USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=4 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+ 164:sc= -0.0294 (180deg=-0.267) USER MOD Single : A 2 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0393) 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 -5.935 2.621 0.924 1.00 34.11 N ATOM 2 CA LYS A 1 -6.081 1.595 -0.101 1.00 71.44 C ATOM 3 C LYS A 1 -5.669 2.130 -1.469 1.00 71.21 C ATOM 4 O LYS A 1 -5.948 3.280 -1.807 1.00 55.22 O ATOM 5 CB LYS A 1 -7.527 1.096 -0.151 1.00 51.24 C ATOM 6 CG LYS A 1 -7.651 -0.416 -0.092 1.00 75.43 C ATOM 7 CD LYS A 1 -8.061 -0.995 -1.436 1.00 62.32 C ATOM 8 CE LYS A 1 -8.352 -2.485 -1.336 1.00 44.12 C ATOM 9 NZ LYS A 1 -9.555 -2.760 -0.504 1.00 74.40 N ATOM 0 H1 LYS A 1 -6.221 2.234 1.846 1.00 34.11 H new ATOM 0 H2 LYS A 1 -4.942 2.927 0.970 1.00 34.11 H new ATOM 0 H3 LYS A 1 -6.538 3.435 0.688 1.00 34.11 H new ATOM 0 HA LYS A 1 -5.425 0.763 0.157 1.00 71.44 H new ATOM 0 HB2 LYS A 1 -8.081 1.530 0.681 1.00 51.24 H new ATOM 0 HB3 LYS A 1 -7.995 1.455 -1.068 1.00 51.24 H new ATOM 0 HG2 LYS A 1 -6.699 -0.848 0.216 1.00 75.43 H new ATOM 0 HG3 LYS A 1 -8.386 -0.692 0.664 1.00 75.43 H new ATOM 0 HD2 LYS A 1 -8.945 -0.474 -1.803 1.00 62.32 H new ATOM 0 HD3 LYS A 1 -7.267 -0.826 -2.163 1.00 62.32 H new ATOM 0 HE2 LYS A 1 -8.500 -2.894 -2.335 1.00 44.12 H new ATOM 0 HE3 LYS A 1 -7.490 -2.996 -0.907 1.00 44.12 H new ATOM 0 HZ1 LYS A 1 -9.880 -3.733 -0.675 1.00 74.40 H new ATOM 0 HZ2 LYS A 1 -9.315 -2.647 0.502 1.00 74.40 H new ATOM 0 HZ3 LYS A 1 -10.312 -2.093 -0.757 1.00 74.40 H new ATOM 23 N LYS A 2 -5.004 1.288 -2.253 1.00 74.31 N ATOM 24 CA LYS A 2 -4.556 1.674 -3.586 1.00 10.24 C ATOM 25 C LYS A 2 -3.571 2.837 -3.512 1.00 71.43 C ATOM 26 O LYS A 2 -3.220 3.298 -2.426 1.00 3.42 O ATOM 27 CB LYS A 2 -5.753 2.061 -4.457 1.00 34.51 C ATOM 28 CG LYS A 2 -6.861 1.021 -4.464 1.00 11.43 C ATOM 29 CD LYS A 2 -7.549 0.949 -5.816 1.00 74.04 C ATOM 30 CE LYS A 2 -8.701 1.939 -5.910 1.00 24.33 C ATOM 31 NZ LYS A 2 -8.231 3.302 -6.283 1.00 74.34 N ATOM 0 H LYS A 2 -4.763 0.333 -1.988 1.00 74.31 H new ATOM 0 HA LYS A 2 -4.050 0.819 -4.034 1.00 10.24 H new ATOM 0 HB2 LYS A 2 -6.158 3.009 -4.103 1.00 34.51 H new ATOM 0 HB3 LYS A 2 -5.411 2.222 -5.479 1.00 34.51 H new ATOM 0 HG2 LYS A 2 -6.446 0.045 -4.213 1.00 11.43 H new ATOM 0 HG3 LYS A 2 -7.594 1.263 -3.694 1.00 11.43 H new ATOM 0 HD2 LYS A 2 -6.826 1.155 -6.605 1.00 74.04 H new ATOM 0 HD3 LYS A 2 -7.922 -0.062 -5.982 1.00 74.04 H new ATOM 0 HE2 LYS A 2 -9.422 1.588 -6.649 1.00 24.33 H new ATOM 0 HE3 LYS A 2 -9.221 1.983 -4.953 1.00 24.33 H new ATOM 0 HZ1 LYS A 2 -9.052 3.918 -6.453 1.00 74.34 H new ATOM 0 HZ2 LYS A 2 -7.657 3.695 -5.510 1.00 74.34 H new ATOM 0 HZ3 LYS A 2 -7.655 3.246 -7.147 1.00 74.34 H new ATOM 45 N LEU A 3 -3.130 3.306 -4.674 1.00 41.10 N ATOM 46 CA LEU A 3 -2.186 4.417 -4.742 1.00 32.53 C ATOM 47 C LEU A 3 -2.880 5.740 -4.437 1.00 10.21 C ATOM 48 O LEU A 3 -3.936 6.042 -4.993 1.00 30.50 O ATOM 49 CB LEU