USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=3 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+ -116:sc= 0.111 (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= -0.249 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 -0.029 -2.390 -0.467 1.00 13.24 N ATOM 2 CA LYS A 1 0.907 -1.615 -1.272 1.00 61.34 C ATOM 3 C LYS A 1 0.287 -1.238 -2.614 1.00 4.50 C ATOM 4 O LYS A 1 -0.807 -1.688 -2.953 1.00 14.53 O ATOM 5 CB LYS A 1 2.195 -2.410 -1.499 1.00 41.03 C ATOM 6 CG LYS A 1 3.267 -2.142 -0.457 1.00 33.34 C ATOM 7 CD LYS A 1 4.550 -1.636 -1.093 1.00 62.32 C ATOM 8 CE LYS A 1 5.687 -1.577 -0.084 1.00 50.04 C ATOM 9 NZ LYS A 1 6.544 -2.793 -0.143 1.00 22.25 N ATOM 0 H1 LYS A 1 -0.272 -1.857 0.392 1.00 13.24 H new ATOM 0 H2 LYS A 1 -0.892 -2.572 -1.018 1.00 13.24 H new ATOM 0 H3 LYS A 1 0.409 -3.295 -0.200 1.00 13.24 H new ATOM 0 HA LYS A 1 1.143 -0.699 -0.730 1.00 61.34 H new ATOM 0 HB2 LYS A 1 1.960 -3.474 -1.500 1.00 41.03 H new ATOM 0 HB3 LYS A 1 2.591 -2.170 -2.486 1.00 41.03 H new ATOM 0 HG2 LYS A 1 2.902 -1.408 0.261 1.00 33.34 H new ATOM 0 HG3 LYS A 1 3.472 -3.057 0.099 1.00 33.34 H new ATOM 0 HD2 LYS A 1 4.829 -2.289 -1.920 1.00 62.32 H new ATOM 0 HD3 LYS A 1 4.383 -0.644 -1.513 1.00 62.32 H new ATOM 0 HE2 LYS A 1 6.296 -0.694 -0.275 1.00 50.04 H new ATOM 0 HE3 LYS A 1 5.276 -1.470 0.920 1.00 50.04 H new ATOM 0 HZ1 LYS A 1 7.307 -2.714 0.559 1.00 22.25 H new ATOM 0 HZ2 LYS A 1 5.968 -3.634 0.064 1.00 22.25 H new ATOM 0 HZ3 LYS A 1 6.956 -2.881 -1.094 1.00 22.25 H new ATOM 23 N LYS A 2 0.995 -0.409 -3.375 1.00 72.51 N ATOM 24 CA LYS A 2 0.516 0.027 -4.681 1.00 43.14 C ATOM 25 C LYS A 2 1.612 -0.104 -5.734 1.00 64.10 C ATOM 26 O LYS A 2 2.592 0.642 -5.721 1.00 40.54 O ATOM 27 CB LYS A 2 0.033 1.477 -4.612 1.00 15.34 C ATOM 28 CG LYS A 2 1.029 2.420 -3.960 1.00 1.32 C ATOM 29 CD LYS A 2 0.439 3.094 -2.733 1.00 14.24 C ATOM 30 CE LYS A 2 1.525 3.663 -1.832 1.00 54.24 C ATOM 31 NZ LYS A 2 1.599 5.148 -1.923 1.00 71.32 N ATOM 0 H LYS A 2 1.902 -0.026 -3.109 1.00 72.51 H new ATOM 0 HA LYS A 2 -0.318 -0.615 -4.967 1.00 43.14 H new ATOM 0 HB2 LYS A 2 -0.180 1.828 -5.622 1.00 15.34 H new ATOM 0 HB3 LYS A 2 -0.905 1.513 -4.058 1.00 15.34 H new ATOM 0 HG2 LYS A 2 1.924 1.866 -3.677 1.00 1.32 H new ATOM 0 HG3 LYS A 2 1.338 3.178 -4.679 1.00 1.32 H new ATOM 0 HD2 LYS A 2 -0.233 3.894 -3.044 1.00 14.24 H new ATOM 0 HD3 LYS A 2 -0.159 2.375 -2.174 1.00 14.24 H new ATOM 0 HE2 LYS A 2 1.330 3.372 -0.800 1.00 54.24 H new ATOM 0 HE3 LYS A 2 2.488 3.234 -2.108 1.00 54.24 H new ATOM 0 HZ1 LYS A 2 2.351 5.497 -1.295 1.00 71.32 H new ATOM 0 HZ2 LYS A 2 1.810 5.426 -2.903 1.00 71.32 H new ATOM 0 HZ3 LYS A 2 0.688 5.559 -1.635 1.00 71.32 H new ATOM 45 N LEU A 3 1.441 -1.056 -6.645 1.00 13.13 N ATOM 46 CA LEU A 3 2.415 -1.284 -7.706 1.00 51.23 C ATOM 47 C LEU A 3 1.856 -2.229 -8.765 1.00 13.11 C ATOM 48 O LEU A 3 1.454 -3.352 -8.459 1.00 51.51 O ATOM 49 CB LEU A 3 3.707 -1.859 -7.124 1.00 44.14 C ATOM 50 CG LEU A 3 4.693 -2.450 -8.133 1.00 50.11 C ATOM 51 CD1 LEU A 3 5.008 -1.440 -9.226 