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 15.836 6.927 -12.760 1.00 0.00 N ATOM 2 CA SER A 1 16.066 7.945 -11.749 1.00 0.00 C ATOM 3 C SER A 1 15.293 7.601 -10.474 1.00 0.00 C ATOM 4 O SER A 1 15.885 7.459 -9.405 1.00 0.00 O ATOM 5 CB SER A 1 15.659 9.330 -12.259 1.00 0.00 C ATOM 6 OG SER A 1 16.489 9.770 -13.329 1.00 0.00 O ATOM 0 H1 SER A 1 16.365 7.169 -13.622 1.00 0.00 H new ATOM 0 H2 SER A 1 16.158 6.005 -12.403 1.00 0.00 H new ATOM 0 H3 SER A 1 14.820 6.878 -12.979 1.00 0.00 H new ATOM 0 HA SER A 1 17.132 7.969 -11.524 1.00 0.00 H new ATOM 0 HB2 SER A 1 14.622 9.303 -12.592 1.00 0.00 H new ATOM 0 HB3 SER A 1 15.712 10.048 -11.440 1.00 0.00 H new ATOM 0 HG SER A 1 16.196 10.656 -13.627 1.00 0.00 H new ATOM 12 N LEU A 2 13.983 7.477 -10.629 1.00 0.00 N ATOM 13 CA LEU A 2 13.124 7.152 -9.504 1.00 0.00 C ATOM 14 C LEU A 2 13.686 5.930 -8.775 1.00 0.00 C ATOM 15 O LEU A 2 14.380 5.110 -9.374 1.00 0.00 O ATOM 16 CB LEU A 2 11.677 6.980 -9.967 1.00 0.00 C ATOM 17 CG LEU A 2 10.627 6.861 -8.860 1.00 0.00 C ATOM 18 CD1 LEU A 2 9.412 7.741 -9.159 1.00 0.00 C ATOM 19 CD2 LEU A 2 10.234 5.400 -8.631 1.00 0.00 C ATOM 0 H LEU A 2 13.496 7.596 -11.517 1.00 0.00 H new ATOM 0 HA LEU A 2 13.109 7.973 -8.787 1.00 0.00 H new ATOM 0 HB2 LEU A 2 11.415 7.829 -10.599 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.620 6.089 -10.592 1.00 0.00 H new ATOM 0 HG LEU A 2 11.067 7.225 -7.932 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.681 7.637 -8.357 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.726 8.782 -9.232 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.962 7.431 -10.102 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.487 5.344 -7.839 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.820 4.986 -9.551 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.115 4.828 -8.340 1.00 0.00 H new ATOM 31 N LYS A 3 13.364 5.845 -7.492 1.00 0.00 N ATOM 32 CA LYS A 3 13.828 4.737 -6.676 1.00 0.00 C ATOM 33 C LYS A 3 13.615 3.425 -7.435 1.00 0.00 C ATOM 34 O LYS A 3 12.738 3.336 -8.292 1.00 0.00 O ATOM 35 CB LYS A 3 13.159 4.767 -5.300 1.00 0.00 C ATOM 36 CG LYS A 3 14.167 4.453 -4.193 1.00 0.00 C ATOM 37 CD LYS A 3 14.415 5.680 -3.313 1.00 0.00 C ATOM 38 CE LYS A 3 14.502 5.288 -1.836 1.00 0.00 C ATOM 39 NZ LYS A 3 13.578 6.111 -1.026 1.00 0.00 N ATOM 0 H LYS A 3 12.787 6.526 -6.998 1.00 0.00 H new ATOM 0 HA LYS A 3 14.898 4.826 -6.487 1.00 0.00 H new ATOM 0 HB2 LYS A 3 12.718 5.749 -5.127 1.00 0.00 H new ATOM 0 HB3 LYS A 3 12.345 4.043 -5.272 1.00 0.00 H new ATOM 0 HG2 LYS A 3 13.796 3.631 -3.581 1.00 0.00 H new ATOM 0 HG3 LYS A 3 15.107 4.122 -4.635 1.00 0.00 H new ATOM 0 HD2 LYS A 3 15.340 6.170 -3.618 1.00 0.00 H new ATOM 0 HD3 LYS A 3 13.611 6.402 -3.454 1.00 0.00 H new ATOM 0 HE2 LYS A 3 14.256 4.233 -1.719 1.00 0.00 H new ATOM 0 HE3 LYS A 3 15.523 5.419 -1.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 13.650 5.832 -0.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 13.831 7.115 -1.