USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=3 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+ -120:sc= 0.132 (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+ 180:sc= 0 (180deg=0) 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 180:sc= 0 (180deg=0) 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 9.442 8.778 -10.907 1.00 0.00 N ATOM 2 CA SER A 1 10.779 8.320 -11.242 1.00 0.00 C ATOM 3 C SER A 1 11.316 7.413 -10.133 1.00 0.00 C ATOM 4 O SER A 1 10.677 7.252 -9.094 1.00 0.00 O ATOM 5 CB SER A 1 11.726 9.500 -11.467 1.00 0.00 C ATOM 6 OG SER A 1 11.793 10.356 -10.329 1.00 0.00 O ATOM 0 H1 SER A 1 8.774 8.464 -11.640 1.00 0.00 H new ATOM 0 H2 SER A 1 9.159 8.382 -9.988 1.00 0.00 H new ATOM 0 H3 SER A 1 9.434 9.817 -10.853 1.00 0.00 H new ATOM 0 HA SER A 1 10.722 7.752 -12.171 1.00 0.00 H new ATOM 0 HB2 SER A 1 12.723 9.125 -11.698 1.00 0.00 H new ATOM 0 HB3 SER A 1 11.392 10.073 -12.332 1.00 0.00 H new ATOM 0 HG SER A 1 12.409 11.096 -10.512 1.00 0.00 H new ATOM 12 N LEU A 2 12.485 6.845 -10.390 1.00 0.00 N ATOM 13 CA LEU A 2 13.114 5.958 -9.426 1.00 0.00 C ATOM 14 C LEU A 2 12.376 4.619 -9.413 1.00 0.00 C ATOM 15 O LEU A 2 11.361 4.471 -8.734 1.00 0.00 O ATOM 16 CB LEU A 2 13.194 6.629 -8.053 1.00 0.00 C ATOM 17 CG LEU A 2 14.567 6.616 -7.378 1.00 0.00 C ATOM 18 CD1 LEU A 2 14.800 7.904 -6.586 1.00 0.00 C ATOM 19 CD2 LEU A 2 14.738 5.369 -6.508 1.00 0.00 C ATOM 0 H LEU A 2 13.013 6.982 -11.252 1.00 0.00 H new ATOM 0 HA LEU A 2 14.144 5.751 -9.715 1.00 0.00 H new ATOM 0 HB2 LEU A 2 12.873 7.665 -8.158 1.00 0.00 H new ATOM 0 HB3 LEU A 2 12.481 6.140 -7.390 1.00 0.00 H new ATOM 0 HG LEU A 2 15.330 6.573 -8.155 1.00 0.00 H new ATOM 0 HD11 LEU A 2 15.783 7.869 -6.116 1.00 0.00 H new ATOM 0 HD12 LEU A 2 14.750 8.759 -7.260 1.00 0.00 H new ATOM 0 HD13 LEU A 2 14.034 8.002 -5.817 1.00 0.00 H new ATOM 0 HD21 LEU A 2 15.722 5.384 -6.040 1.00 0.00 H new ATOM 0 HD22 LEU A 2 13.969 5.356 -5.736 1.00 0.00 H new ATOM 0 HD23 LEU A 2 14.645 4.477 -7.128 1.00 0.00 H new ATOM 31 N LYS A 3 12.914 3.676 -10.173 1.00 0.00 N ATOM 32 CA LYS A 3 12.320 2.353 -10.258 1.00 0.00 C ATOM 33 C LYS A 3 13.388 1.298 -9.965 1.00 0.00 C ATOM 34 O LYS A 3 13.672 0.446 -10.806 1.00 0.00 O ATOM 35 CB LYS A 3 11.624 2.164 -11.607 1.00 0.00 C ATOM 36 CG LYS A 3 10.302 1.410 -11.442 1.00 0.00 C ATOM 37 CD LYS A 3 10.147 0.334 -12.518 1.00 0.00 C ATOM 38 CE LYS A 3 8.825 0.493 -13.268 1.00 0.00 C ATOM 39 NZ LYS A 3 8.624 -0.629 -14.212 1.00 0.00 N ATOM 0 H LYS A 3 13.755 3.802 -10.736 1.00 0.00 H new ATOM 0 HA LYS A 3 11.542 2.237 -9.504 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.438 3.136 -12.063 1.00 0.00 H new ATOM 0 HB3 LYS A 3 12.278 1.614 -12.284 1.00 0.00 H new ATOM 0 HG2 LYS A 3 10.262 0.950 -10.454 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.469 2.111 -11.501 1.00 0.00 H new ATOM 0 HD2 LYS A 3 10.977 0.396 -13.221 1.00 0.00 H new ATOM 0 HD3 LYS A 3 10.192 -0.653 -12.059 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.999 0.530 -12.557 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.820 1.438 -13.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.721 -0.504 -14.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 9.402 -0.646 -14.