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= -0.0418 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 1.329 0.000 0.000 1.00 13.00 N ATOM 2 CA LYS A 1 2.094 -0.002 -1.241 1.00 3.51 C ATOM 3 C LYS A 1 2.026 1.361 -1.924 1.00 25.23 C ATOM 4 O LYS A 1 3.050 2.010 -2.140 1.00 51.12 O ATOM 5 CB LYS A 1 1.570 -1.084 -2.187 1.00 32.45 C ATOM 6 CG LYS A 1 2.669 -1.881 -2.868 1.00 32.54 C ATOM 7 CD LYS A 1 2.331 -3.362 -2.924 1.00 10.11 C ATOM 8 CE LYS A 1 2.735 -3.976 -4.256 1.00 1.44 C ATOM 9 NZ LYS A 1 1.563 -4.180 -5.151 1.00 34.34 N ATOM 0 H1 LYS A 1 1.390 -0.937 0.447 1.00 13.00 H new ATOM 0 H2 LYS A 1 1.717 0.717 0.646 1.00 13.00 H new ATOM 0 H3 LYS A 1 0.334 0.221 -0.206 1.00 13.00 H new ATOM 0 HA LYS A 1 3.134 -0.216 -0.996 1.00 3.51 H new ATOM 0 HB2 LYS A 1 0.932 -1.767 -1.626 1.00 32.45 H new ATOM 0 HB3 LYS A 1 0.946 -0.617 -2.949 1.00 32.45 H new ATOM 0 HG2 LYS A 1 2.821 -1.503 -3.879 1.00 32.54 H new ATOM 0 HG3 LYS A 1 3.607 -1.741 -2.331 1.00 32.54 H new ATOM 0 HD2 LYS A 1 2.839 -3.883 -2.113 1.00 10.11 H new ATOM 0 HD3 LYS A 1 1.261 -3.498 -2.769 1.00 10.11 H new ATOM 0 HE2 LYS A 1 3.460 -3.329 -4.749 1.00 1.44 H new ATOM 0 HE3 LYS A 1 3.229 -4.932 -4.080 1.00 1.44 H new ATOM 0 HZ1 LYS A 1 1.880 -4.600 -6.048 1.00 34.34 H new ATOM 0 HZ2 LYS A 1 0.882 -4.818 -4.692 1.00 34.34 H new ATOM 0 HZ3 LYS A 1 1.107 -3.265 -5.340 1.00 34.34 H new ATOM 23 N LYS A 2 0.815 1.789 -2.260 1.00 15.43 N ATOM 24 CA LYS A 2 0.612 3.076 -2.915 1.00 71.14 C ATOM 25 C LYS A 2 -0.870 3.433 -2.967 1.00 72.33 C ATOM 26 O LYS A 2 -1.702 2.617 -3.367 1.00 60.04 O ATOM 27 CB LYS A 2 1.190 3.046 -4.332 1.00 41.20 C ATOM 28 CG LYS A 2 0.584 1.968 -5.214 1.00 1.12 C ATOM 29 CD LYS A 2 -0.542 2.518 -6.073 1.00 41.20 C ATOM 30 CE LYS A 2 -0.456 2.003 -7.501 1.00 71.44 C ATOM 31 NZ LYS A 2 -1.263 0.766 -7.694 1.00 52.12 N ATOM 0 H LYS A 2 -0.042 1.263 -2.090 1.00 15.43 H new ATOM 0 HA LYS A 2 1.131 3.838 -2.333 1.00 71.14 H new ATOM 0 HB2 LYS A 2 1.032 4.018 -4.800 1.00 41.20 H new ATOM 0 HB3 LYS A 2 2.267 2.892 -4.273 1.00 41.20 H new ATOM 0 HG2 LYS A 2 1.357 1.543 -5.854 1.00 1.12 H new ATOM 0 HG3 LYS A 2 0.205 1.158 -4.591 1.00 1.12 H new ATOM 0 HD2 LYS A 2 -1.502 2.236 -5.641 1.00 41.20 H new ATOM 0 HD3 LYS A 2 -0.501 3.607 -6.075 1.00 41.20 H new ATOM 0 HE2 LYS A 2 -0.805 2.775 -8.187 1.00 71.44 H new ATOM 0 HE3 LYS A 2 0.585 1.800 -7.752 1.00 71.44 H new ATOM 0 HZ1 LYS A 2 -1.178 0.447 -8.680 1.00 52.12 H new ATOM 0 HZ2 LYS A 2 -0.914 0.021 -7.058 1.00 52.12 H new ATOM 0 HZ3 LYS A 2 -2.261 0.965 -7.479 1.00 52.12 H new ATOM 45 N LEU A 3 -1.194 4.656 -2.562 1.00 70.41 N ATOM 46 CA LEU A 3 -2.577 5.121 -2.564 1.00 4.20 C ATOM 47 C LEU A 3 -2.795 6.175 -3.645 1.00 3.33 C ATOM 48 O LEU A 3 -3.415 5.905 -4.673 1.00 11.30 O ATOM 49 CB LEU A 3 -2.944 5.695 -1.194 1.00 71.14 C ATOM 50 CG LEU A 3 -4.345 6.296 -1.072 1.00 62.33 C ATOM 51 CD1 LEU A 3 -5.341 5.240 -0.617 1.00 4.31 C ATOM 52 CD2 LEU A 3 -4.337 7.475 -0.110 1.00 74.14 C ATOM 0 H LEU A 3 -0.518 5.343 -2.228 1.00 70.41 H new ATOM 0 HA LEU A 3 -3.222 4.269 -2.779 1.00 4.20 H new ATOM 0 HB2 LEU A 3 -2.844 4.903 -0.452 1.00 71.14 H new ATOM 0 HB3 LEU A 3 -2.216 6.465 -0.938 1.00 71.14 H new ATOM 0 HG LEU A 3 -4.652 6.656 -2.054 1.00 62.33 H new ATOM 0 HD11 LEU A 3 -6.332 5.686 -0.536 1.00 4.31 H new ATOM 0 HD12 LEU A 3 -5.367 4.427 -1.343 1.00 4.31 H new ATOM 0 HD13 LEU A 3 -5.038 4.849 0.354 1.00 4.31 H new ATOM 0 HD21 LEU A 3 -5.342 7.890 -0.035 1.00 74.14 H new ATOM 0 HD22 LEU A 3 -4.009 7.140 0.874 1.00 74.14 H new ATOM 0 HD23 LEU A 3 -3.654 8.241 -0.479 1.00 74.14 H new ATOM 64 N SER A 4 -2.279 7.377 -3.405 1.00 65.52 N ATOM 65 CA SER A 4 -2.418 8.472 -4.357 1.00 51.23 C ATOM 66 C SER A 4 -1.707 9.724 -3.853 1.00 43.11 C ATOM 67 O SER A 4 -0.642 10.089 -4.352 1.00 5.05 O ATOM 68 CB SER A 4 -3.897 8.776 -4.604 1.00 11.54 C ATOM 69 OG SER A 4 -4.076 10.110 -5.049 1.00 70.34 O ATOM 0 H SER A 4 -1.761 7.616 -2.559 1.00 65.52 H new ATOM 0 HA SER A 4 -1.955 8.166 -5.295 1.00 51.23 H new ATOM 0 HB2 SER A 4 -4.294 8.085 -5.347 1.00 11.54 H new ATOM 0 HB3 SER A 4 -4.463 8.617 -3.686 1.00 11.54 H new ATOM 0 HG SER A 4 -5.029 10.279 -5.201 1.00 70.34 H new ATOM 75 N ILE A 5 -2.304 10.377 -2.862 1.00 4.13 N ATOM 76 CA ILE A 5 -1.727 11.587 -2.289 1.00 14.32 C ATOM 77 C ILE A 5 -1.886 11.607 -0.772 1.00 64.23 C ATOM 78 O ILE A 5 -2.048 12.667 -0.168 1.00 43.32 O ATOM 79 CB ILE A 5 -2.377 12.853 -2.878 1.00 2.52 C ATOM 80 CG1 ILE A 5 -3.902 12.739 -2.834 1.00 21.45 C ATOM 81 CG2 ILE A 5 -1.898 13.080 -4.304 1.00 74.52 C ATOM 82 CD1 ILE A 5 -4.586 13.978 -2.301 1.00 30.04 C ATOM 0 H ILE A 5 -3.186 10.089 -2.439 1.00 4.13 H new ATOM 0 HA ILE A 5 -0.667 11.581 -2.541 1.00 14.32 H new ATOM 0 HB ILE A 5 -2.079 13.710 -2.274 1.00 2.52 H new ATOM 0 HG12 ILE A 5 -4.272 12.534 -3.839 1.00 21.45 H new ATOM 0 HG13 ILE A 5 -4.177 11.887 -2.213 1.00 21.45 H new ATOM 0 HG21 ILE A 5 -2.366 13.978 -4.706 1.00 74.52 H new ATOM 0 HG22 ILE A 5 -0.815 13.202 -4.309 1.00 74.52 H new ATOM 0 HG23 ILE A 5 -2.169 12.222 -4.920 1.00 74.52 H new ATOM 0 HD11 ILE A 5 -5.665 13.825 -2.299 1.00 30.04 H new ATOM 0 HD12 ILE A 5 -4.245 14.173 -1.284 1.00 30.04 H new ATOM 0 HD13 ILE A 5 -4.342 14.830 -2.935 1.00 30.04 H new ATOM 94 N TYR A 6 -1.836 10.428 -0.163 1.00 23.33 N ATOM 95 CA TYR A 6 -1.974 10.309 1.284 1.00 71.41 C ATOM 96 C TYR A 6 -1.330 9.021 1.789 1.00 43.23 C ATOM 97 O TYR A 6 -1.714 8.490 2.830 1.00 64.41 O ATOM 98 CB TYR A 6 -3.451 10.342 1.680 1.00 0.55 C ATOM 99 CG TYR A 6 -3.749 11.281 2.828 1.00 45.43 C ATOM 100 CD1 TYR A 6 -2.961 11.283 3.973 1.00 75.35 C ATOM 101 CD2 TYR A 6 -4.817 12.168 2.766 1.00 4.20 C ATOM 102 CE1 TYR A 6 -3.230 12.138 5.023 1.00 13.32 C ATOM 103 CE2 TYR A 6 -5.092 13.028 3.811 1.00 0.43 C ATOM 104 CZ TYR A 6 -4.296 13.009 4.938 1.00 53.31 C ATOM 105 OH TYR A 6 -4.567 13.864 5.982 1.00 44.22 O ATOM 0 H TYR A 6 -1.701 9.541 -0.648 1.00 23.33 