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 12.603 5.966 -1.357 1.00 0.00 H new ATOM 53 N GLY A 4 14.431 2.440 -7.091 1.00 0.00 N ATOM 54 CA GLY A 4 14.343 1.138 -7.729 1.00 0.00 C ATOM 55 C GLY A 4 13.622 0.134 -6.828 1.00 0.00 C ATOM 56 O GLY A 4 12.639 -0.481 -7.240 1.00 0.00 O ATOM 0 H GLY A 4 15.157 2.517 -6.378 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.812 1.228 -8.677 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.344 0.773 -7.958 1.00 0.00 H new ATOM 60 N PHE A 5 14.137 -0.001 -5.615 1.00 0.00 N ATOM 61 CA PHE A 5 13.556 -0.920 -4.652 1.00 0.00 C ATOM 62 C PHE A 5 12.027 -0.888 -4.718 1.00 0.00 C ATOM 63 O PHE A 5 11.416 0.161 -4.522 1.00 0.00 O ATOM 64 CB PHE A 5 14.004 -0.457 -3.263 1.00 0.00 C ATOM 65 CG PHE A 5 15.358 -1.021 -2.828 1.00 0.00 C ATOM 66 CD1 PHE A 5 16.502 -0.347 -3.123 1.00 0.00 C ATOM 67 CD2 PHE A 5 15.417 -2.195 -2.144 1.00 0.00 C ATOM 68 CE1 PHE A 5 17.758 -0.869 -2.719 1.00 0.00 C ATOM 69 CE2 PHE A 5 16.674 -2.717 -1.739 1.00 0.00 C ATOM 70 CZ PHE A 5 17.818 -2.043 -2.035 1.00 0.00 C ATOM 0 H PHE A 5 14.951 0.512 -5.277 1.00 0.00 H new ATOM 0 HA PHE A 5 13.882 -1.938 -4.866 1.00 0.00 H new ATOM 0 HB2 PHE A 5 14.055 0.632 -3.253 1.00 0.00 H new ATOM 0 HB3 PHE A 5 13.249 -0.748 -2.533 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.454 0.586 -3.665 1.00 0.00 H new ATOM 0 HD2 PHE A 5 14.509 -2.730 -1.909 1.00 0.00 H new ATOM 0 HE1 PHE A 5 18.666 -0.334 -2.955 1.00 0.00 H new ATOM 0 HE2 PHE A 5 16.722 -3.649 -1.196 1.00 0.00 H new ATOM 0 HZ PHE A 5 18.774 -2.440 -1.727 1.00 0.00 H new ATOM 80 N ARG A 6 11.454 -2.050 -4.994 1.00 0.00 N ATOM 81 CA ARG A 6 10.009 -2.168 -5.089 1.00 0.00 C ATOM 82 C ARG A 6 9.356 -1.777 -3.761 1.00 0.00 C ATOM 83 O ARG A 6 8.156 -1.514 -3.709 1.00 0.00 O ATOM 84 CB ARG A 6 9.595 -3.597 -5.451 1.00 0.00 C ATOM 85 CG ARG A 6 8.751 -3.616 -6.727 1.00 0.00 C ATOM 86 CD ARG A 6 8.905 -4.948 -7.464 1.00 0.00 C ATOM 87 NE ARG A 6 7.596 -5.631 -7.555 1.00 0.00 N ATOM 88 CZ ARG A 6 7.102 -6.450 -6.603 1.00 0.00 C ATOM 89 NH1 ARG A 6 7.808 -6.697 -5.479 1.00 0.00 N ATOM 90 NH2 ARG A 6 5.920 -7.008 -6.789 1.00 0.00 N ATOM 0 H ARG A 6 11.964 -2.918 -5.155 1.00 0.00 H new ATOM 0 HA ARG A 6 9.673 -1.494 -5.876 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.484 -4.213 -5.589 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.028 -4.035 -4.629 1.00 0.00 H new ATOM 0 HG2 ARG A 6 7.703 -3.453 -6.477 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.053 -2.797 -7.380 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.305 -4.776 -8.463 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.620 -5.582 -6.940 1.00 0.00 H new ATOM 0 HE ARG A 6 7.031 -5.473 -8.390 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.721 -6.263 -5.345 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.428 -7.317 -4.764 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.395 -6.818 -7.642 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.532 -7.630 -6.079 1.00 0.00 H new ATOM 103 N LEU A 7 10.176 -1.750 -2.721 1.00 0.00 N ATOM 104 CA LEU A 7 9.694 -1.395 -1.397 1.00 0.00 C ATOM 105 C LEU A 7 8.821 -0.143 -1.496 1.00 0.00 C ATOM 106 O LEU A 7 7.692 -0.128 -1.008 1.00 0.00 O ATOM 107 CB LEU A 7 10.863 -1.254 -0.420 1.00 0.00 C ATOM 108 CG LEU A 7 11.301 -2.534 0.293 1.00 0.00 C ATOM 109 CD1 LEU A 7 10.294 -2.930 1.375 1.00 0.00 C ATOM 110 CD2 LEU A 7 11.538 -3.667 -0.709 1.00 0.00 C ATOM 0 H LEU A 7 11.171 -1.968 -2.768 1.00 0.00 H new ATOM 0 HA LEU A 7 9.067 -2.191 -0.994 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.719 -0.854 -0.964 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.592 -0.516 0.335 1.00 0.00 H new ATOM 0 HG LEU A 7 12.251 -2.339 0.791 1.00 0.00 H new ATOM 