USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 230 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -1.885 -2.527 -0.901 1.00 73.22 N ATOM 2 CA LYS A 1 -0.703 -2.632 -1.748 1.00 22.22 C ATOM 3 C LYS A 1 -1.028 -2.243 -3.187 1.00 25.35 C ATOM 4 O LYS A 1 -1.951 -2.785 -3.794 1.00 32.41 O ATOM 5 CB LYS A 1 -0.146 -4.057 -1.707 1.00 3.13 C ATOM 6 CG LYS A 1 1.343 -4.120 -1.413 1.00 1.43 C ATOM 7 CD LYS A 1 1.613 -4.640 -0.011 1.00 64.30 C ATOM 8 CE LYS A 1 2.746 -3.877 0.658 1.00 21.23 C ATOM 9 NZ LYS A 1 4.080 -4.325 0.171 1.00 23.14 N ATOM 0 H1 LYS A 1 -1.639 -2.797 0.073 1.00 73.22 H new ATOM 0 H2 LYS A 1 -2.234 -1.547 -0.912 1.00 73.22 H new ATOM 0 H3 LYS A 1 -2.626 -3.162 -1.259 1.00 73.22 H new ATOM 0 HA LYS A 1 0.050 -1.943 -1.365 1.00 22.22 H new ATOM 0 HB2 LYS A 1 -0.682 -4.626 -0.947 1.00 3.13 H new ATOM 0 HB3 LYS A 1 -0.340 -4.541 -2.664 1.00 3.13 H new ATOM 0 HG2 LYS A 1 1.832 -4.766 -2.142 1.00 1.43 H new ATOM 0 HG3 LYS A 1 1.779 -3.127 -1.524 1.00 1.43 H new ATOM 0 HD2 LYS A 1 0.709 -4.552 0.591 1.00 64.30 H new ATOM 0 HD3 LYS A 1 1.864 -5.700 -0.057 1.00 64.30 H new ATOM 0 HE2 LYS A 1 2.629 -2.810 0.466 1.00 21.23 H new ATOM 0 HE3 LYS A 1 2.689 -4.015 1.738 1.00 21.23 H new ATOM 0 HZ1 LYS A 1 4.825 -3.781 0.651 1.00 23.14 H new ATOM 0 HZ2 LYS A 1 4.203 -5.337 0.377 1.00 23.14 H new ATOM 0 HZ3 LYS A 1 4.145 -4.170 -0.855 1.00 23.14 H new ATOM 23 N LYS A 2 -0.262 -1.302 -3.727 1.00 45.04 N ATOM 24 CA LYS A 2 -0.465 -0.842 -5.096 1.00 11.11 C ATOM 25 C LYS A 2 0.864 -0.483 -5.753 1.00 20.41 C ATOM 26 O LYS A 2 1.515 0.489 -5.370 1.00 2.44 O ATOM 27 CB LYS A 2 -1.399 0.370 -5.115 1.00 2.43 C ATOM 28 CG LYS A 2 -0.958 1.492 -4.190 1.00 41.14 C ATOM 29 CD LYS A 2 -2.075 2.497 -3.960 1.00 64.52 C ATOM 30 CE LYS A 2 -1.550 3.924 -3.966 1.00 51.21 C ATOM 31 NZ LYS A 2 -2.642 4.915 -4.175 1.00 43.32 N ATOM 0 H LYS A 2 0.506 -0.842 -3.237 1.00 45.04 H new ATOM 0 HA LYS A 2 -0.922 -1.654 -5.661 1.00 11.11 H new ATOM 0 HB2 LYS A 2 -1.462 0.754 -6.133 1.00 2.43 H new ATOM 0 HB3 LYS A 2 -2.402 0.050 -4.832 1.00 2.43 H new ATOM 0 HG2 LYS A 2 -0.641 1.074 -3.235 1.00 41.14 H new ATOM 0 HG3 LYS A 2 -0.093 1.999 -4.618 1.00 41.14 H new ATOM 0 HD2 LYS A 2 -2.833 2.384 -4.735 1.00 64.52 H new ATOM 0 HD3 LYS A 2 -2.561 2.291 -3.006 1.00 64.52 H new ATOM 0 HE2 LYS A 2 -1.048 4.130 -3.021 1.00 51.21 H new ATOM 0 HE3 LYS A 2 -0.804 4.034 -4.753 1.00 51.21 H new ATOM 0 HZ1 LYS A 2 -2.244 5.876 -4.173 1.00 43.32 H new ATOM 0 HZ2 LYS A 2 -3.105 4.734 -5.089 1.00 43.32 H new ATOM 0 HZ3 LYS A 2 -3.341 4.828 -3.410 1.00 43.32 H new ATOM 45 N LEU A 3 1.261 -1.273 -6.744 1.00 74.44 N ATOM 46 CA LEU A 3 2.512 -1.038 -7.456 1.00 61.23 C ATOM 47 C LEU A 3 2.618 -1.937 -8.684 1.00 34.41 C ATOM 48 O LEU A 3 2.541 -3.161 -8.578 1.00 22.44 O ATOM 49 CB LEU A 3 3.703 -1.282 -6.528 1.00 2.51 C ATOM 50 CG LEU A 3 4.806 -0.223 -6.560 1.00 1.24 C ATOM 51 CD1 LEU A 3 5.307 -0.016 -7.981 1.00 30.15 C ATOM 52 CD2 LEU A 3 4.304 1.088 -5.973 1.00 54.42 C ATOM 0 H LEU A 3 0.734 -2.082 -7.073 