USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=2 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+ 180:sc= 0 (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 11.809 11.077 -6.794 1.00 0.00 N ATOM 2 CA SER A 1 12.512 11.180 -8.061 1.00 0.00 C ATOM 3 C SER A 1 13.798 10.351 -8.015 1.00 0.00 C ATOM 4 O SER A 1 14.897 10.903 -8.036 1.00 0.00 O ATOM 5 CB SER A 1 12.833 12.638 -8.396 1.00 0.00 C ATOM 6 OG SER A 1 11.715 13.313 -8.966 1.00 0.00 O ATOM 0 H1 SER A 1 10.937 11.643 -6.834 1.00 0.00 H new ATOM 0 H2 SER A 1 11.568 10.082 -6.611 1.00 0.00 H new ATOM 0 H3 SER A 1 12.418 11.432 -6.029 1.00 0.00 H new ATOM 0 HA SER A 1 11.863 10.790 -8.845 1.00 0.00 H new ATOM 0 HB2 SER A 1 13.147 13.157 -7.491 1.00 0.00 H new ATOM 0 HB3 SER A 1 13.672 12.674 -9.091 1.00 0.00 H new ATOM 0 HG SER A 1 11.959 14.241 -9.164 1.00 0.00 H new ATOM 12 N LEU A 2 13.617 9.040 -7.951 1.00 0.00 N ATOM 13 CA LEU A 2 14.749 8.130 -7.901 1.00 0.00 C ATOM 14 C LEU A 2 14.241 6.688 -7.975 1.00 0.00 C ATOM 15 O LEU A 2 14.598 5.948 -8.891 1.00 0.00 O ATOM 16 CB LEU A 2 15.612 8.416 -6.670 1.00 0.00 C ATOM 17 CG LEU A 2 16.839 7.520 -6.489 1.00 0.00 C ATOM 18 CD1 LEU A 2 18.125 8.278 -6.822 1.00 0.00 C ATOM 19 CD2 LEU A 2 16.876 6.918 -5.083 1.00 0.00 C ATOM 0 H LEU A 2 12.704 8.586 -7.933 1.00 0.00 H new ATOM 0 HA LEU A 2 15.401 8.284 -8.761 1.00 0.00 H new ATOM 0 HB2 LEU A 2 15.947 9.452 -6.718 1.00 0.00 H new ATOM 0 HB3 LEU A 2 14.986 8.325 -5.783 1.00 0.00 H new ATOM 0 HG LEU A 2 16.763 6.691 -7.192 1.00 0.00 H new ATOM 0 HD11 LEU A 2 18.982 7.618 -6.685 1.00 0.00 H new ATOM 0 HD12 LEU A 2 18.090 8.617 -7.857 1.00 0.00 H new ATOM 0 HD13 LEU A 2 18.221 9.139 -6.161 1.00 0.00 H new ATOM 0 HD21 LEU A 2 17.758 6.286 -4.981 1.00 0.00 H new ATOM 0 HD22 LEU A 2 16.917 7.719 -4.345 1.00 0.00 H new ATOM 0 HD23 LEU A 2 15.980 6.320 -4.920 1.00 0.00 H new ATOM 31 N LYS A 3 13.417 6.334 -7.000 1.00 0.00 N ATOM 32 CA LYS A 3 12.858 4.994 -6.944 1.00 0.00 C ATOM 33 C LYS A 3 13.960 3.973 -7.232 1.00 0.00 C ATOM 34 O LYS A 3 15.142 4.315 -7.235 1.00 0.00 O ATOM 35 CB LYS A 3 11.652 4.877 -7.878 1.00 0.00 C ATOM 36 CG LYS A 3 12.053 4.249 -9.214 1.00 0.00 C ATOM 37 CD LYS A 3 11.203 4.807 -10.359 1.00 0.00 C ATOM 38 CE LYS A 3 10.161 3.785 -10.817 1.00 0.00 C ATOM 39 NZ LYS A 3 8.795 4.266 -10.513 1.00 0.00 N ATOM 0 H LYS A 3 13.123 6.951 -6.243 1.00 0.00 H new ATOM 0 HA LYS A 3 12.480 4.781 -5.944 1.00 0.00 H new ATOM 0 HB2 LYS A 3 10.879 4.272 -7.405 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.224 5.864 -8.050 1.00 0.00 H new ATOM 0 HG2 LYS A 3 13.107 4.445 -9.410 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.934 3.167 -9.162 1.00 0.00 H new ATOM 0 HD2 LYS A 3 10.704 5.720 -10.035 1.00 0.00 H new ATOM 0 HD3 LYS A 3 11.846 5.076 -11.197 1.00 0.00 H new ATOM 0 HE2 LYS A 3 10.261 3.610 -11.888 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.336 2.831 -10.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.100 3.560 -10.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.698 4.411 -9.