0 HD11 LEU A 7 10.629 -3.843 1.867 1.00 0.00 H new ATOM 0 HD12 LEU A 7 10.216 -2.129 2.110 1.00 0.00 H new ATOM 0 HD13 LEU A 7 9.318 -3.100 0.919 1.00 0.00 H new ATOM 0 HD21 LEU A 7 11.848 -4.565 -0.176 1.00 0.00 H new ATOM 0 HD22 LEU A 7 10.616 -3.869 -1.254 1.00 0.00 H new ATOM 0 HD23 LEU A 7 12.318 -3.374 -1.411 1.00 0.00 H new ATOM 122 N VAL A 8 9.377 0.879 -2.131 1.00 0.00 N ATOM 123 CA VAL A 8 8.663 2.133 -2.300 1.00 0.00 C ATOM 124 C VAL A 8 7.291 1.855 -2.919 1.00 0.00 C ATOM 125 O VAL A 8 6.290 2.439 -2.506 1.00 0.00 O ATOM 126 CB VAL A 8 9.506 3.108 -3.126 1.00 0.00 C ATOM 127 CG1 VAL A 8 8.712 4.373 -3.458 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.811 3.452 -2.405 1.00 0.00 C ATOM 0 H VAL A 8 10.314 0.864 -2.535 1.00 0.00 H new ATOM 0 HA VAL A 8 8.493 2.609 -1.334 1.00 0.00 H new ATOM 0 HB VAL A 8 9.762 2.617 -4.065 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.334 5.049 -4.045 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.825 4.106 -4.032 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.411 4.867 -2.534 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.391 4.146 -3.013 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.585 3.914 -1.444 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.388 2.542 -2.243 1.00 0.00 H new ATOM 138 N LEU A 9 7.290 0.964 -3.899 1.00 0.00 N ATOM 139 CA LEU A 9 6.058 0.601 -4.580 1.00 0.00 C ATOM 140 C LEU A 9 5.130 -0.116 -3.597 1.00 0.00 C ATOM 141 O LEU A 9 3.913 -0.113 -3.773 1.00 0.00 O ATOM 142 CB LEU A 9 6.362 -0.209 -5.842 1.00 0.00 C ATOM 143 CG LEU A 9 6.291 0.557 -7.164 1.00 0.00 C ATOM 144 CD1 LEU A 9 6.829 -0.290 -8.318 1.00 0.00 C ATOM 145 CD2 LEU A 9 4.869 1.056 -7.433 1.00 0.00 C ATOM 0 H LEU A 9 8.123 0.482 -4.238 1.00 0.00 H new ATOM 0 HA LEU A 9 5.534 1.494 -4.921 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.361 -0.634 -5.745 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.663 -1.044 -5.891 1.00 0.00 H new ATOM 0 HG LEU A 9 6.931 1.436 -7.084 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.767 0.278 -9.246 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.868 -0.553 -8.122 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.235 -1.200 -8.409 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.846 1.597 -8.379 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.189 0.206 -7.485 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.558 1.721 -6.627 1.00 0.00 H new ATOM 157 N PHE A 10 5.741 -0.712 -2.584 1.00 0.00 N ATOM 158 CA PHE A 10 4.985 -1.432 -1.573 1.00 0.00 C ATOM 159 C PHE A 10 4.445 -0.474 -0.508 1.00 0.00 C ATOM 160 O PHE A 10 3.484 -0.795 0.189 1.00 0.00 O ATOM 161 CB PHE A 10 5.948 -2.420 -0.913 1.00 0.00 C ATOM 162 CG PHE A 10 5.257 -3.608 -0.241 1.00 0.00 C ATOM 163 CD1 PHE A 10 4.797 -3.497 1.034 1.00 0.00 C ATOM 164 CD2 PHE A 10 5.102 -4.777 -0.920 1.00 0.00 C ATOM 165 CE1 PHE A 10 4.155 -4.599 1.657 1.00 0.00 C ATOM 166 CE2 PHE A 10 4.460 -5.880 -0.298 1.00 0.00 C ATOM 167 CZ PHE A 10 4.001 -5.768 0.978 1.00 0.00 C ATOM 0 H PHE A 10 6.751 -0.711 -2.441 1.00 0.00 H new ATOM 0 HA PHE A 10 4.136 -1.938 -2.033 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.641 -2.795 -1.666 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.542 -1.890 -0.169 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.920 -2.569 1.573 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.467 -4.866 -1.932 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.789 -4.510 2.669 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.336 -6.807 -0.837 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.514 -6.607 1.452 1.00 0.00 H new ATOM 177 N VAL A 11 5.087 0.680 -0.416 1.00 0.00 N ATOM 178 CA VAL A 11 4.683 1.686 0.552 1.00 0.00 C ATOM 179 C VAL A 11 3.431 2.403 0.044 1.00 0.00 C ATOM 180 O VAL A 11 2.573 2.794 0.834 1.00 0.00 O ATOM 181 CB VAL A 11 5.847 2.639 0.832 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.366 3.887 1.578 1.00 0.00 C ATOM 183 CG2 VAL A 11 6.962 1.934 1.606 1.00 0.00 C ATOM 0 H VAL A 11 5.884 0.942 -0.996 1.00 0.00 H new ATOM 0 HA VAL A 11 4.426 1.220 1.503 1.00 0.00 H new ATOM 0 HB VAL A 11 6.256 2.957 -0.127 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.212 4.548 1.765 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.624 4.409 0.973 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.918 3.593 2.528 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.776 2.635 1.791 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.572 1.572 2.557 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.334 1.092 1.022 1.00 0.00 H new ATOM 193 N LYS A 12 3.367 2.554 -1.270 1.00 0.00 N ATOM 194 CA LYS A 12 2.234 3.217 -1.893 1.00 0.00 C ATOM 195 C LYS A 12 1.070 2.231 -2.004 1.00 0.00 C ATOM 196 O LYS A 12 0.004 2.578 -2.514 1.00 0.00 O ATOM 197 CB LYS A 12 2.644 3.837 -3.229 1.00 0.00 C ATOM 198 CG LYS A 12 2.206 5.301 -3.312 1.00 0.00 C ATOM 199 CD LYS A 12 3.244 6.222 -2.669 1.00 0.00 C ATOM 200 CE LYS A 12 2.567 7.340 -1.873 1.00 0.00 C ATOM 201 NZ LYS A 12 3.027 7.327 -0.467 1.00 0.00 N ATOM 0 H LYS A 12 4.082 2.229 -1.921 1.00 0.00 H new ATOM 0 HA LYS A 12 1.892 4.047 -1.275 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.725 3.770 -3.348 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.197 3.273 -4.048 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.062 5.582 -4.355 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.245 5.426 -2.812 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.891 5.643 -2.011 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.880 6.654 -3.441 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.792 8.305 -2.327 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.485 7.216 -1.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.558 8.092 0.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.790 6.412 -0.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.057 7.468 -0.437 1.00 0.00 H new ATOM 215 N ARG A 13 1.311 1.022 -1.518 1.00 0.00 N ATOM 216 CA ARG A 13 0.296 -0.016 -1.557 1.00 0.00 C ATOM 217 C ARG A 13 -0.471 -0.059 -0.233 1.00 0.00 C ATOM 218 O ARG A 13 -1.700 -0.101 -0.224 1.00 0.00 O ATOM 219 CB ARG A 13 0.920 -1.388 -1.822 1.00 0.00 C ATOM 220 CG ARG A 13 0.585 -1.880 -3.231 1.00 0.00 C ATOM 221 CD ARG A 13 1.624 -1.391 -4.244 1.00 0.00 C ATOM 222 NE ARG A 13 1.190 -1.729 -5.617 1.00 0.00 N ATOM 223 CZ ARG A 13 1.193 -2.980 -6.125 1.00 0.00 C ATOM 224 NH1 ARG A 13 1.607 -4.023 -5.376 1.00 0.00 N ATOM 225 NH2 ARG A 13 0.784 -3.168 -7.366 1.00 0.00 N ATOM 0 H ARG A 13 2.195 0.739 -1.095 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.389 0.222 -2.370 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.002 -1.329 -1.701 