1.00 74.44 H new ATOM 0 HA LEU A 3 2.523 0.000 -7.787 1.00 61.23 H new ATOM 0 HB2 LEU A 3 3.332 -1.361 -5.506 1.00 2.51 H new ATOM 0 HB3 LEU A 3 4.145 -2.246 -6.782 1.00 2.51 H new ATOM 0 HG LEU A 3 5.639 -0.575 -5.951 1.00 1.24 H new ATOM 0 HD11 LEU A 3 6.091 0.741 -7.984 1.00 30.15 H new ATOM 0 HD12 LEU A 3 5.707 -0.954 -8.366 1.00 30.15 H new ATOM 0 HD13 LEU A 3 4.482 0.314 -8.613 1.00 30.15 H new ATOM 0 HD21 LEU A 3 5.102 1.830 -6.004 1.00 54.42 H new ATOM 0 HD22 LEU A 3 3.454 1.445 -6.554 1.00 54.42 H new ATOM 0 HD23 LEU A 3 3.996 0.930 -4.940 1.00 54.42 H new ATOM 64 N SER A 4 2.796 -1.322 -9.848 1.00 54.24 N ATOM 65 CA SER A 4 2.910 -2.066 -11.097 1.00 23.41 C ATOM 66 C SER A 4 1.559 -2.639 -11.514 1.00 22.42 C ATOM 67 O SER A 4 1.446 -3.306 -12.543 1.00 44.32 O ATOM 68 CB SER A 4 3.932 -3.195 -10.950 1.00 64.21 C ATOM 69 OG SER A 4 4.981 -3.060 -11.894 1.00 74.10 O ATOM 0 H SER A 4 2.864 -0.310 -9.953 1.00 54.24 H new ATOM 0 HA SER A 4 3.247 -1.378 -11.872 1.00 23.41 H new ATOM 0 HB2 SER A 4 4.344 -3.188 -9.941 1.00 64.21 H new ATOM 0 HB3 SER A 4 3.438 -4.157 -11.086 1.00 64.21 H new ATOM 0 HG SER A 4 5.622 -3.793 -11.778 1.00 74.10 H new ATOM 75 N ILE A 5 0.537 -2.375 -10.707 1.00 23.22 N ATOM 76 CA ILE A 5 -0.806 -2.863 -10.992 1.00 34.14 C ATOM 77 C ILE A 5 -1.793 -1.708 -11.128 1.00 70.55 C ATOM 78 O ILE A 5 -2.975 -1.917 -11.401 1.00 35.53 O ATOM 79 CB ILE A 5 -1.303 -3.820 -9.892 1.00 22.13 C ATOM 80 CG1 ILE A 5 -2.547 -4.575 -10.365 1.00 44.12 C ATOM 81 CG2 ILE A 5 -1.599 -3.050 -8.613 1.00 45.15 C ATOM 82 CD1 ILE A 5 -2.362 -6.075 -10.411 1.00 63.54 C ATOM 0 H ILE A 5 0.614 -1.826 -9.851 1.00 23.22 H new ATOM 0 HA ILE A 5 -0.751 -3.405 -11.936 1.00 34.14 H new ATOM 0 HB ILE A 5 -0.518 -4.547 -9.682 1.00 22.13 H new ATOM 0 HG12 ILE A 5 -3.379 -4.340 -9.701 1.00 44.12 H new ATOM 0 HG13 ILE A 5 -2.822 -4.220 -11.358 1.00 44.12 H new ATOM 0 HG21 ILE A 5 -1.949 -3.740 -7.846 1.00 45.15 H new ATOM 0 HG22 ILE A 5 -0.691 -2.554 -8.268 1.00 45.15 H new ATOM 0 HG23 ILE A 5 -2.369 -2.303 -8.808 1.00 45.15 H new ATOM 0 HD11 ILE A 5 -3.283 -6.545 -10.755 1.00 63.54 H new ATOM 0 HD12 ILE A 5 -1.551 -6.321 -11.097 1.00 63.54 H new ATOM 0 HD13 ILE A 5 -2.118 -6.442 -9.414 1.00 63.54 H new ATOM 94 N TYR A 6 -1.299 -0.490 -10.940 1.00 21.04 N ATOM 95 CA TYR A 6 -2.137 0.699 -11.041 1.00 61.23 C ATOM 96 C TYR A 6 -1.808 1.491 -12.303 1.00 4.22 C ATOM 97 O TYR A 6 -2.650 2.217 -12.830 1.00 3.44 O ATOM 98 CB TYR A 6 -1.955 1.584 -9.807 1.00 45.14 C ATOM 99 CG TYR A 6 -0.658 2.361 -9.806 1.00 45.20 C ATOM 100 CD1 TYR A 6 0.511 1.800 -9.308 1.00 24.43 C ATOM 101 CD2 TYR A 6 -0.601 3.657 -10.304 1.00 50.13 C ATOM 102 CE1 TYR A 6 1.698 2.506 -9.304 1.00 3.41 C ATOM 103 CE2 TYR A 6 0.582 4.371 -10.306 1.00 32.12 C ATOM 104 CZ TYR A 6 1.729 3.791 -9.804 1.00 55.41 C ATOM 105 OH TYR A 6 2.909 4.498 -9.803 1.00 42.34 O ATOM 0 H TYR A 6 -0.322 -0.300 -10.717 1.00 21.04 H new ATOM 0 HA TYR A 6 -3.177 0.376 -11.097 1.00 61.23 H new ATOM 0 HB2 TYR A 6 -2.788 2.284 -9.746 1.00 45.14 