USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 230 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 56:sc= 0.542 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 -5.386 0.994 0.470 1.00 34.04 N ATOM 2 CA LYS A 1 -5.336 0.315 -0.819 1.00 5.01 C ATOM 3 C LYS A 1 -5.187 1.319 -1.957 1.00 43.43 C ATOM 4 O LYS A 1 -4.232 1.258 -2.732 1.00 41.42 O ATOM 5 CB LYS A 1 -6.598 -0.524 -1.027 1.00 33.11 C ATOM 6 CG LYS A 1 -6.397 -2.004 -0.751 1.00 35.14 C ATOM 7 CD LYS A 1 -7.716 -2.700 -0.456 1.00 64.31 C ATOM 8 CE LYS A 1 -8.226 -2.361 0.936 1.00 73.21 C ATOM 9 NZ LYS A 1 -9.648 -2.764 1.118 1.00 32.04 N ATOM 0 H1 LYS A 1 -5.488 0.291 1.229 1.00 34.04 H new ATOM 0 H2 LYS A 1 -4.508 1.533 0.613 1.00 34.04 H new ATOM 0 H3 LYS A 1 -6.198 1.644 0.489 1.00 34.04 H new ATOM 0 HA LYS A 1 -4.466 -0.342 -0.821 1.00 5.01 H new ATOM 0 HB2 LYS A 1 -7.387 -0.146 -0.377 1.00 33.11 H new ATOM 0 HB3 LYS A 1 -6.943 -0.398 -2.053 1.00 33.11 H new ATOM 0 HG2 LYS A 1 -5.921 -2.474 -1.611 1.00 35.14 H new ATOM 0 HG3 LYS A 1 -5.721 -2.129 0.095 1.00 35.14 H new ATOM 0 HD2 LYS A 1 -8.458 -2.405 -1.198 1.00 64.31 H new ATOM 0 HD3 LYS A 1 -7.587 -3.779 -0.545 1.00 64.31 H new ATOM 0 HE2 LYS A 1 -7.608 -2.862 1.681 1.00 73.21 H new ATOM 0 HE3 LYS A 1 -8.127 -1.289 1.108 1.00 73.21 H new ATOM 0 HZ1 LYS A 1 -9.959 -2.516 2.079 1.00 32.04 H new ATOM 0 HZ2 LYS A 1 -10.241 -2.267 0.423 1.00 32.04 H new ATOM 0 HZ3 LYS A 1 -9.738 -3.791 0.979 1.00 32.04 H new ATOM 23 N LYS A 2 -6.136 2.244 -2.052 1.00 1.30 N ATOM 24 CA LYS A 2 -6.110 3.264 -3.094 1.00 3.34 C ATOM 25 C LYS A 2 -4.765 3.985 -3.116 1.00 35.12 C ATOM 26 O LYS A 2 -4.045 4.007 -2.117 1.00 0.30 O ATOM 27 CB LYS A 2 -7.238 4.275 -2.875 1.00 73.53 C ATOM 28 CG LYS A 2 -7.787 4.861 -4.164 1.00 55.02 C ATOM 29 CD LYS A 2 -9.170 4.315 -4.481 1.00 1.44 C ATOM 30 CE LYS A 2 -9.492 4.439 -5.962 1.00 70.50 C ATOM 31 NZ LYS A 2 -9.663 3.106 -6.605 1.00 44.21 N ATOM 0 H LYS A 2 -6.934 2.308 -1.419 1.00 1.30 H new ATOM 0 HA LYS A 2 -6.254 2.770 -4.055 1.00 3.34 H new ATOM 0 HB2 LYS A 2 -8.049 3.790 -2.332 1.00 73.53 H new ATOM 0 HB3 LYS A 2 -6.871 5.085 -2.244 1.00 73.53 H new ATOM 0 HG2 LYS A 2 -7.834 5.947 -4.080 1.00 55.02 H new ATOM 0 HG3 LYS A 2 -7.108 4.634 -4.986 1.00 55.02 H new ATOM 0 HD2 LYS A 2 -9.227 3.268 -4.182 1.00 1.44 H new ATOM 0 HD3 LYS A 2 -9.917 4.854 -3.899 1.00 1.44 H new ATOM 0 HE2 LYS A 2 -10.404 5.023 -6.088 1.00 70.50 H new ATOM 0 HE3 LYS A 2 -8.692 4.984 -6.463 1.00 70.50 H new ATOM 0 HZ1 LYS A 2 -9.881 