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.556 -2.105 -1.086 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.547 -2.969 -3.240 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.404 -1.524 -3.519 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.756 -0.313 -4.150 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.591 -1.850 -4.036 1.00 0.00 H new ATOM 0 HE ARG A 13 0.868 -0.970 -6.217 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.921 -3.870 -4.418 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.606 -4.965 -5.768 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.472 -2.375 -7.926 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.780 -4.107 -7.765 1.00 0.00 H new ATOM 238 N TYR A 14 0.288 -0.048 0.853 1.00 0.00 N ATOM 239 CA TYR A 14 -0.305 -0.085 2.179 1.00 0.00 C ATOM 240 C TYR A 14 -1.136 1.172 2.444 1.00 0.00 C ATOM 241 O TYR A 14 -2.099 1.134 3.209 1.00 0.00 O ATOM 242 CB TYR A 14 0.866 -0.123 3.163 1.00 0.00 C ATOM 243 CG TYR A 14 1.154 1.217 3.841 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.246 1.746 4.736 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.321 1.898 3.558 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.516 3.009 5.374 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.591 3.160 4.196 1.00 0.00 C ATOM 248 CZ TYR A 14 1.676 3.653 5.073 1.00 0.00 C ATOM 249 OH TYR A 14 1.931 4.845 5.676 1.00 0.00 O ATOM 0 H TYR A 14 1.307 -0.014 0.842 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.965 -0.946 2.280 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.658 -0.869 3.930 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.761 -0.450 2.634 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.667 1.213 4.958 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.032 1.484 2.858 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.186 3.435 6.075 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.500 3.703 3.983 1.00 0.00 H new ATOM 0 HH TYR A 14 2.795 5.190 5.367 1.00 0.00 H new ATOM 259 N VAL A 15 -0.734 2.256 1.797 1.00 0.00 N ATOM 260 CA VAL A 15 -1.430 3.521 1.953 1.00 0.00 C ATOM 261 C VAL A 15 -2.807 3.426 1.292 1.00 0.00 C ATOM 262 O VAL A 15 -3.824 3.706 1.926 1.00 0.00 O ATOM 263 CB VAL A 15 -0.576 4.661 1.392 1.00 0.00 C ATOM 264 CG1 VAL A 15 0.766 4.751 2.123 1.00 0.00 C ATOM 265 CG2 VAL A 15 -0.369 4.501 -0.116 1.00 0.00 C ATOM 0 H VAL A 15 0.065 2.284 1.164 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.590 3.741 3.009 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.113 5.595 1.559 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.354 5.569 1.705 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.591 4.934 3.183 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.310 3.814 2.002 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.241 5.324 -0.489 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.136 3.556 -0.316 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.336 4.509 -0.619 1.00 0.00 H new ATOM 275 N ARG A 16 -2.796 3.031 0.028 1.00 0.00 N ATOM 276 CA ARG A 16 -4.031 2.895 -0.725 1.00 0.00 C ATOM 277 C ARG A 16 -4.917 1.815 -0.100 1.00 0.00 C ATOM 278 O ARG A 16 -6.129 1.804 -0.309 1.00 0.00 O ATOM 279 CB ARG A 16 -3.749 2.532 -2.184 1.00 0.00 C ATOM 280 CG ARG A 16 -4.993 2.741 -3.051 1.00 0.00 C ATOM 281 CD ARG A 16 -4.632 3.420 -4.374 1.00 0.00 C ATOM 282 NE ARG A 