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+ 157:sc= -0.0239 (180deg=-0.352) USER MOD Single : A 1 LYS NZ :NH3+ -124:sc= -0.0285 (180deg=-0.0321) 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 -5.212 -1.476 -0.710 1.00 2.33 N ATOM 2 CA LYS A 1 -3.998 -1.058 -1.401 1.00 24.34 C ATOM 3 C LYS A 1 -4.331 -0.203 -2.618 1.00 54.54 C ATOM 4 O LYS A 1 -3.767 -0.391 -3.696 1.00 43.32 O ATOM 5 CB LYS A 1 -3.185 -2.282 -1.831 1.00 1.40 C ATOM 6 CG LYS A 1 -3.959 -3.248 -2.711 1.00 15.35 C ATOM 7 CD LYS A 1 -4.121 -4.603 -2.042 1.00 54.24 C ATOM 8 CE LYS A 1 -2.921 -5.500 -2.304 1.00 13.03 C ATOM 9 NZ LYS A 1 -1.961 -5.486 -1.166 1.00 65.50 N ATOM 0 H1 LYS A 1 -5.018 -2.334 -0.155 1.00 2.33 H new ATOM 0 H2 LYS A 1 -5.529 -0.716 -0.074 1.00 2.33 H new ATOM 0 H3 LYS A 1 -5.957 -1.677 -1.407 1.00 2.33 H new ATOM 0 HA LYS A 1 -3.405 -0.459 -0.710 1.00 24.34 H new ATOM 0 HB2 LYS A 1 -2.297 -1.948 -2.367 1.00 1.40 H new ATOM 0 HB3 LYS A 1 -2.841 -2.810 -0.942 1.00 1.40 H new ATOM 0 HG2 LYS A 1 -4.941 -2.831 -2.934 1.00 15.35 H new ATOM 0 HG3 LYS A 1 -3.441 -3.370 -3.662 1.00 15.35 H new ATOM 0 HD2 LYS A 1 -4.248 -4.467 -0.968 1.00 54.24 H new ATOM 0 HD3 LYS A 1 -5.026 -5.086 -2.411 1.00 54.24 H new ATOM 0 HE2 LYS A 1 -3.262 -6.520 -2.480 1.00 13.03 H new ATOM 0 HE3 LYS A 1 -2.414 -5.173 -3.211 1.00 13.03 H new ATOM 0 HZ1 LYS A 1 -1.020 -5.208 -1.509 1.00 65.50 H new ATOM 0 HZ2 LYS A 1 -2.283 -4.805 -0.449 1.00 65.50 H new ATOM 0 HZ3 LYS A 1 -1.909 -6.435 -0.744 1.00 65.50 H new ATOM 23 N LYS A 2 -5.251 0.739 -2.440 1.00 14.33 N ATOM 24 CA LYS A 2 -5.659 1.627 -3.522 1.00 60.35 C ATOM 25 C LYS A 2 -4.547 2.613 -3.865 1.00 52.13 C ATOM 26 O LYS A 2 -4.537 3.201 -4.948 1.00 23.13 O ATOM 27 CB LYS A 2 -6.929 2.388 -3.135 1.00 61.31 C ATOM 28 CG LYS A 2 -7.603 3.082 -4.306 1.00 3.31 C ATOM 29 CD LYS A 2 -9.012 3.527 -3.954 1.00 54.11 C ATOM 30 CE LYS A 2 -9.803 3.909 -5.196 1.00 45.43 C ATOM 31 NZ LYS A 2 -9.859 5.385 -5.385 1.00 14.50 N ATOM 0 H LYS A 2 -5.729 0.907 -1.555 1.00 14.33 H new ATOM 0 HA LYS A 2 -5.863 1.016 -4.401 1.00 60.35 H new ATOM 0 HB2 LYS A 2 -7.635 1.693 -2.680 1.00 61.31 H new ATOM 0 HB3 LYS A 2 -6.681 3.131 -2.377 1.00 61.31 H new ATOM 0 HG2 LYS A 2 -7.012 3.947 -4.607 1.00 3.31 H new ATOM 0 HG3 LYS A 2 -7.637 2.406 -5.160 1.00 3.31 H new ATOM 0 HD2 LYS A 2 -9.527 2.724 -3.426 1.00 54.11 H new ATOM 0 HD3 LYS A 2 -8.967 4.378 -3.274 1.00 54.11 H new ATOM 0 HE2 LYS A 2 -9.348 3.448 -6.073 1.00 45.43 H new ATOM 0 HE3 LYS A 2 -10.816 3.514 -5.117 1.00 45.43 H new ATOM 0 HZ1 LYS A 2 -10.406 5.605 -6.241 1.00 14.50 H new ATOM 0 HZ2 LYS A 2 -10.316 5.824 -4.560 1.00 14.50 H new ATOM 0 HZ3 LYS A 2 -8.894 5.759 -5.486 1.00 14.50 H new ATOM 45 N LEU A 3 -3.612 2.789 -2.938 1.00 53.21 N ATOM 46 CA LEU A 3 -2.494 3.704 -3.143 1.00 32.41 C ATOM 47 C LEU A 3 -2.987 5.138 -3.309 1.00 70.42 C ATOM 48 O LEU A 3 -4.182 5.378 -3.481 1.00 60.23 O ATOM 49 CB LEU A 3 -1.685 3.285 -4.372 1.00 35.52 C ATOM 50 CG LEU