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.607 -1.526 -13.686 1.00 0.00 H new ATOM 53 N GLY A 4 13.953 1.390 -8.770 1.00 0.00 N ATOM 54 CA GLY A 4 14.985 0.454 -8.356 1.00 0.00 C ATOM 55 C GLY A 4 14.375 -0.749 -7.633 1.00 0.00 C ATOM 56 O GLY A 4 14.166 -1.800 -8.238 1.00 0.00 O ATOM 0 H GLY A 4 13.716 2.098 -8.075 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.544 0.114 -9.228 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.695 0.957 -7.699 1.00 0.00 H new ATOM 60 N PHE A 5 14.107 -0.555 -6.351 1.00 0.00 N ATOM 61 CA PHE A 5 13.526 -1.612 -5.539 1.00 0.00 C ATOM 62 C PHE A 5 11.998 -1.596 -5.632 1.00 0.00 C ATOM 63 O PHE A 5 11.414 -0.650 -6.158 1.00 0.00 O ATOM 64 CB PHE A 5 13.941 -1.344 -4.092 1.00 0.00 C ATOM 65 CG PHE A 5 14.765 -2.469 -3.462 1.00 0.00 C ATOM 66 CD1 PHE A 5 14.151 -3.606 -3.039 1.00 0.00 C ATOM 67 CD2 PHE A 5 16.111 -2.331 -3.327 1.00 0.00 C ATOM 68 CE1 PHE A 5 14.917 -4.650 -2.455 1.00 0.00 C ATOM 69 CE2 PHE A 5 16.876 -3.375 -2.743 1.00 0.00 C ATOM 70 CZ PHE A 5 16.263 -4.513 -2.319 1.00 0.00 C ATOM 0 H PHE A 5 14.281 0.318 -5.853 1.00 0.00 H new ATOM 0 HA PHE A 5 13.874 -2.584 -5.888 1.00 0.00 H new ATOM 0 HB2 PHE A 5 14.519 -0.420 -4.056 1.00 0.00 H new ATOM 0 HB3 PHE A 5 13.045 -1.184 -3.492 1.00 0.00 H new ATOM 0 HD1 PHE A 5 13.082 -3.715 -3.147 1.00 0.00 H new ATOM 0 HD2 PHE A 5 16.598 -1.428 -3.664 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.430 -5.553 -2.119 1.00 0.00 H new ATOM 0 HE2 PHE A 5 17.945 -3.266 -2.635 1.00 0.00 H new ATOM 0 HZ PHE A 5 16.845 -5.307 -1.875 1.00 0.00 H new ATOM 80 N ARG A 6 11.395 -2.654 -5.110 1.00 0.00 N ATOM 81 CA ARG A 6 9.946 -2.774 -5.126 1.00 0.00 C ATOM 82 C ARG A 6 9.381 -2.561 -3.721 1.00 0.00 C ATOM 83 O ARG A 6 8.319 -3.085 -3.389 1.00 0.00 O ATOM 84 CB ARG A 6 9.514 -4.147 -5.641 1.00 0.00 C ATOM 85 CG ARG A 6 9.915 -5.251 -4.662 1.00 0.00 C ATOM 86 CD ARG A 6 10.175 -6.568 -5.396 1.00 0.00 C ATOM 87 NE ARG A 6 10.083 -7.702 -4.450 1.00 0.00 N ATOM 88 CZ ARG A 6 10.573 -8.936 -4.697 1.00 0.00 C ATOM 89 NH1 ARG A 6 11.195 -9.205 -5.865 1.00 0.00 N ATOM 90 NH2 ARG A 6 10.435 -9.875 -3.780 1.00 0.00 N ATOM 0 H ARG A 6 11.883 -3.436 -4.673 1.00 0.00 H new ATOM 0 HA ARG A 6 9.556 -2.009 -5.797 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.434 -4.161 -5.788 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.970 -4.335 -6.613 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.810 -4.951 -4.118 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.125 -5.392 -3.924 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.450 -6.695 -6.200 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.162 -6.548 -5.857 1.00 0.00 H new ATOM 0 HE ARG A 6 9.620 -7.542 -3.555 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.298 -8.474 -6.568 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.562 -10.140 -6.044 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.964 -9.664 -2.900 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.799 -10.812 -3.951 1.00 0.00 H new ATOM 103 N LEU A 7 10.116 -1.792 -2.931 1.00 0.00 N ATOM 104 CA LEU A 7 9.701 -1.504 -1.569 1.00 0.00 C ATOM 105 C LEU A 7 8.898 -0.202 -1.549 1.00 0.00 C ATOM 106 O LEU A 7 7.827 -0.138 -0.947 1.00 0.00 O ATOM 107 CB LEU A 7 10.909 -1.495 -0.630 1.00 0.00 C ATOM 108 CG LEU A 7 10.901 -2.543 0.484 1.00 0.00 C ATOM 109 CD1 LEU A 7 10.884 -3.959 -0.095 1.00 0.00 C ATOM 110 CD2 LEU A 7 12.073 -2.330 1.445 1.00 0.00 C ATOM 0 H LEU A 7 10.997 -1.359 -3.209 1.00 0.00 H new ATOM 0 HA LEU A 7 9.044 -2.291 -1.198 