H new ATOM 0 HB3 TYR A 6 -1.996 0.961 -8.914 1.00 45.14 H new ATOM 0 HD1 TYR A 6 0.491 0.794 -8.917 1.00 24.43 H new ATOM 0 HD2 TYR A 6 -1.497 4.114 -10.696 1.00 50.13 H new ATOM 0 HE1 TYR A 6 2.597 2.054 -8.911 1.00 3.41 H new ATOM 0 HE2 TYR A 6 0.609 5.377 -10.698 1.00 32.12 H new ATOM 0 HH TYR A 6 2.759 5.386 -10.190 1.00 42.34 H new ATOM 115 N GLU A 7 -0.576 1.345 -12.781 1.00 60.53 N ATOM 116 CA GLU A 7 -0.135 2.046 -13.981 1.00 4.42 C ATOM 117 C GLU A 7 -0.362 1.193 -15.225 1.00 53.23 C ATOM 118 O GLU A 7 -0.444 1.711 -16.339 1.00 74.12 O ATOM 119 CB GLU A 7 1.346 2.416 -13.866 1.00 53.35 C ATOM 120 CG GLU A 7 1.640 3.865 -14.218 1.00 0.05 C ATOM 121 CD GLU A 7 3.119 4.192 -14.153 1.00 2.24 C ATOM 122 OE1 GLU A 7 3.919 3.274 -13.874 1.00 52.34 O ATOM 123 OE2 GLU A 7 3.477 5.367 -14.380 1.00 71.15 O ATOM 0 H GLU A 7 0.134 0.748 -12.356 1.00 60.53 H new ATOM 0 HA GLU A 7 -0.725 2.958 -14.075 1.00 4.42 H new ATOM 0 HB2 GLU A 7 1.682 2.223 -12.847 1.00 53.35 H new ATOM 0 HB3 GLU A 7 1.926 1.767 -14.522 1.00 53.35 H new ATOM 0 HG2 GLU A 7 1.269 4.074 -15.222 1.00 0.05 H new ATOM 0 HG3 GLU A 7 1.097 4.518 -13.535 1.00 0.05 H new ATOM 130 N ARG A 8 -0.463 -0.117 -15.027 1.00 21.12 N ATOM 131 CA ARG A 8 -0.679 -1.043 -16.132 1.00 52.22 C ATOM 132 C ARG A 8 -2.169 -1.221 -16.408 1.00 72.51 C ATOM 133 O ARG A 8 -2.559 -1.763 -17.442 1.00 73.25 O ATOM 134 CB ARG A 8 -0.041 -2.398 -15.823 1.00 22.24 C ATOM 135 CG ARG A 8 -0.815 -3.217 -14.803 1.00 20.31 C ATOM 136 CD ARG A 8 -0.176 -4.579 -14.581 1.00 63.22 C ATOM 137 NE ARG A 8 -0.473 -5.507 -15.669 1.00 42.13 N ATOM 138 CZ ARG A 8 0.147 -6.670 -15.833 1.00 31.42 C ATOM 139 NH1 ARG A 8 1.092 -7.047 -14.983 1.00 4.10 N ATOM 140 NH2 ARG A 8 -0.179 -7.460 -16.848 1.00 33.31 N ATOM 0 H ARG A 8 -0.399 -0.561 -14.111 1.00 21.12 H new ATOM 0 HA ARG A 8 -0.209 -0.623 -17.022 1.00 52.22 H new ATOM 0 HB2 ARG A 8 0.043 -2.970 -16.747 1.00 22.24 H new ATOM 0 HB3 ARG A 8 0.972 -2.237 -15.454 1.00 22.24 H new ATOM 0 HG2 ARG A 8 -0.858 -2.676 -13.858 1.00 20.31 H new ATOM 0 HG3 ARG A 8 -1.842 -3.347 -15.143 1.00 20.31 H new ATOM 0 HD2 ARG A 8 0.904 -4.462 -14.489 1.00 63.22 H new ATOM 0 HD3 ARG A 8 -0.533 -4.998 -13.640 1.00 63.22 H new ATOM 0 HE ARG A 8 -1.196 -5.248 -16.340 1.00 42.13 H new ATOM 0 HH11 ARG A 8 1.345 -6.443 -14.201 1.00 4.10 H new ATOM 0 HH12 ARG A 8 1.566 -7.941 -15.111 1.00 4.10 H new ATOM 0 HH21 ARG A 8 -0.906 -7.174 -17.503 1.00 33.31 H new ATOM 0 HH22 ARG A 8 0.298 -8.353 -16.973 1.00 33.31 H new ATOM 154 N VAL A 9 -2.998 -0.763 -15.475 1.00 42.43 N ATOM 155 CA VAL A 9 -4.445 -0.871 -15.618 1.00 3.02 C ATOM 156 C VAL A 9 -5.083 0.501 -15.804 1.00 61.00 C ATOM 157 O VAL A 9 -5.836 0.723 -16.752 1.00 2.12 O ATOM 158 CB VAL A 9 -5.079 -1.558 -14.394 1.00 73.32 C ATOM 159 CG1 VAL A 9 -6.556 -1.830 -14.640 1.00 65.11 C ATOM 160 CG2 VAL A 9 -4.340 -2.846 -14.064 1.00 5.23 C ATOM 0 H VAL A 9 -2.692 -0.314 -14.612 1.00 42.43 H new ATOM 0 HA VAL A 9 -4.632 -1.478 -16.504 1.00 3.02 H new ATOM 0 HB VAL A 9 -4.994 -0.888 -13.539 1.00 73.32 H new ATOM 0 HG11 VAL A 9 -6.987 -2.316 -13.765 1.00 65.11 H new ATOM 0 HG12 VAL A 9 -7.074 -0.889 -14.825 1.00 65.11 H new ATOM 0 HG13 VAL A 9 -6.667 -2.481 -15.507 1.00 65.11 H new ATOM 0 HG21 VAL A 9 -4.801 -3.318 -13.197 1.00 5.23 H new ATOM 0 HG22 VAL A 9 -4.391 -3.524 -14.916 1.00 5.23 H new ATOM 0 HG23 VAL A 9 -3.297 -2.620 -13.842 1.00 5.23 H new ATOM 170 N ALA A 10 -4.776 1.419 -14.893 1.00 71.21 N ATOM 171 CA ALA A 10 -5.318 2.770 -14.958 1.00 44.51 C ATOM 172 C ALA A 10 -4.422 3.681 -15.792 1.00 33.03 C ATOM 173 O ALA A 10 -4.087 4.791 -15.375 1.00 35.44 O ATOM 174 CB ALA A 10 -5.492 3.337 -13.557 1.00 3.31 C ATOM 0 H ALA A 10 -4.155 1.251 -14.102 1.00 71.21 H new ATOM 0 HA ALA A 10 -6.294 2.721 -15.442 1.00 44.51 H new ATOM 0 HB1 ALA A 10 -5.898 4.347 -13.621 1.00 3.31 H new ATOM 0 HB2 ALA A 10 -6.177 2.706 -12.992 1.00 3.31 H new ATOM 0 HB3 ALA A 10 -4.526 3.365 -13.053 1.00 3.31 H new ATOM 180 N LEU A 11 -4.037 3.206 -16.971 1.00 21.53 N ATOM 181 CA LEU A 11 -3.179 3.977 -17.863 1.00 40.04 C ATOM 182 C LEU A 11 -2.883 3.199 -19.141 1.00 71.25 C ATOM 183 O LEU A 11 -2.731 3.782 -20.215 1.00 3.31 O ATOM 184 CB LEU A 11 -1.870 4.339 -17.159 1.00 34.14 C ATOM 185 CG LEU A 11 -1.444 5.805 -17.245 1.00 75.13 C ATOM 186 CD1 LEU A 11 -1.808 6.543 -15.966 1.00 72.04 C ATOM 187 CD2 LEU A 11 0.049 5.911 -17.518 1.00 52.23 C ATOM 0 H LEU A 11 -4.306 2.290 -17.332 1.00 21.53 H new ATOM 0 HA LEU A 11 -3.706 4.893 -18.130 1.00 40.04 H new ATOM 0 HB2 LEU A 11 -1.960 4.069 -16.107 1.00 34.14 H new ATOM 0 HB3 LEU A 11 -1.073 3.725 -17.579 1.00 34.14 H new ATOM 0 HG LEU A 11 -1.978 6.271 -18.073 1.00 75.13 H new ATOM 0 HD11 LEU A 11 -1.497 7.585 -16.046 1.00 72.04 H new ATOM 0 HD12 LEU A 11 -2.886 6.497 -15.814 1.00 72.04 H new ATOM 0 HD13 LEU A 11 -1.302 6.077 -15.120 1.00 72.04 H new ATOM 0 HD21 LEU A 11 0.335 6.961 -17.576 1.00 52.23 H new ATOM 0 HD22 LEU A 11 0.601 5.429 -16.712 1.00 52.23 H new ATOM 0 HD23 LEU A 11 0.282 5.419 -18.462 1.00 52.23 H new ATOM 199 N PHE A 12 -2.805 1.878 -19.019 1.00 72.21 N ATOM 200 CA PHE A 12 -2.529 1.019 -20.165 1.00 31.13 C ATOM 201 C PHE A 12 -3.826 0.565 -20.829 1.00 65.12 C ATOM 202 O PHE A 12 -3.811 -0.002 -21.921 1.00 51.41 O ATOM 203 CB PHE A 12 -1.712 -0.199 -19.730 1.00 64.44 C ATOM 204 CG PHE A 12 -0.636 -0.579 -20.708 1.00 35.40 C ATOM 205 CD1 PHE A 12 0.349 0.328 -21.061 1.00 63.22 C ATOM 206 CD2 PHE A 12 -0.612 -1.844 -21.274 1.00 51.21 C ATOM 207 CE1 PHE A 12 1.340 -0.019 -21.960 1.00 44.33 C ATOM 208 CE2 PHE A 12 0.377 -2.196 -22.173 1.00 74.23 C ATOM 209 CZ PHE A 12 1.353 -1.282 -22.518 1.00 22.23 C ATOM 0 H PHE A 12 -2.929 1.379 -18.138 1.00 72.21 H new ATOM 0 HA PHE A 12 -1.953 1.595 -20.889 1.00 31.13 H new ATOM 0 HB2 PHE A 12 -1.256 0.006 -18.762 1.00 64.44 H new ATOM 0 HB3 PHE A 12 -2.383 -1.047 -19.593 1.00 64.44 H new ATOM 0 HD1 PHE A 12 0.343 1.318 -20.629 1.00 63.22 H new ATOM 0 HD2 PHE A 12 -1.374 -2.562 -21.010 1.00 51.21 H new ATOM 0 HE1 PHE A 12 2.103 0.697 -22.226 1.00 44.33 H new ATOM 0 