A 3 -0.181 3.549 -4.307 1.00 62.12 C ATOM 51 CD1 LEU A 3 0.442 2.804 -3.137 1.00 2.34 C ATOM 52 CD2 LEU A 3 0.488 3.147 -5.614 1.00 11.31 C ATOM 0 H LEU A 3 -3.606 2.310 -2.037 1.00 53.21 H new ATOM 0 HA LEU A 3 -1.854 3.659 -2.262 1.00 32.41 H new ATOM 0 HB2 LEU A 3 -1.840 2.219 -4.538 1.00 35.52 H new ATOM 0 HB3 LEU A 3 -2.088 3.804 -5.242 1.00 35.52 H new ATOM 0 HG LEU A 3 -0.026 4.617 -4.155 1.00 62.12 H new ATOM 0 HD11 LEU A 3 1.513 3.004 -3.107 1.00 2.34 H new ATOM 0 HD12 LEU A 3 -0.016 3.140 -2.207 1.00 2.34 H new ATOM 0 HD13 LEU A 3 0.276 1.733 -3.258 1.00 2.34 H new ATOM 0 HD21 LEU A 3 1.559 3.342 -5.550 1.00 11.31 H new ATOM 0 HD22 LEU A 3 0.323 2.085 -5.796 1.00 11.31 H new ATOM 0 HD23 LEU A 3 0.062 3.726 -6.434 1.00 11.31 H new ATOM 64 N SER A 4 -2.058 6.087 -3.259 1.00 20.24 N ATOM 65 CA SER A 4 -2.398 7.498 -3.402 1.00 21.50 C ATOM 66 C SER A 4 -1.140 8.361 -3.411 1.00 52.22 C ATOM 67 O SER A 4 -0.025 7.854 -3.289 1.00 61.30 O ATOM 68 CB SER A 4 -3.325 7.938 -2.267 1.00 43.54 C ATOM 69 OG SER A 4 -4.215 8.952 -2.701 1.00 3.42 O ATOM 0 H SER A 4 -1.064 5.905 -3.121 1.00 20.24 H new ATOM 0 HA SER A 4 -2.914 7.628 -4.353 1.00 21.50 H new ATOM 0 HB2 SER A 4 -3.893 7.081 -1.904 1.00 43.54 H new ATOM 0 HB3 SER A 4 -2.731 8.304 -1.429 1.00 43.54 H new ATOM 0 HG SER A 4 -4.798 9.215 -1.959 1.00 3.42 H new ATOM 75 N ILE A 5 -1.329 9.668 -3.557 1.00 41.31 N ATOM 76 CA ILE A 5 -0.211 10.603 -3.581 1.00 63.04 C ATOM 77 C ILE A 5 0.356 10.819 -2.182 1.00 72.12 C ATOM 78 O ILE A 5 1.373 11.490 -2.010 1.00 4.21 O ATOM 79 CB ILE A 5 -0.627 11.964 -4.170 1.00 72.10 C ATOM 80 CG1 ILE A 5 -1.824 12.531 -3.404 1.00 31.32 C ATOM 81 CG2 ILE A 5 -0.956 11.823 -5.649 1.00 35.14 C ATOM 82 CD1 ILE A 5 -1.625 13.957 -2.942 1.00 12.33 C ATOM 0 H ILE A 5 -2.246 10.103 -3.660 1.00 41.31 H new ATOM 0 HA ILE A 5 0.556 10.161 -4.217 1.00 63.04 H new ATOM 0 HB ILE A 5 0.207 12.658 -4.068 1.00 72.10 H new ATOM 0 HG12 ILE A 5 -2.708 12.484 -4.040 1.00 31.32 H new ATOM 0 HG13 ILE A 5 -2.022 11.901 -2.537 1.00 31.32 H new ATOM 0 HG21 ILE A 5 -1.248 12.793 -6.051 1.00 35.14 H new ATOM 0 HG22 ILE A 5 -0.079 11.458 -6.184 1.00 35.14 H new ATOM 0 HG23 ILE A 5 -1.777 11.117 -5.773 1.00 35.14 H new ATOM 0 HD11 ILE A 5 -2.513 14.293 -2.407 1.00 12.33 H new ATOM 0 HD12 ILE A 5 -0.761 14.008 -2.280 1.00 12.33 H new ATOM 0 HD13 ILE A 5 -1.458 14.600 -3.806 1.00 12.33 H new ATOM 94 N TYR A 6 -0.309 10.244 -1.186 1.00 3.21 N ATOM 95 CA TYR A 6 0.128 10.374 0.199 1.00 31.02 C ATOM 96 C TYR A 6 0.811 9.096 0.677 1.00 1.30 C ATOM 97 O TYR A 6 1.539 9.103 1.669 1.00 44.22 O ATOM 98 CB TYR A 6 -1.063 10.698 1.103 1.00 21.51 C ATOM 99 CG TYR A 6 -0.715 11.605 2.261 1.00 1.41 C ATOM 100 CD1 TYR A 6 -0.072 11.110 3.389 1.00 61.22 C ATOM 101 CD2 TYR A 6 -1.030 12.958 2.228 1.00 1.12 C ATOM 102 CE1 TYR A 6 0.247 11.935 4.450 1.00 44.24 C ATOM 103 CE2 TYR A 6 -0.713 13.791 3.284 1.00 52.24 C ATOM 104 CZ TYR A 6 -0.075 13.275 4.392 1.00 2.11 C ATOM 105 OH