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.626 5.165 -11.007 1.00 0.00 H new ATOM 53 N GLY A 4 13.534 2.741 -7.467 1.00 0.00 N ATOM 54 CA GLY A 4 14.471 1.668 -7.756 1.00 0.00 C ATOM 55 C GLY A 4 13.888 0.310 -7.359 1.00 0.00 C ATOM 56 O GLY A 4 13.642 -0.538 -8.216 1.00 0.00 O ATOM 0 H GLY A 4 12.553 2.462 -7.463 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.712 1.668 -8.819 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.403 1.839 -7.217 1.00 0.00 H new ATOM 60 N PHE A 5 13.684 0.145 -6.061 1.00 0.00 N ATOM 61 CA PHE A 5 13.134 -1.095 -5.540 1.00 0.00 C ATOM 62 C PHE A 5 11.605 -1.047 -5.509 1.00 0.00 C ATOM 63 O PHE A 5 11.011 0.022 -5.644 1.00 0.00 O ATOM 64 CB PHE A 5 13.656 -1.249 -4.110 1.00 0.00 C ATOM 65 CG PHE A 5 14.360 -2.582 -3.846 1.00 0.00 C ATOM 66 CD1 PHE A 5 13.626 -3.709 -3.641 1.00 0.00 C ATOM 67 CD2 PHE A 5 15.718 -2.641 -3.816 1.00 0.00 C ATOM 68 CE1 PHE A 5 14.279 -4.947 -3.396 1.00 0.00 C ATOM 69 CE2 PHE A 5 16.371 -3.878 -3.571 1.00 0.00 C ATOM 70 CZ PHE A 5 15.638 -5.004 -3.366 1.00 0.00 C ATOM 0 H PHE A 5 13.890 0.850 -5.353 1.00 0.00 H new ATOM 0 HA PHE A 5 13.432 -1.930 -6.175 1.00 0.00 H new ATOM 0 HB2 PHE A 5 14.349 -0.435 -3.897 1.00 0.00 H new ATOM 0 HB3 PHE A 5 12.822 -1.147 -3.416 1.00 0.00 H new ATOM 0 HD1 PHE A 5 12.547 -3.663 -3.664 1.00 0.00 H new ATOM 0 HD2 PHE A 5 16.301 -1.746 -3.979 1.00 0.00 H new ATOM 0 HE1 PHE A 5 13.697 -5.842 -3.234 1.00 0.00 H new ATOM 0 HE2 PHE A 5 17.450 -3.924 -3.548 1.00 0.00 H new ATOM 0 HZ PHE A 5 16.135 -5.945 -3.179 1.00 0.00 H new ATOM 80 N ARG A 6 11.012 -2.219 -5.332 1.00 0.00 N ATOM 81 CA ARG A 6 9.563 -2.323 -5.282 1.00 0.00 C ATOM 82 C ARG A 6 9.049 -1.922 -3.899 1.00 0.00 C ATOM 83 O ARG A 6 7.868 -1.618 -3.735 1.00 0.00 O ATOM 84 CB ARG A 6 9.104 -3.749 -5.596 1.00 0.00 C ATOM 85 CG ARG A 6 7.695 -3.751 -6.194 1.00 0.00 C ATOM 86 CD ARG A 6 6.950 -5.039 -5.835 1.00 0.00 C ATOM 87 NE ARG A 6 6.702 -5.837 -7.056 1.00 0.00 N ATOM 88 CZ ARG A 6 5.765 -6.805 -7.150 1.00 0.00 C ATOM 89 NH1 ARG A 6 4.979 -7.102 -6.094 1.00 0.00 N ATOM 90 NH2 ARG A 6 5.630 -7.456 -8.290 1.00 0.00 N ATOM 0 H ARG A 6 11.508 -3.104 -5.222 1.00 0.00 H new ATOM 0 HA ARG A 6 9.155 -1.647 -6.034 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.800 -4.214 -6.294 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.118 -4.348 -4.686 1.00 0.00 H new ATOM 0 HG2 ARG A 6 7.138 -2.890 -5.825 1.00 0.00 H new ATOM 0 HG3 ARG A 6 7.756 -3.651 -7.278 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.535 -5.621 -5.123 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.004 -4.799 -5.349 1.00 0.00 H new ATOM 0 HE ARG A 6 7.274 -5.644 -7.878 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.090 -6.594 -5.217 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.274 -7.835 -6.173 1.00 0.00 H new ATOM 0 HH21 ARG A 6 6.228 -7.225 -9.083 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.927 -8.190 -8.378 1.00 0.00 H new ATOM 103 N LEU A 7 9.962 -1.934 -2.937 1.00 0.00 N ATOM 104 CA LEU A 7 9.615 -1.575 -1.573 1.00 0.00 C ATOM 105 C LEU A 7 8.812 -0.272 -1.580 1.00 0.00 C ATOM 106 O LEU A 7 7.733 -0.201 -0.994 1.00 0.00 O ATOM 107 CB LEU A 7 10.870 -1.518 -0.698 1.00 0.00 C ATOM 108 CG LEU A 7 11.186 -2.783 0.102 1.00 0.00 C ATOM 109 CD1 LEU A 7 10.080 -3.083 1.115 1.00 0.00 C ATOM 110 CD2 LEU A 7 11.449 -3.969 -0.829 1.00 0.00 C ATOM 0 H LEU A 7 10.940 -2.187 -3.076 1.00 0.00 H new ATOM 0 HA LEU A 7 8.978 -2.340 -1.129 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.724 -1.293 -1.336 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.765 -0.687 -0.000 1.00 0.00 H new ATOM 0 HG LEU A 7 12.101 -2.609 0.668 1.00 0.00 H new