1.00 23.22 C ATOM 52 CD2 LEU A 3 5.968 -2.897 -7.434 1.00 22.24 C ATOM 0 H LEU A 3 0.636 -1.682 -6.670 1.00 13.13 H new ATOM 0 HA LEU A 3 2.631 -0.326 -8.179 1.00 51.23 H new ATOM 0 HB2 LEU A 3 4.215 -1.070 -6.569 1.00 44.14 H new ATOM 0 HB3 LEU A 3 3.444 -2.635 -6.405 1.00 44.14 H new ATOM 0 HG LEU A 3 4.231 -3.322 -8.595 1.00 50.11 H new ATOM 0 HD11 LEU A 3 5.711 -1.878 -9.935 1.00 23.22 H new ATOM 0 HD12 LEU A 3 4.090 -1.169 -9.747 1.00 23.22 H new ATOM 0 HD13 LEU A 3 5.450 -0.548 -8.781 1.00 23.22 H new ATOM 0 HD21 LEU A 3 6.658 -3.315 -8.167 1.00 22.24 H new ATOM 0 HD22 LEU A 3 6.433 -2.042 -6.944 1.00 22.24 H new ATOM 0 HD23 LEU A 3 5.728 -3.655 -6.689 1.00 22.24 H new ATOM 64 N SER A 4 1.835 -1.767 -10.011 1.00 60.52 N ATOM 65 CA SER A 4 1.324 -2.571 -11.115 1.00 72.05 C ATOM 66 C SER A 4 -0.194 -2.702 -11.035 1.00 11.11 C ATOM 67 O SER A 4 -0.813 -3.390 -11.847 1.00 65.23 O ATOM 68 CB SER A 4 1.968 -3.959 -11.105 1.00 50.32 C ATOM 69 OG SER A 4 3.342 -3.881 -10.766 1.00 53.33 O ATOM 0 H SER A 4 2.166 -0.841 -10.281 1.00 60.52 H new ATOM 0 HA SER A 4 1.579 -2.067 -12.047 1.00 72.05 H new ATOM 0 HB2 SER A 4 1.450 -4.599 -10.391 1.00 50.32 H new ATOM 0 HB3 SER A 4 1.858 -4.422 -12.086 1.00 50.32 H new ATOM 0 HG SER A 4 3.730 -4.781 -10.765 1.00 53.33 H new ATOM 75 N ILE A 5 -0.787 -2.037 -10.050 1.00 14.35 N ATOM 76 CA ILE A 5 -2.232 -2.077 -9.863 1.00 34.33 C ATOM 77 C ILE A 5 -2.878 -0.759 -10.277 1.00 65.22 C ATOM 78 O ILE A 5 -4.093 -0.590 -10.171 1.00 65.20 O ATOM 79 CB ILE A 5 -2.603 -2.379 -8.399 1.00 4.05 C ATOM 80 CG1 ILE A 5 -4.076 -2.778 -8.294 1.00 21.20 C ATOM 81 CG2 ILE A 5 -2.311 -1.172 -7.519 1.00 75.12 C ATOM 82 CD1 ILE A 5 -4.291 -4.133 -7.656 1.00 11.31 C ATOM 0 H ILE A 5 -0.289 -1.464 -9.369 1.00 14.35 H new ATOM 0 HA ILE A 5 -2.609 -2.879 -10.498 1.00 34.33 H new ATOM 0 HB ILE A 5 -1.995 -3.214 -8.051 1.00 4.05 H new ATOM 0 HG12 ILE A 5 -4.608 -2.024 -7.714 1.00 21.20 H new ATOM 0 HG13 ILE A 5 -4.515 -2.781 -9.292 1.00 21.20 H new ATOM 0 HG21 ILE A 5 -2.578 -1.401 -6.487 1.00 75.12 H new ATOM 0 HG22 ILE A 5 -1.250 -0.930 -7.574 1.00 75.12 H new ATOM 0 HG23 ILE A 5 -2.896 -0.320 -7.865 1.00 75.12 H new ATOM 0 HD11 ILE A 5 -5.358 -4.350 -7.614 1.00 11.31 H new ATOM 0 HD12 ILE A 5 -3.788 -4.898 -8.248 1.00 11.31 H new ATOM 0 HD13 ILE A 5 -3.882 -4.128 -6.646 1.00 11.31 H new ATOM 94 N TYR A 6 -2.057 0.171 -10.751 1.00 43.42 N ATOM 95 CA TYR A 6 -2.547 1.475 -11.182 1.00 2.44 C ATOM 96 C TYR A 6 -2.237 1.714 -12.656 1.00 43.41 C ATOM 97 O TYR A 6 -2.992 2.385 -13.359 1.00 70.42 O ATOM 98 CB TYR A 6 -1.923 2.584 -10.332 1.00 34.13 C ATOM 99 CG TYR A 6 -2.891 3.218 -9.358 1.00 75.52 C ATOM 100 CD1 TYR A 6 -3.631 2.439 -8.477 1.00 21.32 C ATOM 101 CD2 TYR A 6 -3.066 4.596 -9.319 1.00 62.45 C ATOM 102 CE1 TYR A 6 -4.517 3.014 -7.586 1.00 60.54 C ATOM 103 CE2 TYR A 6 -3.949 5.179 -8.431 1.00 44.14 C ATOM 104 CZ TYR A 6 -4.672 4.384 -7.567 1.00 71.13 C ATOM 105 OH TYR A 6 -5.553 4.960 -6.681 1.00 3.41 O ATOM 0 H TYR A 6 -1.049 0.046 -10.847 1.00 43.42 H new ATOM 0 HA