H new ATOM 0 HA TYR A 6 -1.462 11.154 1.743 1.00 71.41 H new ATOM 0 HB2 TYR A 6 -4.044 10.639 0.815 1.00 0.55 H new ATOM 0 HB3 TYR A 6 -3.768 9.335 1.953 1.00 0.55 H new ATOM 0 HD1 TYR A 6 -2.124 10.604 4.042 1.00 75.35 H new ATOM 0 HD2 TYR A 6 -5.443 12.185 1.886 1.00 4.20 H new ATOM 0 HE1 TYR A 6 -2.609 12.125 5.906 1.00 13.32 H new ATOM 0 HE2 TYR A 6 -5.926 13.712 3.746 1.00 0.43 H new ATOM 0 HH TYR A 6 -5.350 14.411 5.762 1.00 44.22 H new ATOM 115 N GLU A 7 -0.347 8.527 1.042 1.00 32.41 N ATOM 116 CA GLU A 7 0.351 7.301 1.413 1.00 11.55 C ATOM 117 C GLU A 7 1.494 7.011 0.445 1.00 54.45 C ATOM 118 O GLU A 7 2.547 6.514 0.842 1.00 62.31 O ATOM 119 CB GLU A 7 -0.623 6.121 1.439 1.00 5.23 C ATOM 120 CG GLU A 7 -1.009 5.681 2.841 1.00 4.34 C ATOM 121 CD GLU A 7 -2.496 5.423 2.983 1.00 71.31 C ATOM 122 OE1 GLU A 7 -3.021 4.563 2.244 1.00 11.40 O ATOM 123 OE2 GLU A 7 -3.135 6.079 3.831 1.00 1.14 O ATOM 0 H GLU A 7 -0.016 8.956 0.178 1.00 32.41 H new ATOM 0 HA GLU A 7 0.769 7.439 2.410 1.00 11.55 H new ATOM 0 HB2 GLU A 7 -1.525 6.393 0.892 1.00 5.23 H new ATOM 0 HB3 GLU A 7 -0.174 5.278 0.914 1.00 5.23 H new ATOM 0 HG2 GLU A 7 -0.461 4.774 3.097 1.00 4.34 H new ATOM 0 HG3 GLU A 7 -0.707 6.448 3.554 1.00 4.34 H new ATOM 130 N ARG A 8 1.276 7.326 -0.828 1.00 64.34 N ATOM 131 CA ARG A 8 2.286 7.098 -1.855 1.00 23.52 C ATOM 132 C ARG A 8 3.411 8.123 -1.749 1.00 11.44 C ATOM 133 O ARG A 8 4.524 7.891 -2.220 1.00 22.12 O ATOM 134 CB ARG A 8 1.653 7.161 -3.246 1.00 65.11 C ATOM 135 CG ARG A 8 2.577 6.688 -4.357 1.00 75.21 C ATOM 136 CD ARG A 8 2.240 7.354 -5.682 1.00 62.22 C ATOM 137 NE ARG A 8 2.856 6.664 -6.813 1.00 53.40 N ATOM 138 CZ ARG A 8 2.521 6.885 -8.079 1.00 55.53 C ATOM 139 NH1 ARG A 8 1.581 7.773 -8.375 1.00 32.15 N ATOM 140 NH2 ARG A 8 3.126 6.218 -9.053 1.00 43.43 N ATOM 0 H ARG A 8 0.410 7.740 -1.173 1.00 64.34 H new ATOM 0 HA ARG A 8 2.708 6.105 -1.700 1.00 23.52 H new ATOM 0 HB2 ARG A 8 0.749 6.552 -3.253 1.00 65.11 H new ATOM 0 HB3 ARG A 8 1.348 8.187 -3.451 1.00 65.11 H new ATOM 0 HG2 ARG A 8 3.611 6.908 -4.090 1.00 75.21 H new ATOM 0 HG3 ARG A 8 2.498 5.606 -4.462 1.00 75.21 H new ATOM 0 HD2 ARG A 8 1.158 7.372 -5.814 1.00 62.22 H new ATOM 0 HD3 ARG A 8 2.576 8.391 -5.663 1.00 62.22 H new ATOM 0 HE ARG A 8 3.583 5.975 -6.620 1.00 53.40 H new ATOM 0 HH11 ARG A 8 1.113 8.288 -7.629 1.00 32.15 H new ATOM 0 HH12 ARG A 8 1.326 7.940 -9.348 1.00 32.15 H new ATOM 0 HH21 ARG A 8 3.849 5.534 -8.830 1.00 43.43 H new ATOM 0 HH22 ARG A 8 2.868 6.389 -10.025 1.00 43.43 H new ATOM 154 N VAL A 9 3.112 9.260 -1.127 1.00 32.42 N ATOM 155 CA VAL A 9 4.097 10.321 -0.958 1.00 50.10 C ATOM 156 C VAL A 9 4.899 10.128 0.324 1.00 62.52 C ATOM 157 O VAL A 9 5.962 10.723 0.499 1.00 60.42 O ATOM 158 CB VAL A 9 3.428 11.708 -0.927 1.00 50.15 C ATOM 159 CG1 VAL A 9 4.470 12.800 -0.736 1.00 70.44 C ATOM 160 CG2 VAL A 9 2.627 11.941 -2.200 1.00 21.13 C ATOM 0 H VAL A 9 2.195 9.469 -0.732 1.00 32.42 H new ATOM 0 