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.810 -1.636 -1.228 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.981 -0.508 -0.173 1.00 0.00 H new ATOM 0 HG LEU A 7 9.985 -2.421 1.062 1.00 0.00 H new ATOM 0 HD11 LEU A 7 10.879 -4.685 0.718 1.00 0.00 H new ATOM 0 HD12 LEU A 7 9.991 -4.092 -0.706 1.00 0.00 H new ATOM 0 HD13 LEU A 7 11.770 -4.111 -0.711 1.00 0.00 H new ATOM 0 HD21 LEU A 7 12.044 -3.088 2.228 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.012 -2.410 0.897 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.999 -1.340 1.896 1.00 0.00 H new ATOM 122 N VAL A 8 9.445 0.803 -2.216 1.00 0.00 N ATOM 123 CA VAL A 8 8.793 2.101 -2.283 1.00 0.00 C ATOM 124 C VAL A 8 7.408 1.938 -2.914 1.00 0.00 C ATOM 125 O VAL A 8 6.486 2.687 -2.595 1.00 0.00 O ATOM 126 CB VAL A 8 9.680 3.095 -3.034 1.00 0.00 C ATOM 127 CG1 VAL A 8 8.935 4.405 -3.297 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.985 3.346 -2.277 1.00 0.00 C ATOM 0 H VAL A 8 10.333 0.745 -2.715 1.00 0.00 H new ATOM 0 HA VAL A 8 8.649 2.509 -1.282 1.00 0.00 H new ATOM 0 HB VAL A 8 9.933 2.656 -3.999 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.588 5.094 -3.832 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.048 4.205 -3.898 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.637 4.851 -2.348 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.597 4.056 -2.833 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.761 3.753 -1.291 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.528 2.407 -2.167 1.00 0.00 H new ATOM 138 N LEU A 9 7.307 0.955 -3.797 1.00 0.00 N ATOM 139 CA LEU A 9 6.052 0.686 -4.475 1.00 0.00 C ATOM 140 C LEU A 9 5.105 -0.043 -3.518 1.00 0.00 C ATOM 141 O LEU A 9 3.887 0.042 -3.661 1.00 0.00 O ATOM 142 CB LEU A 9 6.301 -0.066 -5.785 1.00 0.00 C ATOM 143 CG LEU A 9 6.394 0.796 -7.046 1.00 0.00 C ATOM 144 CD1 LEU A 9 7.135 0.057 -8.162 1.00 0.00 C ATOM 145 CD2 LEU A 9 5.009 1.267 -7.493 1.00 0.00 C ATOM 0 H LEU A 9 8.074 0.336 -4.058 1.00 0.00 H new ATOM 0 HA LEU A 9 5.564 1.619 -4.757 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.228 -0.631 -5.686 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.499 -0.791 -5.923 1.00 0.00 H new ATOM 0 HG LEU A 9 6.975 1.687 -6.808 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.187 0.692 -9.047 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.144 -0.186 -7.830 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.602 -0.862 -8.406 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.105 1.877 -8.391 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.382 0.402 -7.708 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.552 1.858 -6.699 1.00 0.00 H new ATOM 157 N PHE A 10 5.704 -0.742 -2.565 1.00 0.00 N ATOM 158 CA PHE A 10 4.930 -1.484 -1.585 1.00 0.00 C ATOM 159 C PHE A 10 4.364 -0.552 -0.512 1.00 0.00 C ATOM 160 O PHE A 10 3.359 -0.868 0.123 1.00 0.00 O ATOM 161 CB PHE A 10 5.883 -2.482 -0.925 1.00 0.00 C ATOM 162 CG PHE A 10 5.178 -3.607 -0.164 1.00 0.00 C ATOM 163 CD1 PHE A 10 4.865 -3.445 1.150 1.00 0.00 C ATOM 164 CD2 PHE A 10 4.866 -4.767 -0.801 1.00 0.00 C ATOM 165 CE1 PHE A 10 4.211 -4.490 1.856 1.00 0.00 C ATOM 166 CE2 PHE A 10 4.212 -5.811 -0.093 1.00 0.00 C ATOM 167 CZ PHE A 10 3.898 -5.650 1.221 1.00 0.00 C ATOM 0 H PHE A 10 6.715 -0.810 -2.451 1.00 0.00 H new ATOM 0 HA PHE A 10 4.093 -1.982 -2.073 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.521 -2.921 -1.692 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.535 -1.945 -0.236 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.113 -2.524 1.656 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.115 -4.895 -1.844 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.962 -4.362 2.899 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.964 -6.733 -0.598 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.400 -6.443 1.759 1.00 0.00 H new ATOM 177 N VAL A 11 5.035 0.578 -0.342 1.00 0.00 N ATOM 178 CA VAL A 11 4.612 1.559 0.643 1.00 0.00 C ATOM 179 C VAL A 11 3.357 2.272 0.140 1.00 0.00 C ATOM 180 O VAL A 11 2.394 2.445 0.886 1.00 0.00 O ATOM 181 CB VAL A 11 5.763 2.518 0.954 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.298 3.653 1.868 1.00 0.00 C ATOM 183 CG2 VAL A 11 6.951 1.772 1.564 1.00 0.00 C ATOM 0 H VAL A 11 5.869 0.836 -0.870 1.00 0.00 H new ATOM 0 HA VAL A 11 4.352 1.070 1.582 1.00 0.00 H new ATOM 0 HB VAL A 11 6.094 2.959 0.014 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.135 4.320 2.074 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.501 4.211 1.378 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.927 3.237 2.805 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.754 2.478 1.775 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.640 1.288 2.490 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.306 1.017 0.862 1.00 0.00 H new ATOM 193 N LYS A 12 3.406 2.669 -1.124 1.00 0.00 N ATOM 194 CA LYS A 12 2.286 3.360 -1.736 1.00 0.00 C ATOM 195 C LYS A 12 1.118 2.385 -1.898 1.00 0.00 C ATOM 196 O LYS A 12 0.009 2.791 -2.244 1.00 0.00 O ATOM 197 CB LYS A 12 2.716 4.026 -3.044 1.00 0.00 C ATOM 198 CG LYS A 12 1.757 5.155 -3.427 1.00 0.00 C ATOM 199 CD LYS A 12 2.362 6.522 -3.105 1.00 0.00 C ATOM 200 CE LYS A 12 1.468 7.653 -3.620 1.00 0.00 C ATOM 201 NZ LYS A 12 0.324 7.866 -2.706 1.00 0.00 N ATOM 0 H LYS A 12 4.206 2.524 -1.740 1.00 0.00 H new ATOM 0 HA LYS A 12 1.941 4.169 -1.092 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.726 4.422 -2.939 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.746 3.283 -3.841 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.528 5.097 -4.491 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.816 5.035 -2.891 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.494 6.620 -2.028 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.351 6.601 -3.556 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.048 8.572 -3.707 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.103 7.411 -4.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.272 8.636 -3.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.238 6.993 -2.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.677 8.118 -1.761 1.00 0.00 H new ATOM 215 N ARG A 13 1.406 1.118 -1.640 1.00 0.00 N ATOM 216 CA ARG A 13 0.393 0.082 -1.753 1.00 0.00 C ATOM 217 C ARG A 13 -0.393 -0.036 -0.446 1.00 0.00 C ATOM 218 O ARG A 13 -1.607 -0.237 -0.464 1.00 0.00 O ATOM 219 CB ARG A 13 1.025 -1.271 -2.084 1.00 0.00 C ATOM 220 CG ARG A 13 0.599 -1.750 -3.474 1.00 0.00 C ATOM 221 CD ARG A 13 1.556 -1.231 -4.549 1.00 0.00 C ATOM 222 NE ARG A 13 1.119 -1.698 -5.883 1.00 0.00 N ATOM 223 CZ ARG A 13 1.911 -1.713 -6.977 1.00 0.00 C ATOM 224 NH1 ARG A 13 3.189 -1.286 -6.903 1.00 0.00 N ATOM 225 NH2 ARG A 13 1.417 -2.152 -8.119 1.00 0.00 N ATOM 0 H ARG A 13 2.326 0.785 -1.353 