TYR A 6 -3.629 1.490 -11.050 1.00 2.44 H new ATOM 0 HB2 TYR A 6 -1.079 2.174 -9.777 1.00 34.13 H new ATOM 0 HB3 TYR A 6 -1.526 3.356 -10.991 1.00 34.13 H new ATOM 0 HD1 TYR A 6 -3.512 1.366 -8.489 1.00 21.32 H new ATOM 0 HD2 TYR A 6 -2.502 5.222 -9.995 1.00 62.45 H new ATOM 0 HE1 TYR A 6 -5.085 2.394 -6.908 1.00 60.54 H new ATOM 0 HE2 TYR A 6 -4.072 6.252 -8.414 1.00 44.14 H new ATOM 0 HH TYR A 6 -5.543 5.933 -6.795 1.00 3.41 H new ATOM 115 N GLU A 7 -1.120 1.160 -13.117 1.00 4.04 N ATOM 116 CA GLU A 7 -0.709 1.313 -14.507 1.00 62.34 C ATOM 117 C GLU A 7 -1.154 0.114 -15.341 1.00 5.22 C ATOM 118 O GLU A 7 -0.960 0.084 -16.556 1.00 53.02 O ATOM 119 CB GLU A 7 0.810 1.476 -14.599 1.00 12.12 C ATOM 120 CG GLU A 7 1.248 2.870 -15.016 1.00 30.02 C ATOM 121 CD GLU A 7 2.642 3.214 -14.528 1.00 60.40 C ATOM 122 OE1 GLU A 7 3.620 2.809 -15.191 1.00 33.32 O ATOM 123 OE2 GLU A 7 2.755 3.888 -13.483 1.00 14.20 O ATOM 0 H GLU A 7 -0.484 0.601 -12.548 1.00 4.04 H new ATOM 0 HA GLU A 7 -1.188 2.208 -14.904 1.00 62.34 H new ATOM 0 HB2 GLU A 7 1.252 1.240 -13.631 1.00 12.12 H new ATOM 0 HB3 GLU A 7 1.202 0.752 -15.313 1.00 12.12 H new ATOM 0 HG2 GLU A 7 1.219 2.946 -16.103 1.00 30.02 H new ATOM 0 HG3 GLU A 7 0.540 3.601 -14.626 1.00 30.02 H new ATOM 130 N ARG A 8 -1.749 -0.872 -14.678 1.00 14.51 N ATOM 131 CA ARG A 8 -2.220 -2.073 -15.356 1.00 70.21 C ATOM 132 C ARG A 8 -3.724 -2.004 -15.604 1.00 11.12 C ATOM 133 O ARG A 8 -4.258 -2.720 -16.451 1.00 10.00 O ATOM 134 CB ARG A 8 -1.885 -3.316 -14.529 1.00 13.31 C ATOM 135 CG ARG A 8 -2.110 -4.622 -15.273 1.00 40.32 C ATOM 136 CD ARG A 8 -0.902 -4.997 -16.117 1.00 41.22 C ATOM 137 NE ARG A 8 -0.793 -4.170 -17.316 1.00 14.31 N ATOM 138 CZ ARG A 8 0.334 -4.012 -18.000 1.00 50.14 C ATOM 139 NH1 ARG A 8 1.443 -4.622 -17.607 1.00 23.12 N ATOM 140 NH2 ARG A 8 0.353 -3.243 -19.081 1.00 41.35 N ATOM 0 H ARG A 8 -1.916 -0.863 -13.672 1.00 14.51 H new ATOM 0 HA ARG A 8 -1.713 -2.138 -16.319 1.00 70.21 H new ATOM 0 HB2 ARG A 8 -0.843 -3.262 -14.214 1.00 13.31 H new ATOM 0 HB3 ARG A 8 -2.492 -3.314 -13.624 1.00 13.31 H new ATOM 0 HG2 ARG A 8 -2.317 -5.418 -14.558 1.00 40.32 H new ATOM 0 HG3 ARG A 8 -2.988 -4.531 -15.912 1.00 40.32 H new ATOM 0 HD2 ARG A 8 0.004 -4.891 -15.520 1.00 41.22 H new ATOM 0 HD3 ARG A 8 -0.973 -6.046 -16.405 1.00 41.22 H new ATOM 0 HE ARG A 8 -1.629 -3.687 -17.646 1.00 14.31 H new ATOM 0 HH11 ARG A 8 1.432 -5.215 -16.777 1.00 23.12 H new ATOM 0 HH12 ARG A 8 2.307 -4.499 -18.135 1.00 23.12 H new ATOM 0 HH21 ARG A 8 -0.499 -2.773 -19.387 1.00 41.35 H new ATOM 0 HH22 ARG A 8 1.219 -3.122 -19.606 1.00 41.35 H new ATOM 154 N VAL A 9 -4.402 -1.137 -14.858 1.00 72.22 N ATOM 155 CA VAL A 9 -5.844 -0.974 -14.997 1.00 13.31 C ATOM 156 C VAL A 9 -6.202 0.464 -15.356 1.00 53.02 C ATOM 157 O VAL A 9 -7.069 0.707 -16.195 1.00 50.42 O ATOM 158 CB VAL A 9 -6.581 -1.366 -13.702 1.00 62.33 C ATOM 159 CG1 VAL A 9 -8.086 -1.261 -13.891 1.00 74.35 C ATOM 160 CG2 VAL A 9 -6.186 -2.770 -13.270 1.00 71.53 C ATOM 0 H VAL A 9 -3.976 -0.537 -14.152 1.00 72.22 H new