TYR A 6 0.241 14.101 5.446 1.00 1.41 O ATOM 0 H TYR A 6 -1.152 9.684 -1.312 1.00 3.21 H new ATOM 0 HA TYR A 6 0.848 11.191 0.251 1.00 31.02 H new ATOM 0 HB2 TYR A 6 -1.844 11.169 0.506 1.00 21.51 H new ATOM 0 HB3 TYR A 6 -1.476 9.768 1.493 1.00 21.51 H new ATOM 0 HD1 TYR A 6 0.183 10.062 3.437 1.00 61.22 H new ATOM 0 HD2 TYR A 6 -1.531 13.365 1.362 1.00 1.12 H new ATOM 0 HE1 TYR A 6 0.746 11.533 5.320 1.00 44.24 H new ATOM 0 HE2 TYR A 6 -0.964 14.841 3.242 1.00 52.24 H new ATOM 0 HH TYR A 6 -0.053 15.014 5.246 1.00 1.41 H new ATOM 115 N GLU A 7 0.570 8.001 -0.037 1.00 50.33 N ATOM 116 CA GLU A 7 1.162 6.716 0.313 1.00 34.45 C ATOM 117 C GLU A 7 2.345 6.395 -0.595 1.00 51.12 C ATOM 118 O GLU A 7 3.362 5.867 -0.145 1.00 34.31 O ATOM 119 CB GLU A 7 0.115 5.604 0.217 1.00 74.12 C ATOM 120 CG GLU A 7 -1.219 5.967 0.848 1.00 1.22 C ATOM 121 CD GLU A 7 -1.788 4.846 1.696 1.00 63.00 C ATOM 122 OE1 GLU A 7 -2.353 3.894 1.118 1.00 51.22 O ATOM 123 OE2 GLU A 7 -1.668 4.920 2.937 1.00 42.14 O ATOM 0 H GLU A 7 -0.031 7.978 -0.861 1.00 50.33 H new ATOM 0 HA GLU A 7 1.522 6.779 1.340 1.00 34.45 H new ATOM 0 HB2 GLU A 7 -0.045 5.357 -0.832 1.00 74.12 H new ATOM 0 HB3 GLU A 7 0.504 4.708 0.700 1.00 74.12 H new ATOM 0 HG2 GLU A 7 -1.095 6.857 1.465 1.00 1.22 H new ATOM 0 HG3 GLU A 7 -1.931 6.221 0.063 1.00 1.22 H new ATOM 130 N ARG A 8 2.204 6.718 -1.877 1.00 11.34 N ATOM 131 CA ARG A 8 3.260 6.464 -2.849 1.00 74.33 C ATOM 132 C ARG A 8 4.401 7.463 -2.687 1.00 23.12 C ATOM 133 O ARG A 8 5.561 7.145 -2.951 1.00 30.14 O ATOM 134 CB ARG A 8 2.701 6.538 -4.271 1.00 52.44 C ATOM 135 CG ARG A 8 2.464 7.958 -4.759 1.00 14.52 C ATOM 136 CD ARG A 8 3.670 8.498 -5.512 1.00 33.22 C ATOM 137 NE ARG A 8 3.300 9.550 -6.455 1.00 5.02 N ATOM 138 CZ ARG A 8 4.118 10.017 -7.392 1.00 1.44 C ATOM 139 NH1 ARG A 8 5.345 9.528 -7.510 1.00 74.20 N ATOM 140 NH2 ARG A 8 3.709 10.976 -8.213 1.00 2.23 N ATOM 0 H ARG A 8 1.369 7.156 -2.266 1.00 11.34 H new ATOM 0 HA ARG A 8 3.650 5.462 -2.670 1.00 74.33 H new ATOM 0 HB2 ARG A 8 3.393 6.040 -4.951 1.00 52.44 H new ATOM 0 HB3 ARG A 8 1.761 5.987 -4.312 1.00 52.44 H new ATOM 0 HG2 ARG A 8 1.589 7.979 -5.409 1.00 14.52 H new ATOM 0 HG3 ARG A 8 2.246 8.604 -3.909 1.00 14.52 H new ATOM 0 HD2 ARG A 8 4.397 8.889 -4.800 1.00 33.22 H new ATOM 0 HD3 ARG A 8 4.156 7.684 -6.050 1.00 33.22 H new ATOM 0 HE ARG A 8 2.363 9.948 -6.391 1.00 5.02 H new ATOM 0 HH11 ARG A 8 5.663 8.791 -6.880 1.00 74.20 H new ATOM 0 HH12 ARG A 8 5.971 9.889 -8.230 1.00 74.20 H new ATOM 0 HH21 ARG A 8 2.766 11.355 -8.125 1.00 2.23 H new ATOM 0 HH22 ARG A 8 4.337 11.334 -8.932 1.00 2.23 H new ATOM 154 N VAL A 9 4.064 8.673 -2.251 1.00 65.22 N ATOM 155 CA VAL A 9 5.061 9.719 -2.053 1.00 33.31 C ATOM 156 C VAL A 9 5.725 9.593 -0.686 1.00 54.22 C ATOM 157 O VAL A 9 6.778 10.180 -0.440 1.00 51.13 O ATOM 158 CB VAL A 9 4.436 11.121 -2.181 1.00 71.41 C ATOM 159 CG1 VAL A 9 5.479 12.196 -1.919 1.00 51.30 C ATOM 160 CG2 VAL A 9 3.807 11.300 -3.555 1.00 