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+ 140:sc= 0.0325 (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= -0.278 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 -8.398 3.863 -0.366 1.00 51.54 N ATOM 2 CA LYS A 1 -7.965 2.971 -1.435 1.00 51.11 C ATOM 3 C LYS A 1 -6.464 2.712 -1.353 1.00 32.12 C ATOM 4 O LYS A 1 -5.751 3.368 -0.594 1.00 42.40 O ATOM 5 CB LYS A 1 -8.316 3.568 -2.800 1.00 12.33 C ATOM 6 CG LYS A 1 -9.444 2.840 -3.510 1.00 41.04 C ATOM 7 CD LYS A 1 -10.506 3.806 -4.007 1.00 42.54 C ATOM 8 CE LYS A 1 -10.210 4.280 -5.422 1.00 75.44 C ATOM 9 NZ LYS A 1 -11.431 4.272 -6.276 1.00 23.40 N ATOM 0 H1 LYS A 1 -9.101 4.534 -0.737 1.00 51.54 H new ATOM 0 H2 LYS A 1 -8.824 3.304 0.401 1.00 51.54 H new ATOM 0 H3 LYS A 1 -7.579 4.388 0.001 1.00 51.54 H new ATOM 0 HA LYS A 1 -8.487 2.022 -1.315 1.00 51.11 H new ATOM 0 HB2 LYS A 1 -8.595 4.613 -2.669 1.00 12.33 H new ATOM 0 HB3 LYS A 1 -7.429 3.552 -3.433 1.00 12.33 H new ATOM 0 HG2 LYS A 1 -9.041 2.276 -4.352 1.00 41.04 H new ATOM 0 HG3 LYS A 1 -9.897 2.118 -2.830 1.00 41.04 H new ATOM 0 HD2 LYS A 1 -11.482 3.321 -3.981 1.00 42.54 H new ATOM 0 HD3 LYS A 1 -10.560 4.665 -3.338 1.00 42.54 H new ATOM 0 HE2 LYS A 1 -9.797 5.288 -5.388 1.00 75.44 H new ATOM 0 HE3 LYS A 1 -9.450 3.639 -5.869 1.00 75.44 H new ATOM 0 HZ1 LYS A 1 -11.188 4.601 -7.232 1.00 23.40 H new ATOM 0 HZ2 LYS A 1 -11.811 3.305 -6.329 1.00 23.40 H new ATOM 0 HZ3 LYS A 1 -12.147 4.904 -5.864 1.00 23.40 H new ATOM 23 N LYS A 2 -5.990 1.752 -2.139 1.00 73.45 N ATOM 24 CA LYS A 2 -4.574 1.407 -2.158 1.00 63.24 C ATOM 25 C LYS A 2 -3.825 2.239 -3.194 1.00 40.04 C ATOM 26 O LYS A 2 -4.371 2.580 -4.244 1.00 74.04 O ATOM 27 CB LYS A 2 -4.394 -0.083 -2.459 1.00 13.01 C ATOM 28 CG LYS A 2 -4.825 -0.477 -3.861 1.00 43.33 C ATOM 29 CD LYS A 2 -3.669 -0.391 -4.844 1.00 22.41 C ATOM 30 CE LYS A 2 -3.707 -1.532 -5.849 1.00 64.13 C ATOM 31 NZ LYS A 2 -4.534 -1.194 -7.041 1.00 21.34 N ATOM 0 H LYS A 2 -6.567 1.198 -2.772 1.00 73.45 H new ATOM 0 HA LYS A 2 -4.160 1.625 -1.174 1.00 63.24 H new ATOM 0 HB2 LYS A 2 -3.346 -0.349 -2.322 1.00 13.01 H new ATOM 0 HB3 LYS A 2 -4.967 -0.663 -1.735 1.00 13.01 H new ATOM 0 HG2 LYS A 2 -5.219 -1.493 -3.849 1.00 43.33 H new ATOM 0 HG3 LYS A 2 -5.634 0.175 -4.191 1.00 43.33 H new ATOM 0 HD2 LYS A 2 -3.709 0.562 -5.372 1.00 22.41 H new ATOM 0 HD3 LYS A 2 -2.725 -0.415 -4.300 1.00 22.41 H new ATOM 0 HE2 LYS A 2 -2.692 -1.770 -6.167 1.00 64.13 H new ATOM 0 HE3 LYS A 2 -4.108 -2.425 -5.370 1.00 64.13 H new ATOM 0 HZ1 LYS A 2 -4.535 -1.997 -7.702 1.00 21.34 H new ATOM 0 HZ2 LYS A 2 -5.509 -0.992 -6.741 1.00 21.34 H new ATOM 0 HZ3 LYS A 2 -4.136 -0.357 -7.513 1.00 21.34 H new ATOM 45 N LEU A 3 -2.572 2.562 -2.894 1.00 21.22 N ATOM 46 CA LEU A 3 -1.747 3.353 -3.800 1.00 51.03 C ATOM 47 C LEU A 3 -2.336 4.746 -3.997 1.00 14.12 C ATOM 48 O LEU A 3 -3.329 4.917 -4.705 1.00 3.01 O ATOM 49 CB LEU A 3 -1.617 2.647 -5.151 1.00 31.41 C ATOM 50 CG LEU A 3 -0.302 2.866 -5.899 1.00 64.30 C ATOM 51 CD1 LEU A 3 -0.074 4.347 -6.156 1.00 52.24 C ATOM 52 CD2 LEU A 3 0.862 2.274 -5.117 1.00 33.41 C ATOM 0 H LEU A 3 -2.105 2.288 -2.030 1.00 21.22 H new ATOM 0 HA LEU A 3 -0.758 3.456 -3.354 1.00 51.03 H new ATOM 0 HB2 LEU A 3 -1.748 1.576 -4.993 1.00 31.41 H new ATOM 0 HB3 LEU A 3 -2.435 2.977 -5.791 1.00 31.41 H new ATOM 0 HG LEU A 3 -0.365 2.356 -6.861 1.00 64.30 H new ATOM 0 HD11 LEU A 3 0.867 4.483 -6.689 1.00 52.24 H new ATOM 0 HD12 LEU A 3 -0.893 4.742 -6.758 1.00 52.24 H new ATOM 0 HD13 LEU A 3 -0.033 4.879 -5.206 1.00 52.24 H new ATOM 0 HD21 LEU A 3 1.790 2.439 -5.665 1.00 33.41 H new ATOM 0 HD22 LEU A 3 0.926 2.755 -4.141 1.00 33.41 H new ATOM 0 HD23 LEU A 3 0.705 1.204 -4.985 1.00 33.41 H new ATOM 64 N SER A 4 -1.717 5.739 -3.367 1.00 12.32 N ATOM 65 CA SER A 4 -2.181 7.118 -3.471 1.00 72.21 C ATOM 66 C SER A 4 -1.028 8.096 -3.269 1.00 61.12 C ATOM 67 O SER A 4 0.138 7.700 -3.236 1.00 75.23 O ATOM 68 CB SER A 4 -3.280 7.388 -2.441 1.00 61.42 C ATOM 69 OG SER A 4 -4.091 6.242 -2.249 1.00 30.43 O ATOM 0 H SER A 4 -0.893 5.615 -2.779 1.00 12.32 H new ATOM 0 HA SER A 4 -2.587 7.264 -4.472 1.00 72.21 H new ATOM 0 HB2 SER A 4 -2.830 7.682 -1.493 1.00 61.42 H new ATOM 0 HB3 SER A 4 -3.897 8.223 -2.773 1.00 61.42 H new ATOM 0 HG SER A 4 -4.785 6.440 -1.585 1.00 30.43 H new ATOM 75 N ILE A 5 -1.362 9.375 -3.135 1.00 30.12 N ATOM 76 CA ILE A 5 -0.355 10.410 -2.935 1.00 73.01 C ATOM 77 C ILE A 5 -0.110 10.660 -1.451 1.00 34.42 C ATOM 78 O ILE A 5 0.487 11.667 -1.070 1.00 73.23 O ATOM 79 CB ILE A 5 -0.768 11.734 -3.605 1.00 72.45 C ATOM 80 CG1 ILE A 5 -2.046 12.279 -2.964 1.00 24.13 C ATOM 81 CG2 ILE A 5 -0.965 11.531 -5.100 1.00 43.45 C ATOM 82 CD1 ILE A 5 -1.880 13.658 -2.364 1.00 64.14 C ATOM 0 H ILE A 5 -2.322 9.719 -3.161 1.00 30.12 H new ATOM 0 HA ILE A 5 0.564 10.049 -3.397 1.00 73.01 H new ATOM 0 HB ILE A 5 0.029 12.463 -3.458 1.00 72.45 H new ATOM 0 HG12 ILE A 5 -2.835 12.311 -3.716 1.00 24.13 H new ATOM 0 HG13 ILE A 5 -2.375 11.590 -2.186 1.00 24.13 H new ATOM 0 HG21 ILE A 5 -1.257 12.475 -5.560 1.00 43.45 H new ATOM 0 HG22 ILE A 5 -0.033 11.183 -5.546 1.00 43.45 H new ATOM 0 HG23 ILE A 5 -1.746 10.790 -5.267 1.00 43.45 H new ATOM 0 HD11 ILE A 5 -2.825 13.981 -1.928 1.00 64.14 H new ATOM 0 HD12 ILE A 5 -1.114 13.628 -1.589 1.00 64.14 H new ATOM 0 HD13 ILE A 5 -1.581 14.360 -3.142 1.00 64.14 H new ATOM 94 N TYR A 6 -0.574 9.735 -0.617 1.00 1.31 N ATOM 95 CA TYR A 6 -0.406 9.855 0.826 1.00 21.15 C ATOM 96 C TYR A 6 0.460 8.723 1.370 1.00 61.51 C ATOM 97 O TYR A 6 1.049 8.838 2.444 1.00 12.12 O ATOM 98 CB TYR A 6 -1.768 9.849 1.522 1.00 73.22 C ATOM 99 CG TYR A 6 -1.733 10.406 2.927 1.00 33.42 C ATOM 100 CD1 TYR A 6 -1.517 11.759 3.154 1.00 54.53 C ATOM 101 CD2 TYR A 6 -1.915 9.578 4.028 1.00 12.13 C ATOM 102 CE1 TYR A 6 -1.484 12.273 4.436 1.00 60.31 C ATOM 103 CE2 TYR A 6 -1.885 10.083 5.314 1.00 62.22 C ATOM 104 CZ TYR A 6 -1.669 11.431 5.513 1.00 63.55 C ATOM 105 OH TYR