A 3 -1.536 4.475 -6.125 1.00 3.20 C ATOM 50 CG LEU A 3 -0.845 3.195 -6.597 1.00 10.22 C ATOM 51 CD1 LEU A 3 -0.549 3.267 -8.087 1.00 25.23 C ATOM 52 CD2 LEU A 3 0.434 2.957 -5.807 1.00 50.34 C ATOM 0 H LEU A 3 -3.411 2.935 -5.582 1.00 41.10 H new ATOM 0 HA LEU A 3 -1.413 4.252 -3.991 1.00 32.53 H new ATOM 0 HB2 LEU A 3 -2.302 4.740 -6.854 1.00 3.20 H new ATOM 0 HB3 LEU A 3 -0.803 5.281 -6.126 1.00 3.20 H new ATOM 0 HG LEU A 3 -1.518 2.355 -6.422 1.00 10.22 H new ATOM 0 HD11 LEU A 3 -0.057 2.348 -8.405 1.00 25.23 H new ATOM 0 HD12 LEU A 3 -1.482 3.389 -8.638 1.00 25.23 H new ATOM 0 HD13 LEU A 3 0.104 4.116 -8.288 1.00 25.23 H new ATOM 0 HD21 LEU A 3 0.912 2.042 -6.156 1.00 50.34 H new ATOM 0 HD22 LEU A 3 1.112 3.798 -5.950 1.00 50.34 H new ATOM 0 HD23 LEU A 3 0.195 2.860 -4.748 1.00 50.34 H new ATOM 64 N SER A 4 -2.278 6.528 -3.551 1.00 70.14 N ATOM 65 CA SER A 4 -2.839 7.819 -3.171 1.00 42.24 C ATOM 66 C SER A 4 -1.747 8.759 -2.668 1.00 31.52 C ATOM 67 O SER A 4 -0.557 8.468 -2.792 1.00 70.41 O ATOM 68 CB SER A 4 -3.908 7.637 -2.093 1.00 32.04 C ATOM 69 OG SER A 4 -5.044 8.441 -2.359 1.00 42.52 O ATOM 0 H SER A 4 -1.402 6.295 -3.083 1.00 70.14 H new ATOM 0 HA SER A 4 -3.297 8.263 -4.055 1.00 42.24 H new ATOM 0 HB2 SER A 4 -4.204 6.589 -2.044 1.00 32.04 H new ATOM 0 HB3 SER A 4 -3.494 7.898 -1.119 1.00 32.04 H new ATOM 0 HG SER A 4 -5.713 8.305 -1.656 1.00 42.52 H new ATOM 75 N ILE A 5 -2.161 9.886 -2.099 1.00 73.32 N ATOM 76 CA ILE A 5 -1.220 10.868 -1.576 1.00 23.42 C ATOM 77 C ILE A 5 -0.931 10.620 -0.099 1.00 74.10 C ATOM 78 O ILE A 5 -0.395 11.485 0.593 1.00 4.21 O ATOM 79 CB ILE A 5 -1.749 12.303 -1.750 1.00 44.52 C ATOM 80 CG1 ILE A 5 -3.085 12.470 -1.024 1.00 72.32 C ATOM 81 CG2 ILE A 5 -1.897 12.638 -3.227 1.00 24.30 C ATOM 82 CD1 ILE A 5 -3.211 13.783 -0.283 1.00 73.54 C ATOM 0 H ILE A 5 -3.142 10.142 -1.989 1.00 73.32 H new ATOM 0 HA ILE A 5 -0.299 10.758 -2.148 1.00 23.42 H new ATOM 0 HB ILE A 5 -1.030 12.994 -1.311 1.00 44.52 H new ATOM 0 HG12 ILE A 5 -3.895 12.392 -1.749 1.00 72.32 H new ATOM 0 HG13 ILE A 5 -3.210 11.650 -0.317 1.00 72.32 H new ATOM 0 HG21 ILE A 5 -2.272 13.656 -3.333 1.00 24.30 H new ATOM 0 HG22 ILE A 5 -0.927 12.555 -3.718 1.00 24.30 H new ATOM 0 HG23 ILE A 5 -2.598 11.943 -3.689 1.00 24.30 H new ATOM 0 HD11 ILE A 5 -4.183 13.832 0.208 1.00 73.54 H new ATOM 0 HD12 ILE A 5 -2.422 13.855 0.466 1.00 73.54 H new ATOM 0 HD13 ILE A 5 -3.118 14.609 -0.988 1.00 73.54 H new ATOM 94 N TYR A 6 -1.290 9.433 0.377 1.00 62.41 N ATOM 95 CA TYR A 6 -1.070 9.070 1.772 1.00 13.41 C ATOM 96 C TYR A 6 -0.101 7.898 1.884 1.00 24.14 C ATOM 97 O TYR A 6 0.526 7.694 2.924 1.00 55.41 O ATOM 98 CB TYR A 6 -2.398 8.715 2.444 1.00 62.05 C ATOM 99 CG TYR A 6 -2.334 8.725 3.954 1.00 13.41 C ATOM 100 CD1 TYR A 6 -2.009 9.885 4.647 1.00 23.02 C ATOM 101 CD2 TYR A 6 -2.599 7.576 4.688 1.00 23.04 C ATOM 102 CE1 TYR A 6 -1.949 9.899 6.027 1.00 4.23 C ATOM 103 CE2 TYR A 6 -2.542 7.581 6.069 1.00 55.34 C ATOM 104 CZ TYR A 