USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 239 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 SER N :NH3+ -115:sc= 0.052 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00273) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl -152:sc= -0.218 (180deg=-0.92) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 15.337 1.746 3.777 1.00 0.00 N ATOM 2 CA SER A 1 16.141 0.696 3.177 1.00 0.00 C ATOM 3 C SER A 1 16.388 1.005 1.699 1.00 0.00 C ATOM 4 O SER A 1 15.691 1.828 1.108 1.00 0.00 O ATOM 5 CB SER A 1 15.464 -0.669 3.326 1.00 0.00 C ATOM 6 OG SER A 1 16.409 -1.710 3.563 1.00 0.00 O ATOM 0 H1 SER A 1 15.897 2.241 4.500 1.00 0.00 H new ATOM 0 H2 SER A 1 15.044 2.422 3.043 1.00 0.00 H new ATOM 0 H3 SER A 1 14.493 1.328 4.219 1.00 0.00 H new ATOM 0 HA SER A 1 17.097 0.658 3.699 1.00 0.00 H new ATOM 0 HB2 SER A 1 14.751 -0.632 4.149 1.00 0.00 H new ATOM 0 HB3 SER A 1 14.897 -0.893 2.423 1.00 0.00 H new ATOM 0 HG SER A 1 15.938 -2.565 3.654 1.00 0.00 H new ATOM 12 N LEU A 2 17.385 0.329 1.144 1.00 0.00 N ATOM 13 CA LEU A 2 17.733 0.522 -0.253 1.00 0.00 C ATOM 14 C LEU A 2 18.378 -0.755 -0.795 1.00 0.00 C ATOM 15 O LEU A 2 19.521 -0.734 -1.250 1.00 0.00 O ATOM 16 CB LEU A 2 18.604 1.769 -0.421 1.00 0.00 C ATOM 17 CG LEU A 2 18.115 2.796 -1.445 1.00 0.00 C ATOM 18 CD1 LEU A 2 18.354 4.223 -0.949 1.00 0.00 C ATOM 19 CD2 LEU A 2 18.753 2.551 -2.814 1.00 0.00 C ATOM 0 H LEU A 2 17.962 -0.352 1.637 1.00 0.00 H new ATOM 0 HA LEU A 2 16.837 0.704 -0.847 1.00 0.00 H new ATOM 0 HB2 LEU A 2 18.688 2.262 0.547 1.00 0.00 H new ATOM 0 HB3 LEU A 2 19.607 1.452 -0.705 1.00 0.00 H new ATOM 0 HG LEU A 2 17.038 2.673 -1.564 1.00 0.00 H new ATOM 0 HD11 LEU A 2 17.997 4.932 -1.696 1.00 0.00 H new ATOM 0 HD12 LEU A 2 17.815 4.378 -0.014 1.00 0.00 H new ATOM 0 HD13 LEU A 2 19.420 4.377 -0.783 1.00 0.00 H new ATOM 0 HD21 LEU A 2 18.389 3.294 -3.523 1.00 0.00 H new ATOM 0 HD22 LEU A 2 19.837 2.630 -2.730 1.00 0.00 H new ATOM 0 HD23 LEU A 2 18.488 1.554 -3.166 1.00 0.00 H new ATOM 31 N LYS A 3 17.618 -1.839 -0.725 1.00 0.00 N ATOM 32 CA LYS A 3 18.102 -3.123 -1.202 1.00 0.00 C ATOM 33 C LYS A 3 16.913 -3.973 -1.656 1.00 0.00 C ATOM 34 O LYS A 3 16.476 -4.870 -0.936 1.00 0.00 O ATOM 35 CB LYS A 3 18.970 -3.798 -0.139 1.00 0.00 C ATOM 36 CG LYS A 3 20.436 -3.846 -0.577 1.00 0.00 C ATOM 37 CD LYS A 3 21.239 -4.807 0.301 1.00 0.00 C ATOM 38 CE LYS A 3 22.646 -5.018 -0.263 1.00 0.00 C ATOM 39 NZ LYS A 3 23.662 -4.848 0.801 1.00 0.00 N ATOM 0 H LYS A 3 16.671 -1.854 -0.345 1.00 0.00 H new ATOM 0 HA LYS A 3 18.749 -2.988 -2.069 1.00 0.00 H new ATOM 0 HB2 LYS A 3 18.886 -3.255 0.803 1.00 0.00 H new ATOM 0 HB3 LYS A 3 18.608 -4.810 0.043 1.00 0.00 H new ATOM 0 HG2 LYS A 3 20.498 -4.161 -1.619 1.00 0.00 H new ATOM 0 HG3 LYS A 3 20.869 -2.847 -0.520 1.00 0.00 H new ATOM 0 HD2 LYS A 3 21.305 -4.411 1.314 1.00 0.00 H new ATOM 0 HD3 LYS A 3 20.722 -5.764 0.366 1.00 0.00 H new ATOM 0 HE2 LYS A 3 22.726 -6.016 -0.694 1.00 0.00 H new ATOM 0 HE3 LYS A 3 22.832 -4.307 -1.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 24.611 -4.995 0.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 23.596 -3.887 1.