A 6 -1.636 11.937 6.792 1.00 73.14 O ATOM 0 H TYR A 6 -1.069 8.895 -0.916 1.00 1.31 H new ATOM 0 HA TYR A 6 0.095 10.802 1.030 1.00 21.15 H new ATOM 0 HB2 TYR A 6 -2.473 10.430 0.927 1.00 73.22 H new ATOM 0 HB3 TYR A 6 -2.145 8.827 1.555 1.00 73.22 H new ATOM 0 HD1 TYR A 6 -1.372 12.421 2.313 1.00 54.53 H new ATOM 0 HD2 TYR A 6 -2.083 8.522 3.876 1.00 12.13 H new ATOM 0 HE1 TYR A 6 -1.314 13.328 4.594 1.00 60.31 H new ATOM 0 HE2 TYR A 6 -2.030 9.426 6.159 1.00 62.22 H new ATOM 0 HH TYR A 6 -1.785 11.212 7.435 1.00 73.14 H new ATOM 115 N GLU A 7 0.532 7.628 0.618 1.00 3.51 N ATOM 116 CA GLU A 7 1.326 6.475 1.024 1.00 31.50 C ATOM 117 C GLU A 7 2.499 6.259 0.072 1.00 74.43 C ATOM 118 O GLU A 7 3.574 5.822 0.483 1.00 12.21 O ATOM 119 CB GLU A 7 0.454 5.218 1.070 1.00 53.25 C ATOM 120 CG GLU A 7 -0.483 5.171 2.265 1.00 73.33 C ATOM 121 CD GLU A 7 -1.909 5.539 1.903 1.00 32.01 C ATOM 122 OE1 GLU A 7 -2.405 5.048 0.868 1.00 60.04 O ATOM 123 OE2 GLU A 7 -2.529 6.319 2.657 1.00 72.54 O ATOM 0 H GLU A 7 0.050 7.516 -0.274 1.00 3.51 H new ATOM 0 HA GLU A 7 1.721 6.671 2.021 1.00 31.50 H new ATOM 0 HB2 GLU A 7 -0.135 5.161 0.155 1.00 53.25 H new ATOM 0 HB3 GLU A 7 1.099 4.339 1.090 1.00 53.25 H new ATOM 0 HG2 GLU A 7 -0.468 4.169 2.694 1.00 73.33 H new ATOM 0 HG3 GLU A 7 -0.120 5.853 3.034 1.00 73.33 H new ATOM 130 N ARG A 8 2.283 6.567 -1.203 1.00 33.12 N ATOM 131 CA ARG A 8 3.320 6.405 -2.214 1.00 41.24 C ATOM 132 C ARG A 8 4.364 7.512 -2.104 1.00 4.22 C ATOM 133 O ARG A 8 5.495 7.362 -2.566 1.00 25.50 O ATOM 134 CB ARG A 8 2.703 6.410 -3.614 1.00 34.20 C ATOM 135 CG ARG A 8 3.676 6.010 -4.710 1.00 62.55 C ATOM 136 CD ARG A 8 3.455 6.823 -5.976 1.00 2.31 C ATOM 137 NE ARG A 8 3.323 5.974 -7.157 1.00 1.13 N ATOM 138 CZ ARG A 8 4.358 5.459 -7.811 1.00 40.54 C ATOM 139 NH1 ARG A 8 5.595 5.706 -7.402 1.00 53.31 N ATOM 140 NH2 ARG A 8 4.157 4.696 -8.878 1.00 31.34 N ATOM 0 H ARG A 8 1.399 6.930 -1.560 1.00 33.12 H new ATOM 0 HA ARG A 8 3.811 5.447 -2.044 1.00 41.24 H new ATOM 0 HB2 ARG A 8 1.852 5.729 -3.629 1.00 34.20 H new ATOM 0 HB3 ARG A 8 2.317 7.407 -3.828 1.00 34.20 H new ATOM 0 HG2 ARG A 8 4.698 6.151 -4.360 1.00 62.55 H new ATOM 0 HG3 ARG A 8 3.559 4.949 -4.932 1.00 62.55 H new ATOM 0 HD2 ARG A 8 2.557 7.430 -5.864 1.00 2.31 H new ATOM 0 HD3 ARG A 8 4.289 7.510 -6.115 1.00 2.31 H new ATOM 0 HE ARG A 8 2.385 5.765 -7.498 1.00 1.13 H new ATOM 0 HH11 ARG A 8 5.754 6.293 -6.583 1.00 53.31 H new ATOM 0 HH12 ARG A 8 6.388 5.309 -7.906 1.00 53.31 H new ATOM 0 HH21 ARG A 8 3.207 4.505 -9.197 1.00 31.34 H new ATOM 0 HH22 ARG A 8 4.952 4.301 -9.380 1.00 31.34 H new ATOM 154 N VAL A 9 3.977 8.625 -1.489 1.00 31.04 N ATOM 155 CA VAL A 9 4.879 9.757 -1.317 1.00 2.33 C ATOM 156 C VAL A 9 5.685 9.627 -0.029 1.00 41.31 C ATOM 157 O VAL A 9 6.700 10.299 0.150 1.00 3.22 O ATOM 158 CB VAL A 9 4.109 11.091 -1.295 1.00 34.34 C ATOM 159 CG1 VAL A 9 5.066 12.258 -1.109 1.00 40.01 C ATOM 160 CG2 VAL A 9 3.294 11.256 -2.569 1.00 31.14 