3.233 -7.614 1.00 44.21 H new ATOM 0 HZ2 LYS A 2 -8.784 2.558 -6.507 1.00 44.21 H new ATOM 0 HZ3 LYS A 2 -10.443 2.595 -6.143 1.00 44.21 H new ATOM 45 N LEU A 3 -4.434 4.574 -4.259 1.00 71.25 N ATOM 46 CA LEU A 3 -3.176 5.297 -4.411 1.00 54.21 C ATOM 47 C LEU A 3 -3.348 6.769 -4.050 1.00 2.23 C ATOM 48 O LEU A 3 -4.437 7.327 -4.178 1.00 54.42 O ATOM 49 CB LEU A 3 -2.661 5.169 -5.846 1.00 15.31 C ATOM 50 CG LEU A 3 -2.864 3.808 -6.513 1.00 1.22 C ATOM 51 CD1 LEU A 3 -2.458 3.866 -7.977 1.00 75.14 C ATOM 52 CD2 LEU A 3 -2.074 2.733 -5.781 1.00 32.12 C ATOM 0 H LEU A 3 -5.019 4.565 -5.095 1.00 71.25 H new ATOM 0 HA LEU A 3 -2.448 4.857 -3.730 1.00 54.21 H new ATOM 0 HB2 LEU A 3 -3.152 5.927 -6.456 1.00 15.31 H new ATOM 0 HB3 LEU A 3 -1.595 5.398 -5.850 1.00 15.31 H new ATOM 0 HG LEU A 3 -3.922 3.553 -6.460 1.00 1.22 H new ATOM 0 HD11 LEU A 3 -2.609 2.889 -8.435 1.00 75.14 H new ATOM 0 HD12 LEU A 3 -3.067 4.608 -8.494 1.00 75.14 H new ATOM 0 HD13 LEU A 3 -1.407 4.143 -8.052 1.00 75.14 H new ATOM 0 HD21 LEU A 3 -2.230 1.771 -6.269 1.00 32.12 H new ATOM 0 HD22 LEU A 3 -1.013 2.983 -5.802 1.00 32.12 H new ATOM 0 HD23 LEU A 3 -2.412 2.674 -4.746 1.00 32.12 H new ATOM 64 N SER A 4 -2.264 7.393 -3.599 1.00 61.30 N ATOM 65 CA SER A 4 -2.295 8.800 -3.218 1.00 24.25 C ATOM 66 C SER A 4 -0.902 9.289 -2.833 1.00 25.21 C ATOM 67 O SER A 4 0.062 8.522 -2.844 1.00 41.41 O ATOM 68 CB SER A 4 -3.262 9.013 -2.052 1.00 32.02 C ATOM 69 OG SER A 4 -4.482 9.579 -2.499 1.00 1.44 O ATOM 0 H SER A 4 -1.354 6.946 -3.489 1.00 61.30 H new ATOM 0 HA SER A 4 -2.639 9.376 -4.077 1.00 24.25 H new ATOM 0 HB2 SER A 4 -3.458 8.061 -1.559 1.00 32.02 H new ATOM 0 HB3 SER A 4 -2.804 9.667 -1.310 1.00 32.02 H new ATOM 0 HG SER A 4 -4.873 9.008 -3.193 1.00 1.44 H new ATOM 75 N ILE A 5 -0.804 10.570 -2.493 1.00 70.32 N ATOM 76 CA ILE A 5 0.470 11.161 -2.104 1.00 51.41 C ATOM 77 C ILE A 5 0.934 10.628 -0.753 1.00 60.10 C ATOM 78 O ILE A 5 2.132 10.569 -0.475 1.00 61.15 O ATOM 79 CB ILE A 5 0.379 12.697 -2.033 1.00 41.22 C ATOM 80 CG1 ILE A 5 -0.563 13.123 -0.905 1.00 73.43 C ATOM 81 CG2 ILE A 5 -0.091 13.262 -3.365 1.00 74.02 C ATOM 82 CD1 ILE A 5 0.151 13.460 0.384 1.00 5.14 C ATOM 0 H ILE A 5 -1.592 11.218 -2.479 1.00 70.32 H new ATOM 0 HA ILE A 5 1.194 10.882 -2.870 1.00 51.41 H new ATOM 0 HB ILE A 5 1.371 13.095 -1.822 1.00 41.22 H new ATOM 0 HG12 ILE A 5 -1.137 13.991 -1.230 1.00 73.43 H new ATOM 0 HG13 ILE A 5 -1.277 12.321 -0.716 1.00 73.43 H new ATOM 0 HG21 ILE A 5 -0.150 14.348 -3.299 1.00 74.02 