ATOM 0 HA VAL A 9 -6.161 -1.637 -15.802 1.00 13.31 H new ATOM 0 HB VAL A 9 -6.289 -0.672 -12.914 1.00 62.33 H new ATOM 0 HG11 VAL A 9 -8.589 -1.542 -12.966 1.00 74.35 H new ATOM 0 HG12 VAL A 9 -8.349 -0.236 -14.151 1.00 74.35 H new ATOM 0 HG13 VAL A 9 -8.400 -1.930 -14.692 1.00 74.35 H new ATOM 0 HG21 VAL A 9 -6.716 -3.031 -12.354 1.00 71.53 H new ATOM 0 HG22 VAL A 9 -6.448 -3.479 -14.055 1.00 71.53 H new ATOM 0 HG23 VAL A 9 -5.111 -2.807 -13.091 1.00 71.53 H new ATOM 170 N ALA A 10 -5.529 1.414 -14.715 1.00 64.44 N ATOM 171 CA ALA A 10 -5.774 2.828 -14.969 1.00 64.12 C ATOM 172 C ALA A 10 -4.709 3.413 -15.891 1.00 71.33 C ATOM 173 O ALA A 10 -4.222 4.522 -15.669 1.00 22.11 O ATOM 174 CB ALA A 10 -5.821 3.599 -13.658 1.00 65.13 C ATOM 0 H ALA A 10 -4.810 1.230 -14.016 1.00 64.44 H new ATOM 0 HA ALA A 10 -6.739 2.920 -15.467 1.00 64.12 H new ATOM 0 HB1 ALA A 10 -6.005 4.654 -13.863 1.00 65.13 H new ATOM 0 HB2 ALA A 10 -6.623 3.206 -13.033 1.00 65.13 H new ATOM 0 HB3 ALA A 10 -4.869 3.491 -13.138 1.00 65.13 H new ATOM 180 N LEU A 11 -4.352 2.660 -16.926 1.00 43.42 N ATOM 181 CA LEU A 11 -3.343 3.104 -17.883 1.00 15.24 C ATOM 182 C LEU A 11 -3.247 2.139 -19.060 1.00 33.13 C ATOM 183 O LEU A 11 -3.017 2.551 -20.197 1.00 32.02 O ATOM 184 CB LEU A 11 -1.982 3.228 -17.197 1.00 45.13 C ATOM 185 CG LEU A 11 -0.903 3.979 -17.979 1.00 23.42 C ATOM 186 CD1 LEU A 11 -0.159 4.944 -17.069 1.00 41.11 C ATOM 187 CD2 LEU A 11 0.066 2.999 -18.626 1.00 13.30 C ATOM 0 H LEU A 11 -4.746 1.740 -17.124 1.00 43.42 H new ATOM 0 HA LEU A 11 -3.642 4.081 -18.263 1.00 15.24 H new ATOM 0 HB2 LEU A 11 -2.124 3.729 -16.240 1.00 45.13 H new ATOM 0 HB3 LEU A 11 -1.614 2.225 -16.980 1.00 45.13 H new ATOM 0 HG LEU A 11 -1.387 4.555 -18.768 1.00 23.42 H new ATOM 0 HD11 LEU A 11 0.605 5.469 -17.642 1.00 41.11 H new ATOM 0 HD12 LEU A 11 -0.861 5.666 -16.653 1.00 41.11 H new ATOM 0 HD13 LEU A 11 0.314 4.389 -16.259 1.00 41.11 H new ATOM 0 HD21 LEU A 11 0.827 3.551 -19.178 1.00 13.30 H new ATOM 0 HD22 LEU A 11 0.544 2.396 -17.854 1.00 13.30 H new ATOM 0 HD23 LEU A 11 -0.478 2.348 -19.310 1.00 13.30 H new ATOM 199 N PHE A 12 -3.427 0.852 -18.779 1.00 51.44 N ATOM 200 CA PHE A 12 -3.362 -0.172 -19.815 1.00 62.11 C ATOM 201 C PHE A 12 -4.716 -0.343 -20.497 1.00 32.42 C ATOM 202 O PHE A 12 -4.817 -0.960 -21.556 1.00 63.53 O ATOM 203 CB PHE A 12 -2.907 -1.505 -19.216 1.00 55.32 C ATOM 204 CG PHE A 12 -2.889 -2.632 -20.208 1.00 61.41 C ATOM 205 CD1 PHE A 12 -2.258 -2.485 -21.433 1.00 1.02 C ATOM 206 CD2 PHE A 12 -3.502 -3.840 -19.916 1.00 21.14 C ATOM 207 CE1 PHE A 12 -2.240 -3.521 -22.348 1.00 11.15 C ATOM 208 CE2 PHE A 12 -3.487 -4.880 -20.826 1.00 50.23 C ATOM 209 CZ PHE A 12 -2.854 -4.720 -22.043 1.00 73.14 C ATOM 0 H PHE A 12 -3.619 0.494 -17.843 1.00 51.44 H new ATOM 0 HA PHE A 12 -2.637 0.149 -20.563 1.00 62.11 H new ATOM 0 HB2 PHE A 12 -1.908 -1.384 -18.797 1.00 55.32 H new ATOM 0 HB3 PHE A 12 -3.569 -1.768 -18.391 1.00 55.32 H new ATOM 0 HD1 PHE A 12 -1.775 -1.550 -21.676 1.00 1.02 H new ATOM 0 HD2 PHE A 12 -3.998 -3.970 -18.965 1.00 21.14 H new ATOM 0 HE1 PHE A 12 -1.746 -3.393 -23.300 1.00 11.15 H new ATOM 0 HE2 PHE A 12 -3.969 -5.816 -20.586 1.00 50.23 H new ATOM 0 HZ PHE A 12 -2.839 -5.532 -22.755 1.00 73.14 H new ATOM 219 N GLY A 13 -5.757 0.208 -19.879 1.00 61.13 N ATOM 220 CA GLY A 13 -7.092 0.105 -20.440 1.00 23.15 C ATOM 221 C GLY A 13 -7.774 1.453 -20.562 1.00 75.43 C ATOM 222 O GLY A 13 -8.889 1.548 -21.076 1.00 34.52 O ATOM 0 H GLY A 13 -5.700 0.723 -19.001 1.00 61.13 H new ATOM 0 HA2 GLY A 13 -7.035 -0.360 -21.424 1.00 23.15 H new ATOM 0 HA3 GLY A 13 -7.697 -0.550 -19.813 1.00 23.15 H new ATOM 226 N VAL A 14 -7.105 2.499 -20.088 1.00 73.22 N ATOM 227 CA VAL A 14 -7.655 3.848 -20.147 1.00 4.13 C ATOM 228 C VAL A 14 -7.307 4.526 -21.467 1.00 2.30 C ATOM 229 O VAL A 14 -8.119 5.258 -22.035 1.00 30.12 O ATOM 230 CB VAL A 14 -7.137 4.716 -18.984 1.00 64.23 C ATOM 231 CG1 VAL A 14 -7.698 6.126 -19.080 1.00 3.44 C ATOM 232 CG2 VAL A 14 -7.490 4.082 -17.648 1.00 35.43 C ATOM 0 H VAL A 14 -6.182 2.438 -19.659 1.00 73.22 H new ATOM 0 HA VAL A 14 -8.738 3.753 -20.066 1.00 4.13 H new ATOM 0 HB VAL A 14 -6.051 4.777 -19.054 1.00 64.23 H new ATOM 0 HG11 VAL A 14 -7.321 6.725 -18.251 1.00 3.44 H new ATOM 0 HG12 VAL A 14 -7.389 6.577 -20.023 1.00 3.44 H new ATOM 0 HG13 VAL A 14 -8.786 6.088 -19.035 1.00 3.44 H new ATOM 0 HG21 VAL A 14 -7.116 4.708 -16.838 1.00 35.43 H new ATOM 0 HG22 VAL A 14 -8.573 3.988 -17.565 1.00 35.43 H new ATOM 0 HG23 VAL A 14 -7.034 3.094 -17.582 1.00 35.43 H new ATOM 242 N LEU A 15 -6.095 4.279 -21.952 1.00 30.34 N ATOM 243 CA LEU A 15 -5.638 4.865 -23.207 1.00 15.11 C ATOM 244 C LEU A 15 -6.164 4.074 -24.400 1.00 63.44 C ATOM 245 O LEU A 15 -5.889 4.411 -25.551 1.00 62.42 O ATOM 246 CB LEU A 15 -4.110 4.912 -23.244 1.00 40.25 C ATOM 247 CG LEU A 15 -3.392 3.578 -23.035 1.00 40.50 C ATOM 248 CD1 LEU A 15 -3.407 2.757 -24.315 1.00 0.30 C ATOM 249 CD2 LEU A 15 -1.963 3.810 -22.564 1.00 75.14 C ATOM 0 H LEU A 15 -5.411 3.676 -21.495 1.00 30.34 H new ATOM 0 HA LEU A 15 -6.027 5.881 -23.269 1.00 15.11 H new ATOM 0 HB2 LEU A 15 -3.802 5.320 -24.207 1.00 40.25 H new ATOM 0 HB3 LEU A 15 -3.769 5.609 -22.478 1.00 40.25 H new ATOM 0 HG LEU A 15 -3.922 3.019 -22.264 1.00 40.50 H new ATOM 0 HD11 LEU A 15 -2.892 1.811 -24.147 1.00 0.30 H new ATOM 0 HD12 LEU A 15 -4.438 2.561 -24.609 1.00 0.30 H new ATOM 0 HD13 LEU A 15 -2.902 3.309 -25.108 1.00 0.30 H new ATOM 0 HD21 LEU A 15 -1.467 2.850 -22.420 1.00 75.14 H new ATOM 0 HD22 LEU A 15 -1.423 4.389 -23.313 1.00 75.14 H new ATOM 0 HD23 LEU A 15 -1.975 4.357 -21.621 1.00 75.14 H new ATOM 261 N GLY A 16 -6.923 3.020 -24.117 1.00 75.22 N ATOM 262 CA GLY A 16 -7.477 2.198 -25.178 1.00 12.14 C ATOM 263 C GLY A 16 -8.289 3.004 -26.172 1.00 45.42 C ATOM 264 O GLY A 16 -8.517 2.565 -27.299 1.00 22.54 O ATOM 0 H GLY A 16 -7.164 2.720 -23.172 1.00 75.22 H new ATOM 0 HA2 GLY A 16 -6.666 1.691 -25.702 1.00 12.14 H new ATOM 0 HA3 GLY A 16 -8.108 1.423 -24.742 1.00 12.14 H new ATOM 268 N ALA A 17 -8.727 4.188 -25.755 1.00 22.41 N ATOM 269 CA ALA A 17 -9.517 