6 -2.217 8.745 6.733 1.00 2.14 C ATOM 105 OH TYR A 6 -2.158 8.754 8.108 1.00 14.23 O ATOM 0 H TYR A 6 -1.735 8.706 -0.183 1.00 62.41 H new ATOM 0 HA TYR A 6 -0.632 9.929 2.280 1.00 13.41 H new ATOM 0 HB2 TYR A 6 -3.161 9.421 2.116 1.00 62.05 H new ATOM 0 HB3 TYR A 6 -2.713 7.727 2.109 1.00 62.05 H new ATOM 0 HD1 TYR A 6 -1.800 10.791 4.097 1.00 23.02 H new ATOM 0 HD2 TYR A 6 -2.854 6.663 4.171 1.00 23.04 H new ATOM 0 HE1 TYR A 6 -1.694 10.809 6.550 1.00 4.23 H new ATOM 0 HE2 TYR A 6 -2.751 6.679 6.625 1.00 55.34 H new ATOM 0 HH TYR A 6 -2.375 7.862 8.451 1.00 14.23 H new ATOM 115 N GLU A 7 0.017 7.131 0.805 1.00 24.43 N ATOM 116 CA GLU A 7 0.910 5.978 0.782 1.00 4.14 C ATOM 117 C GLU A 7 2.051 6.193 -0.209 1.00 11.15 C ATOM 118 O GLU A 7 3.171 5.729 0.007 1.00 35.03 O ATOM 119 CB GLU A 7 0.135 4.711 0.417 1.00 74.13 C ATOM 120 CG GLU A 7 -0.695 4.153 1.561 1.00 2.52 C ATOM 121 CD GLU A 7 0.159 3.641 2.705 1.00 10.40 C ATOM 122 OE1 GLU A 7 1.150 2.932 2.433 1.00 30.51 O ATOM 123 OE2 GLU A 7 -0.163 3.950 3.871 1.00 35.12 O ATOM 0 H GLU A 7 -0.494 7.287 -0.064 1.00 24.43 H new ATOM 0 HA GLU A 7 1.335 5.860 1.779 1.00 4.14 H new ATOM 0 HB2 GLU A 7 -0.522 4.927 -0.425 1.00 74.13 H new ATOM 0 HB3 GLU A 7 0.839 3.948 0.084 1.00 74.13 H new ATOM 0 HG2 GLU A 7 -1.365 4.929 1.931 1.00 2.52 H new ATOM 0 HG3 GLU A 7 -1.321 3.342 1.189 1.00 2.52 H new ATOM 130 N ARG A 8 1.757 6.899 -1.295 1.00 42.43 N ATOM 131 CA ARG A 8 2.757 7.175 -2.321 1.00 35.34 C ATOM 132 C ARG A 8 3.722 8.263 -1.860 1.00 62.23 C ATOM 133 O ARG A 8 4.842 8.366 -2.360 1.00 64.44 O ATOM 134 CB ARG A 8 2.077 7.599 -3.624 1.00 63.21 C ATOM 135 CG ARG A 8 3.026 7.673 -4.809 1.00 61.32 C ATOM 136 CD ARG A 8 2.748 6.567 -5.815 1.00 62.41 C ATOM 137 NE ARG A 8 3.398 6.818 -7.099 1.00 1.14 N ATOM 138 CZ ARG A 8 3.425 5.939 -8.094 1.00 33.53 C ATOM 139 NH1 ARG A 8 2.841 4.757 -7.954 1.00 34.51 N ATOM 140 NH2 ARG A 8 4.036 6.241 -9.232 1.00 22.12 N ATOM 0 H ARG A 8 0.835 7.291 -1.488 1.00 42.43 H new ATOM 0 HA ARG A 8 3.324 6.261 -2.496 1.00 35.34 H new ATOM 0 HB2 ARG A 8 1.277 6.894 -3.853 1.00 63.21 H new ATOM 0 HB3 ARG A 8 1.611 8.574 -3.481 1.00 63.21 H new ATOM 0 HG2 ARG A 8 2.927 8.643 -5.296 1.00 61.32 H new ATOM 0 HG3 ARG A 8 4.055 7.597 -4.458 1.00 61.32 H new ATOM 0 HD2 ARG A 8 3.096 5.615 -5.413 1.00 62.41 H new ATOM 0 HD3 ARG A 8 1.672 6.476 -5.965 1.00 62.41 H new ATOM 0 HE ARG A 8 3.857 7.718 -7.239 1.00 1.14 H new ATOM 0 HH11 ARG A 8 2.370 4.521 -7.081 1.00 34.51 H new ATOM 0 HH12 ARG A 8 2.863 4.083 -8.720 1.00 34.51 H new ATOM 0 HH21 ARG A 8 4.486 7.150 -9.344 1.00 22.12 H new ATOM 0 HH22 ARG A 8 4.056 5.565 -9.995 1.00 22.12 H new ATOM 154 N VAL A 9 3.280 9.074 -0.904 1.00 71.33 N ATOM 155 CA VAL A 9 4.104 10.154 -0.376 1.00 25.21 C ATOM 156 C VAL A 9 4.963 9.671 0.787 1.00 23.24 C ATOM 157 O VAL A 9 5.930 10.328 1.173 1.00 34.34 O ATOM 158 CB VAL A 9 3.242 11.340 0.095 1.00 72.31 C ATOM 159 CG1 VAL A 9 4.120 12.457 0.637 1.00 30.02 C ATOM 160 CG2 VAL