H new ATOM 0 HG22 ILE A 5 0.615 12.984 -4.148 1.00 74.02 H new ATOM 0 HG23 ILE A 5 -1.075 12.859 -3.604 1.00 74.02 H new ATOM 0 HD11 ILE A 5 -0.579 13.753 1.138 1.00 5.14 H new ATOM 0 HD12 ILE A 5 0.703 12.587 0.733 1.00 5.14 H new ATOM 0 HD13 ILE A 5 0.845 14.283 0.211 1.00 5.14 H new ATOM 94 N TYR A 6 -0.022 10.239 0.083 1.00 20.11 N ATOM 95 CA TYR A 6 0.288 9.710 1.406 1.00 3.31 C ATOM 96 C TYR A 6 0.334 8.185 1.387 1.00 52.45 C ATOM 97 O TYR A 6 0.139 7.535 2.413 1.00 40.22 O ATOM 98 CB TYR A 6 -0.748 10.188 2.425 1.00 60.41 C ATOM 99 CG TYR A 6 -0.258 10.140 3.855 1.00 50.25 C ATOM 100 CD1 TYR A 6 0.956 10.712 4.213 1.00 1.51 C ATOM 101 CD2 TYR A 6 -1.010 9.524 4.847 1.00 31.31 C ATOM 102 CE1 TYR A 6 1.408 10.671 5.518 1.00 72.31 C ATOM 103 CE2 TYR A 6 -0.567 9.478 6.155 1.00 40.42 C ATOM 104 CZ TYR A 6 0.643 10.053 6.485 1.00 33.21 C ATOM 105 OH TYR A 6 1.089 10.010 7.786 1.00 14.42 O ATOM 0 H TYR A 6 -1.018 10.280 -0.132 1.00 20.11 H new ATOM 0 HA TYR A 6 1.271 10.081 1.696 1.00 3.31 H new ATOM 0 HB2 TYR A 6 -1.038 11.211 2.183 1.00 60.41 H new ATOM 0 HB3 TYR A 6 -1.644 9.573 2.336 1.00 60.41 H new ATOM 0 HD1 TYR A 6 1.557 11.197 3.458 1.00 1.51 H new ATOM 0 HD2 TYR A 6 -1.958 9.073 4.592 1.00 31.31 H new ATOM 0 HE1 TYR A 6 2.355 11.120 5.779 1.00 72.31 H new ATOM 0 HE2 TYR A 6 -1.164 8.995 6.914 1.00 40.42 H new ATOM 0 HH TYR A 6 0.432 9.540 8.342 1.00 14.42 H new ATOM 115 N GLU A 7 0.593 7.623 0.210 1.00 23.34 N ATOM 116 CA GLU A 7 0.665 6.174 0.056 1.00 15.44 C ATOM 117 C GLU A 7 1.738 5.787 -0.957 1.00 10.14 C ATOM 118 O GLU A 7 2.625 4.987 -0.661 1.00 65.30 O ATOM 119 CB GLU A 7 -0.692 5.619 -0.383 1.00 64.34 C ATOM 120 CG GLU A 7 -1.400 4.817 0.696 1.00 51.52 C ATOM 121 CD GLU A 7 -2.561 5.571 1.315 1.00 51.43 C ATOM 122 OE1 GLU A 7 -2.340 6.696 1.812 1.00 30.50 O ATOM 123 OE2 GLU A 7 -3.690 5.038 1.302 1.00 20.10 O ATOM 0 H GLU A 7 0.756 8.148 -0.649 1.00 23.34 H new ATOM 0 HA GLU A 7 0.931 5.744 1.022 1.00 15.44 H new ATOM 0 HB2 GLU A 7 -1.332 6.447 -0.687 1.00 64.34 H new ATOM 0 HB3 GLU A 7 -0.550 4.987 -1.260 1.00 64.34 H new ATOM 0 HG2 GLU A 7 -1.765 3.883 0.269 1.00 51.52 H new ATOM 0 HG3 GLU A 7 -0.685 4.554 1.476 1.00 51.52 H new ATOM 130 N ARG A 8 1.649 6.360 -2.152 1.00 43.53 N ATOM 131 CA ARG A 8 2.611 6.074 -3.210 1.00 0.50 C ATOM 132 C ARG A 8 3.783 7.051 -3.158 1.00 74.20 C ATOM 133 O ARG A 8 4.921 6.687 -3.454 1.00 51.44 O ATOM 134 CB ARG A 8 1.932 6.148 -4.579 1.00 64.11 C ATOM 135 CG ARG A 8 2.832 5.724 -5.728 1.00 43.14 C ATOM 