HE2 PHE A 12 0.387 -3.186 -22.606 1.00 74.23 H new ATOM 0 HZ PHE A 12 2.125 -1.554 -23.223 1.00 22.23 H new ATOM 219 N GLY A 13 -4.947 0.818 -20.160 1.00 64.14 N ATOM 220 CA GLY A 13 -6.236 0.428 -20.700 1.00 12.50 C ATOM 221 C GLY A 13 -7.246 1.559 -20.663 1.00 65.20 C ATOM 222 O GLY A 13 -8.392 1.391 -21.078 1.00 72.13 O ATOM 0 H GLY A 13 -4.985 1.286 -19.254 1.00 64.14 H new ATOM 0 HA2 GLY A 13 -6.109 0.092 -21.729 1.00 12.50 H new ATOM 0 HA3 GLY A 13 -6.623 -0.419 -20.133 1.00 12.50 H new ATOM 226 N VAL A 14 -6.820 2.714 -20.163 1.00 4.34 N ATOM 227 CA VAL A 14 -7.695 3.877 -20.072 1.00 45.11 C ATOM 228 C VAL A 14 -7.624 4.718 -21.342 1.00 33.11 C ATOM 229 O VAL A 14 -8.522 5.513 -21.624 1.00 30.31 O ATOM 230 CB VAL A 14 -7.331 4.760 -18.864 1.00 1.51 C ATOM 231 CG1 VAL A 14 -8.324 5.904 -18.720 1.00 20.41 C ATOM 232 CG2 VAL A 14 -7.276 3.927 -17.592 1.00 55.24 C ATOM 0 H VAL A 14 -5.874 2.870 -19.815 1.00 4.34 H new ATOM 0 HA VAL A 14 -8.710 3.501 -19.945 1.00 45.11 H new ATOM 0 HB VAL A 14 -6.343 5.188 -19.033 1.00 1.51 H new ATOM 0 HG11 VAL A 14 -8.051 6.517 -17.861 1.00 20.41 H new ATOM 0 HG12 VAL A 14 -8.308 6.515 -19.622 1.00 20.41 H new ATOM 0 HG13 VAL A 14 -9.326 5.500 -18.573 1.00 20.41 H new ATOM 0 HG21 VAL A 14 -7.017 4.567 -16.749 1.00 55.24 H new ATOM 0 HG22 VAL A 14 -8.249 3.469 -17.415 1.00 55.24 H new ATOM 0 HG23 VAL A 14 -6.522 3.147 -17.700 1.00 55.24 H new ATOM 242 N LEU A 15 -6.553 4.537 -22.106 1.00 5.33 N ATOM 243 CA LEU A 15 -6.364 5.279 -23.348 1.00 13.13 C ATOM 244 C LEU A 15 -6.736 4.423 -24.555 1.00 2.54 C ATOM 245 O LEU A 15 -6.635 4.867 -25.698 1.00 13.34 O ATOM 246 CB LEU A 15 -4.914 5.750 -23.469 1.00 20.21 C ATOM 247 CG LEU A 15 -3.846 4.765 -22.990 1.00 55.14 C ATOM 248 CD1 LEU A 15 -3.900 3.483 -23.806 1.00 25.51 C ATOM 249 CD2 LEU A 15 -2.464 5.395 -23.074 1.00 1.35 C ATOM 0 H LEU A 15 -5.802 3.883 -21.888 1.00 5.33 H new ATOM 0 HA LEU A 15 -7.020 6.149 -23.326 1.00 13.13 H new ATOM 0 HB2 LEU A 15 -4.717 5.989 -24.514 1.00 20.21 H new ATOM 0 HB3 LEU A 15 -4.805 6.676 -22.904 1.00 20.21 H new ATOM 0 HG LEU A 15 -4.047 4.517 -21.948 1.00 55.14 H new ATOM 0 HD11 LEU A 15 -3.134 2.794 -23.452 1.00 25.51 H new ATOM 0 HD12 LEU A 15 -4.882 3.022 -23.695 1.00 25.51 H new ATOM 0 HD13 LEU A 15 -3.724 3.713 -24.857 1.00 25.51 H new ATOM 0 HD21 LEU A 15 -1.717 4.680 -22.729 1.00 1.35 H new ATOM 0 HD22 LEU A 15 -2.252 5.672 -24.107 1.00 1.35 H new ATOM 0 HD23 LEU A 15 -2.431 6.285 -22.446 1.00 1.35 H new ATOM 261 N GLY A 16 -7.168 3.194 -24.292 1.00 21.25 N ATOM 262 CA GLY A 16 -7.550 2.296 -25.366 1.00 11.11 C ATOM 263 C GLY A 16 -8.647 2.871 -26.239 1.00 51.55 C ATOM 264 O GLY A 16 -8.869 2.405 -27.356 1.00 40.14 O ATOM 0 H GLY A 16 -7.260 2.804 -23.354 1.00 21.25 H new ATOM 0 HA2 GLY A 16 -6.677 2.078 -25.981 1.00 11.11 H new ATOM 0 HA3 GLY A 16 -7.886 1.350 -24.942 1.00 11.11 H new ATOM 268 N ALA A 17 -9.336 3.887 -25.729 1.00 73.23 N ATOM 269 CA ALA A 17 -10.416 4.526 -26.471 1.00 1.51 C ATOM 270 C ALA A 17 -10.021 5.931 -26.914 1.00 