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 23.493 -5.543 1.556 1.00 0.00 H new ATOM 53 N GLY A 4 16.425 -3.663 -2.848 1.00 0.00 N ATOM 54 CA GLY A 4 15.297 -4.388 -3.407 1.00 0.00 C ATOM 55 C GLY A 4 14.210 -3.424 -3.887 1.00 0.00 C ATOM 56 O GLY A 4 13.159 -3.304 -3.258 1.00 0.00 O ATOM 0 H GLY A 4 16.790 -2.919 -3.442 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.634 -5.006 -4.239 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.885 -5.062 -2.656 1.00 0.00 H new ATOM 60 N PHE A 5 14.499 -2.762 -4.997 1.00 0.00 N ATOM 61 CA PHE A 5 13.560 -1.812 -5.570 1.00 0.00 C ATOM 62 C PHE A 5 12.145 -2.393 -5.601 1.00 0.00 C ATOM 63 O PHE A 5 11.872 -3.333 -6.344 1.00 0.00 O ATOM 64 CB PHE A 5 14.018 -1.539 -7.003 1.00 0.00 C ATOM 65 CG PHE A 5 13.736 -0.113 -7.484 1.00 0.00 C ATOM 66 CD1 PHE A 5 12.454 0.316 -7.622 1.00 0.00 C ATOM 67 CD2 PHE A 5 14.769 0.723 -7.776 1.00 0.00 C ATOM 68 CE1 PHE A 5 12.192 1.638 -8.069 1.00 0.00 C ATOM 69 CE2 PHE A 5 14.507 2.044 -8.223 1.00 0.00 C ATOM 70 CZ PHE A 5 13.224 2.475 -8.360 1.00 0.00 C ATOM 0 H PHE A 5 15.371 -2.865 -5.516 1.00 0.00 H new ATOM 0 HA PHE A 5 13.538 -0.902 -4.970 1.00 0.00 H new ATOM 0 HB2 PHE A 5 15.089 -1.731 -7.075 1.00 0.00 H new ATOM 0 HB3 PHE A 5 13.523 -2.242 -7.672 1.00 0.00 H new ATOM 0 HD1 PHE A 5 11.634 -0.349 -7.392 1.00 0.00 H new ATOM 0 HD2 PHE A 5 15.788 0.381 -7.668 1.00 0.00 H new ATOM 0 HE1 PHE A 5 11.173 1.979 -8.178 1.00 0.00 H new ATOM 0 HE2 PHE A 5 15.327 2.708 -8.455 1.00 0.00 H new ATOM 0 HZ PHE A 5 13.025 3.481 -8.699 1.00 0.00 H new ATOM 80 N ARG A 6 11.281 -1.806 -4.784 1.00 0.00 N ATOM 81 CA ARG A 6 9.901 -2.253 -4.709 1.00 0.00 C ATOM 82 C ARG A 6 9.247 -1.746 -3.422 1.00 0.00 C ATOM 83 O ARG A 6 8.034 -1.553 -3.372 1.00 0.00 O ATOM 84 CB ARG A 6 9.814 -3.780 -4.749 1.00 0.00 C ATOM 85 CG ARG A 6 9.199 -4.260 -6.065 1.00 0.00 C ATOM 86 CD ARG A 6 8.517 -5.619 -5.889 1.00 0.00 C ATOM 87 NE ARG A 6 8.328 -6.265 -7.207 1.00 0.00 N ATOM 88 CZ ARG A 6 7.770 -7.483 -7.381 1.00 0.00 C ATOM 89 NH1 ARG A 6 7.342 -8.197 -6.318 1.00 0.00 N ATOM 90 NH2 ARG A 6 7.651 -7.963 -8.604 1.00 0.00 N ATOM 0 H ARG A 6 11.511 -1.025 -4.169 1.00 0.00 H new ATOM 0 HA ARG A 6 9.374 -1.847 -5.573 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.810 -4.208 -4.631 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.213 -4.136 -3.912 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.473 -3.528 -6.419 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.975 -4.334 -6.827 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.121 -6.258 -5.245 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.553 -5.490 -5.396 1.00 0.00 H new ATOM 0 HE ARG A 6 8.639 -5.759 -8.036 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.439 -7.817 -5.376 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.922 -9.116 -6.457 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.978 -7.416 -9.401 1.00 0.00 H new ATOM 0 HH22 ARG A 6 7.232 -8.881 -8.753 1.00 0.00 H new ATOM 103 N LEU A 7 10.082 -1.542 -2.413 1.00 0.00 N ATOM 104 CA LEU A 7 9.600 -1.061 -1.130 1.00 0.00 C ATOM 105 C LEU A 7 8.734 0.182 -1.349 1.00 0.00 C ATOM 106 O LEU A 7 7.602 0.245 -0.871 1.00 0.00 O ATOM 107 CB LEU A 7 10.770 -0.834 -0.170 1.00 0.00 C ATOM 108 CG LEU A 7 11.428 -2.094 0.395 1.00 0.00 C ATOM 109 CD1 LEU A 7 12.770 -2.365 -0.285 1.00 0.00 C ATOM 110 CD2 LEU A 7 11.564 -2.006 1.917 1.00 0.00 C ATOM 0 H LEU A 7 11.088 -1.701 -2.459 1.00 0.00 H new ATOM 0 HA LEU A 7 8.968 -1.811 -0.654 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.532 -0.252 -0.688 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.417 -0.227 0.664 1.00 0.00 H new ATOM 0 HG LEU A 7 10.781 -2.943 0.178 1.00 0.00 H new ATOM 0 HD11 LEU A 7 13.216 -3.266 0.136 1.00 0.00 H new ATOM 0 HD12 LEU A 7 12.614 -2.503 -1.355 1.00 0.00 H new ATOM 0 HD13 LEU A 7 13.438 -1.519 -0.121 1.00 0.00 H new ATOM 0 HD21 LEU A 7 12.035 -2.914 2.293 1.00 0.00 H new ATOM 0 HD22 LEU A 7 12.178 -1.144 2.178 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.576 -1.897 2.365 1.00 0.00 H new ATOM 122 N VAL A 8 9.300 1.138 -2.070 1.00 0.00 N ATOM 123 CA VAL A 8 8.593 2.375 -2.357 1.00 0.00 C ATOM 124 C VAL A 8 7.254 2.050 -3.022 1.00 0.00 C ATOM 125 O VAL A 8 6.250 2.712 -2.761 1.00 0.00 O ATOM 126 CB VAL A 8 9.473 3.295 -3.207 1.00 0.00 C ATOM 127 CG1 VAL A 8 8.713 4.558 -3.614 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.768 3.646 -2.472 1.00 0.00 C ATOM 0 H VAL A 8 10.239 1.082 -2.464 1.00 0.00 H new ATOM 0 HA VAL A 8 8.376 2.913 -1.434 1.00 0.00 H new ATOM 0 HB VAL A 8 9.740 2.758 -4.117 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.361 5.194 -4.217 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.833 4.282 -4.195 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.402 5.100 -2.720 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.375 4.300 -3.097 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.530 4.155 -1.538 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.323 2.733 -2.256 1.00 0.00 H new ATOM 138 N LEU A 9 7.280 1.029 -3.866 1.00 0.00 N ATOM 139 CA LEU A 9 6.081 0.608 -4.569 1.00 0.00 C ATOM 140 C LEU A 9 5.164 -0.142 -3.601 1.00 0.00 C ATOM 141 O LEU A 9 3.955 -0.215 -3.815 1.00 0.00 O ATOM 142 CB LEU A 9 6.446 -0.197 -5.817 1.00 0.00 C ATOM 143 CG LEU A 9 6.395 0.562 -7.145 1.00 0.00 C ATOM 144 CD1 LEU A 9 7.396 -0.016 -8.148 1.00 0.00 C ATOM 145 CD2 LEU A 9 4.973 0.591 -7.707 1.00 0.00 C ATOM 0 H LEU A 9 8.113 0.481 -4.079 1.00 0.00 H new ATOM 0 HA LEU A 9 5.526 1.475 -4.928 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.453 -0.594 -5.687 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.772 -1.051 -5.884 1.00 0.00 H new ATOM 0 HG LEU A 9 6.688 1.595 -6.957 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.338 0.542 -9.082 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.404 0.061 -7.741 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.159 -1.063 -8.336 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.966 1.136 -8.651 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.627 -0.429 -7.875 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.311 1.086 -6.997 1.00 0.00 H new ATOM 157 N PHE A 10 5.775 -0.680 -2.555 1.00 0.00 N ATOM 158 CA PHE A 10 5.028 -1.422 -1.553 1.00 0.00 C ATOM 159 C PHE A 10 4.482 -0.486 -0.472 1.00 0.00 C ATOM 160 O PHE A 10 3.524 -0.824 0.221 1.00 0.00 O ATOM 161 CB PHE A 10 6.003 -2.410 -0.910 1.00 0.00 C ATOM 162 CG PHE A 10 5.360 -3.733 -0.489 1.00 0.00 C ATOM 163 CD1 PHE A 10 4.862 -4.577 -1.432 1.00 0.00 C ATOM 164 CD2 PHE A 10 5.288 -4.066 0.828 1.00 0.00 C ATOM 165 CE1 PHE A 10 4.266 -5.806 -1.041 1.00 0.00 C ATOM 166 CE2 PHE A 10 4.692 -5.294 1.218 1.00 0.00 C ATOM 167 CZ PHE A 10 4.193 -6.138 0.275 1.00 0.00 C ATOM 0 H PHE A 10 6.778 -0.617 -2.380 1.00 0.00 H new ATOM 0 HA PHE A 10 4.182 -1.929 -2.018 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.810 -2.617 -1.612 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.454 -1.942 -0.035 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.920 -4.313 -2.478 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.684 -3.396 1.577 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.871 -6.477 -1.790 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.635 -5.558 2.264 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.739 -7.072 0.572 1.00 0.00 H new ATOM 177 N VAL A 11 5.115 0.673 -0.363 1.00 0.00 N ATOM 178 CA VAL A 11 4.704 1.660 0.622 1.00 0.00 C ATOM 179 C VAL A 11 3.460 2.391 0.115 1.00 0.00 C ATOM 180 O VAL A 11 2.655 2.876 0.909 1.00 0.00 O ATOM 181 CB VAL A 11 5.868 2.604 0.932 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.870 3.802 -0.021 1.00 0.00 C ATOM 183 CG2 VAL A 11 5.827 3.063 2.391 1.00 0.00 C ATOM 0 H VAL A 11 5.909 0.951 -0.940 1.00 0.00 H new ATOM 0 HA VAL A 11 4.436 1.176 1.561 1.00 0.00 H new ATOM 0 HB VAL A 11 6.797 2.054 0.780 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.707 4.457 0.220 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.969 3.450 -1.048 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.935 4.353 0.085 1.00 0.00 H new ATOM 0 HG21 VAL A 11 6.665 3.733 2.585 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.891 3.588 2.581 1.00 0.00 H new ATOM 0 HG23 VAL A 11 5.896 2.196 3.047 1.00 0.00 H new ATOM 193 N LYS A 12 3.339 2.447 -1.203 1.00 0.00 N ATOM 194 CA LYS A 12 2.206 3.110 -1.825 1.00 0.00 C ATOM 195 C LYS A 12 1.043 2.123 -1.941 1.00 0.00 C ATOM 196 O LYS A 12 -0.029 2.476 -2.426 1.00 0.00 O ATOM 197 CB LYS A 12 2.617 3.737 -3.159 1.00 0.00 C ATOM 198 CG LYS A 12 2.212 5.210 -3.220 1.00 0.00 C ATOM 199 CD LYS A 12 3.195 6.084 -2.441 1.00 0.00 C ATOM 200 CE LYS A 12 2.460 7.173 -1.657 1.00 0.00 C ATOM 201 NZ LYS A 12 1.876 8.170 -2.580 1.00 0.00 N ATOM 0 H LYS A 12 4.008 2.043 -1.858 1.00 0.00 H new ATOM 0 HA LYS A 12 1.861 3.937 -1.204 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.695 3.647 -3.290 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.149 3.193 -3.980 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.174 5.537 -4.259 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.209 5.332 -2.811 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.773 5.465 -1.755 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.904 6.543 -3.130 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.673 6.725 -1.051 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.150 7.664 -0.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.410 8.920 -2.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.630 8.586 -3.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.177 7.706 -3.195 1.00 0.00 H new ATOM 215 N ARG A 13 1.296 0.904 -1.486 1.00 0.00 N ATOM 216 CA ARG A 13 0.283 -0.137 -1.533 1.00 0.00 C ATOM 217 C ARG A 13 -0.496 -0.179 -0.218 1.00 0.00 C ATOM 218 O ARG A 13 -1.726 -0.207 -0.222 1.00 0.00 O ATOM 219 CB ARG A 13 0.915 -1.508 -1.788 1.00 0.00 C ATOM 220 CG ARG A 13 0.606 -1.999 -3.205 1.00 0.00 C ATOM 221 CD ARG A 13 1.758 -1.676 -4.159 1.00 0.00 C ATOM 222 NE ARG A 13 1.526 -2.326 -5.469 1.00 0.00 N ATOM 223 CZ ARG A 13 2.506 -2.628 -6.347 1.00 0.00 C ATOM 224 NH1 ARG A 13 3.794 -2.339 -6.063 1.00 0.00 N ATOM 225 NH2 ARG A 13 2.185 -3.209 -7.488 1.00 0.00 N ATOM 0 H ARG A 13 2.187 0.614 -1.083 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.396 0.097 -2.353 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.994 -1.447 -1.648 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.539 -2.227 -1.060 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.431 -3.075 -3.191 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.311 -1.531 -3.564 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.842 -0.597 -4.289 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.701 -2.021 -3.734 1.00 0.00 H new ATOM 0 HE ARG A 13 0.566 -2.560 -5.724 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.033 -1.889 -5.179 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.528 -2.571 -6.732 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.209 -3.423 -7.695 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.913 -3.444 -8.163 1.00 0.00 H new ATOM 238 N TYR A 14 0.251 -0.183 0.876 1.00 0.00 N ATOM 239 CA TYR A 14 -0.355 -0.220 2.196 1.00 0.00 C ATOM 240 C TYR A 14 -1.201 1.030 2.448 1.00 0.00 C ATOM 241 O TYR A 14 -2.199 0.976 3.165 1.00 0.00 O ATOM 242 CB TYR A 14 0.805 -0.246 3.192 1.00 0.00 C ATOM 243 CG TYR A 14 1.095 1.107 3.845 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.188 1.655 4.729 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.263 1.779 3.550 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.461 2.929 5.343 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.537 3.053 4.164 1.00 0.00 C ATOM 248 CZ TYR A 14 1.622 3.564 5.031 1.00 0.00 C ATOM 249 OH TYR A 14 1.879 4.767 5.610 1.00 0.00 O ATOM 0 H TYR A 14 1.271 -0.161 0.875 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.009 -1.087 2.293 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.584 -0.975 3.972 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.703 -0.590 2.679 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.726 1.129 4.960 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.973 1.350 2.858 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.241 3.370 6.036 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.447 3.590 3.941 1.00 0.00 H new ATOM 0 HH TYR A 14 2.744 5.103 5.295 1.00 0.00 H new ATOM 259 N VAL A 15 -0.769 2.128 1.843 1.00 0.00 N ATOM 260 CA VAL A 15 -1.474 3.389 1.993 1.00 0.00 C ATOM 261 C VAL A 15 -2.815 3.311 1.259 1.00 0.00 C ATOM 262 O VAL A 15 -3.864 3.571 1.846 1.00 0.00 O ATOM 263 CB VAL A 15 -0.594 4.542 1.506 1.00 0.00 C ATOM 264 CG1 VAL A 15 0.710 4.611 2.304 1.00 0.00 C ATOM 265 CG2 VAL A 15 -0.311 4.421 0.007 1.00 0.00 C ATOM 0 H VAL A 15 0.059 2.170 1.249 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.689 3.582 3.044 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.139 5.471 1.671 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.317 5.439 1.938 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.483 4.766 3.359 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.260 3.677 2.184 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.316 5.253 -0.313 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.204 3.481 -0.191 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.251 4.443 -0.544 1.00 0.00 H new ATOM 275 N ARG A 16 -2.736 2.949 -0.013 1.00 0.00 N ATOM 276 CA ARG A 16 -3.929 2.834 -0.833 1.00 0.00 C ATOM 277 C ARG A 16 -4.897 1.819 -0.221 1.00 0.00 C ATOM 278 O ARG A 16 -6.092 1.841 -0.512 1.00 0.00 O ATOM 279 CB ARG A 16 -3.580 2.399 -2.258 1.00 0.00 C ATOM 280 CG ARG A 16 -4.292 3.275 -3.290 1.00 0.00 C ATOM 281 CD ARG A 16 -4.336 2.588 -4.656 1.00 0.00 C ATOM 282 NE ARG A 16 -5.248 1.424 -4.608 1.00 0.00 N ATOM 283 CZ ARG A 16 -5.634 0.720 -5.693 1.00 0.00 C ATOM 284 NH1 ARG A 16 -5.190 1.057 -6.923 1.00 0.00 N ATOM 285 NH2 ARG A 16 -6.453 -0.304 -5.534 1.00 0.00 N ATOM 0 H ARG A 16 -1.864 2.732 -0.496 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.401 3.816 -0.871 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.502 2.460 -2.407 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.864 1.357 -2.403 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.307 3.488 -2.953 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.777 4.232 -3.377 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.673 3.293 -5.416 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.335 2.265 -4.942 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.608 1.135 -3.698 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.558 1.849 -7.038 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.487 0.519 -7.737 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.784 -0.552 -4.602 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.754 -0.846 -6.344 1.00 0.00 H new ATOM 298 N LYS A 17 -4.345 0.953 0.616 1.00 0.00 N ATOM 299 CA LYS A 17 -5.144 -0.069 1.272 1.00 0.00 C ATOM 300 C LYS A 17 -5.722 0.498 2.570 1.00 0.00 C ATOM 301 O LYS A 17 -6.717 -0.009 3.085 1.00 0.00 O ATOM 302 CB LYS A 17 -4.325 -1.345 1.469 1.00 0.00 C ATOM 303 CG LYS A 17 -5.044 -2.556 0.873 1.00 0.00 C ATOM 304 CD LYS A 17 -4.045 -3.635 0.450 1.00 0.00 C ATOM 305 CE LYS A 17 -4.711 -5.011 0.403 1.00 0.00 C ATOM 306 NZ LYS A 17 -4.047 -5.874 -0.600 1.00 0.00 N ATOM 0 H LYS A 17 -3.354 0.938 0.855 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.988 -0.354 0.644 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.348 -1.230 0.999 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.150 -1.509 2.532 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.740 -2.967 1.605 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.635 -2.245 0.011 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.635 -3.392 -0.530 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.209 -3.655 1.149 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.660 -5.480 1.386 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.767 -4.902 0.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.511 -6.804 -0.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.117 -5.432 -1.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.045 -5.992 -0.347 1.00 0.00 H new ATOM 320 N MET A 18 -5.072 1.543 3.063 1.00 0.00 N ATOM 321 CA MET A 18 -5.509 2.185 4.293 1.00 0.00 C ATOM 322 C MET A 18 -6.719 3.086 4.040 1.00 0.00 C ATOM 323 O MET A 18 -7.705 3.027 4.773 1.00 0.00 O ATOM 324 CB MET A 18 -4.362 3.017 4.869 1.00 0.00 C ATOM 325 CG MET A 18 -3.491 2.178 5.804 1.00 0.00 C ATOM 326 SD MET A 18 -4.299 1.985 7.383 1.00 0.00 S ATOM 327 CE MET A 18 -4.137 3.646 8.018 1.00 0.00 C ATOM 0 H MET A 18 -4.247 1.961 2.634 1.00 0.00 H new ATOM 0 HA MET A 18 -5.799 1.411 5.003 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.752 3.414 4.057 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.765 3.872 5.412 1.00 0.00 H new ATOM 0 HG2 MET A 18 -3.304 1.200 5.360 1.00 0.00 H new ATOM 0 HG3 MET A 18 -2.521 2.657 5.939 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.113 3.618 9.107 1.00 0.00 H new ATOM 0 HE2 MET A 