16 -5.631 3.074 -5.408 1.00 0.00 N ATOM 283 CZ ARG A 16 -6.785 3.750 -5.602 1.00 0.00 C ATOM 284 NH1 ARG A 16 -7.093 4.813 -4.831 1.00 0.00 N ATOM 285 NH2 ARG A 16 -7.606 3.354 -6.557 1.00 0.00 N ATOM 0 H ARG A 16 -1.951 2.801 -0.494 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.546 3.855 -0.694 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.930 3.144 -2.563 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.427 1.493 -2.248 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.468 1.780 -3.249 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.718 3.350 -2.512 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.595 4.501 -4.239 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.639 3.105 -4.695 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.437 2.276 -6.012 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.453 5.112 -4.095 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.966 5.318 -4.984 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.365 2.549 -7.135 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.481 3.853 -6.717 1.00 0.00 H new ATOM 298 N LYS A 17 -4.278 0.933 0.654 1.00 0.00 N ATOM 299 CA LYS A 17 -4.994 -0.148 1.310 1.00 0.00 C ATOM 300 C LYS A 17 -5.654 0.383 2.584 1.00 0.00 C ATOM 301 O LYS A 17 -6.624 -0.196 3.071 1.00 0.00 O ATOM 302 CB LYS A 17 -4.062 -1.338 1.551 1.00 0.00 C ATOM 303 CG LYS A 17 -4.575 -2.589 0.836 1.00 0.00 C ATOM 304 CD LYS A 17 -3.811 -2.830 -0.467 1.00 0.00 C ATOM 305 CE LYS A 17 -4.702 -3.512 -1.507 1.00 0.00 C ATOM 306 NZ LYS A 17 -4.676 -4.980 -1.328 1.00 0.00 N ATOM 0 H LYS A 17 -3.273 0.945 0.825 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.792 -0.521 0.668 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.060 -1.097 1.196 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.984 -1.532 2.621 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.468 -3.455 1.489 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.638 -2.480 0.623 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.448 -1.881 -0.861 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.936 -3.449 -0.270 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.725 -3.146 -1.414 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.362 -3.256 -2.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.286 -5.428 -2.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.702 -5.326 -1.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.022 -5.220 -0.377 1.00 0.00 H new ATOM 320 N MET A 18 -5.102 1.478 3.087 1.00 0.00 N ATOM 321 CA MET A 18 -5.626 2.092 4.295 1.00 0.00 C ATOM 322 C MET A 18 -6.895 2.894 3.995 1.00 0.00 C ATOM 323 O MET A 18 -7.940 2.659 4.602 1.00 0.00 O ATOM 324 CB MET A 18 -4.568 3.018 4.897 1.00 0.00 C ATOM 325 CG MET A 18 -4.579 2.944 6.425 1.00 0.00 C ATOM 326 SD MET A 18 -2.975 3.385 7.070 1.00 0.00 S ATOM 327 CE MET A 18 -2.336 1.763 7.453 1.00 0.00 C ATOM 0 H MET A 18 -4.298 1.955 2.680 1.00 0.00 H new ATOM 0 HA MET A 18 -5.876 1.302 5.003 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.582 2.741 4.523 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.753 4.044 4.578 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.338 3.617 6.824 1.00 0.00 H new ATOM 0 HG3 MET A 18 -4.845 1.937 6.746 1.00 0.00 H new ATOM 0 HE1 MET A 18 -1.333 1.856 7.869 1.00 0.00 H new ATOM 0 HE2 MET A 18 -2.987 1.278 