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.281 0.363 -2.562 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.111 -1.189 -2.041 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.730 -2.007 -1.336 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.577 -2.840 -3.496 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.413 -1.407 -3.687 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.584 -0.142 -4.527 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.568 -1.580 -4.346 1.00 0.00 H new ATOM 0 HE ARG A 13 0.160 -2.029 -5.983 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.563 -0.949 -6.016 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.781 -1.301 -7.734 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.450 -2.474 -8.166 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.002 -2.170 -8.954 1.00 0.00 H new ATOM 238 N TYR A 14 0.330 0.093 0.657 1.00 0.00 N ATOM 239 CA TYR A 14 -0.284 0.003 1.970 1.00 0.00 C ATOM 240 C TYR A 14 -1.153 1.231 2.254 1.00 0.00 C ATOM 241 O TYR A 14 -2.154 1.137 2.962 1.00 0.00 O ATOM 242 CB TYR A 14 0.869 -0.034 2.974 1.00 0.00 C ATOM 243 CG TYR A 14 1.077 1.279 3.732 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.111 1.729 4.610 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.230 2.011 3.540 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.306 2.964 5.322 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.426 3.247 4.253 1.00 0.00 C ATOM 248 CZ TYR A 14 1.454 3.662 5.109 1.00 0.00 C ATOM 249 OH TYR A 14 1.639 4.829 5.783 1.00 0.00 O ATOM 0 H TYR A 14 1.336 0.259 0.668 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.923 -0.878 2.035 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.685 -0.832 3.694 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.789 -0.287 2.446 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.791 1.154 4.762 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.986 1.657 2.855 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.442 3.329 6.010 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.324 3.831 4.111 1.00 0.00 H new ATOM 0 HH TYR A 14 2.503 5.218 5.533 1.00 0.00 H new ATOM 259 N VAL A 15 -0.737 2.354 1.686 1.00 0.00 N ATOM 260 CA VAL A 15 -1.464 3.598 1.870 1.00 0.00 C ATOM 261 C VAL A 15 -2.780 3.534 1.094 1.00 0.00 C ATOM 262 O VAL A 15 -3.731 4.245 1.416 1.00 0.00 O ATOM 263 CB VAL A 15 -0.586 4.782 1.461 1.00 0.00 C ATOM 264 CG1 VAL A 15 -1.131 6.092 2.032 1.00 0.00 C ATOM 265 CG2 VAL A 15 0.866 4.561 1.887 1.00 0.00 C ATOM 0 H VAL A 15 0.094 2.428 1.099 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.713 3.743 2.921 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.609 4.855 0.374 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.488 6.917 1.726 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.141 6.260 1.657 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.153 6.033 3.120 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.468 5.417 1.584 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.914 4.448 2.970 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.252 3.660 1.411 1.00 0.00 H new ATOM 275 N ARG A 16 -2.794 2.676 0.083 1.00 0.00 N ATOM 276 CA ARG A 16 -3.978 2.510 -0.742 1.00 0.00 C ATOM 277 C ARG A 16 -4.936 1.504 -0.099 1.00 0.00 C ATOM 278 O ARG A 16 -6.119 1.467 -0.434 1.00 0.00 O ATOM 279 CB ARG A 16 -3.608 2.027 -2.145 1.00 0.00 C ATOM 280 CG ARG A 16 -4.788 