136 CD ARG A 8 2.537 4.300 -6.171 1.00 72.32 C ATOM 137 NE ARG A 8 3.295 3.929 -7.363 1.00 30.40 N ATOM 138 CZ ARG A 8 3.395 2.682 -7.812 1.00 11.41 C ATOM 139 NH1 ARG A 8 2.788 1.693 -7.172 1.00 34.13 N ATOM 140 NH2 ARG A 8 4.103 2.424 -8.904 1.00 2.11 N ATOM 0 H ARG A 8 0.921 7.025 -2.412 1.00 43.53 H new ATOM 0 HA ARG A 8 2.994 5.065 -3.056 1.00 0.50 H new ATOM 0 HB2 ARG A 8 1.045 5.514 -4.570 1.00 64.11 H new ATOM 0 HB3 ARG A 8 1.592 7.169 -4.752 1.00 64.11 H new ATOM 0 HG2 ARG A 8 2.694 6.404 -6.569 1.00 43.14 H new ATOM 0 HG3 ARG A 8 3.875 5.802 -5.422 1.00 43.14 H new ATOM 0 HD2 ARG A 8 2.776 3.611 -5.361 1.00 72.32 H new ATOM 0 HD3 ARG A 8 1.471 4.197 -6.373 1.00 72.32 H new ATOM 0 HE ARG A 8 3.774 4.667 -7.879 1.00 30.40 H new ATOM 0 HH11 ARG A 8 2.242 1.888 -6.333 1.00 34.13 H new ATOM 0 HH12 ARG A 8 2.866 0.737 -7.519 1.00 34.13 H new ATOM 0 HH21 ARG A 8 4.571 3.183 -9.399 1.00 2.11 H new ATOM 0 HH22 ARG A 8 4.179 1.467 -9.248 1.00 2.11 H new ATOM 154 N VAL A 9 3.495 8.292 -2.780 1.00 3.31 N ATOM 155 CA VAL A 9 4.524 9.321 -2.688 1.00 44.15 C ATOM 156 C VAL A 9 5.056 9.442 -1.265 1.00 30.33 C ATOM 157 O VAL A 9 5.988 10.200 -1.002 1.00 5.43 O ATOM 158 CB VAL A 9 3.989 10.692 -3.143 1.00 4.11 C ATOM 159 CG1 VAL A 9 5.129 11.690 -3.283 1.00 15.45 C ATOM 160 CG2 VAL A 9 3.224 10.558 -4.451 1.00 32.05 C ATOM 0 H VAL A 9 2.558 8.609 -2.533 1.00 3.31 H new ATOM 0 HA VAL A 9 5.335 9.017 -3.350 1.00 44.15 H new ATOM 0 HB VAL A 9 3.302 11.065 -2.383 1.00 4.11 H new ATOM 0 HG11 VAL A 9 4.732 12.653 -3.605 1.00 15.45 H new ATOM 0 HG12 VAL A 9 5.630 11.807 -2.322 1.00 15.45 H new ATOM 0 HG13 VAL A 9 5.843 11.326 -4.022 1.00 15.45 H new ATOM 0 HG21 VAL A 9 2.853 11.536 -4.758 1.00 32.05 H new ATOM 0 HG22 VAL A 9 3.887 10.163 -5.221 1.00 32.05 H new ATOM 0 HG23 VAL A 9 2.383 9.878 -4.313 1.00 32.05 H new ATOM 170 N ALA A 10 4.456 8.688 -0.349 1.00 63.32 N ATOM 171 CA ALA A 10 4.871 8.708 1.048 1.00 11.00 C ATOM 172 C ALA A 10 5.751 7.507 1.377 1.00 33.21 C ATOM 173 O ALA A 10 6.675 7.604 2.186 1.00 50.15 O ATOM 174 CB ALA A 10 3.653 8.738 1.960 1.00 50.15 C ATOM 0 H ALA A 10 3.681 8.056 -0.550 1.00 63.32 H new ATOM 0 HA ALA A 10 5.458 9.611 1.214 1.00 11.00 H new ATOM 0 HB1 ALA A 10 3.978 8.753 3.000 1.00 50.15 H new ATOM 0 HB2 ALA A 10 3.064 9.631 1.751 1.00 50.15 H new ATOM 0 HB3 ALA A 10 3.044 7.852 1.783 1.00 50.15 H new ATOM 180 N LEU A 11 5.458 6.375 0.747 1.00 71.32 N ATOM 181 CA LEU A 11 6.223 5.153 0.973 1.00 14.12 C ATOM 182 C LEU A 11 7.469 5.120 