A 9 2.364 11.844 -1.041 1.00 23.20 C ATOM 0 H VAL A 9 2.355 9.003 -0.479 1.00 71.33 H new ATOM 0 HA VAL A 9 4.750 10.485 -1.189 1.00 25.21 H new ATOM 0 HB VAL A 9 2.593 10.998 0.901 1.00 72.31 H new ATOM 0 HG11 VAL A 9 3.493 13.286 0.965 1.00 30.02 H new ATOM 0 HG12 VAL A 9 4.701 12.086 1.481 1.00 30.02 H new ATOM 0 HG13 VAL A 9 4.796 12.801 -0.146 1.00 30.02 H new ATOM 0 HG21 VAL A 9 1.761 12.682 -0.691 1.00 23.20 H new ATOM 0 HG22 VAL A 9 2.993 12.170 -1.870 1.00 23.20 H new ATOM 0 HG23 VAL A 9 1.708 11.041 -1.378 1.00 23.20 H new ATOM 170 N ALA A 10 4.604 8.518 1.342 1.00 22.31 N ATOM 171 CA ALA A 10 5.343 7.945 2.460 1.00 24.21 C ATOM 172 C ALA A 10 6.181 6.752 2.011 1.00 53.10 C ATOM 173 O ALA A 10 7.171 6.399 2.653 1.00 62.05 O ATOM 174 CB ALA A 10 4.387 7.533 3.569 1.00 20.15 C ATOM 0 H ALA A 10 3.806 7.962 1.035 1.00 22.31 H new ATOM 0 HA ALA A 10 6.021 8.708 2.844 1.00 24.21 H new ATOM 0 HB1 ALA A 10 4.953 7.107 4.397 1.00 20.15 H new ATOM 0 HB2 ALA A 10 3.836 8.406 3.917 1.00 20.15 H new ATOM 0 HB3 ALA A 10 3.686 6.790 3.188 1.00 20.15 H new ATOM 180 N LEU A 11 5.777 6.134 0.906 1.00 1.44 N ATOM 181 CA LEU A 11 6.490 4.980 0.371 1.00 24.23 C ATOM 182 C LEU A 11 7.626 5.419 -0.547 1.00 43.00 C ATOM 183 O LEU A 11 8.585 4.678 -0.764 1.00 4.05 O ATOM 184 CB LEU A 11 5.527 4.068 -0.391 1.00 13.44 C ATOM 185 CG LEU A 11 4.573 3.234 0.466 1.00 40.44 C ATOM 186 CD1 LEU A 11 3.562 2.512 -0.411 1.00 52.00 C ATOM 187 CD2 LEU A 11 5.351 2.241 1.316 1.00 34.41 C ATOM 0 H LEU A 11 4.960 6.413 0.364 1.00 1.44 H new ATOM 0 HA LEU A 11 6.917 4.428 1.209 1.00 24.23 H new ATOM 0 HB2 LEU A 11 4.933 4.684 -1.066 1.00 13.44 H new ATOM 0 HB3 LEU A 11 6.114 3.390 -1.011 1.00 13.44 H new ATOM 0 HG LEU A 11 4.031 3.905 1.132 1.00 40.44 H new ATOM 0 HD11 LEU A 11 2.892 1.924 0.215 1.00 52.00 H new ATOM 0 HD12 LEU A 11 2.983 3.243 -0.976 1.00 52.00 H new ATOM 0 HD13 LEU A 11 4.086 1.852 -1.102 1.00 52.00 H new ATOM 0 HD21 LEU A 11 4.657 1.656 1.919 1.00 34.41 H new ATOM 0 HD22 LEU A 11 5.919 1.574 0.668 1.00 34.41 H new ATOM 0 HD23 LEU A 11 6.035 2.780 1.971 1.00 34.41 H new ATOM 199 N PHE A 12 7.512 6.630 -1.083 1.00 24.30 N ATOM 200 CA PHE A 12 8.530 7.169 -1.977 1.00 65.32 C ATOM 201 C PHE A 12 9.548 8.002 -1.203 1.00 62.34 C ATOM 202 O PHE A 12 10.695 8.148 -1.624 1.00 0.23 O ATOM 203 CB PHE A 12 7.881 8.022 -3.069 1.00 32.42 C ATOM 204 CG PHE A 12 7.255 7.213 -4.169 1.00 22.42 C ATOM 205 CD1 PHE A 12 6.240 6.311 -3.892 1.00 65.42 C ATOM 206 CD2 PHE A 12 7.682 7.354 -5.479 1.00 62.24 C ATOM 207 CE1 PHE A 12 5.662 5.565 -4.902 1.00 63.22 C ATOM 208 CE2 PHE A 12 7.107 6.611 -6.493 1.00 45.14 C ATOM 209 CZ PHE A 12 6.097 5.715 -6.204 1.00 62.34 C ATOM 0 H PHE A 12 6.725 7.256 -0.914 1.00 24.30 H new ATOM 0 HA PHE A 12 9.050 6.331 -2.441 1.00 65.32 H new ATOM 0 HB2 PHE A 12 7.119 8.658 -2.618 1.00 32.42 H new ATOM 0 HB3 PHE A 12 8.634 8.683 -3.498 1.00 32.42 H new ATOM 0 HD1 PHE A 12 5.897 6.190 -2.875 1.00 65.42 H new ATOM 0 HD2 