C ATOM 0 H VAL A 9 3.044 8.767 -1.101 1.00 31.04 H new ATOM 0 HA VAL A 9 5.558 9.752 -2.170 1.00 2.33 H new ATOM 0 HB VAL A 9 3.421 11.080 -0.450 1.00 34.34 H new ATOM 0 HG11 VAL A 9 4.503 13.191 -1.096 1.00 40.01 H new ATOM 0 HG12 VAL A 9 5.601 12.143 -0.166 1.00 40.01 H new ATOM 0 HG13 VAL A 9 5.781 12.277 -1.931 1.00 40.01 H new ATOM 0 HG21 VAL A 9 2.756 12.204 -2.537 1.00 31.14 H new ATOM 0 HG22 VAL A 9 3.961 11.246 -3.431 1.00 31.14 H new ATOM 0 HG23 VAL A 9 2.580 10.437 -2.653 1.00 31.14 H new ATOM 170 N ALA A 10 5.226 8.758 0.865 1.00 74.33 N ATOM 171 CA ALA A 10 5.905 8.537 2.135 1.00 1.23 C ATOM 172 C ALA A 10 6.635 7.198 2.142 1.00 3.53 C ATOM 173 O ALA A 10 7.585 7.002 2.902 1.00 70.54 O ATOM 174 CB ALA A 10 4.910 8.604 3.284 1.00 22.05 C ATOM 0 H ALA A 10 4.386 8.195 0.733 1.00 74.33 H new ATOM 0 HA ALA A 10 6.646 9.326 2.264 1.00 1.23 H new ATOM 0 HB1 ALA A 10 5.431 8.437 4.227 1.00 22.05 H new ATOM 0 HB2 ALA A 10 4.438 9.586 3.299 1.00 22.05 H new ATOM 0 HB3 ALA A 10 4.147 7.837 3.150 1.00 22.05 H new ATOM 180 N LEU A 11 6.186 6.281 1.293 1.00 23.34 N ATOM 181 CA LEU A 11 6.797 4.959 1.202 1.00 31.01 C ATOM 182 C LEU A 11 7.977 4.970 0.235 1.00 34.32 C ATOM 183 O LEU A 11 8.867 4.123 0.316 1.00 73.11 O ATOM 184 CB LEU A 11 5.762 3.927 0.750 1.00 12.42 C ATOM 185 CG LEU A 11 4.727 3.512 1.797 1.00 63.43 C ATOM 186 CD1 LEU A 11 3.681 2.597 1.179 1.00 23.51 C ATOM 187 CD2 LEU A 11 5.406 2.830 2.976 1.00 70.43 C ATOM 0 H LEU A 11 5.402 6.428 0.658 1.00 23.34 H new ATOM 0 HA LEU A 11 7.164 4.687 2.191 1.00 31.01 H new ATOM 0 HB2 LEU A 11 5.234 4.327 -0.116 1.00 12.42 H new ATOM 0 HB3 LEU A 11 6.290 3.034 0.416 1.00 12.42 H new ATOM 0 HG LEU A 11 4.226 4.409 2.161 1.00 63.43 H new ATOM 0 HD11 LEU A 11 2.953 2.312 1.938 1.00 23.51 H new ATOM 0 HD12 LEU A 11 3.174 3.120 0.368 1.00 23.51 H new ATOM 0 HD13 LEU A 11 4.166 1.703 0.787 1.00 23.51 H new ATOM 0 HD21 LEU A 11 4.655 2.541 3.711 1.00 70.43 H new ATOM 0 HD22 LEU A 11 5.933 1.942 2.628 1.00 70.43 H new ATOM 0 HD23 LEU A 11 6.117 3.518 3.434 1.00 70.43 H new ATOM 199 N PHE A 12 7.978 5.935 -0.678 1.00 11.43 N ATOM 200 CA PHE A 12 9.049 6.058 -1.660 1.00 30.43 C ATOM 201 C PHE A 12 10.118 7.035 -1.180 1.00 22.34 C ATOM 202 O PHE A 12 11.278 6.950 -1.581 1.00 71.52 O ATOM 203 CB PHE A 12 8.486 6.521 -3.005 1.00 31.31 C ATOM 204 CG PHE A 12 7.787 5.433 -3.769 1.00 32.33 C ATOM 205 CD1 PHE A 12 6.675 4.800 -3.237 1.00 73.34 C ATOM 206 CD2 PHE A 12 8.242 5.043 -5.018 1.00 21.51 C ATOM 207 CE1 PHE A 12 6.029 3.798 -3.938 1.00 12.32 C ATOM 208 CE2 PHE A 12 7.600 4.042 -5.723 1.00 41.20 C ATOM 209 CZ PHE A 12 6.493 3.418 -5.182 1.00 11.51 C ATOM 0 H PHE A 12 7.249 6.644 -0.759 1.00 11.43 H new ATOM 0 HA PHE A 12 9.508 5.077 -1.784 1.00 30.43 H new ATOM 0 HB2 PHE A 12 7.788 7.341 -2.835 1.00 31.31 H new ATOM 0 HB3 PHE A 12 9.299 6.916 -3.614 1.00 31.31 H new ATOM 0 HD1 PHE A 12 6.309 5.092 -2.264 1.00 73.34 H new ATOM 0 HD2 PHE A 12 9.108 5.526 -5.446 