45.00 C ATOM 271 O ALA A 17 -10.722 6.564 -27.703 1.00 21.41 O ATOM 272 CB ALA A 17 -11.681 4.574 -25.626 1.00 64.23 C ATOM 0 H ALA A 17 -9.165 4.285 -24.805 1.00 73.23 H new ATOM 0 HA ALA A 17 -10.611 3.932 -27.364 1.00 1.51 H new ATOM 0 HB1 ALA A 17 -12.479 5.054 -26.193 1.00 64.23 H new ATOM 0 HB2 ALA A 17 -11.982 3.560 -25.363 1.00 64.23 H new ATOM 0 HB3 ALA A 17 -11.489 5.143 -24.716 1.00 64.23 H new ATOM 278 N ALA A 18 -8.893 6.413 -26.401 1.00 14.12 N ATOM 279 CA ALA A 18 -8.404 7.742 -26.745 1.00 15.40 C ATOM 280 C ALA A 18 -7.440 7.684 -27.925 1.00 12.21 C ATOM 281 O ALA A 18 -7.519 8.499 -28.845 1.00 74.14 O ATOM 282 CB ALA A 18 -7.731 8.385 -25.542 1.00 22.15 C ATOM 0 H ALA A 18 -8.301 5.902 -25.746 1.00 14.12 H new ATOM 0 HA ALA A 18 -9.259 8.352 -27.038 1.00 15.40 H new ATOM 0 HB1 ALA A 18 -7.371 9.377 -25.814 1.00 22.15 H new ATOM 0 HB2 ALA A 18 -8.449 8.471 -24.726 1.00 22.15 H new ATOM 0 HB3 ALA A 18 -6.891 7.769 -25.223 1.00 22.15 H new ATOM 288 N LEU A 19 -6.530 6.717 -27.892 1.00 1.33 N ATOM 289 CA LEU A 19 -5.549 6.553 -28.959 1.00 1.21 C ATOM 290 C LEU A 19 -6.163 5.838 -30.158 1.00 20.42 C ATOM 291 O LEU A 19 -5.686 5.973 -31.285 1.00 10.11 O ATOM 292 CB LEU A 19 -4.338 5.771 -28.449 1.00 25.41 C ATOM 293 CG LEU A 19 -4.479 4.248 -28.437 1.00 3.12 C ATOM 294 CD1 LEU A 19 -4.003 3.657 -29.755 1.00 52.41 C ATOM 295 CD2 LEU A 19 -3.704 3.650 -27.272 1.00 23.11 C ATOM 0 H LEU A 19 -6.451 6.035 -27.138 1.00 1.33 H new ATOM 0 HA LEU A 19 -5.226 7.544 -29.277 1.00 1.21 H new ATOM 0 HB2 LEU A 19 -3.477 6.031 -29.065 1.00 25.41 H new ATOM 0 HB3 LEU A 19 -4.117 6.103 -27.435 1.00 25.41 H new ATOM 0 HG LEU A 19 -5.533 4.001 -28.312 1.00 3.12 H new ATOM 0 HD11 LEU A 19 -4.111 2.573 -29.728 1.00 52.41 H new ATOM 0 HD12 LEU A 19 -4.601 4.061 -30.572 1.00 52.41 H new ATOM 0 HD13 LEU A 19 -2.955 3.913 -29.911 1.00 52.41 H new ATOM 0 HD21 LEU A 19 -3.816 2.566 -27.279 1.00 23.11 H new ATOM 0 HD22 LEU A 19 -2.649 3.907 -27.367 1.00 23.11 H new ATOM 0 HD23 LEU A 19 -4.092 4.048 -26.334 1.00 23.11 H new ATOM 307 N ILE A 20 -7.224 5.078 -29.907 1.00 40.11 N ATOM 308 CA ILE A 20 -7.905 4.344 -30.966 1.00 50.35 C ATOM 309 C ILE A 20 -8.423 5.290 -32.045 1.00 31.12 C ATOM 310 O ILE A 20 -8.633 4.889 -33.189 1.00 24.43 O ATOM 311 CB ILE A 20 -9.083 3.520 -30.413 1.00 43.32 C ATOM 312 CG1 ILE A 20 -9.623 2.577 -31.489 1.00 73.44 C ATOM 313 CG2 ILE A 20 -10.183 4.442 -29.908 1.00 23.21 C ATOM 314 CD1 ILE A 20 -10.774 1.716 -31.016 1.00 2.10 C ATOM 0 H ILE A 20 -7.630 4.955 -28.980 1.00 40.11 H new ATOM 0 HA ILE A 20 -7.171 3.666 -31.402 1.00 50.35 H new ATOM 0 HB ILE A 20 -8.727 2.920 -29.576 1.00 43.32 H new ATOM 0 HG12 ILE A 20 -9.949 3.166 -32.346 1.00 73.44 H new ATOM 0 HG13 ILE A 20 -8.815 1.932 -31.834 1.00 73.44 H new ATOM 0 HG21 ILE A 20 -11.009 3.845 -29.520 1.00 23.21 H new ATOM 0 HG22 ILE A 20 -9.790 5.077 -29.114 1.00 23.21 H new ATOM 0 HG23 ILE A 20 -10.540 5.066 -30.728 1.00 23.21 H new ATOM 0 HD11 ILE A 20 -11.106 1.073 -31.831 1.00 2.10 H new ATOM 0 HD12 