HA VAL A 9 4.769 10.268 -1.815 1.00 50.10 H new ATOM 0 HB VAL A 9 2.742 11.742 -0.081 1.00 50.15 H new ATOM 0 HG11 VAL A 9 3.978 13.773 -0.717 1.00 70.44 H new ATOM 0 HG12 VAL A 9 4.996 12.640 0.205 1.00 70.44 H new ATOM 0 HG13 VAL A 9 5.183 12.770 -1.560 1.00 70.44 H new ATOM 0 HG21 VAL A 9 2.161 12.926 -2.162 1.00 21.13 H new ATOM 0 HG22 VAL A 9 3.291 11.887 -3.063 1.00 21.13 H new ATOM 0 HG23 VAL A 9 1.854 11.177 -2.289 1.00 21.13 H new ATOM 170 N ALA A 10 4.383 9.291 1.218 1.00 71.42 N ATOM 171 CA ALA A 10 5.052 9.016 2.483 1.00 3.22 C ATOM 172 C ALA A 10 5.679 7.626 2.482 1.00 3.14 C ATOM 173 O ALA A 10 6.607 7.352 3.245 1.00 63.04 O ATOM 174 CB ALA A 10 4.073 9.155 3.639 1.00 31.23 C ATOM 0 H ALA A 10 3.503 8.791 1.089 1.00 71.42 H new ATOM 0 HA ALA A 10 5.852 9.746 2.609 1.00 3.22 H new ATOM 0 HB1 ALA A 10 4.586 8.947 4.578 1.00 31.23 H new ATOM 0 HB2 ALA A 10 3.676 10.170 3.660 1.00 31.23 H new ATOM 0 HB3 ALA A 10 3.254 8.448 3.509 1.00 31.23 H new ATOM 180 N LEU A 11 5.167 6.752 1.624 1.00 60.35 N ATOM 181 CA LEU A 11 5.677 5.388 1.524 1.00 13.50 C ATOM 182 C LEU A 11 6.847 5.315 0.549 1.00 60.55 C ATOM 183 O LEU A 11 7.680 4.411 0.629 1.00 0.52 O ATOM 184 CB LEU A 11 4.564 4.438 1.077 1.00 44.53 C ATOM 185 CG LEU A 11 3.508 4.099 2.129 1.00 51.41 C ATOM 186 CD1 LEU A 11 2.217 3.647 1.463 1.00 5.22 C ATOM 187 CD2 LEU A 11 4.025 3.028 3.078 1.00 72.45 C ATOM 0 H LEU A 11 4.399 6.962 0.987 1.00 60.35 H new ATOM 0 HA LEU A 11 6.030 5.085 2.509 1.00 13.50 H new ATOM 0 HB2 LEU A 11 4.062 4.879 0.216 1.00 44.53 H new ATOM 0 HB3 LEU A 11 5.022 3.509 0.738 1.00 44.53 H new ATOM 0 HG LEU A 11 3.298 4.998 2.708 1.00 51.41 H new ATOM 0 HD11 LEU A 11 1.477 3.410 2.227 1.00 5.22 H new ATOM 0 HD12 LEU A 11 1.837 4.446 0.826 1.00 5.22 H new ATOM 0 HD13 LEU A 11 2.410 2.761 0.858 1.00 5.22 H new ATOM 0 HD21 LEU A 11 3.260 2.799 3.820 1.00 72.45 H new ATOM 0 HD22 LEU A 11 4.264 2.127 2.514 1.00 72.45 H new ATOM 0 HD23 LEU A 11 4.922 3.390 3.581 1.00 72.45 H new ATOM 199 N PHE A 12 6.905 6.271 -0.372 1.00 11.53 N ATOM 200 CA PHE A 12 7.974 6.316 -1.362 1.00 61.24 C ATOM 201 C PHE A 12 9.126 7.193 -0.881 1.00 13.32 C ATOM 202 O PHE A 12 10.272 7.013 -1.291 1.00 35.02 O ATOM 203 CB PHE A 12 7.441 6.842 -2.696 1.00 75.25 C ATOM 204 CG PHE A 12 6.656 5.822 -3.472 1.00 43.53 C ATOM 205 CD1 PHE A 12 5.508 5.260 -2.939 1.00 32.01 C ATOM 206 CD2 PHE A 12 7.067 5.427 -4.735 1.00 41.11 C ATOM 207 CE1 PHE A 12 4.785 4.321 -3.650 1.00 51.24 C ATOM 208 CE2 PHE A 12 6.348 4.489 -5.452 1.00 11.05 C ATOM 209 CZ PHE A 12 5.205 3.936 -4.909 1.00 13.23 C ATOM 0 H PHE A 12 6.223 7.026 -0.453 1.00 11.53 H new ATOM 0 HA PHE A 12 8.347 5.302 -1.502 1.00 61.24 H new ATOM 0 HB2 PHE A 12 6.809 7.710 -2.509 1.00 75.25 H new ATOM 0 HB3 PHE A 12 8.279 7.183 -3.304 1.00 75.25 H new ATOM 0 HD1 PHE A 12 5.174 5.559 -1.956 1.00 32.01 H new ATOM 0 HD2 PHE A 12 7.960 5.857 -5.164 1.00 41.11 H new ATOM 0 HE1 PHE A 12 3.893 3.889 -3.222 