PHE A 12 8.473 8.052 -5.711 1.00 62.24 H new ATOM 0 HE1 PHE A 12 4.871 4.866 -4.673 1.00 63.22 H new ATOM 0 HE2 PHE A 12 7.448 6.731 -7.511 1.00 45.14 H new ATOM 0 HZ PHE A 12 5.648 5.132 -6.995 1.00 62.34 H new ATOM 219 N GLY A 13 9.118 8.546 -0.069 1.00 44.50 N ATOM 220 CA GLY A 13 10.003 9.359 0.746 1.00 61.34 C ATOM 221 C GLY A 13 10.807 8.532 1.729 1.00 3.02 C ATOM 222 O GLY A 13 11.760 9.025 2.332 1.00 5.25 O ATOM 0 H GLY A 13 8.173 8.439 0.300 1.00 44.50 H new ATOM 0 HA2 GLY A 13 10.684 9.911 0.098 1.00 61.34 H new ATOM 0 HA3 GLY A 13 9.414 10.096 1.292 1.00 61.34 H new ATOM 226 N VAL A 14 10.422 7.270 1.894 1.00 42.45 N ATOM 227 CA VAL A 14 11.114 6.373 2.812 1.00 52.35 C ATOM 228 C VAL A 14 11.851 5.274 2.055 1.00 51.11 C ATOM 229 O VAL A 14 12.772 4.651 2.584 1.00 4.33 O ATOM 230 CB VAL A 14 10.134 5.727 3.809 1.00 63.31 C ATOM 231 CG1 VAL A 14 10.880 4.829 4.784 1.00 22.22 C ATOM 232 CG2 VAL A 14 9.347 6.796 4.551 1.00 10.01 C ATOM 0 H VAL A 14 9.634 6.846 1.404 1.00 42.45 H new ATOM 0 HA VAL A 14 11.835 6.977 3.362 1.00 52.35 H new ATOM 0 HB VAL A 14 9.429 5.111 3.251 1.00 63.31 H new ATOM 0 HG11 VAL A 14 10.172 4.381 5.481 1.00 22.22 H new ATOM 0 HG12 VAL A 14 11.394 4.042 4.233 1.00 22.22 H new ATOM 0 HG13 VAL A 14 11.609 5.420 5.338 1.00 22.22 H new ATOM 0 HG21 VAL A 14 8.659 6.321 5.251 1.00 10.01 H new ATOM 0 HG22 VAL A 14 10.035 7.440 5.098 1.00 10.01 H new ATOM 0 HG23 VAL A 14 8.782 7.394 3.836 1.00 10.01 H new ATOM 242 N LEU A 15 11.440 5.041 0.813 1.00 21.54 N ATOM 243 CA LEU A 15 12.062 4.016 -0.018 1.00 70.13 C ATOM 244 C LEU A 15 12.861 4.647 -1.154 1.00 54.21 C ATOM 245 O LEU A 15 13.766 4.027 -1.709 1.00 63.24 O ATOM 246 CB LEU A 15 10.997 3.078 -0.589 1.00 15.14 C ATOM 247 CG LEU A 15 11.456 1.655 -0.907 1.00 31.34 C ATOM 248 CD1 LEU A 15 11.219 0.739 0.284 1.00 24.12 C ATOM 249 CD2 LEU A 15 10.738 1.126 -2.140 1.00 20.43 C ATOM 0 H LEU A 15 10.679 5.548 0.360 1.00 21.54 H new ATOM 0 HA LEU A 15 12.745 3.442 0.608 1.00 70.13 H new ATOM 0 HB2 LEU A 15 10.172 3.022 0.122 1.00 15.14 H new ATOM 0 HB3 LEU A 15 10.601 3.523 -1.502 1.00 15.14 H new ATOM 0 HG LEU A 15 12.526 1.677 -1.115 1.00 31.34 H new ATOM 0 HD11 LEU A 15 11.552 -0.270 0.039 1.00 24.12 H new ATOM 0 HD12 LEU A 15 11.779 1.107 1.143 1.00 24.12 H new ATOM 0 HD13 LEU A 15 10.156 0.722 0.524 1.00 24.12 H new ATOM 0 HD21 LEU A 15 11.077 0.112 -2.351 1.00 20.43 H new ATOM 0 HD22 LEU A 15 9.663 1.119 -1.960 1.00 20.43 H new ATOM 0 HD23 LEU A 15 10.959 1.768 -2.993 1.00 20.43 H new ATOM 261 N GLY A 16 12.519 5.887 -1.493 1.00 64.21 N ATOM 262 CA GLY A 16 13.216 6.583 -2.560 1.00 33.45 C ATOM 263 C GLY A 16 14.028 7.757 -2.052 1.00 10.32 C ATOM 264 O GLY A 16 14.429 8.624 -2.827 1.00 43.52 O ATOM 0 H GLY A 16 11.773 6.421 -1.048 1.00 64.21 H new ATOM 0 HA2 GLY A 16 13.876 5.885 -3.075 1.00 33.45 H new ATOM 0 HA3 GLY A 16 12.491 6.937 -3.293 1.00 33.45 H new ATOM 268 N ALA A 17 14.270 7.787 -0.745 1.00 54.02 N ATOM 269 CA ALA A 17 15.039 