5.057 -26.617 1.00 52.05 C ATOM 270 C ALA A 17 -8.756 6.335 -26.954 1.00 72.25 C ATOM 271 O ALA A 17 -9.252 7.188 -27.690 1.00 0.03 O ATOM 272 CB ALA A 17 -10.846 5.391 -25.955 1.00 62.24 C ATOM 0 H ALA A 17 -8.548 4.567 -24.825 1.00 22.41 H new ATOM 0 HA ALA A 17 -9.711 4.524 -27.548 1.00 52.05 H new ATOM 0 HB1 ALA A 17 -11.426 6.041 -26.610 1.00 62.24 H new ATOM 0 HB2 ALA A 17 -11.402 4.472 -25.771 1.00 62.24 H new ATOM 0 HB3 ALA A 17 -10.663 5.900 -25.009 1.00 62.24 H new ATOM 278 N ALA A 18 -7.550 6.460 -26.411 1.00 43.24 N ATOM 279 CA ALA A 18 -6.720 7.633 -26.656 1.00 11.51 C ATOM 280 C ALA A 18 -5.732 7.381 -27.789 1.00 61.54 C ATOM 281 O ALA A 18 -5.497 8.252 -28.628 1.00 22.31 O ATOM 282 CB ALA A 18 -5.980 8.031 -25.387 1.00 74.40 C ATOM 0 H ALA A 18 -7.126 5.763 -25.798 1.00 43.24 H new ATOM 0 HA ALA A 18 -7.374 8.453 -26.955 1.00 11.51 H new ATOM 0 HB1 ALA A 18 -5.364 8.908 -25.585 1.00 74.40 H new ATOM 0 HB2 ALA A 18 -6.701 8.263 -24.603 1.00 74.40 H new ATOM 0 HB3 ALA A 18 -5.344 7.207 -25.063 1.00 74.40 H new ATOM 288 N LEU A 19 -5.155 6.184 -27.809 1.00 52.01 N ATOM 289 CA LEU A 19 -4.191 5.816 -28.840 1.00 42.31 C ATOM 290 C LEU A 19 -4.863 5.025 -29.957 1.00 53.14 C ATOM 291 O LEU A 19 -4.375 4.990 -31.087 1.00 64.21 O ATOM 292 CB LEU A 19 -3.053 4.995 -28.232 1.00 5.10 C ATOM 293 CG LEU A 19 -1.636 5.488 -28.530 1.00 60.52 C ATOM 294 CD1 LEU A 19 -0.750 5.338 -27.304 1.00 4.25 C ATOM 295 CD2 LEU A 19 -1.046 4.731 -29.712 1.00 13.41 C ATOM 0 H LEU A 19 -5.338 5.452 -27.123 1.00 52.01 H new ATOM 0 HA LEU A 19 -3.783 6.733 -29.265 1.00 42.31 H new ATOM 0 HB2 LEU A 19 -3.187 4.970 -27.151 1.00 5.10 H new ATOM 0 HB3 LEU A 19 -3.142 3.969 -28.588 1.00 5.10 H new ATOM 0 HG LEU A 19 -1.687 6.546 -28.789 1.00 60.52 H new ATOM 0 HD11 LEU A 19 0.254 5.694 -27.535 1.00 4.25 H new ATOM 0 HD12 LEU A 19 -1.163 5.924 -26.483 1.00 4.25 H new ATOM 0 HD13 LEU A 19 -0.705 4.288 -27.014 1.00 4.25 H new ATOM 0 HD21 LEU A 19 -0.038 5.094 -29.910 1.00 13.41 H new ATOM 0 HD22 LEU A 19 -1.009 3.667 -29.480 1.00 13.41 H new ATOM 0 HD23 LEU A 19 -1.668 4.889 -30.593 1.00 13.41 H new ATOM 307 N ILE A 20 -5.987 4.394 -29.635 1.00 31.13 N ATOM 308 CA ILE A 20 -6.728 3.606 -30.612 1.00 51.41 C ATOM 309 C ILE A 20 -8.116 4.192 -30.852 1.00 24.13 C ATOM 310 O ILE A 20 -8.738 3.940 -31.883 1.00 5.11 O ATOM 311 CB ILE A 20 -6.872 2.141 -30.161 1.00 74.24 C ATOM 312 CG1 ILE A 20 -5.519 1.588 -29.709 1.00 34.11 C ATOM 313 CG2 ILE A 20 -7.447 1.294 -31.288 1.00 2.54 C ATOM 314 CD1 ILE A 20 -5.587 0.163 -29.205 1.00 2.55 C ATOM 0 H ILE A 20 -6.405 4.413 -28.705 1.00 31.13 H new ATOM 0 HA ILE A 20 -6.158 3.637 -31.540 1.00 51.41 H new ATOM 0 HB ILE A 20 -7.559 2.102 -29.316 1.00 74.24 H new ATOM 0 HG12 ILE A 20 -4.819 1.637 -30.543 1.00 34.11 H new ATOM 0 HG13 ILE A 20 -5.120 2.225 -28.920 1.00 34.11 H new ATOM 0 HG21 ILE A 20 -7.543 0.261 -30.954 1.00 2.54 H new ATOM 0 HG22 ILE A 20 -8.428 1.678 -31.567 1.00 2.54 H new ATOM 0 HG23 ILE A 20 -6.782 1.336 -32.151 1.00 2.54 H new ATOM 0 HD11 ILE A 20 -4.592 -0.164 -28.902 1.00 2.55 H new ATOM 0 HD12 ILE A 20 -6.262 0.111 -28.351 1.00 2.55 H new ATOM 0 HD13 ILE A 20 -5.956 -0.487 -29.999 1.00 2.55 H new ATOM 326 N GLY A 21 -8.595 4.977 -29.891 1.00 62.14 N ATOM 327 CA GLY A 21 -9.905 5.588 -30.018 1.00 31.24 C ATOM 328 C GLY A 21 -9.846 6.959 -30.662 1.00 30.40 C ATOM 329 O GLY A 21 -10.776 7.754 -30.532 1.00 33.50 O ATOM 0 H GLY A 21 -8.099 5.200 -29.028 1.00 62.14 H new ATOM 0 HA2 GLY A 21 -10.549 4.939 -30.611 1.00 31.24 H new ATOM 0 HA3 GLY A 21 -10.360 5.673 -29.031 1.00 31.24 H new ATOM 333 N ALA A 22 -8.748 7.237 -31.358 1.00 34.23 N ATOM 334 CA ALA A 22 -8.572 8.521 -32.025 1.00 23.32 C ATOM 335 C ALA A 22 -8.298 8.333 -33.513 1.00 75.03 C ATOM 336 O ALA A 22 -9.130 8.675 -34.354 1.00 73.24 O ATOM 337 CB ALA A 22 -7.441 9.303 -31.373 1.00 70.12 C ATOM 0 H ALA A 22 -7.968 6.590 -31.474 1.00 34.23 H new ATOM 0 HA ALA A 22 -9.498 9.087 -31.921 1.00 23.32 H new ATOM 0 HB1 ALA A 22 -7.320 10.260 -31.881 1.00 70.12 H new ATOM 0 HB2 ALA A 22 -7.677 9.477 -30.323 1.00 70.12 H new ATOM 0 HB3 ALA A 22 -6.515 8.733 -31.447 1.00 70.12 H new ATOM 343 N ILE A 23 -7.129 7.789 -33.831 1.00 63.03 N ATOM 344 CA ILE A 23 -6.747 7.556 -35.219 1.00 31.04 C ATOM 345 C ILE A 23 -7.703 6.580 -35.895 1.00 75.04 C ATOM 346 O ILE A 23 -7.884 6.615 -37.112 1.00 54.41 O ATOM 347 CB ILE A 23 -5.312 7.007 -35.323 1.00 70.21 C ATOM 348 CG1 ILE A 23 -5.133 5.806 -34.392 1.00 32.10 C ATOM 349 CG2 ILE A 23 -4.303 8.096 -34.992 1.00 23.23 C ATOM 350 CD1 ILE A 23 -4.430 4.636 -35.043 1.00 73.54 C ATOM 0 H ILE A 23 -6.429 7.501 -33.147 1.00 63.03 H new ATOM 0 HA ILE A 23 -6.796 8.519 -35.726 1.00 31.04 H new ATOM 0 HB ILE A 23 -5.138 6.677 -36.347 1.00 70.21 H new ATOM 0 HG12 ILE A 23 -4.566 6.118 -33.515 1.00 32.10 H new ATOM 0 HG13 ILE A 23 -6.112 5.481 -34.040 1.00 32.10 H new ATOM 0 HG21 ILE A 23 -3.293 7.692 -35.070 1.00 23.23 H new ATOM 0 HG22 ILE A 23 -4.418 8.924 -35.692 1.00 23.23 H new ATOM 0 HG23 ILE A 23 -4.473 8.453 -33.976 1.00 23.23 H new ATOM 0 HD11 ILE A 23 -4.338 3.821 -34.325 1.00 73.54 H new ATOM 0 HD12 ILE A 23 -5.007 4.298 -35.903 1.00 73.54 H new ATOM 0 HD13 ILE A 23 -3.437 4.945 -35.371 1.00 73.54 H new ATOM 362 N ALA A 24 -8.315 5.710 -35.098 1.00 2.20 N ATOM 363 CA ALA A 24 -9.256 4.727 -35.619 1.00 71.21 C ATOM 364 C ALA A 24 -8.610 3.868 -36.701 1.00 10.01 C ATOM 365 O ALA A 24 -8.886 4.015 -37.892 1.00 11.43 O ATOM 366 CB ALA A 24 -10.496 5.420 -36.163 1.00 53.15 C ATOM 0 H ALA A 24 -8.176 5.666 -34.089 1.00 2.20 H new ATOM 0 HA ALA A 24 -9.550 4.072 -34.799 1.00 71.21 H new ATOM 0 HB1 ALA A 24 -11.190 4.674 -36.549 1.00 53.15 H new ATOM 0 HB2 ALA A 24 -10.977 5.985 -35.364 1.00 53.15 H new ATOM 0 HB3 ALA A 24 -10.210 6.099 -36.966 1.00 53.15 H new ATOM 372 N PRO A 25 -7.728 2.949 -36.280 1.00 53.11 N ATOM 373 CA PRO A 25 -7.024 2.049 -37.198 1.00 75.50 C ATOM 374 C PRO A 25 -7.955 1.013 -37.821 1.00 45.22 C ATOM 375 O PRO A 25 -7.643 0.429 -38.859 1.00 74.51 O ATOM 376 CB PRO A 25 -5.989 1.366 -36.301 1.00 20.11 C ATOM 377 CG PRO A 25 -6.571 