1.00 51.24 H new ATOM 0 HE2 PHE A 12 6.680 4.189 -6.435 1.00 11.05 H new ATOM 0 HZ PHE A 12 4.640 3.204 -5.467 1.00 13.23 H new ATOM 219 N GLY A 13 8.811 8.145 -0.007 1.00 45.44 N ATOM 220 CA GLY A 13 9.829 9.038 0.516 1.00 65.34 C ATOM 221 C GLY A 13 10.483 8.498 1.773 1.00 51.54 C ATOM 222 O GLY A 13 11.556 8.954 2.167 1.00 25.43 O ATOM 0 H GLY A 13 7.870 8.313 0.348 1.00 45.44 H new ATOM 0 HA2 GLY A 13 10.592 9.201 -0.246 1.00 65.34 H new ATOM 0 HA3 GLY A 13 9.381 10.008 0.731 1.00 65.34 H new ATOM 226 N VAL A 14 9.833 7.526 2.405 1.00 43.20 N ATOM 227 CA VAL A 14 10.357 6.925 3.625 1.00 24.43 C ATOM 228 C VAL A 14 10.885 5.519 3.362 1.00 22.22 C ATOM 229 O VAL A 14 11.785 5.042 4.055 1.00 32.42 O ATOM 230 CB VAL A 14 9.282 6.860 4.726 1.00 73.42 C ATOM 231 CG1 VAL A 14 9.842 6.211 5.982 1.00 33.24 C ATOM 232 CG2 VAL A 14 8.745 8.250 5.028 1.00 55.41 C ATOM 0 H VAL A 14 8.943 7.138 2.092 1.00 43.20 H new ATOM 0 HA VAL A 14 11.175 7.560 3.964 1.00 24.43 H new ATOM 0 HB VAL A 14 8.456 6.246 4.367 1.00 73.42 H new ATOM 0 HG11 VAL A 14 9.068 6.174 6.749 1.00 33.24 H new ATOM 0 HG12 VAL A 14 10.173 5.198 5.752 1.00 33.24 H new ATOM 0 HG13 VAL A 14 10.687 6.795 6.347 1.00 33.24 H new ATOM 0 HG21 VAL A 14 7.986 8.185 5.808 1.00 55.41 H new ATOM 0 HG22 VAL A 14 9.560 8.889 5.367 1.00 55.41 H new ATOM 0 HG23 VAL A 14 8.303 8.673 4.126 1.00 55.41 H new ATOM 242 N LEU A 15 10.321 4.860 2.356 1.00 32.34 N ATOM 243 CA LEU A 15 10.735 3.507 2.000 1.00 33.00 C ATOM 244 C LEU A 15 11.475 3.498 0.667 1.00 64.34 C ATOM 245 O LEU A 15 12.288 2.613 0.402 1.00 20.34 O ATOM 246 CB LEU A 15 9.518 2.583 1.927 1.00 20.30 C ATOM 247 CG LEU A 15 9.763 1.120 2.298 1.00 63.33 C ATOM 248 CD1 LEU A 15 8.756 0.657 3.339 1.00 62.31 C ATOM 249 CD2 LEU A 15 9.697 0.237 1.060 1.00 40.54 C ATOM 0 H LEU A 15 9.576 5.240 1.772 1.00 32.34 H new ATOM 0 HA LEU A 15 11.412 3.145 2.773 1.00 33.00 H new ATOM 0 HB2 LEU A 15 8.746 2.980 2.586 1.00 20.30 H new ATOM 0 HB3 LEU A 15 9.120 2.618 0.913 1.00 20.30 H new ATOM 0 HG LEU A 15 10.762 1.037 2.726 1.00 63.33 H new ATOM 0 HD11 LEU A 15 8.946 -0.386 3.590 1.00 62.31 H new ATOM 0 HD12 LEU A 15 8.852 1.270 4.236 1.00 62.31 H new ATOM 0 HD13 LEU A 15 7.747 0.756 2.938 1.00 62.31 H new ATOM 0 HD21 LEU A 15 9.874 -0.801 1.343 1.00 40.54 H new ATOM 0 HD22 LEU A 15 8.712 0.325 0.602 1.00 40.54 H new ATOM 0 HD23 LEU A 15 10.458 0.553 0.347 1.00 40.54 H new ATOM 261 N GLY A 16 11.190 4.491 -0.170 1.00 71.33 N ATOM 262 CA GLY A 16 11.839 4.579 -1.465 1.00 52.23 C ATOM 263 C GLY A 16 13.063 5.473 -1.441 1.00 13.34 C ATOM 264 O GLY A 16 13.878 5.446 -2.362 1.00 10.20 O ATOM 0 H GLY A 16 10.521 5.236 0.026 1.00 71.33 H new ATOM 0 HA2 GLY A 16 12.129 3.580 -1.791 1.00 52.23 H new ATOM 0 HA3 GLY A 16 11.129 4.960 -2.199 1.00 52.23 H new ATOM 268 N ALA A 17 13.191 6.269 -0.384 1.00 51.10 N ATOM 269 CA ALA A 17 14.324 7.175 -0.243 1.00 41.11 C ATOM 270 C ALA A 17 15.572 6.427 0.213 1.00 32.35 C ATOM 271 