8.864 -0.135 1.00 64.10 C ATOM 270 C ALA A 17 16.285 8.323 0.559 1.00 40.41 C ATOM 271 O ALA A 17 17.311 9.000 0.629 1.00 73.31 O ATOM 272 CB ALA A 17 14.176 9.636 0.852 1.00 42.02 C ATOM 0 H ALA A 17 13.944 7.077 -0.089 1.00 54.02 H new ATOM 0 HA ALA A 17 15.360 9.541 -0.926 1.00 64.10 H new ATOM 0 HB1 ALA A 17 14.764 10.437 1.300 1.00 42.02 H new ATOM 0 HB2 ALA A 17 13.319 10.062 0.330 1.00 42.02 H new ATOM 0 HB3 ALA A 17 13.826 8.962 1.634 1.00 42.02 H new ATOM 278 N ALA A 18 16.188 7.101 1.071 1.00 30.11 N ATOM 279 CA ALA A 18 17.308 6.470 1.758 1.00 34.54 C ATOM 280 C ALA A 18 17.708 5.167 1.074 1.00 50.01 C ATOM 281 O ALA A 18 18.326 4.296 1.687 1.00 21.23 O ATOM 282 CB ALA A 18 16.956 6.215 3.217 1.00 50.23 C ATOM 0 H ALA A 18 15.345 6.528 1.023 1.00 30.11 H new ATOM 0 HA ALA A 18 18.159 7.150 1.714 1.00 34.54 H new ATOM 0 HB1 ALA A 18 17.801 5.743 3.718 1.00 50.23 H new ATOM 0 HB2 ALA A 18 16.726 7.161 3.706 1.00 50.23 H new ATOM 0 HB3 ALA A 18 16.088 5.557 3.272 1.00 50.23 H new ATOM 288 N LEU A 19 17.352 5.040 -0.199 1.00 73.45 N ATOM 289 CA LEU A 19 17.674 3.842 -0.968 1.00 15.11 C ATOM 290 C LEU A 19 18.064 4.201 -2.398 1.00 54.21 C ATOM 291 O LEU A 19 18.142 3.332 -3.267 1.00 44.31 O ATOM 292 CB LEU A 19 16.482 2.883 -0.978 1.00 31.03 C ATOM 293 CG LEU A 19 16.741 1.485 -0.416 1.00 20.32 C ATOM 294 CD1 LEU A 19 15.564 1.023 0.430 1.00 65.21 C ATOM 295 CD2 LEU A 19 17.010 0.498 -1.543 1.00 12.31 C ATOM 0 H LEU A 19 16.840 5.751 -0.721 1.00 73.45 H new ATOM 0 HA LEU A 19 18.523 3.352 -0.492 1.00 15.11 H new ATOM 0 HB2 LEU A 19 15.671 3.337 -0.409 1.00 31.03 H new ATOM 0 HB3 LEU A 19 16.132 2.781 -2.005 1.00 31.03 H new ATOM 0 HG LEU A 19 17.625 1.528 0.221 1.00 20.32 H new ATOM 0 HD11 LEU A 19 15.766 0.026 0.821 1.00 65.21 H new ATOM 0 HD12 LEU A 19 15.418 1.716 1.259 1.00 65.21 H new ATOM 0 HD13 LEU A 19 14.663 0.996 -0.183 1.00 65.21 H new ATOM 0 HD21 LEU A 19 17.192 -0.492 -1.124 1.00 12.31 H new ATOM 0 HD22 LEU A 19 16.146 0.458 -2.206 1.00 12.31 H new ATOM 0 HD23 LEU A 19 17.885 0.820 -2.107 1.00 12.31 H new ATOM 307 N ILE A 20 18.309 5.486 -2.634 1.00 74.42 N ATOM 308 CA ILE A 20 18.694 5.959 -3.958 1.00 31.40 C ATOM 309 C ILE A 20 20.070 6.614 -3.928 1.00 65.15 C ATOM 310 O ILE A 20 20.769 6.662 -4.940 1.00 74.23 O ATOM 311 CB ILE A 20 17.670 6.965 -4.516 1.00 64.02 C ATOM 312 CG1 ILE A 20 16.294 6.309 -4.644 1.00 22.54 C ATOM 313 CG2 ILE A 20 18.134 7.501 -5.862 1.00 65.45 C ATOM 314 CD1 ILE A 20 15.240 7.223 -5.228 1.00 65.23 C ATOM 0 H ILE A 20 18.248 6.218 -1.926 1.00 74.42 H new ATOM 0 HA ILE A 20 18.724 5.086 -4.609 1.00 31.40 H new ATOM 0 HB ILE A 20 17.589 7.801 -3.821 1.00 64.02 H new ATOM 0 HG12 ILE A 20 16.381 5.421 -5.270 1.00 22.54 H new ATOM 0 HG13 ILE A 20 15.967 5.974 -3.660 1.00 22.54 H new ATOM 0 HG21 ILE A 20 17.400 8.211 -6.244 1.00 65.45 H new ATOM 0 HG22 ILE A 20 19.095 8.002 -5.743 1.00 65.45 H new ATOM 0 HG23 ILE A 20 18.240 6.675 -6.566 1.00 65.45 H new ATOM 0 HD11 ILE A 20 