -11.753 17.260 -30.371 1.00 1.00 C ATOM 415 CD LYS A 25 -13.063 17.007 -31.132 1.00 1.00 C ATOM 416 CE LYS A 25 -13.263 15.501 -31.337 1.00 1.00 C ATOM 417 NZ LYS A 25 -12.126 14.952 -32.128 1.00 1.00 N ATOM 0 H LYS A 25 -11.275 18.042 -27.808 1.00 1.00 H new ATOM 0 HA LYS A 25 -9.429 18.577 -29.905 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -12.416 19.168 -29.586 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -11.540 19.290 -31.099 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -10.910 16.863 -30.937 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -11.770 16.737 -29.415 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -13.903 17.422 -30.576 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -13.038 17.514 -32.096 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -13.326 14.997 -30.373 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -14.204 15.315 -31.855 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -12.405 14.045 -32.554 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -11.870 15.623 -32.880 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -11.308 14.804 -31.503 1.00 1.00 H new ATOM 431 N ASP A 26 -9.215 21.081 -30.140 1.00 1.00 N ATOM 432 CA ASP A 26 -8.911 22.512 -30.120 1.00 1.00 C ATOM 433 C ASP A 26 -10.185 23.344 -30.276 1.00 1.00 C ATOM 434 O ASP A 26 -11.235 22.752 -30.463 1.00 1.00 O ATOM 435 CB ASP A 26 -7.922 22.848 -31.251 1.00 1.00 C ATOM 436 CG ASP A 26 -8.518 22.514 -32.625 1.00 1.00 C ATOM 437 OD1 ASP A 26 -9.600 21.948 -32.670 1.00 1.00 O ATOM 438 OD2 ASP A 26 -7.877 22.831 -33.613 1.00 1.00 O ATOM 0 H ASP A 26 -8.758 20.561 -30.889 1.00 1.00 H new ATOM 0 HA ASP A 26 -8.460 22.756 -29.158 1.00 1.00 H new ATOM 0 HB2 ASP A 26 -7.665 23.906 -31.211 1.00 1.00 H new ATOM 0 HB3 ASP A 26 -6.997 22.289 -31.107 1.00 1.00 H new TER 443 ASP A 26