O ALA A 17 16.678 6.705 -0.249 1.00 72.41 O ATOM 272 CB ALA A 17 13.989 8.292 0.734 1.00 33.34 C ATOM 0 H ALA A 17 12.524 6.305 0.387 1.00 51.10 H new ATOM 0 HA ALA A 17 14.531 7.612 -1.220 1.00 41.11 H new ATOM 0 HB1 ALA A 17 14.844 8.961 0.829 1.00 33.34 H new ATOM 0 HB2 ALA A 17 13.130 8.852 0.365 1.00 33.34 H new ATOM 0 HB3 ALA A 17 13.753 7.864 1.708 1.00 33.34 H new ATOM 278 N ALA A 18 15.386 5.477 1.124 1.00 23.22 N ATOM 279 CA ALA A 18 16.497 4.688 1.642 1.00 21.32 C ATOM 280 C ALA A 18 16.673 3.399 0.846 1.00 3.20 C ATOM 281 O ALA A 18 17.329 2.461 1.301 1.00 34.32 O ATOM 282 CB ALA A 18 16.280 4.375 3.115 1.00 24.23 C ATOM 0 H ALA A 18 14.477 5.235 1.518 1.00 23.22 H new ATOM 0 HA ALA A 18 17.408 5.276 1.537 1.00 21.32 H new ATOM 0 HB1 ALA A 18 17.117 3.785 3.489 1.00 24.23 H new ATOM 0 HB2 ALA A 18 16.211 5.306 3.678 1.00 24.23 H new ATOM 0 HB3 ALA A 18 15.356 3.809 3.235 1.00 24.23 H new ATOM 288 N LEU A 19 16.085 3.359 -0.344 1.00 55.51 N ATOM 289 CA LEU A 19 16.176 2.185 -1.204 1.00 61.32 C ATOM 290 C LEU A 19 16.912 2.514 -2.499 1.00 24.21 C ATOM 291 O LEU A 19 17.376 1.618 -3.205 1.00 41.24 O ATOM 292 CB LEU A 19 14.778 1.650 -1.521 1.00 23.12 C ATOM 293 CG LEU A 19 14.697 0.174 -1.913 1.00 2.21 C ATOM 294 CD1 LEU A 19 13.610 -0.531 -1.117 1.00 53.41 C ATOM 295 CD2 LEU A 19 14.444 0.032 -3.407 1.00 3.52 C ATOM 0 H LEU A 19 15.540 4.127 -0.736 1.00 55.51 H new ATOM 0 HA LEU A 19 16.740 1.419 -0.672 1.00 61.32 H new ATOM 0 HB2 LEU A 19 14.144 1.809 -0.649 1.00 23.12 H new ATOM 0 HB3 LEU A 19 14.359 2.244 -2.333 1.00 23.12 H new ATOM 0 HG LEU A 19 15.652 -0.297 -1.680 1.00 2.21 H new ATOM 0 HD11 LEU A 19 13.567 -1.580 -1.410 1.00 53.41 H new ATOM 0 HD12 LEU A 19 13.834 -0.460 -0.053 1.00 53.41 H new ATOM 0 HD13 LEU A 19 12.648 -0.059 -1.317 1.00 53.41 H new ATOM 0 HD21 LEU A 19 14.389 -1.025 -3.668 1.00 3.52 H new ATOM 0 HD22 LEU A 19 13.503 0.518 -3.665 1.00 3.52 H new ATOM 0 HD23 LEU A 19 15.258 0.501 -3.960 1.00 3.52 H new ATOM 307 N ILE A 20 17.018 3.803 -2.802 1.00 55.13 N ATOM 308 CA ILE A 20 17.701 4.250 -4.010 1.00 35.10 C ATOM 309 C ILE A 20 19.004 4.966 -3.672 1.00 15.14 C ATOM 310 O ILE A 20 19.149 6.163 -3.918 1.00 35.31 O ATOM 311 CB ILE A 20 16.812 5.192 -4.844 1.00 33.43 C ATOM 312 CG1 ILE A 20 15.430 4.569 -5.056 1.00 0.42 C ATOM 313 CG2 ILE A 20 17.472 5.498 -6.180 1.00 34.40 C ATOM 314 CD1 ILE A 20 14.496 5.435 -5.872 1.00 44.24 C ATOM 0 H ILE A 20 16.640 4.556 -2.228 1.00 55.13 H new ATOM 0 HA ILE A 20 17.921 3.358 -4.596 1.00 35.10 H new ATOM 0 HB ILE A 20 16.688 6.128 -4.300 1.00 33.43 H new ATOM 0 HG12 ILE A 20 15.547 3.606 -5.553 1.00 0.42 H new ATOM 0 HG13 ILE A 20 14.976 4.373 -4.085 1.00 0.42 H new ATOM 0 HG21 ILE A 20 16.832 6.165 -6.758 1.00 34.40 H new ATOM 0 HG22 ILE A 20 18.435 5.978 -6.008 1.00 34.40 H new ATOM 0 HG23 ILE A 20 17.622 4.570 -6.732 1.00 34.40 H new ATOM 0 HD11 ILE A 20 13.536 4.931 -5.982 1.00 44.24 H new ATOM 0 HD12 ILE A 20 14.349 