14.291 6.691 -5.289 1.00 65.23 H new ATOM 0 HD12 ILE A 20 15.125 8.099 -4.590 1.00 65.23 H new ATOM 0 HD13 ILE A 20 15.544 7.538 -6.226 1.00 65.23 H new ATOM 326 N GLY A 21 20.456 7.117 -2.759 1.00 73.04 N ATOM 327 CA GLY A 21 21.748 7.761 -2.619 1.00 3.41 C ATOM 328 C GLY A 21 22.679 6.999 -1.698 1.00 24.54 C ATOM 329 O GLY A 21 23.886 6.940 -1.933 1.00 72.03 O ATOM 0 H GLY A 21 19.896 7.090 -1.907 1.00 73.04 H new ATOM 0 HA2 GLY A 21 22.211 7.856 -3.601 1.00 3.41 H new ATOM 0 HA3 GLY A 21 21.607 8.771 -2.234 1.00 3.41 H new ATOM 333 N ALA A 22 22.119 6.414 -0.644 1.00 73.42 N ATOM 334 CA ALA A 22 22.907 5.651 0.315 1.00 30.35 C ATOM 335 C ALA A 22 23.194 4.246 -0.204 1.00 23.15 C ATOM 336 O ALA A 22 24.140 3.593 0.237 1.00 25.34 O ATOM 337 CB ALA A 22 22.188 5.584 1.655 1.00 72.23 C ATOM 0 H ALA A 22 21.122 6.454 -0.433 1.00 73.42 H new ATOM 0 HA ALA A 22 23.860 6.161 0.452 1.00 30.35 H new ATOM 0 HB1 ALA A 22 22.788 5.011 2.362 1.00 72.23 H new ATOM 0 HB2 ALA A 22 22.040 6.593 2.039 1.00 72.23 H new ATOM 0 HB3 ALA A 22 21.220 5.100 1.525 1.00 72.23 H new ATOM 343 N ILE A 23 22.372 3.787 -1.141 1.00 61.10 N ATOM 344 CA ILE A 23 22.539 2.460 -1.720 1.00 20.44 C ATOM 345 C ILE A 23 23.099 2.544 -3.136 1.00 35.53 C ATOM 346 O ILE A 23 23.873 1.686 -3.560 1.00 14.11 O ATOM 347 CB ILE A 23 21.207 1.687 -1.751 1.00 12.50 C ATOM 348 CG1 ILE A 23 20.532 1.736 -0.379 1.00 33.12 C ATOM 349 CG2 ILE A 23 21.439 0.247 -2.182 1.00 43.24 C ATOM 350 CD1 ILE A 23 21.307 1.016 0.702 1.00 62.41 C ATOM 0 H ILE A 23 21.583 4.315 -1.516 1.00 61.10 H new ATOM 0 HA ILE A 23 23.245 1.925 -1.084 1.00 20.44 H new ATOM 0 HB ILE A 23 20.547 2.160 -2.477 1.00 12.50 H new ATOM 0 HG12 ILE A 23 20.398 2.777 -0.086 1.00 33.12 H new ATOM 0 HG13 ILE A 23 19.538 1.296 -0.456 1.00 33.12 H new ATOM 0 HG21 ILE A 23 20.488 -0.285 -2.199 1.00 43.24 H new ATOM 0 HG22 ILE A 23 21.881 0.232 -3.178 1.00 43.24 H new ATOM 0 HG23 ILE A 23 22.115 -0.239 -1.478 1.00 43.24 H new ATOM 0 HD11 ILE A 23 20.769 1.092 1.647 1.00 62.41 H new ATOM 0 HD12 ILE A 23 21.419 -0.034 0.432 1.00 62.41 H new ATOM 0 HD13 ILE A 23 22.292 1.470 0.807 1.00 62.41 H new ATOM 362 N ALA A 24 22.702 3.584 -3.862 1.00 24.32 N ATOM 363 CA ALA A 24 23.167 3.782 -5.229 1.00 1.30 C ATOM 364 C ALA A 24 22.658 2.677 -6.148 1.00 53.20 C ATOM 365 O ALA A 24 23.427 1.882 -6.688 1.00 31.33 O ATOM 366 CB ALA A 24 24.687 3.844 -5.266 1.00 70.51 C ATOM 0 H ALA A 24 22.060 4.302 -3.526 1.00 24.32 H new ATOM 0 HA ALA A 24 22.767 4.730 -5.588 1.00 1.30 H new ATOM 0 HB1 ALA A 24 25.020 3.992 -6.293 1.00 70.51 H new ATOM 0 HB2 ALA A 24 25.032 4.674 -4.649 1.00 70.51 H new ATOM 0 HB3 ALA A 24 25.099 2.911 -4.882 1.00 70.51 H new ATOM 372 N PRO A 25 21.330 2.624 -6.331 1.00 60.11 N ATOM 373 CA PRO A 25 20.688 1.620 -7.185 1.00 24.21 C ATOM 374 C PRO A 25 20.982 1.844 -8.664 1.00 60.24 C ATOM 375 O PRO A 25 20.133 2.334 -9.409 1.00 44.53 O ATOM 376 CB PRO A 25 19.197 1.813 -6.901 1.00 12.35 C ATOM 377 CG PRO A 25 