1.00 21.51 H new ATOM 0 HE1 PHE A 12 5.163 3.313 -3.513 1.00 12.32 H new ATOM 0 HE2 PHE A 12 7.964 3.748 -6.696 1.00 41.20 H new ATOM 0 HZ PHE A 12 5.991 2.635 -5.731 1.00 11.51 H new ATOM 219 N GLY A 13 9.718 7.964 -0.317 1.00 31.01 N ATOM 220 CA GLY A 13 10.652 8.945 0.204 1.00 64.33 C ATOM 221 C GLY A 13 11.365 8.461 1.451 1.00 43.21 C ATOM 222 O GLY A 13 12.331 9.078 1.901 1.00 21.33 O ATOM 0 H GLY A 13 8.763 8.055 0.031 1.00 31.01 H new ATOM 0 HA2 GLY A 13 11.389 9.184 -0.563 1.00 64.33 H new ATOM 0 HA3 GLY A 13 10.117 9.867 0.430 1.00 64.33 H new ATOM 226 N VAL A 14 10.888 7.355 2.012 1.00 31.14 N ATOM 227 CA VAL A 14 11.486 6.789 3.216 1.00 54.21 C ATOM 228 C VAL A 14 12.129 5.438 2.927 1.00 62.33 C ATOM 229 O VAL A 14 12.994 4.977 3.673 1.00 35.35 O ATOM 230 CB VAL A 14 10.441 6.619 4.335 1.00 72.12 C ATOM 231 CG1 VAL A 14 11.085 6.036 5.583 1.00 22.31 C ATOM 232 CG2 VAL A 14 9.769 7.949 4.643 1.00 64.30 C ATOM 0 H VAL A 14 10.089 6.833 1.652 1.00 31.14 H new ATOM 0 HA VAL A 14 12.252 7.489 3.548 1.00 54.21 H new ATOM 0 HB VAL A 14 9.676 5.923 3.991 1.00 72.12 H new ATOM 0 HG11 VAL A 14 10.331 5.923 6.362 1.00 22.31 H new ATOM 0 HG12 VAL A 14 11.514 5.062 5.350 1.00 22.31 H new ATOM 0 HG13 VAL A 14 11.872 6.705 5.933 1.00 22.31 H new ATOM 0 HG21 VAL A 14 9.034 7.810 5.436 1.00 64.30 H new ATOM 0 HG22 VAL A 14 10.520 8.670 4.967 1.00 64.30 H new ATOM 0 HG23 VAL A 14 9.271 8.321 3.748 1.00 64.30 H new ATOM 242 N LEU A 15 11.703 4.807 1.838 1.00 22.21 N ATOM 243 CA LEU A 15 12.238 3.507 1.448 1.00 24.25 C ATOM 244 C LEU A 15 13.085 3.623 0.185 1.00 2.01 C ATOM 245 O LEU A 15 13.939 2.779 -0.082 1.00 23.32 O ATOM 246 CB LEU A 15 11.099 2.511 1.223 1.00 42.22 C ATOM 247 CG LEU A 15 11.428 1.042 1.492 1.00 3.43 C ATOM 248 CD1 LEU A 15 10.677 0.543 2.717 1.00 42.12 C ATOM 249 CD2 LEU A 15 11.096 0.190 0.276 1.00 24.34 C ATOM 0 H LEU A 15 10.989 5.175 1.209 1.00 22.21 H new ATOM 0 HA LEU A 15 12.873 3.146 2.257 1.00 24.25 H new ATOM 0 HB2 LEU A 15 10.262 2.797 1.860 1.00 42.22 H new ATOM 0 HB3 LEU A 15 10.761 2.604 0.191 1.00 42.22 H new ATOM 0 HG LEU A 15 12.497 0.958 1.688 1.00 3.43 H new ATOM 0 HD11 LEU A 15 10.923 -0.504 2.893 1.00 42.12 H new ATOM 0 HD12 LEU A 15 10.965 1.135 3.586 1.00 42.12 H new ATOM 0 HD13 LEU A 15 9.604 0.640 2.551 1.00 42.12 H new ATOM 0 HD21 LEU A 15 11.337 -0.852 0.485 1.00 24.34 H new ATOM 0 HD22 LEU A 15 10.034 0.279 0.049 1.00 24.34 H new ATOM 0 HD23 LEU A 15 11.680 0.532 -0.579 1.00 24.34 H new ATOM 261 N GLY A 16 12.843 4.677 -0.589 1.00 24.03 N ATOM 262 CA GLY A 16 13.593 4.886 -1.813 1.00 62.35 C ATOM 263 C GLY A 16 14.473 6.119 -1.752 1.00 31.42 C ATOM 264 O GLY A 16 14.933 6.613 -2.780 1.00 51.15 O ATOM 0 H GLY A 16 12.141 5.390 -0.390 1.00 24.03 H new ATOM 0 HA2 GLY A 16 14.213 4.011 -2.009 1.00 62.35 H new ATOM 0 HA3 GLY A 16 12.899 4.980 -2.649 1.00 62.35 H new ATOM 268 N ALA A 17 14.706 6.617 -0.542 1.00 42.22 N ATOM 269 CA ALA A 17 15.537 7.800 -0.350 1.00 74.35 C