ATOM 0 HD11 LEU A 7 10.330 -3.987 1.670 1.00 0.00 H new ATOM 0 HD12 LEU A 7 9.985 -2.247 1.808 1.00 0.00 H new ATOM 0 HD13 LEU A 7 9.136 -3.229 0.590 1.00 0.00 H new ATOM 0 HD21 LEU A 7 11.671 -4.856 -0.235 1.00 0.00 H new ATOM 0 HD22 LEU A 7 10.566 -4.154 -1.441 1.00 0.00 H new ATOM 0 HD23 LEU A 7 12.297 -3.743 -1.475 1.00 0.00 H new ATOM 122 N VAL A 8 9.369 0.725 -2.252 1.00 0.00 N ATOM 123 CA VAL A 8 8.718 2.021 -2.344 1.00 0.00 C ATOM 124 C VAL A 8 7.314 1.841 -2.926 1.00 0.00 C ATOM 125 O VAL A 8 6.374 2.512 -2.503 1.00 0.00 O ATOM 126 CB VAL A 8 9.584 2.985 -3.159 1.00 0.00 C ATOM 127 CG1 VAL A 8 8.898 4.343 -3.312 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.971 3.139 -2.532 1.00 0.00 C ATOM 0 H VAL A 8 10.264 0.661 -2.738 1.00 0.00 H new ATOM 0 HA VAL A 8 8.606 2.463 -1.354 1.00 0.00 H new ATOM 0 HB VAL A 8 9.711 2.560 -4.155 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.535 5.009 -3.895 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.944 4.213 -3.823 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.726 4.777 -2.327 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.566 3.829 -3.130 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.871 3.530 -1.519 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.465 2.168 -2.499 1.00 0.00 H new ATOM 138 N LEU A 9 7.217 0.935 -3.886 1.00 0.00 N ATOM 139 CA LEU A 9 5.944 0.658 -4.529 1.00 0.00 C ATOM 140 C LEU A 9 5.020 -0.051 -3.537 1.00 0.00 C ATOM 141 O LEU A 9 3.799 0.057 -3.636 1.00 0.00 O ATOM 142 CB LEU A 9 6.159 -0.116 -5.831 1.00 0.00 C ATOM 143 CG LEU A 9 6.118 0.713 -7.118 1.00 0.00 C ATOM 144 CD1 LEU A 9 6.968 0.066 -8.213 1.00 0.00 C ATOM 145 CD2 LEU A 9 4.677 0.946 -7.574 1.00 0.00 C ATOM 0 H LEU A 9 8.000 0.382 -4.235 1.00 0.00 H new ATOM 0 HA LEU A 9 5.451 1.587 -4.815 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.125 -0.619 -5.777 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.398 -0.893 -5.898 1.00 0.00 H new ATOM 0 HG LEU A 9 6.551 1.691 -6.909 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.922 0.674 -9.116 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.002 -0.006 -7.876 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.586 -0.932 -8.428 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.676 1.537 -8.490 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.195 -0.014 -7.761 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.131 1.481 -6.797 1.00 0.00 H new ATOM 157 N PHE A 10 5.638 -0.761 -2.605 1.00 0.00 N ATOM 158 CA PHE A 10 4.886 -1.488 -1.596 1.00 0.00 C ATOM 159 C PHE A 10 4.354 -0.540 -0.519 1.00 0.00 C ATOM 160 O PHE A 10 3.370 -0.846 0.151 1.00 0.00 O ATOM 161 CB PHE A 10 5.850 -2.484 -0.951 1.00 0.00 C ATOM 162 CG PHE A 10 5.193 -3.798 -0.520 1.00 0.00 C ATOM 163 CD1 PHE A 10 4.511 -3.863 0.654 1.00 0.00 C ATOM 164 CD2 PHE A 10 5.291 -4.899 -1.312 1.00 0.00 C ATOM 165 CE1 PHE A 10 3.900 -5.081 1.054 1.00 0.00 C ATOM 166 CE2 PHE A 10 4.681 -6.117 -0.912 1.00 0.00 C ATOM 167 CZ PHE A 10 3.998 -6.182 0.263 1.00 0.00 C ATOM 0 H PHE A 10 6.651 -0.849 -2.527 1.00 0.00 H new ATOM 0 HA PHE A 10 4.033 -1.987 -2.056 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.652 -2.705 -1.655 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.310 -2.017 -0.080 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.434 -2.988 1.283 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.833 -4.847 -2.245 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.358 -5.132 1.986 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.759 -6.992 -1.540 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.534 -7.108 0.567 1.00 0.00 H new ATOM 177 N VAL A 11 5.031 0.592 -0.387 1.00 0.00 N ATOM 178 CA VAL A 11 4.639 1.587 0.598 1.00 0.00 C ATOM 179 C VAL A 11 3.369 2.295 0.123 1.00 0.00 C ATOM 180 O VAL A 11 2.429 2.476 0.896 1.00 0.00 O ATOM 181 CB VAL A 11 5.799 2.550 0.858 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.289 3.890 1.393 1.00 0.00 C ATOM 183 CG2 VAL A 11 6.821 1.932 1.812 1.00 0.00 C ATOM 0 H VAL A 11 5.847 0.842 -0.945 1.00 0.00 H new ATOM 0 HA VAL A 11 4.409 1.112 1.551 1.00 0.00 H new ATOM 0 HB VAL A 11 6.299 2.737 -0.092 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.133 4.556 1.570 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.617 4.341 0.663 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.753 3.728 2.328 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.635 2.637 1.980 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.339 1.701 2.762 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.219 1.016 1.375 1.00 0.00 H new ATOM 193 N LYS A 12 3.381 2.676 -1.146 1.00 0.00 N ATOM 194 CA LYS A 12 2.241 3.361 -1.732 1.00 0.00 C ATOM 195 C LYS A 12 1.067 2.386 -1.841 1.00 0.00 C ATOM 196 O LYS A 12 -0.057 2.793 -2.131 1.00 0.00 O ATOM 197 CB LYS A 12 2.630 4.005 -3.064 1.00 0.00 C ATOM 198 CG LYS A 12 2.017 5.399 -3.199 1.00 0.00 C ATOM 199 CD LYS A 12 2.947 6.467 -2.621 1.00 0.00 C ATOM 200 CE LYS A 12 2.552 7.862 -3.109 1.00 0.00 C ATOM 201 NZ LYS A 12 3.328 8.900 -2.395 1.00 0.00 N ATOM 0 H LYS A 12 4.162 2.523 -1.785 1.00 0.00 H new ATOM 0 HA LYS A 12 1.918 4.180 -1.090 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.716 4.073 -3.136 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.295 3.375 -3.888 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.821 5.613 -4.250 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.058 5.429 -2.683 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.910 6.435 -1.532 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.976 6.254 -2.912 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.728 7.942 -4.182 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.486 8.022 -2.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.047 9.841 -2.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.140 8.834 -1.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.343 8.756 -2.570 1.00 0.00 H new ATOM 215 N ARG A 13 1.368 1.118 -1.601 1.00 0.00 N ATOM 216 CA ARG A 13 0.351 0.083 -1.667 1.00 0.00 C ATOM 217 C ARG A 13 -0.404 -0.006 -0.339 1.00 0.00 C ATOM 218 O ARG A 13 -1.619 -0.201 -0.324 1.00 0.00 O ATOM 219 CB ARG A 13 0.972 -1.280 -1.985 1.00 0.00 C ATOM 220 CG ARG A 13 0.629 -1.719 -3.410 1.00 0.00 C ATOM 221 CD ARG A 13 1.852 -1.620 -4.324 1.00 0.00 C ATOM 222 NE ARG A 13 1.698 -2.533 -5.478 1.00 0.00 N ATOM 223 CZ ARG A 13 0.795 -2.357 -6.466 1.00 0.00 C ATOM 224 NH1 ARG A 13 -0.043 -1.298 -6.449 1.00 0.00 N ATOM 225 NH2 ARG A 13 0.744 -3.237 -7.450 1.00 0.00 N ATOM 0 H ARG A 13 2.301 0.784 -1.361 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.342 0.350 -2.465 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.054 -1.227 -1.867 