8.180 1.00 0.00 H new ATOM 0 HE3 MET A 18 -2.297 1.163 6.544 1.00 0.00 H new ATOM 337 N ARG A 19 -6.763 3.825 3.062 1.00 0.00 N ATOM 338 CA ARG A 19 -7.886 4.661 2.674 1.00 0.00 C ATOM 339 C ARG A 19 -9.047 3.798 2.181 1.00 0.00 C ATOM 340 O ARG A 19 -10.210 4.113 2.430 1.00 0.00 O ATOM 341 CB ARG A 19 -7.485 5.644 1.572 1.00 0.00 C ATOM 342 CG ARG A 19 -6.304 6.512 2.012 1.00 0.00 C ATOM 343 CD ARG A 19 -6.671 7.357 3.234 1.00 0.00 C ATOM 344 NE ARG A 19 -6.523 8.795 2.917 1.00 0.00 N ATOM 345 CZ ARG A 19 -5.369 9.484 3.049 1.00 0.00 C ATOM 346 NH1 ARG A 19 -4.253 8.872 3.496 1.00 0.00 N ATOM 347 NH2 ARG A 19 -5.351 10.767 2.736 1.00 0.00 N ATOM 0 H ARG A 19 -5.895 4.019 2.563 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.198 5.225 3.553 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.220 5.094 0.669 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.334 6.280 1.321 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.449 5.878 2.247 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.001 7.164 1.192 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.697 7.147 3.537 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.029 7.093 4.075 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.344 9.297 2.578 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.277 7.881 3.737 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.386 9.400 3.593 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.200 11.222 2.401 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.488 11.303 2.830 1.00 0.00 H new ATOM 360 N LYS A 20 -8.693 2.723 1.491 1.00 0.00 N ATOM 361 CA LYS A 20 -9.691 1.811 0.959 1.00 0.00 C ATOM 362 C LYS A 20 -10.452 2.499 -0.176 1.00 0.00 C ATOM 363 O LYS A 20 -10.574 3.723 -0.194 1.00 0.00 O ATOM 364 CB LYS A 20 -10.595 1.295 2.081 1.00 0.00 C ATOM 365 CG LYS A 20 -10.949 -0.178 1.867 1.00 0.00 C ATOM 366 CD LYS A 20 -11.692 -0.746 3.077 1.00 0.00 C ATOM 367 CE LYS A 20 -10.915 -1.908 3.701 1.00 0.00 C ATOM 368 NZ LYS A 20 -11.812 -2.741 4.533 1.00 0.00 N ATOM 0 H LYS A 20 -7.728 2.463 1.288 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.213 0.929 0.533 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -10.094 1.416 3.041 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -11.507 1.890 2.120 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -11.567 -0.281 0.975 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -10.039 -0.752 1.692 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.839 0.038 3.819 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -12.682 -1.087 2.773 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.467 -2.517 2.916 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.098 -1.522 4.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.270 -3.525 4.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.220 -2.160 5.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.577 -3.124 3.942 1.00 0.00 H new ATOM 382 N LEU A 21 -10.942 1.681 -1.096 1.00 0.00 N ATOM 383 CA LEU A 21 -11.687 2.197 -2.232 1.00 0.00 C ATOM 384 C LEU A 21 -12.653 3.282 -1.754 1.00 0.00 C ATOM 385 O LEU A 21 -13.636 2.988 -1.074 1.00 0.00 O ATOM 386 CB LEU A 21 -12.370 1.054 -2.987 1.00 0.00 C ATOM 387 CG LEU A 21 -11.517 0.339 -4.037 1.00 0.00 C ATOM 388 CD1 LEU A 21 -11.745 -1.174 -3.991 1.00 0.00 C ATOM 389 CD2 LEU A 21 -11.768 0.915 -5.431 1.00 