30.44 C ATOM 0 H VAL A 9 3.109 8.953 -2.028 1.00 65.22 H new ATOM 0 HA VAL A 9 5.813 9.592 -2.832 1.00 33.31 H new ATOM 0 HB VAL A 9 3.651 11.220 -1.431 1.00 71.41 H new ATOM 0 HG11 VAL A 9 5.019 13.180 -2.014 1.00 51.30 H new ATOM 0 HG12 VAL A 9 5.878 12.078 -0.912 1.00 51.30 H new ATOM 0 HG13 VAL A 9 6.288 12.102 -2.643 1.00 51.30 H new ATOM 0 HG21 VAL A 9 3.370 12.296 -3.628 1.00 30.44 H new ATOM 0 HG22 VAL A 9 4.571 11.182 -4.323 1.00 30.44 H new ATOM 0 HG23 VAL A 9 3.028 10.551 -3.699 1.00 30.44 H new ATOM 170 N ALA A 10 5.101 8.823 0.200 1.00 43.41 N ATOM 171 CA ALA A 10 5.633 8.618 1.541 1.00 11.45 C ATOM 172 C ALA A 10 6.334 7.269 1.654 1.00 71.10 C ATOM 173 O ALA A 10 7.205 7.079 2.504 1.00 32.02 O ATOM 174 CB ALA A 10 4.519 8.724 2.572 1.00 11.24 C ATOM 0 H ALA A 10 4.227 8.331 0.013 1.00 43.41 H new ATOM 0 HA ALA A 10 6.370 9.398 1.736 1.00 11.45 H new ATOM 0 HB1 ALA A 10 4.930 8.569 3.569 1.00 11.24 H new ATOM 0 HB2 ALA A 10 4.065 9.713 2.517 1.00 11.24 H new ATOM 0 HB3 ALA A 10 3.763 7.966 2.370 1.00 11.24 H new ATOM 180 N LEU A 11 5.949 6.334 0.792 1.00 10.03 N ATOM 181 CA LEU A 11 6.541 5.001 0.795 1.00 34.53 C ATOM 182 C LEU A 11 7.791 4.958 -0.077 1.00 22.32 C ATOM 183 O LEU A 11 8.668 4.116 0.118 1.00 23.12 O ATOM 184 CB LEU A 11 5.525 3.969 0.301 1.00 54.32 C ATOM 185 CG LEU A 11 4.424 3.583 1.290 1.00 4.31 C ATOM 186 CD1 LEU A 11 3.275 2.898 0.569 1.00 75.43 C ATOM 187 CD2 LEU A 11 4.982 2.684 2.384 1.00 41.22 C ATOM 0 H LEU A 11 5.230 6.474 0.082 1.00 10.03 H new ATOM 0 HA LEU A 11 6.826 4.760 1.819 1.00 34.53 H new ATOM 0 HB2 LEU A 11 5.054 4.356 -0.603 1.00 54.32 H new ATOM 0 HB3 LEU A 11 6.064 3.065 0.017 1.00 54.32 H new ATOM 0 HG LEU A 11 4.043 4.493 1.754 1.00 4.31 H new ATOM 0 HD11 LEU A 11 2.501 2.631 1.289 1.00 75.43 H new ATOM 0 HD12 LEU A 11 2.858 3.575 -0.177 1.00 75.43 H new ATOM 0 HD13 LEU A 11 3.640 1.996 0.077 1.00 75.43 H new ATOM 0 HD21 LEU A 11 4.185 2.419 3.079 1.00 41.22 H new ATOM 0 HD22 LEU A 11 5.390 1.777 1.937 1.00 41.22 H new ATOM 0 HD23 LEU A 11 5.771 3.211 2.921 1.00 41.22 H new ATOM 199 N PHE A 12 7.868 5.872 -1.038 1.00 13.20 N ATOM 200 CA PHE A 12 9.012 5.940 -1.940 1.00 32.15 C ATOM 201 C PHE A 12 10.073 6.896 -1.401 1.00 74.33 C ATOM 202 O PHE A 12 11.257 6.761 -1.705 1.00 70.04 O ATOM 203 CB PHE A 12 8.565 6.388 -3.332 1.00 53.44 C ATOM 204 CG PHE A 12 7.936 5.291 -4.142 1.00 71.14 C ATOM 205 CD1 PHE A 12 6.808 4.631 -3.682 1.00 14.41 C ATOM 206 CD2 PHE A 12 8.473 4.919 -5.364 1.00 54.14 C ATOM 207 CE1 PHE A 12 6.228 3.621 -4.425 1.00 33.30 C ATOM 208 CE2 PHE A 12 7.897 3.909 -6.112 1.00 54.32 C ATOM 209 CZ PHE A 12 6.772 3.260 -5.642 1.00 40.01 C ATOM 0 H PHE A 12 7.151 6.577 -1.213 1.00 13.20 H new ATOM 0 HA PHE A 12 9.448 4.943 -2.010 1.00 32.15 H new ATOM 0 HB2 PHE A 12 7.853 7.207 -3.230 1.00 53.44 H new ATOM 0 HB3 PHE A 12 9.426 6.780 -3.873 1.00 53.44 H new ATOM 0 HD1 PHE A 12 6.377 4.909 -2.732 1.00 14.41 H new ATOM 0 HD2 PHE A 12 9.352 5.424 -5.737 1.00 54.14 H new ATOM 0 HE1 PHE A 12 5.349 3.114 -4.054 1.00 33.30 H new ATOM 0 HE2 PHE A 12 8.326 3.628 -7.062 1.00 54.32 H new ATOM 0 HZ PHE A 12 6.319 2.472 -6.225 1.00 40.01 H new ATOM 219 N GLY A 13 9.637 7.863 -0.599 1.00 62.14 N ATOM 220 CA GLY A 13 10.561 8.828 -0.032 1.00 34.11 C ATOM 221 C GLY A 13 11.194 8.337 1.255 1.00 14.20 C ATOM 222 O GLY A 13 12.212 8.869 1.697 1.00 41.22 O ATOM 0 H GLY A 13 8.661 7.995 -0.332 1.00 62.14 H new ATOM 0 HA2 GLY A 13 11.344 9.047 -0.758 1.00 34.11 H new ATOM 0 HA3 GLY A 13 10.034 9.762 0.159 1.00 34.11 H new ATOM 226 N VAL A 14 10.588 7.320 1.860 1.00 25.11 N ATOM 227 CA VAL A 14 11.099 6.758 3.105 1.00 72.43 C ATOM 228 C VAL A 14 11.744 5.397 2.869 1.00 63.31 C ATOM 229 O VAL A 14 12.594 4.958 3.645 1.00 64.33 O ATOM 230 CB VAL A 14 9.981 6.608 4.153 1.00 14.43 C ATOM 231 CG1 VAL A 14 10.526 5.991 5.432 1.00 43.10 C ATOM 232 CG2 VAL A 14 9.333 7.955 4.436 1.00 13.40 C ATOM 0 H VAL A 14 9.743 6.869 1.509 1.00 25.11 H new ATOM 0 HA VAL A 14 11.850 7.453 3.482 1.00 72.43 H new ATOM 0 HB VAL A 14 9.219 5.940 3.752 1.00 14.43 H new ATOM 0 HG11 VAL A 14 9.721 5.893 6.160 1.00 43.10 H new ATOM 0 HG12 VAL A 14 10.939 5.006 5.214 1.00 43.10 H new ATOM 0 HG13 VAL A 14 11.309 6.631 5.840 1.00 43.10 H new ATOM 0 HG21 VAL A 14 8.545 7.831 5.179 1.00 13.40 H new ATOM 0 HG22 VAL A 14 10.084 8.647 4.816 1.00 13.40 H new ATOM 0 HG23 VAL A 14 8.905 8.353 3.516 1.00 13.40 H new ATOM 242 N LEU A 15 11.336 4.733 1.793 1.00 31.02 N ATOM 243 CA LEU A 15 11.875 3.421 1.454 1.00 72.44 C ATOM 244 C LEU A 15 12.745 3.496 0.203 1.00 3.33 C ATOM 245 O LEU A 15 13.626 2.663 -0.004 1.00 21.34 O ATOM 246 CB LEU A 15 10.737 2.421 1.237 1.00 24.22 C ATOM 247 CG LEU A 15 10.925 1.043 1.873 1.00 62.34 C ATOM 248 CD1 LEU A 15 10.822 1.135 3.387 1.00 30.41 C ATOM 249 CD2 LEU A 15 9.901 0.059 1.325 1.00 24.01 C ATOM 0 H LEU A 15 10.634 5.082 1.141 1.00 31.02 H new ATOM 0 HA LEU A 15 12.494 3.084 2.286 1.00 72.44 H new ATOM 0 HB2 LEU A 15 9.817 2.857 1.627 1.00 24.22 H new ATOM 0 HB3 LEU A 15 10.596 2.288 0.164 1.00 24.22 H new ATOM 0 HG LEU A 15 11.921 0.680 1.619 1.00 62.34 H new ATOM 0 HD11 LEU A 15 10.958 0.145 3.822 1.00 30.41 H new ATOM 0 HD12 LEU A 15 11.594 1.806 3.764 1.00 30.41 H new ATOM 0 HD13 LEU A 15 9.840 1.520 3.662 1.00 30.41 H new ATOM 0 HD21 LEU A 15 10.049 -0.916 1.788 1.00 24.01 H new ATOM 0 HD22 LEU A 15 8.896 0.418 1.548 1.00 24.01 H new ATOM 0 HD23 LEU A 15 10.023 -0.030 0.246 1.00 24.01 H new ATOM 261 N GLY A 16 12.493 4.504 -0.627 1.00 62.32 N ATOM 262 CA GLY A 16 13.264 4.671 -1.846 1.00 14.04 C ATOM 263 C GLY A 16 14.296 5.775 -1.732 1.00 13.31 C ATOM 264 O GLY A 16 14.961 6.115 -2.710 1.00 1.23 O ATOM 0 H GLY A 16 11.770 5.207 -0.477 1.00 62.32 H new ATOM 0 HA2 GLY A 16 13.765 3.733 -2.087 1.00 14.04 H new ATOM 0 HA3 GLY A 16 12.588 4.893 -2.672 1.00 14.04 H new ATOM 268 N ALA A 17 14.428 6.338 -0.535 1.00 45.13 N ATOM 269 CA ALA A 17 15.387 7.410 -0.297 1.00 40.14 C