2.182 -3.107 1.00 0.00 C ATOM 281 CD ARG A 16 -4.753 1.107 -4.195 1.00 0.00 C ATOM 282 NE ARG A 16 -3.687 1.413 -5.175 1.00 0.00 N ATOM 283 CZ ARG A 16 -3.812 2.313 -6.174 1.00 0.00 C ATOM 284 NH1 ARG A 16 -4.960 3.006 -6.332 1.00 0.00 N ATOM 285 NH2 ARG A 16 -2.795 2.507 -6.992 1.00 0.00 N ATOM 0 H ARG A 16 -2.004 2.089 -0.183 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.466 3.481 -0.822 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.755 2.595 -2.516 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.302 0.982 -2.105 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.725 2.114 -2.553 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.760 3.170 -3.566 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.576 0.129 -3.746 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.718 1.056 -4.699 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.802 0.913 -5.091 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.741 2.852 -5.694 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.046 3.684 -7.089 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.931 1.981 -6.865 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.873 3.183 -7.752 1.00 0.00 H new ATOM 298 N LYS A 17 -4.389 0.713 0.812 1.00 0.00 N ATOM 299 CA LYS A 17 -5.180 -0.290 1.505 1.00 0.00 C ATOM 300 C LYS A 17 -5.791 0.328 2.763 1.00 0.00 C ATOM 301 O LYS A 17 -6.802 -0.157 3.269 1.00 0.00 O ATOM 302 CB LYS A 17 -4.339 -1.539 1.778 1.00 0.00 C ATOM 303 CG LYS A 17 -4.840 -2.728 0.955 1.00 0.00 C ATOM 304 CD LYS A 17 -3.704 -3.713 0.670 1.00 0.00 C ATOM 305 CE LYS A 17 -4.136 -4.764 -0.355 1.00 0.00 C ATOM 306 NZ LYS A 17 -3.796 -4.320 -1.726 1.00 0.00 N ATOM 0 H LYS A 17 -3.407 0.746 1.087 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.008 -0.622 0.879 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.295 -1.339 1.536 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.379 -1.784 2.839 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.641 -3.236 1.493 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.263 -2.373 0.015 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.834 -3.173 0.298 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.403 -4.204 1.595 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.644 -5.713 -0.141 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.209 -4.937 -0.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.096 -5.044 -2.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.285 -3.426 -1.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.768 -4.178 -1.800 1.00 0.00 H new ATOM 320 N MET A 18 -5.153 1.390 3.232 1.00 0.00 N ATOM 321 CA MET A 18 -5.621 2.079 4.423 1.00 0.00 C ATOM 322 C MET A 18 -6.836 2.956 4.107 1.00 0.00 C ATOM 323 O MET A 18 -7.761 3.054 4.911 1.00 0.00 O ATOM 324 CB MET A 18 -4.496 2.950 4.985 1.00 0.00 C ATOM 325 CG MET A 18 -4.379 2.784 6.501 1.00 0.00 C ATOM 326 SD MET A 18 -3.048 1.659 6.891 1.00 0.00 S ATOM 327 CE MET A 18 -3.986 0.261 7.484 1.00 0.00 C ATOM 0 H MET A 18 -4.316 1.790 2.809 1.00 0.00 H new ATOM 0 HA MET A 18 -5.916 1.332 5.160 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.552 2.680 4.512 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.686 3.996 4.744 1.00 0.00 H new ATOM 0 HG2 MET A 18 -4.197 3.752 6.968 1.00 0.00 H new ATOM 0 HG3 MET A 18 -5.317 2.405 6.907 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.304 -0.539 