0.00 C ATOM 0 H LEU A 21 -10.838 0.666 -1.078 1.00 0.00 H new ATOM 0 HA LEU A 21 -11.013 2.665 -2.949 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -12.709 0.316 -2.260 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -13.259 1.450 -3.478 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.467 0.513 -3.801 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -11.127 -1.658 -4.747 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.476 -1.553 -3.005 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -12.795 -1.390 -4.188 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.150 0.389 -6.159 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.819 0.792 -5.692 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -11.514 1.975 -5.438 1.00 0.00 H new ATOM 401 N LYS A 22 -12.341 4.514 -2.128 1.00 0.00 N ATOM 402 CA LYS A 22 -13.170 5.644 -1.747 1.00 0.00 C ATOM 403 C LYS A 22 -14.032 6.066 -2.938 1.00 0.00 C ATOM 404 O LYS A 22 -13.881 5.533 -4.037 1.00 0.00 O ATOM 405 CB LYS A 22 -12.306 6.775 -1.181 1.00 0.00 C ATOM 406 CG LYS A 22 -12.854 7.265 0.160 1.00 0.00 C ATOM 407 CD LYS A 22 -11.720 7.711 1.086 1.00 0.00 C ATOM 408 CE LYS A 22 -11.897 9.172 1.504 1.00 0.00 C ATOM 409 NZ LYS A 22 -10.583 9.846 1.600 1.00 0.00 N ATOM 0 H LYS A 22 -11.525 4.754 -2.691 1.00 0.00 H new ATOM 0 HA LYS A 22 -13.852 5.362 -0.945 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -11.281 6.426 -1.053 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -12.275 7.603 -1.889 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -13.541 8.095 -0.005 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -13.425 6.468 0.636 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -11.697 7.076 1.971 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.762 7.587 0.580 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -12.526 9.690 0.780 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -12.409 9.222 2.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.721 10.837 1.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.995 9.361 2.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.108 9.815 0.675 1.00 0.00 H new ATOM 423 N LEU A 23 -14.915 7.020 -2.681 1.00 0.00 N ATOM 424 CA LEU A 23 -15.801 7.518 -3.719 1.00 0.00 C ATOM 425 C LEU A 23 -16.548 8.748 -3.198 1.00 0.00 C ATOM 426 O LEU A 23 -15.945 9.637 -2.600 1.00 0.00 O ATOM 427 CB LEU A 23 -16.723 6.404 -4.218 1.00 0.00 C ATOM 428 CG LEU A 23 -16.860 6.276 -5.736 1.00 0.00 C ATOM 429 CD1 LEU A 23 -17.385 7.576 -6.351 1.00 0.00 C ATOM 430 CD2 LEU A 23 -15.540 5.834 -6.371 1.00 0.00 C ATOM 0 H LEU A 23 -15.036 7.461 -1.769 1.00 0.00 H new ATOM 0 HA LEU A 23 -15.227 7.837 -4.589 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -16.359 5.455 -3.825 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -17.715 6.564 -3.796 1.00 0.00 H new ATOM 0 HG LEU A 23 -17.595 5.499 -5.948 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -17.473 7.458 -7.431 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -18.363 7.808 -5.930 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -16.693 8.389 -6.130 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -15.665 5.751 -7.451 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -14.766 6.570 -6.151 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -15.247 4.866 -5.964 1.00 0.00 H new TER 442 LEU A 23