ATOM 270 C ALA A 17 16.438 6.990 0.725 1.00 52.22 C ATOM 271 O ALA A 17 17.567 7.480 0.705 1.00 33.34 O ATOM 272 CB ALA A 17 14.668 8.667 0.168 1.00 12.43 C ATOM 0 H ALA A 17 13.883 6.070 0.284 1.00 45.13 H new ATOM 0 HA ALA A 17 15.897 7.623 -1.236 1.00 40.14 H new ATOM 0 HB1 ALA A 17 15.396 9.459 0.342 1.00 12.43 H new ATOM 0 HB2 ALA A 17 13.961 8.986 -0.598 1.00 12.43 H new ATOM 0 HB3 ALA A 17 14.131 8.458 1.093 1.00 12.43 H new ATOM 278 N ALA A 18 16.059 6.081 1.617 1.00 14.10 N ATOM 279 CA ALA A 18 16.969 5.595 2.646 1.00 20.32 C ATOM 280 C ALA A 18 17.335 4.133 2.409 1.00 12.45 C ATOM 281 O ALA A 18 17.563 3.379 3.356 1.00 71.41 O ATOM 282 CB ALA A 18 16.349 5.769 4.025 1.00 71.04 C ATOM 0 H ALA A 18 15.128 5.666 1.648 1.00 14.10 H new ATOM 0 HA ALA A 18 17.884 6.185 2.595 1.00 20.32 H new ATOM 0 HB1 ALA A 18 17.040 5.402 4.784 1.00 71.04 H new ATOM 0 HB2 ALA A 18 16.144 6.825 4.201 1.00 71.04 H new ATOM 0 HB3 ALA A 18 15.418 5.205 4.079 1.00 71.04 H new ATOM 288 N LEU A 19 17.388 3.740 1.142 1.00 63.31 N ATOM 289 CA LEU A 19 17.726 2.367 0.781 1.00 50.34 C ATOM 290 C LEU A 19 18.438 2.319 -0.567 1.00 61.44 C ATOM 291 O LEU A 19 19.547 1.793 -0.676 1.00 55.31 O ATOM 292 CB LEU A 19 16.463 1.506 0.734 1.00 32.33 C ATOM 293 CG LEU A 19 16.671 0.027 0.405 1.00 55.15 C ATOM 294 CD1 LEU A 19 16.557 -0.821 1.662 1.00 62.24 C ATOM 295 CD2 LEU A 19 15.667 -0.432 -0.643 1.00 53.21 C ATOM 0 H LEU A 19 17.202 4.352 0.347 1.00 63.31 H new ATOM 0 HA LEU A 19 18.399 1.972 1.542 1.00 50.34 H new ATOM 0 HB2 LEU A 19 15.964 1.576 1.700 1.00 32.33 H new ATOM 0 HB3 LEU A 19 15.785 1.931 -0.007 1.00 32.33 H new ATOM 0 HG LEU A 19 17.674 -0.097 -0.002 1.00 55.15 H new ATOM 0 HD11 LEU A 19 16.708 -1.870 1.408 1.00 62.24 H new ATOM 0 HD12 LEU A 19 17.314 -0.509 2.381 1.00 62.24 H new ATOM 0 HD13 LEU A 19 15.567 -0.692 2.099 1.00 62.24 H new ATOM 0 HD21 LEU A 19 15.829 -1.487 -0.865 1.00 53.21 H new ATOM 0 HD22 LEU A 19 14.655 -0.293 -0.263 1.00 53.21 H new ATOM 0 HD23 LEU A 19 15.797 0.155 -1.553 1.00 53.21 H new ATOM 307 N ILE A 20 17.795 2.871 -1.591 1.00 22.04 N ATOM 308 CA ILE A 20 18.369 2.893 -2.930 1.00 51.24 C ATOM 309 C ILE A 20 19.754 3.532 -2.925 1.00 34.11 C ATOM 310 O ILE A 20 20.572 3.272 -3.806 1.00 22.23 O ATOM 311 CB ILE A 20 17.467 3.659 -3.916 1.00 72.34 C ATOM 312 CG1 ILE A 20 16.062 3.052 -3.933 1.00 2.23 C ATOM 313 CG2 ILE A 20 18.073 3.642 -5.312 1.00 22.33 C ATOM 314 CD1 ILE A 20 15.083 3.820 -4.793 1.00 34.51 C ATOM 0 H ILE A 20 16.877 3.309 -1.518 1.00 22.04 H new ATOM 0 HA ILE A 20 18.451 1.856 -3.255 1.00 51.24 H new ATOM 0 HB ILE A 20 17.392 4.695 -3.586 1.00 72.34 H new ATOM 0 HG12 ILE A 20 16.123 2.025 -4.294 1.00 2.23 H new ATOM 0 HG13 ILE A 20 15.681 3.009 -2.913 1.00 2.23 H new ATOM 0 HG21 ILE A 20 17.424 4.187 -5.997 1.00 22.33 H new ATOM 0 HG22 ILE A 20 19.055 4.115 -5.288 1.00 22.33 H new ATOM 0 HG23 ILE A 20 18.175 2.611 -5.652 1.00 22.33 H new ATOM 0 HD11 ILE A 20 14.108 3.333 -4.758 1.00 