19.077 3.229 -6.452 1.00 23.23 C ATOM 378 CD PRO A 25 20.353 3.540 -5.719 1.00 40.12 C ATOM 0 HA PRO A 25 21.049 0.614 -6.973 1.00 24.21 H new ATOM 0 HB2 PRO A 25 18.597 1.628 -7.792 1.00 12.35 H new ATOM 0 HB3 PRO A 25 18.848 1.123 -6.133 1.00 12.35 H new ATOM 0 HG2 PRO A 25 18.942 3.898 -7.302 1.00 23.23 H new ATOM 0 HG3 PRO A 25 18.212 3.361 -5.802 1.00 23.23 H new ATOM 0 HD2 PRO A 25 20.645 4.582 -5.846 1.00 40.12 H new ATOM 0 HD3 PRO A 25 20.254 3.365 -4.648 1.00 40.12 H new ATOM 386 N LYS A 26 22.189 1.481 -9.085 1.00 21.02 N ATOM 387 CA LYS A 26 22.595 1.640 -10.476 1.00 42.30 C ATOM 388 C LYS A 26 23.469 0.473 -10.925 1.00 11.31 C ATOM 389 O LYS A 26 24.246 0.594 -11.872 1.00 51.23 O ATOM 390 CB LYS A 26 23.352 2.958 -10.660 1.00 74.13 C ATOM 391 CG LYS A 26 22.442 4.165 -10.810 1.00 43.31 C ATOM 392 CD LYS A 26 22.404 4.996 -9.538 1.00 72.40 C ATOM 393 CE LYS A 26 21.098 5.766 -9.415 1.00 4.32 C ATOM 394 NZ LYS A 26 21.276 7.043 -8.668 1.00 60.53 N ATOM 0 H LYS A 26 22.904 1.074 -8.482 1.00 21.02 H new ATOM 0 HA LYS A 26 21.695 1.655 -11.091 1.00 42.30 H new ATOM 0 HB2 LYS A 26 24.009 3.113 -9.804 1.00 74.13 H new ATOM 0 HB3 LYS A 26 23.989 2.882 -11.541 1.00 74.13 H new ATOM 0 HG2 LYS A 26 22.789 4.782 -11.639 1.00 43.31 H new ATOM 0 HG3 LYS A 26 21.434 3.833 -11.059 1.00 43.31 H new ATOM 0 HD2 LYS A 26 22.527 4.345 -8.673 1.00 72.40 H new ATOM 0 HD3 LYS A 26 23.241 5.694 -9.533 1.00 72.40 H new ATOM 0 HE2 LYS A 26 20.706 5.979 -10.410 1.00 4.32 H new ATOM 0 HE3 LYS A 26 20.358 5.148 -8.907 1.00 4.32 H new ATOM 0 HZ1 LYS A 26 20.364 7.539 -8.605 1.00 60.53 H new ATOM 0 HZ2 LYS A 26 21.626 6.839 -7.710 1.00 60.53 H new ATOM 0 HZ3 LYS A 26 21.963 7.644 -9.167 1.00 60.53 H new ATOM 408 N LYS A 27 23.336 -0.657 -10.240 1.00 31.24 N ATOM 409 CA LYS A 27 24.111 -1.848 -10.569 1.00 13.32 C ATOM 410 C LYS A 27 23.384 -2.701 -11.603 1.00 34.41 C ATOM 411 O LYS A 27 24.002 -3.248 -12.517 1.00 1.52 O ATOM 412 CB LYS A 27 24.378 -2.673 -9.308 1.00 15.53 C ATOM 413 CG LYS A 27 24.830 -1.840 -8.121 1.00 5.22 C ATOM 414 CD LYS A 27 23.656 -1.425 -7.250 1.00 64.20 C ATOM 415 CE LYS A 27 23.641 -2.189 -5.935 1.00 33.12 C ATOM 416 NZ LYS A 27 22.294 -2.172 -5.300 1.00 30.15 N ATOM 0 H LYS A 27 22.698 -0.774 -9.453 1.00 31.24 H new ATOM 0 HA LYS A 27 25.062 -1.526 -10.993 1.00 13.32 H new ATOM 0 HB2 LYS A 27 23.470 -3.213 -9.038 1.00 15.53 H new ATOM 0 HB3 LYS A 27 25.140 -3.421 -9.528 1.00 15.53 H new ATOM 0 HG2 LYS A 27 25.542 -2.411 -7.525 1.00 5.22 H new ATOM 0 HG3 LYS A 27 25.352 -0.952 -8.477 1.00 5.22 H new ATOM 0 HD2 LYS A 27 23.710 -0.355 -7.050 1.00 64.20 H new ATOM 0 HD3 LYS A 27 22.723 -1.602 -7.786 1.00 64.20 H new ATOM 0 HE2 LYS A 27 23.947 -3.220 -6.111 1.00 33.12 H new ATOM 0 HE3 LYS A 27 24.370 -1.752 -5.253 1.00 33.12 H new ATOM 0 HZ1 LYS A 27 22.325 -2.703 -4.406 1.00 30.15 H new ATOM 0 HZ2 LYS A 27 22.013 -1.189 -5.109 1.00 30.15 H new ATOM 0 HZ3 LYS A 27 21.603 -2.612 -5.940 1.00 30.15 H new TER 430 LYS A 27