7.772 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.579 0.561 8.348 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.648 -0.094 6.694 1.00 0.00 H new ATOM 337 N ARG A 19 -6.793 3.568 2.933 1.00 0.00 N ATOM 338 CA ARG A 19 -7.878 4.432 2.501 1.00 0.00 C ATOM 339 C ARG A 19 -9.125 3.603 2.188 1.00 0.00 C ATOM 340 O ARG A 19 -10.219 3.920 2.655 1.00 0.00 O ATOM 341 CB ARG A 19 -7.483 5.233 1.258 1.00 0.00 C ATOM 342 CG ARG A 19 -7.268 6.709 1.603 1.00 0.00 C ATOM 343 CD ARG A 19 -5.905 6.925 2.262 1.00 0.00 C ATOM 344 NE ARG A 19 -5.964 8.085 3.179 1.00 0.00 N ATOM 345 CZ ARG A 19 -5.031 8.358 4.116 1.00 0.00 C ATOM 346 NH1 ARG A 19 -3.957 7.554 4.268 1.00 0.00 N ATOM 347 NH2 ARG A 19 -5.185 9.422 4.882 1.00 0.00 N ATOM 0 H ARG A 19 -6.024 3.483 2.268 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.093 5.125 3.314 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.570 4.819 0.829 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.261 5.142 0.500 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.338 7.312 0.697 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.058 7.048 2.273 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.612 6.031 2.812 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.145 7.093 1.499 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.760 8.718 3.098 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.846 6.733 3.673 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.257 7.767 4.978 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.000 10.024 4.761 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.489 9.642 5.595 1.00 0.00 H new ATOM 360 N LYS A 20 -8.920 2.557 1.403 1.00 0.00 N ATOM 361 CA LYS A 20 -10.014 1.680 1.022 1.00 0.00 C ATOM 362 C LYS A 20 -10.920 1.448 2.234 1.00 0.00 C ATOM 363 O LYS A 20 -12.120 1.710 2.175 1.00 0.00 O ATOM 364 CB LYS A 20 -9.475 0.389 0.401 1.00 0.00 C ATOM 365 CG LYS A 20 -10.290 -0.009 -0.830 1.00 0.00 C ATOM 366 CD LYS A 20 -9.414 -0.720 -1.863 1.00 0.00 C ATOM 367 CE LYS A 20 -9.653 -2.230 -1.839 1.00 0.00 C ATOM 368 NZ LYS A 20 -10.696 -2.605 -2.820 1.00 0.00 N ATOM 0 H LYS A 20 -8.011 2.296 1.020 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.626 2.146 0.250 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.430 0.524 0.122 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.507 -0.414 1.138 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -11.110 -0.663 -0.532 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -10.737 0.879 -1.277 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.630 -0.330 -2.858 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.364 -0.511 -1.660 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.725 -2.755 -2.067 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.957 -2.540 -0.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.846 -3.634 -2.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.585 -2.119 -2.