6.389 -5.366 1.00 44.24 H new ATOM 0 HD13 ILE A 20 14.929 5.610 -6.857 1.00 44.24 H new ATOM 326 N GLY A 21 19.951 4.224 -3.106 1.00 41.03 N ATOM 327 CA GLY A 21 21.231 4.805 -2.745 1.00 20.42 C ATOM 328 C GLY A 21 22.102 3.844 -1.959 1.00 50.41 C ATOM 329 O GLY A 21 23.329 3.914 -2.024 1.00 71.54 O ATOM 0 H GLY A 21 19.855 3.232 -2.891 1.00 41.03 H new ATOM 0 HA2 GLY A 21 21.756 5.110 -3.650 1.00 20.42 H new ATOM 0 HA3 GLY A 21 21.064 5.706 -2.154 1.00 20.42 H new ATOM 333 N ALA A 22 21.466 2.947 -1.213 1.00 25.12 N ATOM 334 CA ALA A 22 22.191 1.969 -0.411 1.00 65.35 C ATOM 335 C ALA A 22 21.686 0.555 -0.681 1.00 0.51 C ATOM 336 O ALA A 22 21.913 -0.357 0.115 1.00 53.25 O ATOM 337 CB ALA A 22 22.068 2.303 1.068 1.00 71.52 C ATOM 0 H ALA A 22 20.451 2.877 -1.147 1.00 25.12 H new ATOM 0 HA ALA A 22 23.243 2.011 -0.695 1.00 65.35 H new ATOM 0 HB1 ALA A 22 22.614 1.564 1.654 1.00 71.52 H new ATOM 0 HB2 ALA A 22 22.484 3.293 1.253 1.00 71.52 H new ATOM 0 HB3 ALA A 22 21.017 2.291 1.358 1.00 71.52 H new ATOM 343 N ILE A 23 21.000 0.382 -1.806 1.00 23.34 N ATOM 344 CA ILE A 23 20.463 -0.921 -2.179 1.00 5.01 C ATOM 345 C ILE A 23 20.787 -1.253 -3.632 1.00 12.03 C ATOM 346 O ILE A 23 21.519 -2.201 -3.914 1.00 73.13 O ATOM 347 CB ILE A 23 18.938 -0.980 -1.978 1.00 53.30 C ATOM 348 CG1 ILE A 23 18.560 -0.415 -0.607 1.00 53.43 C ATOM 349 CG2 ILE A 23 18.439 -2.410 -2.123 1.00 51.44 C ATOM 350 CD1 ILE A 23 19.130 -1.205 0.550 1.00 55.30 C ATOM 0 H ILE A 23 20.803 1.127 -2.474 1.00 23.34 H new ATOM 0 HA ILE A 23 20.935 -1.656 -1.527 1.00 5.01 H new ATOM 0 HB ILE A 23 18.462 -0.370 -2.746 1.00 53.30 H new ATOM 0 HG12 ILE A 23 18.908 0.616 -0.539 1.00 53.43 H new ATOM 0 HG13 ILE A 23 17.474 -0.391 -0.520 1.00 53.43 H new ATOM 0 HG21 ILE A 23 17.359 -2.435 -1.978 1.00 51.44 H new ATOM 0 HG22 ILE A 23 18.680 -2.780 -3.119 1.00 51.44 H new ATOM 0 HG23 ILE A 23 18.920 -3.041 -1.375 1.00 51.44 H new ATOM 0 HD11 ILE A 23 18.822 -0.747 1.490 1.00 55.30 H new ATOM 0 HD12 ILE A 23 18.762 -2.230 0.507 1.00 55.30 H new ATOM 0 HD13 ILE A 23 20.218 -1.208 0.488 1.00 55.30 H new ATOM 362 N ALA A 24 20.237 -0.464 -4.550 1.00 25.34 N ATOM 363 CA ALA A 24 20.470 -0.672 -5.973 1.00 44.14 C ATOM 364 C ALA A 24 20.713 0.653 -6.689 1.00 20.22 C ATOM 365 O ALA A 24 19.904 1.105 -7.499 1.00 44.35 O ATOM 366 CB ALA A 24 19.293 -1.404 -6.600 1.00 31.24 C ATOM 0 H ALA A 24 19.627 0.324 -4.333 1.00 25.34 H new ATOM 0 HA ALA A 24 21.365 -1.285 -6.083 1.00 44.14 H new ATOM 0 HB1 ALA A 24 19.481 -1.552 -7.663 1.00 31.24 H new ATOM 0 HB2 ALA A 24 19.167 -2.372 -6.115 1.00 31.24 H new ATOM 0 HB3 ALA A 24 18.386 -0.813 -6.471 1.00 31.24 H new ATOM 372 N PRO A 25 21.852 1.291 -6.383 1.00 43.32 N ATOM 373 CA PRO A 25 22.227 2.574 -6.986 1.00 63.33 C ATOM 374 C PRO A 25 22.585 2.438 -8.462 1.00 73.44 C ATOM 375 O PRO A 25 23.724 2.126 -8.810 1.00 71.21 O ATOM 376 CB PRO A 25 23.454 3.001 -6.176 1.00 52.44 C ATOM 377 CG PRO A 25 24.030 1.728 -5.661 1.00 1.03 C ATOM 378 CD PRO A 25 22.862 0.810 -5.426 1.00 4.33 C ATOM 0 HA PRO A 25 21.408 3.293 -6.957 1.00 63.33 H new ATOM 0 HB2 PRO A 25 24.171 3.537 -6.797 1.00 52.44 H new ATOM 0 HB3 PRO A 25 23.177 3.669 -5.360 1.00 52.44 H new ATOM 0 HG2 PRO A 25 24.727 1.296 -6.379 1.00 1.03 H new ATOM 0 HG3 PRO A 25 24.586 1.896 -4.739 1.00 1.03 H new ATOM 0 HD2 PRO A 25 23.126 -0.231 -5.610 1.00 4.33 H new ATOM 0 HD3 PRO A 25 22.503 0.871 -4.399 1.00 4.33 H new ATOM 386 N LYS A 26 21.605 2.674 -9.328 1.00 35.31 N ATOM 387 CA LYS A 26 21.815 2.579 -10.768 1.00 2.44 C ATOM 388 C LYS A 26 22.195 3.936 -11.352 1.00 13.41 C ATOM 389 O LYS A 26 21.686 4.338 -12.399 1.00 32.52 O ATOM 390 CB LYS A 26 20.554 2.051 -11.455 1.00 0.02 C ATOM 391 CG LYS A 26 20.056 0.735 -10.883 1.00 61.34 C ATOM 392 CD LYS A 26 18.737 0.909 -10.149 1.00 62.13 C ATOM 393 CE LYS A 26 17.599 1.211 -11.112 1.00 61.10 C ATOM 394 NZ LYS A 26 17.121 -0.016 -11.808 1.00 43.43 N ATOM 0 H LYS A 26 20.656 2.933 -9.057 1.00 35.31 H new ATOM 0 HA LYS A 26 22.635 1.884 -10.945 1.00 2.44 H new ATOM 0 HB2 LYS A 26 19.764 2.797 -11.369 1.00 0.02 H new ATOM 0 HB3 LYS A 26 20.756 1.922 -12.518 1.00 0.02 H new ATOM 0 HG2 LYS A 26 19.932 0.011 -11.688 1.00 61.34 H new ATOM 0 HG3 LYS A 26 20.802 0.328 -10.200 1.00 61.34 H new ATOM 0 HD2 LYS A 26 18.509 0.003 -9.588 1.00 62.13 H new ATOM 0 HD3 LYS A 26 18.827 1.718 -9.425 1.00 62.13 H new ATOM 0 HE2 LYS A 26 16.772 1.664 -10.566 1.00 61.10 H new ATOM 0 HE3 LYS A 26 17.932 1.941 -11.850 1.00 61.10 H new ATOM 0 HZ1 LYS A 26 16.346 0.232 -12.455 1.00 43.43 H new ATOM 0 HZ2 LYS A 26 17.904 -0.435 -12.350 1.00 43.43 H new ATOM 0 HZ3 LYS A 26 16.780 -0.703 -11.106 1.00 43.43 H new ATOM 408 N LYS A 27 23.093 4.639 -10.670 1.00 33.13 N ATOM 409 CA LYS A 27 23.543 5.950 -11.122 1.00 23.12 C ATOM 410 C LYS A 27 24.823 5.832 -11.944 1.00 33.31 C ATOM 411 O LYS A 27 25.101 6.671 -12.801 1.00 20.21 O ATOM 412 CB LYS A 27 23.778 6.873 -9.924 1.00 31.54 C ATOM 413 CG LYS A 27 24.915 6.423 -9.023 1.00 65.12 C ATOM 414 CD LYS A 27 24.427 6.121 -7.616 1.00 62.24 C ATOM 415 CE LYS A 27 23.939 7.378 -6.914 1.00 13.31 C ATOM 416 NZ LYS A 27 22.672 7.140 -6.167 1.00 45.12 N ATOM 0 H LYS A 27 23.524 4.322 -9.801 1.00 33.13 H new ATOM 0 HA LYS A 27 22.763 6.376 -11.754 1.00 23.12 H new ATOM 0 HB2 LYS A 27 23.990 7.879 -10.287 1.00 31.54 H new ATOM 0 HB3 LYS A 27 22.862 6.932 -9.337 1.00 31.54 H new ATOM 0 HG2 LYS A 27 25.384 5.534 -9.445 1.00 65.12 H new ATOM 0 HG3 LYS A 27 25.679 7.199 -8.985 1.00 65.12 H new ATOM 0 HD2 LYS A 27 23.619 5.390 -7.659 1.00 62.24 H new ATOM 0 HD3 LYS A 27 25.234 5.671 -7.039 1.00 62.24 H new ATOM 0 HE2 LYS A 27 24.706 7.730 -6.225 1.00 13.31 H new ATOM 0 HE3 LYS A 27 23.784 8.168 -7.649 1.00 13.31 H new ATOM 0 HZ1 LYS A 27 22.372 8.021 -5.702 1.00 45.12 H new ATOM 0 HZ2 LYS A 27 21.932 6.828 -6.828 1.00 45.12 H new ATOM 0 HZ3 LYS A 27 22.826 6.404 -5.448 1.00 45.12 H new TER 430 LYS A 27