ATOM 270 C ALA A 17 16.746 7.485 0.523 1.00 2.32 C ATOM 271 O ALA A 17 17.812 8.079 0.362 1.00 53.44 O ATOM 272 CB ALA A 17 14.718 8.926 0.264 1.00 71.45 C ATOM 0 H ALA A 17 14.331 6.220 0.320 1.00 42.22 H new ATOM 0 HA ALA A 17 15.901 8.121 -1.326 1.00 74.35 H new ATOM 0 HB1 ALA A 17 15.351 9.803 0.402 1.00 71.45 H new ATOM 0 HB2 ALA A 17 13.890 9.177 -0.399 1.00 71.45 H new ATOM 0 HB3 ALA A 17 14.326 8.606 1.229 1.00 71.45 H new ATOM 278 N ALA A 18 16.574 6.548 1.450 1.00 54.14 N ATOM 279 CA ALA A 18 17.652 6.154 2.348 1.00 52.30 C ATOM 280 C ALA A 18 18.095 4.720 2.078 1.00 42.50 C ATOM 281 O ALA A 18 18.695 4.073 2.937 1.00 32.13 O ATOM 282 CB ALA A 18 17.215 6.310 3.797 1.00 34.41 C ATOM 0 H ALA A 18 15.698 6.048 1.598 1.00 54.14 H new ATOM 0 HA ALA A 18 18.503 6.810 2.164 1.00 52.30 H new ATOM 0 HB1 ALA A 18 18.030 6.012 4.457 1.00 34.41 H new ATOM 0 HB2 ALA A 18 16.955 7.351 3.989 1.00 34.41 H new ATOM 0 HB3 ALA A 18 16.347 5.679 3.985 1.00 34.41 H new ATOM 288 N LEU A 19 17.796 4.229 0.880 1.00 3.54 N ATOM 289 CA LEU A 19 18.164 2.871 0.497 1.00 32.31 C ATOM 290 C LEU A 19 18.782 2.847 -0.897 1.00 23.40 C ATOM 291 O LEU A 19 19.877 2.318 -1.092 1.00 22.22 O ATOM 292 CB LEU A 19 16.937 1.958 0.539 1.00 53.41 C ATOM 293 CG LEU A 19 17.068 0.696 1.392 1.00 54.02 C ATOM 294 CD1 LEU A 19 16.400 0.894 2.744 1.00 60.31 C ATOM 295 CD2 LEU A 19 16.467 -0.501 0.669 1.00 45.24 C ATOM 0 H LEU A 19 17.300 4.751 0.158 1.00 3.54 H new ATOM 0 HA LEU A 19 18.905 2.507 1.209 1.00 32.31 H new ATOM 0 HB2 LEU A 19 16.091 2.537 0.910 1.00 53.41 H new ATOM 0 HB3 LEU A 19 16.696 1.659 -0.481 1.00 53.41 H new ATOM 0 HG LEU A 19 18.128 0.501 1.558 1.00 54.02 H new ATOM 0 HD11 LEU A 19 16.503 -0.014 3.337 1.00 60.31 H new ATOM 0 HD12 LEU A 19 16.875 1.725 3.266 1.00 60.31 H new ATOM 0 HD13 LEU A 19 15.342 1.114 2.599 1.00 60.31 H new ATOM 0 HD21 LEU A 19 16.569 -1.390 1.291 1.00 45.24 H new ATOM 0 HD22 LEU A 19 15.411 -0.315 0.473 1.00 45.24 H new ATOM 0 HD23 LEU A 19 16.990 -0.656 -0.275 1.00 45.24 H new ATOM 307 N ILE A 20 18.075 3.424 -1.862 1.00 61.14 N ATOM 308 CA ILE A 20 18.556 3.471 -3.237 1.00 45.34 C ATOM 309 C ILE A 20 19.984 4.004 -3.302 1.00 51.00 C ATOM 310 O ILE A 20 20.756 3.635 -4.186 1.00 30.13 O ATOM 311 CB ILE A 20 17.652 4.351 -4.121 1.00 32.34 C ATOM 312 CG1 ILE A 20 16.217 3.818 -4.109 1.00 5.00 C ATOM 313 CG2 ILE A 20 18.191 4.405 -5.542 1.00 51.22 C ATOM 314 CD1 ILE A 20 16.080 2.440 -4.718 1.00 13.22 C ATOM 0 H ILE A 20 17.167 3.866 -1.717 1.00 61.14 H new ATOM 0 HA ILE A 20 18.534 2.448 -3.613 1.00 45.34 H new ATOM 0 HB ILE A 20 17.648 5.363 -3.717 1.00 32.34 H new ATOM 0 HG12 ILE A 20 15.857 3.789 -3.081 1.00 5.00 H new ATOM 0 HG13 ILE A 20 15.576 4.512 -4.652 1.00 5.00 H new ATOM 0 HG21 ILE A 20 17.541 5.031 -6.154 1.00 51.22 H new ATOM 0 HG22 ILE A 20 19.197 4.825 -5.534 1.00 51.22 H new ATOM 0 HG23 ILE A 20 18.222 3.398 -5.958 1.00 51.22 H new ATOM 0 HD11 ILE A 20 15.037 2.126 -4.676 1.00 13.22 