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.610 -2.023 -1.275 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.261 -2.745 -3.399 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.174 -1.096 -3.803 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.972 -0.595 -4.675 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.754 -1.874 -3.767 1.00 0.00 H new ATOM 0 HE ARG A 13 2.312 -3.346 -5.530 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.003 -0.623 -5.685 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.722 -1.173 -7.200 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.381 -4.034 -7.455 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.068 -3.120 -8.205 1.00 0.00 H new ATOM 238 N TYR A 14 0.347 0.139 0.743 1.00 0.00 N ATOM 239 CA TYR A 14 -0.236 0.077 2.072 1.00 0.00 C ATOM 240 C TYR A 14 -1.073 1.325 2.362 1.00 0.00 C ATOM 241 O TYR A 14 -2.042 1.266 3.116 1.00 0.00 O ATOM 242 CB TYR A 14 0.942 0.028 3.047 1.00 0.00 C ATOM 243 CG TYR A 14 1.188 1.343 3.792 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.249 1.815 4.686 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.347 2.056 3.568 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.481 3.051 5.387 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.579 3.292 4.269 1.00 0.00 C ATOM 248 CZ TYR A 14 1.635 3.729 5.144 1.00 0.00 C ATOM 249 OH TYR A 14 1.853 4.896 5.805 1.00 0.00 O ATOM 0 H TYR A 14 1.354 0.299 0.726 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.891 -0.789 2.164 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.765 -0.763 3.776 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.844 -0.241 2.498 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.660 1.258 4.860 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.081 1.687 2.867 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.245 3.431 6.090 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.483 3.859 4.103 1.00 0.00 H new ATOM 0 HH TYR A 14 2.717 5.269 5.533 1.00 0.00 H new ATOM 259 N VAL A 15 -0.666 2.427 1.748 1.00 0.00 N ATOM 260 CA VAL A 15 -1.366 3.688 1.931 1.00 0.00 C ATOM 261 C VAL A 15 -2.686 3.650 1.158 1.00 0.00 C ATOM 262 O VAL A 15 -3.622 4.376 1.487 1.00 0.00 O ATOM 263 CB VAL A 15 -0.463 4.851 1.517 1.00 0.00 C ATOM 264 CG1 VAL A 15 -0.996 6.178 2.062 1.00 0.00 C ATOM 265 CG2 VAL A 15 0.980 4.614 1.968 1.00 0.00 C ATOM 0 H VAL A 15 0.139 2.473 1.124 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.610 3.842 2.982 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.468 4.908 0.428 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.336 6.989 1.754 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.998 6.356 1.670 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.034 6.135 3.150 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.600 5.456 1.661 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.011 4.518 3.053 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.358 3.699 1.512 1.00 0.00 H new ATOM 275 N ARG A 16 -2.717 2.796 0.146 1.00 0.00 N ATOM 276 CA ARG A 16 -3.907 2.654 -0.677 1.00 0.00 C ATOM 277 C ARG A 16 -4.837 1.593 -0.086 1.00 0.00 C ATOM 278 O ARG A 16 -6.030 1.571 -0.387 1.00 0.00 O ATOM 279 CB ARG A 16 -3.543 2.263 -2.110 1.00 0.00 C ATOM 280 CG ARG A 16 -4.760 2.359 -3.032 1.00 0.00 C ATOM 281 CD ARG A 16 -4.410 3.091 -4.329 1.00 0.00 C ATOM 282 NE ARG A 16 -5.210 4.330 -4.442 1.00 0.00 N ATOM 283 CZ ARG A 16 -4.893 5.493 -3.834 1.00 0.00 C ATOM 284 NH1 ARG A 16 -3.790 5.585 -3.062 1.00 0.00 N ATOM 285 NH2 ARG A 16 -5.681 6.540 -4.004 1.00 0.00 N ATOM 0 H ARG A 16 -1.938 2.195 -0.123 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.415 3.618 -0.694 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.751 2.915 -2.478 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.151 1.246 -2.125 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.126 1.358 -3.262 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.567 2.884 -2.521 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.347 3.332 -4.345 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.603 2.444 -5.185 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.054 4.304 -5.015 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.188 4.772 -2.934 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.558 6.468 -2.607 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.514 6.462 -4.587 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.456 7.426 -3.552 1.00 0.00 H new ATOM 298 N LYS A 17 -4.256 0.739 0.743 1.00 0.00 N ATOM 299 CA LYS A 17 -5.019 -0.323 1.378 1.00 0.00 C ATOM 300 C LYS A 17 -5.715 0.230 2.624 1.00 0.00 C ATOM 301 O LYS A 17 -6.716 -0.323 3.077 1.00 0.00 O ATOM 302 CB LYS A 17 -4.123 -1.531 1.660 1.00 0.00 C ATOM 303 CG LYS A 17 -4.554 -2.740 0.827 1.00 0.00 C ATOM 304 CD LYS A 17 -3.392 -3.716 0.634 1.00 0.00 C ATOM 305 CE LYS A 17 -3.874 -5.165 0.729 1.00 0.00 C ATOM 306 NZ LYS A 17 -3.144 -5.884 1.798 1.00 0.00 N ATOM 0 H LYS A 17 -3.267 0.760 0.990 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.800 -0.683 0.709 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.087 -1.280 1.434 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.167 -1.781 2.720 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.383 -3.249 1.320 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.918 -2.406 -0.145 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.927 -3.546 -0.337 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.628 -3.532 1.390 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.944 -5.186 0.934 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.722 -5.669 -0.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.483 -6.866 1.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.126 -5.880 1.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.310 -5.412 2.710 1.00 0.00 H new ATOM 320 N MET A 18 -5.157 1.314 3.142 1.00 0.00 N ATOM 321 CA MET A 18 -5.711 1.947 4.326 1.00 0.00 C ATOM 322 C MET A 18 -6.917 2.819 3.968 1.00 0.00 C ATOM 323 O MET A 18 -7.955 2.750 4.625 1.00 0.00 O ATOM 324 CB MET A 18 -4.638 2.810 4.994 1.00 0.00 C ATOM 325 CG MET A 18 -4.339 2.312 6.410 1.00 0.00 C ATOM 326 SD MET A 18 -4.942 3.488 7.610 1.00 0.00 S ATOM 327 CE MET A 18 -5.206 2.401 9.003 1.00 0.00 C ATOM 0 H MET A 18 -4.327 1.770 2.763 1.00 0.00 H new ATOM 0 HA MET A 18 -6.041 1.166 5.011 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.726 2.790 4.397 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.971 3.847 5.032 1.00 0.00 H new ATOM 0 HG2 MET A 18 -4.810 1.342 6.570 1.00 0.00 H new ATOM 0 HG3 MET A 18 -3.266 2.170 6.535 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.585 2.977 9.847 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.930 1.633 8.733 