34.51 H new ATOM 0 HD12 ILE A 20 14.993 4.840 -4.419 1.00 34.51 H new ATOM 0 HD13 ILE A 20 15.441 3.841 -5.822 1.00 34.51 H new ATOM 326 N GLY A 21 20.010 4.369 -1.924 1.00 34.21 N ATOM 327 CA GLY A 21 21.297 5.031 -1.821 1.00 61.50 C ATOM 328 C GLY A 21 22.308 4.214 -1.041 1.00 61.31 C ATOM 329 O GLY A 21 23.345 4.730 -0.625 1.00 14.14 O ATOM 0 H GLY A 21 19.349 4.600 -1.183 1.00 34.21 H new ATOM 0 HA2 GLY A 21 21.684 5.224 -2.822 1.00 61.50 H new ATOM 0 HA3 GLY A 21 21.166 5.999 -1.338 1.00 61.50 H new ATOM 333 N ALA A 22 22.006 2.935 -0.841 1.00 52.13 N ATOM 334 CA ALA A 22 22.896 2.045 -0.106 1.00 42.43 C ATOM 335 C ALA A 22 22.668 0.591 -0.503 1.00 25.44 C ATOM 336 O ALA A 22 23.004 -0.326 0.247 1.00 22.54 O ATOM 337 CB ALA A 22 22.701 2.223 1.392 1.00 12.11 C ATOM 0 H ALA A 22 21.151 2.492 -1.178 1.00 52.13 H new ATOM 0 HA ALA A 22 23.923 2.307 -0.360 1.00 42.43 H new ATOM 0 HB1 ALA A 22 23.372 1.552 1.929 1.00 12.11 H new ATOM 0 HB2 ALA A 22 22.922 3.254 1.668 1.00 12.11 H new ATOM 0 HB3 ALA A 22 21.669 1.990 1.655 1.00 12.11 H new ATOM 343 N ILE A 23 22.096 0.387 -1.684 1.00 70.12 N ATOM 344 CA ILE A 23 21.824 -0.957 -2.179 1.00 41.22 C ATOM 345 C ILE A 23 22.066 -1.049 -3.682 1.00 4.50 C ATOM 346 O ILE A 23 22.590 -2.046 -4.177 1.00 4.03 O ATOM 347 CB ILE A 23 20.376 -1.386 -1.877 1.00 2.01 C ATOM 348 CG1 ILE A 23 19.388 -0.402 -2.506 1.00 33.10 C ATOM 349 CG2 ILE A 23 20.155 -1.480 -0.375 1.00 35.43 C ATOM 350 CD1 ILE A 23 18.840 -0.865 -3.838 1.00 13.41 C ATOM 0 H ILE A 23 21.812 1.135 -2.316 1.00 70.12 H new ATOM 0 HA ILE A 23 22.509 -1.628 -1.661 1.00 41.22 H new ATOM 0 HB ILE A 23 20.205 -2.371 -2.312 1.00 2.01 H new ATOM 0 HG12 ILE A 23 18.559 -0.242 -1.817 1.00 33.10 H new ATOM 0 HG13 ILE A 23 19.882 0.560 -2.640 1.00 33.10 H new ATOM 0 HG21 ILE A 23 19.127 -1.784 -0.177 1.00 35.43 H new ATOM 0 HG22 ILE A 23 20.839 -2.216 0.048 1.00 35.43 H new ATOM 0 HG23 ILE A 23 20.340 -0.508 0.082 1.00 35.43 H new ATOM 0 HD11 ILE A 23 18.146 -0.119 -4.225 1.00 13.41 H new ATOM 0 HD12 ILE A 23 19.661 -0.998 -4.543 1.00 13.41 H new ATOM 0 HD13 ILE A 23 18.317 -1.812 -3.707 1.00 13.41 H new ATOM 362 N ALA A 24 21.683 0.000 -4.403 1.00 14.03 N ATOM 363 CA ALA A 24 21.862 0.040 -5.849 1.00 35.22 C ATOM 364 C ALA A 24 21.312 1.336 -6.435 1.00 35.24 C ATOM 365 O ALA A 24 20.375 1.336 -7.234 1.00 30.23 O ATOM 366 CB ALA A 24 21.190 -1.162 -6.497 1.00 14.41 C ATOM 0 H ALA A 24 21.247 0.834 -4.009 1.00 14.03 H new ATOM 0 HA ALA A 24 22.931 0.002 -6.059 1.00 35.22 H new ATOM 0 HB1 ALA A 24 21.331 -1.120 -7.577 1.00 14.41 H new ATOM 0 HB2 ALA A 24 21.633 -2.079 -6.109 1.00 14.41 H new ATOM 0 HB3 ALA A 24 20.124 -1.149 -6.270 1.00 14.41 H new ATOM 372 N PRO A 25 21.905 2.468 -6.029 1.00 10.21 N ATOM 373 CA PRO A 25 21.490 3.792 -6.501 1.00 42.54 C ATOM 374 C PRO A 25 21.839 4.020 -7.968 1.00 74.24 C ATOM 375 O PRO A 25 23.008 4.169 -8.324 1.00 31.31 O ATOM 376 CB PRO A 25 22.282 4.752 -5.609 1.00 30.51 C ATOM 377 CG