H new ATOM 0 HD12 ILE A 20 16.409 2.467 -5.757 1.00 13.22 H new ATOM 0 HD13 ILE A 20 16.695 1.733 -4.161 1.00 13.22 H new ATOM 326 N GLY A 21 20.329 4.874 -2.357 1.00 54.14 N ATOM 327 CA GLY A 21 21.663 5.443 -2.324 1.00 24.51 C ATOM 328 C GLY A 21 22.664 4.532 -1.640 1.00 42.31 C ATOM 329 O GLY A 21 23.850 4.544 -1.970 1.00 32.35 O ATOM 0 H GLY A 21 19.708 5.194 -1.614 1.00 54.14 H new ATOM 0 HA2 GLY A 21 21.995 5.643 -3.343 1.00 24.51 H new ATOM 0 HA3 GLY A 21 21.634 6.401 -1.805 1.00 24.51 H new ATOM 333 N ALA A 22 22.186 3.743 -0.684 1.00 24.42 N ATOM 334 CA ALA A 22 23.048 2.822 0.048 1.00 53.01 C ATOM 335 C ALA A 22 22.660 1.373 -0.226 1.00 23.22 C ATOM 336 O ALA A 22 22.687 0.533 0.674 1.00 22.13 O ATOM 337 CB ALA A 22 22.986 3.114 1.540 1.00 53.22 C ATOM 0 H ALA A 22 21.207 3.723 -0.398 1.00 24.42 H new ATOM 0 HA ALA A 22 24.071 2.968 -0.297 1.00 53.01 H new ATOM 0 HB1 ALA A 22 23.634 2.419 2.074 1.00 53.22 H new ATOM 0 HB2 ALA A 22 23.318 4.135 1.725 1.00 53.22 H new ATOM 0 HB3 ALA A 22 21.961 2.997 1.891 1.00 53.22 H new ATOM 343 N ILE A 23 22.300 1.087 -1.472 1.00 71.13 N ATOM 344 CA ILE A 23 21.907 -0.261 -1.863 1.00 64.34 C ATOM 345 C ILE A 23 22.282 -0.544 -3.314 1.00 44.02 C ATOM 346 O ILE A 23 23.050 -1.463 -3.600 1.00 15.22 O ATOM 347 CB ILE A 23 20.394 -0.481 -1.684 1.00 74.31 C ATOM 348 CG1 ILE A 23 20.021 -0.428 -0.201 1.00 74.21 C ATOM 349 CG2 ILE A 23 19.976 -1.811 -2.294 1.00 32.14 C ATOM 350 CD1 ILE A 23 20.624 -1.550 0.614 1.00 31.52 C ATOM 0 H ILE A 23 22.272 1.771 -2.228 1.00 71.13 H new ATOM 0 HA ILE A 23 22.445 -0.948 -1.210 1.00 64.34 H new ATOM 0 HB ILE A 23 19.862 0.317 -2.202 1.00 74.31 H new ATOM 0 HG12 ILE A 23 20.346 0.526 0.213 1.00 74.21 H new ATOM 0 HG13 ILE A 23 18.936 -0.464 -0.106 1.00 74.21 H new ATOM 0 HG21 ILE A 23 18.904 -1.952 -2.159 1.00 32.14 H new ATOM 0 HG22 ILE A 23 20.211 -1.813 -3.358 1.00 32.14 H new ATOM 0 HG23 ILE A 23 20.513 -2.622 -1.802 1.00 32.14 H new ATOM 0 HD11 ILE A 23 20.317 -1.449 1.655 1.00 31.52 H new ATOM 0 HD12 ILE A 23 20.279 -2.508 0.225 1.00 31.52 H new ATOM 0 HD13 ILE A 23 21.711 -1.503 0.550 1.00 31.52 H new ATOM 362 N ALA A 24 21.737 0.254 -4.227 1.00 22.33 N ATOM 363 CA ALA A 24 22.018 0.092 -5.648 1.00 35.00 C ATOM 364 C ALA A 24 21.565 1.315 -6.439 1.00 62.53 C ATOM 365 O ALA A 24 20.671 1.242 -7.283 1.00 4.11 O ATOM 366 CB ALA A 24 21.341 -1.163 -6.180 1.00 25.12 C ATOM 0 H ALA A 24 21.099 1.019 -4.008 1.00 22.33 H new ATOM 0 HA ALA A 24 23.096 -0.010 -5.771 1.00 35.00 H new ATOM 0 HB1 ALA A 24 21.559 -1.272 -7.242 1.00 25.12 H new ATOM 0 HB2 ALA A 24 21.715 -2.034 -5.642 1.00 25.12 H new ATOM 0 HB3 ALA A 24 20.263 -1.083 -6.037 1.00 25.12 H new ATOM 372 N PRO A 25 22.195 2.466 -6.162 1.00 60.13 N ATOM 373 CA PRO A 25 21.873 3.727 -6.838 1.00 24.52 C ATOM 374 C PRO A 25 22.307 3.728 -8.300 1.00 35.32 C ATOM 375 O PRO A 25 23.451 4.049 -8.619 1.00 3.20 O ATOM 376 CB PRO A 25 22.668 4.767 -6.044 1.00 75.10 C ATOM 377 CG PRO A 25 