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.263 1.929 9.280 1.00 0.00 H new ATOM 337 N ARG A 19 -6.739 3.620 2.927 1.00 0.00 N ATOM 338 CA ARG A 19 -7.800 4.504 2.474 1.00 0.00 C ATOM 339 C ARG A 19 -8.893 3.702 1.764 1.00 0.00 C ATOM 340 O ARG A 19 -10.077 3.872 2.050 1.00 0.00 O ATOM 341 CB ARG A 19 -7.258 5.570 1.520 1.00 0.00 C ATOM 342 CG ARG A 19 -6.971 6.876 2.262 1.00 0.00 C ATOM 343 CD ARG A 19 -5.467 7.066 2.476 1.00 0.00 C ATOM 344 NE ARG A 19 -5.066 8.430 2.065 1.00 0.00 N ATOM 345 CZ ARG A 19 -5.090 9.505 2.882 1.00 0.00 C ATOM 346 NH1 ARG A 19 -5.497 9.382 4.163 1.00 0.00 N ATOM 347 NH2 ARG A 19 -4.709 10.677 2.408 1.00 0.00 N ATOM 0 H ARG A 19 -5.877 3.675 2.385 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.219 4.997 3.352 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.345 5.209 1.046 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.980 5.751 0.724 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.370 7.716 1.694 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.481 6.871 3.225 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.217 6.905 3.525 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.913 6.326 1.899 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.752 8.567 1.104 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.789 8.472 4.520 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.512 10.199 4.774 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.403 10.760 1.439 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.721 11.499 3.011 1.00 0.00 H new ATOM 360 N LYS A 20 -8.456 2.845 0.853 1.00 0.00 N ATOM 361 CA LYS A 20 -9.382 2.016 0.101 1.00 0.00 C ATOM 362 C LYS A 20 -9.379 0.600 0.680 1.00 0.00 C ATOM 363 O LYS A 20 -8.514 -0.209 0.348 1.00 0.00 O ATOM 364 CB LYS A 20 -9.058 2.071 -1.393 1.00 0.00 C ATOM 365 CG LYS A 20 -9.971 3.062 -2.117 1.00 0.00 C ATOM 366 CD LYS A 20 -10.040 2.751 -3.614 1.00 0.00 C ATOM 367 CE LYS A 20 -8.828 3.324 -4.350 1.00 0.00 C ATOM 368 NZ LYS A 20 -9.260 4.104 -5.531 1.00 0.00 N ATOM 0 H LYS A 20 -7.473 2.707 0.619 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.399 2.397 0.197 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.017 2.362 -1.532 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.173 1.079 -1.830 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.972 3.021 -1.687 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.602 4.077 -1.969 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.084 1.672 -3.763 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.955 3.168 -4.034 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.254 3.960 -3.677 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.169 2.514 -4.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.425 4.486 -6.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.789 3.487 -6.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.871 4.888 -5.225 1.00 0.00 H new ATOM 382 N LEU A 21 -10.357 0.343 1.536 1.00 0.00 N ATOM 383 CA LEU A 21 -10.479 -0.962 2.164 1.00 0.00 C ATOM 384 C LEU A 21 -11.767 -1.635 1.687 1.00 0.00 C ATOM 385 O LEU A 21 -12.596 -1.004 1.035 1.00 0.00 O ATOM 386 CB LEU A 21 -10.377 -0.835 3.686 1.00 0.00 C ATOM 387 CG LEU A 21 -11.532 -0.106 4.377 1.00 0.00 C ATOM 388 CD1 LEU A 21 -12.789 -0.979 4.410 1.00 0.00 C ATOM 389 CD2 LEU A 21 -11.126 0.366 5.773 1.00 0.00 C ATOM 0 H LEU