1.433 -34.931 1.00 52.42 C ATOM 378 CD PRO A 25 -7.351 2.718 -34.876 1.00 21.04 C ATOM 0 HA PRO A 25 -6.589 2.585 -38.042 1.00 75.50 H new ATOM 0 HB2 PRO A 25 -5.818 0.334 -36.608 1.00 20.11 H new ATOM 0 HB3 PRO A 25 -5.027 1.876 -36.348 1.00 20.11 H new ATOM 0 HG2 PRO A 25 -7.216 0.576 -34.739 1.00 52.42 H new ATOM 0 HG3 PRO A 25 -5.788 1.419 -34.173 1.00 52.42 H new ATOM 0 HD2 PRO A 25 -8.227 2.629 -34.234 1.00 21.04 H new ATOM 0 HD3 PRO A 25 -6.749 3.537 -34.482 1.00 21.04 H new ATOM 386 N LYS A 26 -9.098 0.791 -37.182 1.00 21.11 N ATOM 387 CA LYS A 26 -10.075 -0.173 -37.674 1.00 13.22 C ATOM 388 C LYS A 26 -11.470 0.150 -37.147 1.00 21.53 C ATOM 389 O LYS A 26 -12.336 -0.723 -37.079 1.00 54.42 O ATOM 390 CB LYS A 26 -9.677 -1.591 -37.259 1.00 60.02 C ATOM 391 CG LYS A 26 -9.331 -2.493 -38.431 1.00 53.14 C ATOM 392 CD LYS A 26 -8.241 -3.487 -38.068 1.00 3.52 C ATOM 393 CE LYS A 26 -7.101 -3.457 -39.075 1.00 54.01 C ATOM 394 NZ LYS A 26 -6.552 -4.817 -39.331 1.00 70.22 N ATOM 0 H LYS A 26 -9.371 1.266 -36.322 1.00 21.11 H new ATOM 0 HA LYS A 26 -10.093 -0.112 -38.762 1.00 13.22 H new ATOM 0 HB2 LYS A 26 -8.820 -1.537 -36.588 1.00 60.02 H new ATOM 0 HB3 LYS A 26 -10.496 -2.039 -36.696 1.00 60.02 H new ATOM 0 HG2 LYS A 26 -10.223 -3.031 -38.753 1.00 53.14 H new ATOM 0 HG3 LYS A 26 -9.004 -1.885 -39.275 1.00 53.14 H new ATOM 0 HD2 LYS A 26 -7.856 -3.259 -37.074 1.00 3.52 H new ATOM 0 HD3 LYS A 26 -8.663 -4.491 -38.024 1.00 3.52 H new ATOM 0 HE2 LYS A 26 -7.455 -3.026 -40.012 1.00 54.01 H new ATOM 0 HE3 LYS A 26 -6.307 -2.808 -38.705 1.00 54.01 H new ATOM 0 HZ1 LYS A 26 -5.777 -4.754 -40.022 1.00 70.22 H new ATOM 0 HZ2 LYS A 26 -6.191 -5.219 -38.442 1.00 70.22 H new ATOM 0 HZ3 LYS A 26 -7.303 -5.429 -39.708 1.00 70.22 H new ATOM 408 N LYS A 27 -11.681 1.408 -36.775 1.00 60.34 N ATOM 409 CA LYS A 27 -12.971 1.847 -36.257 1.00 31.21 C ATOM 410 C LYS A 27 -13.824 2.456 -37.365 1.00 42.40 C ATOM 411 O LYS A 27 -13.428 2.467 -38.531 1.00 54.40 O ATOM 412 CB LYS A 27 -12.772 2.866 -35.133 1.00 30.12 C ATOM 413 CG LYS A 27 -11.671 2.488 -34.157 1.00 33.22 C ATOM 414 CD LYS A 27 -12.022 1.229 -33.381 1.00 61.04 C ATOM 415 CE LYS A 27 -10.877 0.228 -33.396 1.00 43.14 C ATOM 416 NZ LYS A 27 -11.049 -0.828 -32.361 1.00 34.02 N ATOM 0 H LYS A 27 -10.974 2.142 -36.823 1.00 60.34 H new ATOM 0 HA LYS A 27 -13.491 0.975 -35.861 1.00 31.21 H new ATOM 0 HB2 LYS A 27 -12.540 3.837 -35.571 1.00 30.12 H new ATOM 0 HB3 LYS A 27 -13.708 2.978 -34.586 1.00 30.12 H new ATOM 0 HG2 LYS A 27 -10.739 2.334 -34.701 1.00 33.22 H new ATOM 0 HG3 LYS A 27 -11.502 3.310 -33.461 1.00 33.22 H new ATOM 0 HD2 LYS A 27 -12.264 1.491 -32.351 1.00 61.04 H new ATOM 0 HD3 LYS A 27 -12.913 0.771 -33.812 1.00 61.04 H new ATOM 0 HE2 LYS A 27 -10.813 -0.236 -34.380 1.00 43.14 H new ATOM 0 HE3 LYS A 27 -9.935 0.751 -33.228 1.00 43.14 H new ATOM 0 HZ1 LYS A 27 -10.248 -1.490 -32.404 1.00 34.02 H new ATOM 0 HZ2 LYS A 27 -11.085 -0.388 -31.419 1.00 34.02 H new ATOM 0 HZ3 LYS A 27 -11.935 -1.344 -32.536 1.00 34.02 H new TER 430 LYS A 27