ILE A 20 -10.447 1.101 -30.178 1.00 2.10 H new ATOM 0 HD13 ILE A 20 -11.599 2.354 -30.698 1.00 2.10 H new ATOM 326 N GLY A 21 -8.626 6.550 -31.672 1.00 33.13 N ATOM 327 CA GLY A 21 -9.116 7.534 -32.619 1.00 14.22 C ATOM 328 C GLY A 21 -8.006 8.136 -33.457 1.00 22.41 C ATOM 329 O GLY A 21 -8.237 9.062 -34.233 1.00 0.53 O ATOM 0 H GLY A 21 -8.460 6.907 -30.731 1.00 33.13 H new ATOM 0 HA2 GLY A 21 -9.850 7.067 -33.276 1.00 14.22 H new ATOM 0 HA3 GLY A 21 -9.631 8.329 -32.079 1.00 14.22 H new ATOM 333 N ALA A 22 -6.796 7.608 -33.300 1.00 11.33 N ATOM 334 CA ALA A 22 -5.646 8.099 -34.048 1.00 63.24 C ATOM 335 C ALA A 22 -5.170 7.065 -35.064 1.00 11.13 C ATOM 336 O ALA A 22 -5.410 7.204 -36.263 1.00 42.15 O ATOM 337 CB ALA A 22 -4.516 8.467 -33.098 1.00 43.14 C ATOM 0 H ALA A 22 -6.588 6.840 -32.661 1.00 11.33 H new ATOM 0 HA ALA A 22 -5.953 8.992 -34.593 1.00 63.24 H new ATOM 0 HB1 ALA A 22 -3.664 8.832 -33.671 1.00 43.14 H new ATOM 0 HB2 ALA A 22 -4.854 9.246 -32.414 1.00 43.14 H new ATOM 0 HB3 ALA A 22 -4.219 7.587 -32.527 1.00 43.14 H new ATOM 343 N ILE A 23 -4.495 6.030 -34.575 1.00 51.13 N ATOM 344 CA ILE A 23 -3.987 4.973 -35.441 1.00 4.31 C ATOM 345 C ILE A 23 -5.127 4.224 -36.121 1.00 60.24 C ATOM 346 O ILE A 23 -4.951 3.645 -37.193 1.00 44.21 O ATOM 347 CB ILE A 23 -3.124 3.968 -34.655 1.00 44.51 C ATOM 348 CG1 ILE A 23 -3.878 3.471 -33.421 1.00 32.24 C ATOM 349 CG2 ILE A 23 -1.802 4.606 -34.253 1.00 61.04 C ATOM 350 CD1 ILE A 23 -3.772 1.977 -33.209 1.00 60.21 C ATOM 0 H ILE A 23 -4.287 5.901 -33.585 1.00 51.13 H new ATOM 0 HA ILE A 23 -3.370 5.455 -36.199 1.00 4.31 H new ATOM 0 HB ILE A 23 -2.912 3.113 -35.297 1.00 44.51 H new ATOM 0 HG12 ILE A 23 -3.493 3.983 -32.539 1.00 32.24 H new ATOM 0 HG13 ILE A 23 -4.929 3.743 -33.514 1.00 32.24 H new ATOM 0 HG21 ILE A 23 -1.203 3.884 -33.698 1.00 61.04 H new ATOM 0 HG22 ILE A 23 -1.261 4.916 -35.147 1.00 61.04 H new ATOM 0 HG23 ILE A 23 -1.994 5.476 -33.625 1.00 61.04 H new ATOM 0 HD11 ILE A 23 -4.331 1.696 -32.316 1.00 60.21 H new ATOM 0 HD12 ILE A 23 -4.184 1.457 -34.074 1.00 60.21 H new ATOM 0 HD13 ILE A 23 -2.725 1.701 -33.084 1.00 60.21 H new ATOM 362 N ALA A 24 -6.297 4.240 -35.492 1.00 13.20 N ATOM 363 CA ALA A 24 -7.468 3.565 -36.038 1.00 51.54 C ATOM 364 C ALA A 24 -7.162 2.106 -36.357 1.00 21.12 C ATOM 365 O ALA A 24 -7.033 1.712 -37.516 1.00 43.21 O ATOM 366 CB ALA A 24 -7.960 4.287 -37.284 1.00 42.52 C ATOM 0 H ALA A 24 -6.459 4.713 -34.603 1.00 13.20 H new ATOM 0 HA ALA A 24 -8.254 3.588 -35.283 1.00 51.54 H new ATOM 0 HB1 ALA A 24 -8.835 3.772 -37.681 1.00 42.52 H new ATOM 0 HB2 ALA A 24 -8.227 5.312 -37.029 1.00 42.52 H new ATOM 0 HB3 ALA A 24 -7.171 4.294 -38.036 1.00 42.52 H new ATOM 372 N PRO A 25 -7.042 1.283 -35.305 1.00 20.43 N ATOM 373 CA PRO A 25 -6.749 -0.147 -35.447 1.00 52.34 C ATOM 374 C PRO A 25 -7.919 -0.921 -36.045 1.00 20.33 C ATOM 375 O PRO A 25 -7.748 -2.029 -36.555 1.00 13.32 O ATOM 376 CB PRO A 25 -6.486 -0.600 -34.009 1.00 71.23 C ATOM 377 CG PRO A 25 -7.235 0.371 -33.163 1.00 24.20 