A 21 -11.073 1.016 1.810 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.653 -1.608 1.865 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.300 -1.836 4.110 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.450 -0.315 3.926 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.772 0.783 3.794 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -13.595 -0.438 4.906 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -13.089 -1.223 3.391 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -12.579 -1.898 4.956 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.965 0.881 6.241 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -10.843 -0.494 6.380 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -10.280 1.049 5.695 1.00 0.00 H new ATOM 401 N LYS A 22 -11.893 -2.908 2.032 1.00 0.00 N ATOM 402 CA LYS A 22 -13.067 -3.674 1.648 1.00 0.00 C ATOM 403 C LYS A 22 -14.253 -3.255 2.519 1.00 0.00 C ATOM 404 O LYS A 22 -14.844 -2.198 2.302 1.00 0.00 O ATOM 405 CB LYS A 22 -12.768 -5.174 1.697 1.00 0.00 C ATOM 406 CG LYS A 22 -12.165 -5.657 0.377 1.00 0.00 C ATOM 407 CD LYS A 22 -11.073 -6.700 0.621 1.00 0.00 C ATOM 408 CE LYS A 22 -11.656 -7.968 1.248 1.00 0.00 C ATOM 409 NZ LYS A 22 -11.450 -9.131 0.355 1.00 0.00 N ATOM 0 H LYS A 22 -11.202 -3.428 2.573 1.00 0.00 H new ATOM 0 HA LYS A 22 -13.339 -3.460 0.614 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -12.078 -5.384 2.514 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -13.686 -5.725 1.905 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -12.948 -6.085 -0.249 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -11.748 -4.810 -0.168 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.585 -6.948 -0.321 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.308 -6.284 1.277 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -11.183 -8.154 2.212 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -12.721 -7.831 1.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.852 -9.983 0.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.922 -8.957 -0.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.432 -9.271 0.196 1.00 0.00 H new ATOM 423 N LEU A 23 -14.565 -4.105 3.486 1.00 0.00 N ATOM 424 CA LEU A 23 -15.670 -3.835 4.391 1.00 0.00 C ATOM 425 C LEU A 23 -15.116 -3.384 5.744 1.00 0.00 C ATOM 426 O LEU A 23 -15.753 -2.603 6.450 1.00 0.00 O ATOM 427 CB LEU A 23 -16.597 -5.048 4.479 1.00 0.00 C ATOM 428 CG LEU A 23 -18.049 -4.815 4.055 1.00 0.00 C ATOM 429 CD1 LEU A 23 -18.732 -3.800 4.973 1.00 0.00 C ATOM 430 CD2 LEU A 23 -18.130 -4.404 2.584 1.00 0.00 C ATOM 0 H LEU A 23 -14.073 -4.981 3.663 1.00 0.00 H new ATOM 0 HA LEU A 23 -16.285 -3.020 4.010 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -16.182 -5.843 3.860 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -16.593 -5.409 5.507 1.00 0.00 H new ATOM 0 HG LEU A 23 -18.591 -5.755 4.157 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -19.762 -3.653 4.650 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -18.723 -4.172 5.997 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -18.198 -2.851 4.927 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -19.172 -4.244 2.308 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -17.569 -3.482 2.432 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -17.706 -5.193 1.962 1.00 0.00 H new TER 442 LEU A 23