18 -3.213 4.089 7.646 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.985 4.246 7.689 1.00 0.00 H new ATOM 337 N ARG A 19 -6.605 3.899 3.000 1.00 0.00 N ATOM 338 CA ARG A 19 -7.677 4.811 2.642 1.00 0.00 C ATOM 339 C ARG A 19 -9.010 4.064 2.574 1.00 0.00 C ATOM 340 O ARG A 19 -10.000 4.495 3.164 1.00 0.00 O ATOM 341 CB ARG A 19 -7.405 5.479 1.292 1.00 0.00 C ATOM 342 CG ARG A 19 -7.087 6.965 1.470 1.00 0.00 C ATOM 343 CD ARG A 19 -5.579 7.214 1.415 1.00 0.00 C ATOM 344 NE ARG A 19 -5.291 8.392 0.565 1.00 0.00 N ATOM 345 CZ ARG A 19 -4.155 9.116 0.636 1.00 0.00 C ATOM 346 NH1 ARG A 19 -3.187 8.789 1.519 1.00 0.00 N ATOM 347 NH2 ARG A 19 -4.002 10.149 -0.171 1.00 0.00 N ATOM 0 H ARG A 19 -5.786 3.945 2.394 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.727 5.581 3.412 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.571 4.982 0.798 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.274 5.364 0.644 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.583 7.543 0.690 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.482 7.313 2.424 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.192 7.378 2.421 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.071 6.335 1.017 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.996 8.673 -0.117 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.312 7.989 2.139 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.331 9.342 1.566 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.737 10.390 -0.836 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.149 10.706 -0.130 1.00 0.00 H new ATOM 360 N LYS A 20 -8.993 2.954 1.850 1.00 0.00 N ATOM 361 CA LYS A 20 -10.188 2.142 1.696 1.00 0.00 C ATOM 362 C LYS A 20 -10.521 1.476 3.033 1.00 0.00 C ATOM 363 O LYS A 20 -11.567 1.746 3.621 1.00 0.00 O ATOM 364 CB LYS A 20 -10.020 1.152 0.542 1.00 0.00 C ATOM 365 CG LYS A 20 -11.132 1.324 -0.494 1.00 0.00 C ATOM 366 CD LYS A 20 -10.718 0.737 -1.845 1.00 0.00 C ATOM 367 CE LYS A 20 -11.447 1.439 -2.993 1.00 0.00 C ATOM 368 NZ LYS A 20 -11.212 0.726 -4.269 1.00 0.00 N ATOM 0 H LYS A 20 -8.170 2.598 1.364 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.040 2.766 1.427 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.050 1.302 0.068 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -10.032 0.133 0.928 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -12.040 0.833 -0.143 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.366 2.382 -0.610 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.641 0.840 -1.976 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.941 -0.330 -1.866 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.516 1.478 -2.783 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.100 2.469 -3.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.714 1.215 -5.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.193 0.711 -4.