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.391 -2.327 -3.774 1.00 0.00 H new ATOM 382 N LEU A 21 -10.309 0.959 3.304 1.00 0.00 N ATOM 383 CA LEU A 21 -11.046 0.688 4.527 1.00 0.00 C ATOM 384 C LEU A 21 -11.087 1.956 5.383 1.00 0.00 C ATOM 385 O LEU A 21 -10.638 3.016 4.951 1.00 0.00 O ATOM 386 CB LEU A 21 -10.457 -0.524 5.250 1.00 0.00 C ATOM 387 CG LEU A 21 -11.327 -1.782 5.271 1.00 0.00 C ATOM 388 CD1 LEU A 21 -12.667 -1.511 5.959 1.00 0.00 C ATOM 389 CD2 LEU A 21 -11.512 -2.343 3.858 1.00 0.00 C ATOM 0 H LEU A 21 -9.313 0.744 3.349 1.00 0.00 H new ATOM 0 HA LEU A 21 -12.078 0.423 4.300 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.504 -0.773 4.782 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.242 -0.238 6.280 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.813 -2.544 5.857 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -13.266 -2.422 5.960 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -12.491 -1.191 6.986 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -13.200 -0.727 5.421 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.134 -3.237 3.900 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -11.994 -1.594 3.230 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -10.539 -2.597 3.437 1.00 0.00 H new ATOM 401 N LYS A 22 -11.630 1.804 6.581 1.00 0.00 N ATOM 402 CA LYS A 22 -11.736 2.924 7.502 1.00 0.00 C ATOM 403 C LYS A 22 -10.479 2.983 8.373 1.00 0.00 C ATOM 404 O LYS A 22 -9.415 3.386 7.906 1.00 0.00 O ATOM 405 CB LYS A 22 -13.036 2.837 8.304 1.00 0.00 C ATOM 406 CG LYS A 22 -13.135 3.983 9.313 1.00 0.00 C ATOM 407 CD LYS A 22 -14.250 4.958 8.926 1.00 0.00 C ATOM 408 CE LYS A 22 -13.763 6.407 9.006 1.00 0.00 C ATOM 409 NZ LYS A 22 -13.726 7.016 7.658 1.00 0.00 N ATOM 0 H LYS A 22 -12.001 0.923 6.936 1.00 0.00 H new ATOM 0 HA LYS A 22 -11.789 3.864 6.954 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -13.889 2.870 7.626 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -13.082 1.882 8.827 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -13.327 3.581 10.308 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -12.184 4.513 9.362 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -14.593 4.741 7.914 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -15.105 4.821 9.589 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -14.423 6.984 9.654 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -12.770 6.439 9.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -13.394 7.999 7.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -13.078 6.475 7.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -14.680 7.003 7.245 1.00 0.00 H new ATOM 423 N LEU A 23 -10.643 2.574 9.622 1.00 0.00 N ATOM 424 CA LEU A 23 -9.536 2.576 10.563 1.00 0.00 C ATOM 425 C LEU A 23 -9.096 4.017 10.824 1.00 0.00 C ATOM 426 O LEU A 23 -9.412 4.917 10.047 1.00 0.00 O ATOM 427 CB LEU A 23 -8.408 1.670 10.063 1.00 0.00 C ATOM 428 CG LEU A 23 -8.508 0.195 10.459 1.00 0.00 C ATOM 429 CD1 LEU A 23 -8.786 -0.683 9.237 1.00 0.00 C ATOM 430 CD2 LEU A 23 -7.256 -0.256 11.215 1.00 0.00 C ATOM 0 H LEU A 23 -11.527 2.239 10.005 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.849 2.160 11.521 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -8.374 1.732 8.975 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.462 2.062 10.435 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.353 0.080 11.138 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.852 -1.726 9.546 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.727 -0.380 8.778 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.977 -0.569 8.516 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.353 -1.308 11.485 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.380 -0.123 10.580 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.142 0.341 12.120 1.00 0.00 H new TER 442 LEU A 23