PRO A 25 23.479 3.973 -5.185 1.00 3.11 C ATOM 378 CD PRO A 25 23.027 2.543 -5.078 1.00 70.01 C ATOM 0 HA PRO A 25 20.410 3.925 -6.441 1.00 42.54 H new ATOM 0 HB2 PRO A 25 22.568 5.653 -6.152 1.00 30.51 H new ATOM 0 HB3 PRO A 25 21.693 5.072 -4.750 1.00 30.51 H new ATOM 0 HG2 PRO A 25 24.287 4.074 -5.910 1.00 3.11 H new ATOM 0 HG3 PRO A 25 23.861 4.334 -4.230 1.00 3.11 H new ATOM 0 HD2 PRO A 25 23.825 1.849 -5.342 1.00 70.01 H new ATOM 0 HD3 PRO A 25 22.712 2.296 -4.064 1.00 70.01 H new ATOM 386 N LYS A 26 20.817 4.046 -8.817 1.00 53.02 N ATOM 387 CA LYS A 26 21.014 4.257 -10.246 1.00 53.14 C ATOM 388 C LYS A 26 21.566 5.653 -10.519 1.00 72.42 C ATOM 389 O LYS A 26 22.061 5.933 -11.611 1.00 54.41 O ATOM 390 CB LYS A 26 19.695 4.063 -10.998 1.00 71.11 C ATOM 391 CG LYS A 26 19.261 2.611 -11.101 1.00 24.24 C ATOM 392 CD LYS A 26 17.748 2.482 -11.143 1.00 11.43 C ATOM 393 CE LYS A 26 17.178 2.157 -9.771 1.00 13.44 C ATOM 394 NZ LYS A 26 15.724 2.467 -9.687 1.00 14.34 N ATOM 0 H LYS A 26 19.843 3.923 -8.540 1.00 53.02 H new ATOM 0 HA LYS A 26 21.738 3.523 -10.600 1.00 53.14 H new ATOM 0 HB2 LYS A 26 18.913 4.632 -10.496 1.00 71.11 H new ATOM 0 HB3 LYS A 26 19.795 4.476 -12.002 1.00 71.11 H new ATOM 0 HG2 LYS A 26 19.690 2.165 -11.998 1.00 24.24 H new ATOM 0 HG3 LYS A 26 19.651 2.053 -10.250 1.00 24.24 H new ATOM 0 HD2 LYS A 26 17.312 3.412 -11.508 1.00 11.43 H new ATOM 0 HD3 LYS A 26 17.468 1.700 -11.849 1.00 11.43 H new ATOM 0 HE2 LYS A 26 17.337 1.101 -9.552 1.00 13.44 H new ATOM 0 HE3 LYS A 26 17.715 2.725 -9.011 1.00 13.44 H new ATOM 0 HZ1 LYS A 26 15.373 2.232 -8.737 1.00 14.34 H new ATOM 0 HZ2 LYS A 26 15.574 3.480 -9.871 1.00 14.34 H new ATOM 0 HZ3 LYS A 26 15.208 1.907 -10.395 1.00 14.34 H new ATOM 408 N LYS A 27 21.479 6.524 -9.520 1.00 23.12 N ATOM 409 CA LYS A 27 21.973 7.890 -9.650 1.00 74.12 C ATOM 410 C LYS A 27 23.441 7.901 -10.062 1.00 3.11 C ATOM 411 O LYS A 27 24.281 8.496 -9.386 1.00 11.11 O ATOM 412 CB LYS A 27 21.796 8.646 -8.331 1.00 72.24 C ATOM 413 CG LYS A 27 20.389 8.562 -7.766 1.00 34.41 C ATOM 414 CD LYS A 27 20.331 7.657 -6.546 1.00 40.22 C ATOM 415 CE LYS A 27 18.897 7.413 -6.100 1.00 44.34 C ATOM 416 NZ LYS A 27 18.765 7.442 -4.617 1.00 42.04 N ATOM 0 H LYS A 27 21.071 6.308 -8.610 1.00 23.12 H new ATOM 0 HA LYS A 27 21.393 8.387 -10.427 1.00 74.12 H new ATOM 0 HB2 LYS A 27 22.497 8.249 -7.597 1.00 72.24 H new ATOM 0 HB3 LYS A 27 22.055 9.694 -8.485 1.00 72.24 H new ATOM 0 HG2 LYS A 27 20.044 9.560 -7.496 1.00 34.41 H new ATOM 0 HG3 LYS A 27 19.710 8.186 -8.532 1.00 34.41 H new ATOM 0 HD2 LYS A 27 20.809 6.705 -6.775 1.00 40.22 H new ATOM 0 HD3 LYS A 27 20.895 8.108 -5.730 1.00 40.22 H new ATOM 0 HE2 LYS A 27 18.247 8.171 -6.537 1.00 44.34 H new ATOM 0 HE3 LYS A 27 18.559 6.447 -6.476 1.00 44.34 H new ATOM 0 HZ1 LYS A 27 17.773 7.272 -4.353 1.00 42.04 H new ATOM 0 HZ2 LYS A 27 19.366 6.702 -4.200 1.00 42.04 H new ATOM 0 HZ3 LYS A 27 19.063 8.372 -4.260 1.00 42.04 H new TER 430 LYS A 27