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.564 -0.249 -4.192 1.00 0.00 H new ATOM 382 N LEU A 21 -9.612 0.618 3.473 1.00 0.00 N ATOM 383 CA LEU A 21 -9.797 -0.089 4.730 1.00 0.00 C ATOM 384 C LEU A 21 -10.838 -1.194 4.540 1.00 0.00 C ATOM 385 O LEU A 21 -11.917 -1.141 5.127 1.00 0.00 O ATOM 386 CB LEU A 21 -10.140 0.894 5.851 1.00 0.00 C ATOM 387 CG LEU A 21 -9.668 0.501 7.253 1.00 0.00 C ATOM 388 CD1 LEU A 21 -8.145 0.371 7.303 1.00 0.00 C ATOM 389 CD2 LEU A 21 -10.195 1.482 8.303 1.00 0.00 C ATOM 0 H LEU A 21 -8.746 0.396 2.982 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.870 -0.574 5.035 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.709 1.864 5.602 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -11.222 1.023 5.876 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.082 -0.479 7.491 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.837 0.091 8.310 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.822 -0.395 6.598 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.689 1.325 7.036 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.846 1.180 9.290 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.830 2.485 8.080 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -11.285 1.480 8.288 1.00 0.00 H new ATOM 401 N LYS A 22 -10.477 -2.168 3.718 1.00 0.00 N ATOM 402 CA LYS A 22 -11.367 -3.284 3.444 1.00 0.00 C ATOM 403 C LYS A 22 -10.536 -4.512 3.065 1.00 0.00 C ATOM 404 O LYS A 22 -10.024 -4.599 1.950 1.00 0.00 O ATOM 405 CB LYS A 22 -12.405 -2.895 2.390 1.00 0.00 C ATOM 406 CG LYS A 22 -13.756 -2.585 3.039 1.00 0.00 C ATOM 407 CD LYS A 22 -14.571 -1.622 2.174 1.00 0.00 C ATOM 408 CE LYS A 22 -14.051 -0.189 2.311 1.00 0.00 C ATOM 409 NZ LYS A 22 -15.176 0.774 2.299 1.00 0.00 N ATOM 0 H LYS A 22 -9.581 -2.208 3.233 1.00 0.00 H new ATOM 0 HA LYS A 22 -11.936 -3.546 4.336 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -12.056 -2.024 1.835 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -12.520 -3.706 1.671 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -14.314 -3.510 3.185 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -13.598 -2.149 4.025 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -14.520 -1.933 1.131 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -15.620 -1.662 2.468 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -13.487 -0.087 3.238 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -13.364 0.035 1.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -14.806 1.741 2.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -15.697 0.688 1.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -15.816 0.570 3.093 1.00 0.00 H new ATOM 423 N LEU A 23 -10.427 -5.429 4.015 1.00 0.00 N ATOM 424 CA LEU A 23 -9.668 -6.648 3.795 1.00 0.00 C ATOM 425 C LEU A 23 -10.445 -7.565 2.848 1.00 0.00 C ATOM 426 O LEU A 23 -11.647 -7.386 2.654 1.00 0.00 O ATOM 427 CB LEU A 23 -9.309 -7.304 5.130 1.00 0.00 C ATOM 428 CG LEU A 23 -7.839 -7.683 5.316 1.00 0.00 C ATOM 429 CD1 LEU A 23 -7.465 -7.716 6.800 1.00 0.00 C ATOM 430 CD2 LEU A 23 -7.519 -9.006 4.616 1.00 0.00 C ATOM 0 H LEU A 23 -10.852 -5.352 4.939 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.718 -6.422 3.311 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -9.593 -6.625 5.934 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -9.913 -8.204 5.244 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.227 -6.914 4.845 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.415 -7.988 6.905 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.630 -6.732 7.239 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -8.083 -8.451 7.315 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.467 -9.251 4.765 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.139 -9.799 5.035 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.722 -8.912 3.549 1.00 0.00 H new TER 442 LEU A 23