23.800 4.005 -5.448 1.00 23.22 C ATOM 378 CD PRO A 25 23.270 2.626 -5.169 1.00 20.43 C ATOM 0 HA PRO A 25 20.800 3.916 -6.860 1.00 24.52 H new ATOM 0 HB2 PRO A 25 23.027 5.568 -6.690 1.00 75.10 H new ATOM 0 HB3 PRO A 25 22.053 5.231 -5.272 1.00 75.10 H new ATOM 0 HG2 PRO A 25 24.647 3.966 -6.132 1.00 23.22 H new ATOM 0 HG3 PRO A 25 24.151 4.481 -4.532 1.00 23.22 H new ATOM 0 HD2 PRO A 25 24.043 1.867 -5.288 1.00 20.43 H new ATOM 0 HD3 PRO A 25 22.892 2.539 -4.150 1.00 20.43 H new ATOM 386 N LYS A 26 21.384 3.366 -9.186 1.00 3.55 N ATOM 387 CA LYS A 26 21.669 3.327 -10.615 1.00 3.31 C ATOM 388 C LYS A 26 21.521 4.712 -11.238 1.00 35.24 C ATOM 389 O LYS A 26 21.980 4.955 -12.354 1.00 35.40 O ATOM 390 CB LYS A 26 20.735 2.338 -11.315 1.00 52.33 C ATOM 391 CG LYS A 26 19.262 2.605 -11.056 1.00 22.34 C ATOM 392 CD LYS A 26 18.574 1.391 -10.454 1.00 14.22 C ATOM 393 CE LYS A 26 17.326 1.786 -9.678 1.00 62.31 C ATOM 394 NZ LYS A 26 16.147 1.953 -10.572 1.00 41.40 N ATOM 0 H LYS A 26 20.432 3.096 -8.939 1.00 3.55 H new ATOM 0 HA LYS A 26 22.700 2.998 -10.746 1.00 3.31 H new ATOM 0 HB2 LYS A 26 20.919 2.375 -12.389 1.00 52.33 H new ATOM 0 HB3 LYS A 26 20.976 1.328 -10.985 1.00 52.33 H new ATOM 0 HG2 LYS A 26 19.158 3.455 -10.382 1.00 22.34 H new ATOM 0 HG3 LYS A 26 18.771 2.877 -11.990 1.00 22.34 H new ATOM 0 HD2 LYS A 26 18.305 0.693 -11.247 1.00 14.22 H new ATOM 0 HD3 LYS A 26 19.266 0.870 -9.792 1.00 14.22 H new ATOM 0 HE2 LYS A 26 17.108 1.025 -8.928 1.00 62.31 H new ATOM 0 HE3 LYS A 26 17.511 2.717 -9.143 1.00 62.31 H new ATOM 0 HZ1 LYS A 26 15.317 2.222 -10.006 1.00 41.40 H new ATOM 0 HZ2 LYS A 26 16.344 2.697 -11.272 1.00 41.40 H new ATOM 0 HZ3 LYS A 26 15.955 1.057 -11.064 1.00 41.40 H new ATOM 408 N LYS A 27 20.877 5.617 -10.508 1.00 45.44 N ATOM 409 CA LYS A 27 20.670 6.979 -10.987 1.00 63.01 C ATOM 410 C LYS A 27 21.990 7.611 -11.417 1.00 41.23 C ATOM 411 O LYS A 27 23.064 7.170 -11.007 1.00 71.43 O ATOM 412 CB LYS A 27 20.016 7.831 -9.897 1.00 71.21 C ATOM 413 CG LYS A 27 20.874 7.992 -8.654 1.00 51.22 C ATOM 414 CD LYS A 27 20.336 7.170 -7.495 1.00 3.22 C ATOM 415 CE LYS A 27 19.187 7.879 -6.795 1.00 32.11 C ATOM 416 NZ LYS A 27 19.439 8.037 -5.336 1.00 33.12 N ATOM 0 H LYS A 27 20.490 5.432 -9.583 1.00 45.44 H new ATOM 0 HA LYS A 27 20.009 6.936 -11.852 1.00 63.01 H new ATOM 0 HB2 LYS A 27 19.792 8.817 -10.304 1.00 71.21 H new ATOM 0 HB3 LYS A 27 19.065 7.379 -9.616 1.00 71.21 H new ATOM 0 HG2 LYS A 27 21.897 7.686 -8.875 1.00 51.22 H new ATOM 0 HG3 LYS A 27 20.910 9.044 -8.370 1.00 51.22 H new ATOM 0 HD2 LYS A 27 19.998 6.201 -7.861 1.00 3.22 H new ATOM 0 HD3 LYS A 27 21.137 6.979 -6.780 1.00 3.22 H new ATOM 0 HE2 LYS A 27 19.037 8.860 -7.246 1.00 32.11 H new ATOM 0 HE3 LYS A 27 18.267 7.315 -6.946 1.00 32.11 H new ATOM 0 HZ1 LYS A 27 18.633 8.525 -4.895 1.00 33.12 H new ATOM 0 HZ2 LYS A 27 19.557 7.100 -4.901 1.00 33.12 H new ATOM 0 HZ3 LYS A 27 20.303 8.597 -5.192 1.00 33.12 H new TER 430 LYS A 27