C ATOM 378 CD PRO A 25 -7.183 1.683 -33.895 1.00 15.41 C ATOM 0 HA PRO A 25 -5.914 -0.327 -36.124 1.00 52.34 H new ATOM 0 HB2 PRO A 25 -6.835 -1.620 -33.845 1.00 71.23 H new ATOM 0 HB3 PRO A 25 -5.421 -0.587 -33.778 1.00 71.23 H new ATOM 0 HG2 PRO A 25 -8.265 0.047 -33.016 1.00 24.20 H new ATOM 0 HG3 PRO A 25 -6.783 0.457 -32.175 1.00 24.20 H new ATOM 0 HD2 PRO A 25 -8.087 2.270 -33.732 1.00 15.41 H new ATOM 0 HD3 PRO A 25 -6.343 2.294 -33.565 1.00 15.41 H new ATOM 386 N LYS A 26 -9.108 -0.332 -35.979 1.00 31.04 N ATOM 387 CA LYS A 26 -10.307 -0.965 -36.514 1.00 72.33 C ATOM 388 C LYS A 26 -11.373 0.076 -36.840 1.00 34.14 C ATOM 389 O LYS A 26 -12.563 -0.235 -36.896 1.00 33.30 O ATOM 390 CB LYS A 26 -10.861 -1.983 -35.515 1.00 33.03 C ATOM 391 CG LYS A 26 -10.804 -3.417 -36.012 1.00 30.12 C ATOM 392 CD LYS A 26 -10.502 -4.387 -34.882 1.00 32.31 C ATOM 393 CE LYS A 26 -9.065 -4.883 -34.942 1.00 15.02 C ATOM 394 NZ LYS A 26 -8.637 -5.499 -33.655 1.00 51.52 N ATOM 0 H LYS A 26 -9.267 0.584 -35.560 1.00 31.04 H new ATOM 0 HA LYS A 26 -10.035 -1.481 -37.435 1.00 72.33 H new ATOM 0 HB2 LYS A 26 -10.300 -1.908 -34.584 1.00 33.03 H new ATOM 0 HB3 LYS A 26 -11.896 -1.728 -35.285 1.00 33.03 H new ATOM 0 HG2 LYS A 26 -11.755 -3.681 -36.475 1.00 30.12 H new ATOM 0 HG3 LYS A 26 -10.039 -3.506 -36.783 1.00 30.12 H new ATOM 0 HD2 LYS A 26 -10.680 -3.898 -33.924 1.00 32.31 H new ATOM 0 HD3 LYS A 26 -11.184 -5.236 -34.938 1.00 32.31 H new ATOM 0 HE2 LYS A 26 -8.966 -5.613 -35.745 1.00 15.02 H new ATOM 0 HE3 LYS A 26 -8.403 -4.051 -35.184 1.00 15.02 H new ATOM 0 HZ1 LYS A 26 -7.653 -5.824 -33.736 1.00 51.52 H new ATOM 0 HZ2 LYS A 26 -8.707 -4.795 -32.893 1.00 51.52 H new ATOM 0 HZ3 LYS A 26 -9.252 -6.308 -33.436 1.00 51.52 H new ATOM 408 N LYS A 27 -10.939 1.313 -37.054 1.00 54.24 N ATOM 409 CA LYS A 27 -11.856 2.401 -37.377 1.00 65.41 C ATOM 410 C LYS A 27 -11.949 2.604 -38.886 1.00 25.00 C ATOM 411 O LYS A 27 -13.040 2.613 -39.455 1.00 35.32 O ATOM 412 CB LYS A 27 -11.398 3.697 -36.704 1.00 72.14 C ATOM 413 CG LYS A 27 -10.949 3.510 -35.266 1.00 24.33 C ATOM 414 CD LYS A 27 -12.101 3.082 -34.373 1.00 30.44 C ATOM 415 CE LYS A 27 -12.561 4.218 -33.472 1.00 44.24 C ATOM 416 NZ LYS A 27 -13.827 3.886 -32.763 1.00 12.50 N ATOM 0 H LYS A 27 -9.958 1.588 -37.010 1.00 54.24 H new ATOM 0 HA LYS A 27 -12.844 2.134 -37.003 1.00 65.41 H new ATOM 0 HB2 LYS A 27 -10.577 4.125 -37.279 1.00 72.14 H new ATOM 0 HB3 LYS A 27 -12.215 4.418 -36.730 1.00 72.14 H new ATOM 0 HG2 LYS A 27 -10.158 2.761 -35.225 1.00 24.33 H new ATOM 0 HG3 LYS A 27 -10.525 4.442 -34.892 1.00 24.33 H new ATOM 0 HD2 LYS A 27 -12.934 2.745 -34.989 1.00 30.44 H new ATOM 0 HD3 LYS A 27 -11.793 2.234 -33.762 1.00 30.44 H new ATOM 0 HE2 LYS A 27 -11.783 4.440 -32.741 1.00 44.24 H new ATOM 0 HE3 LYS A 27 -12.704 5.119 -34.068 1.00 44.24 H new ATOM 0 HZ1 LYS A 27 -14.107 4.685 -32.159 1.00 12.50 H new ATOM 0 HZ2 LYS A 27 -14.576 3.699 -33.460 1.00 12.50 H new ATOM 0 HZ3 LYS A 27 -13.684 3.041 -32.174 1.00 12.50 H new TER 430 LYS A 27