0.094 1.00 33.12 C ATOM 183 O LEU A 11 8.511 4.604 0.497 1.00 65.44 O ATOM 184 CB LEU A 11 5.354 3.925 0.693 1.00 3.24 C ATOM 185 CG LEU A 11 4.484 3.440 1.853 1.00 24.34 C ATOM 186 CD1 LEU A 11 5.341 2.785 2.925 1.00 24.35 C ATOM 187 CD2 LEU A 11 3.684 4.594 2.439 1.00 20.22 C ATOM 0 H LEU A 11 4.696 6.277 0.076 1.00 71.32 H new ATOM 0 HA LEU A 11 6.537 5.138 2.017 1.00 14.12 H new ATOM 0 HB2 LEU A 11 4.704 4.150 -0.153 1.00 3.24 H new ATOM 0 HB3 LEU A 11 6.005 3.106 0.386 1.00 3.24 H new ATOM 0 HG LEU A 11 3.784 2.696 1.471 1.00 24.34 H new ATOM 0 HD11 LEU A 11 4.705 2.446 3.743 1.00 24.35 H new ATOM 0 HD12 LEU A 11 5.869 1.932 2.498 1.00 24.35 H new ATOM 0 HD13 LEU A 11 6.065 3.507 3.304 1.00 24.35 H new ATOM 0 HD21 LEU A 11 3.071 4.230 3.263 1.00 20.22 H new ATOM 0 HD22 LEU A 11 4.367 5.361 2.806 1.00 20.22 H new ATOM 0 HD23 LEU A 11 3.041 5.019 1.668 1.00 20.22 H new ATOM 199 N PHE A 12 7.354 5.676 -1.107 1.00 71.03 N ATOM 200 CA PHE A 12 8.472 5.711 -2.043 1.00 54.32 C ATOM 201 C PHE A 12 9.526 6.719 -1.594 1.00 31.44 C ATOM 202 O PHE A 12 10.698 6.609 -1.952 1.00 13.10 O ATOM 203 CB PHE A 12 7.978 6.066 -3.447 1.00 74.43 C ATOM 204 CG PHE A 12 7.397 4.897 -4.191 1.00 53.10 C ATOM 205 CD1 PHE A 12 6.346 4.170 -3.654 1.00 50.53 C ATOM 206 CD2 PHE A 12 7.901 4.526 -5.427 1.00 32.51 C ATOM 207 CE1 PHE A 12 5.810 3.094 -4.336 1.00 43.32 C ATOM 208 CE2 PHE A 12 7.369 3.450 -6.114 1.00 12.52 C ATOM 209 CZ PHE A 12 6.321 2.735 -5.568 1.00 24.40 C ATOM 0 H PHE A 12 6.498 6.108 -1.455 1.00 71.03 H new ATOM 0 HA PHE A 12 8.927 4.721 -2.064 1.00 54.32 H new ATOM 0 HB2 PHE A 12 7.224 6.849 -3.371 1.00 74.43 H new ATOM 0 HB3 PHE A 12 8.808 6.477 -4.022 1.00 74.43 H new ATOM 0 HD1 PHE A 12 5.941 4.448 -2.692 1.00 50.53 H new ATOM 0 HD2 PHE A 12 8.719 5.084 -5.859 1.00 32.51 H new ATOM 0 HE1 PHE A 12 4.992 2.534 -3.906 1.00 43.32 H new ATOM 0 HE2 PHE A 12 7.772 3.169 -7.076 1.00 12.52 H new ATOM 0 HZ PHE A 12 5.902 1.896 -6.104 1.00 24.40 H new ATOM 219 N GLY A 13 9.099 7.701 -0.806 1.00 3.22 N ATOM 220 CA GLY A 13 10.018 8.715 -0.320 1.00 73.53 C ATOM 221 C GLY A 13 10.608 8.363 1.031 1.00 72.31 C ATOM 222 O GLY A 13 11.618 8.933 1.443 1.00 63.33 O ATOM 0 H GLY A 13 8.134 7.813 -0.495 1.00 3.22 H new ATOM 0 HA2 GLY A 13 10.824 8.846 -1.042 1.00 73.53 H new ATOM 0 HA3 GLY A 13 9.496 9.669 -0.248 1.00 73.53 H new ATOM 226 N VAL A 14 9.975 7.422 1.724 1.00 21.54 N ATOM 227 CA VAL A 14 10.443 6.995 3.038 1.00 62.34 C ATOM 228 C VAL A 14 11.202 5.676 2.948 1.00 22.44 C ATOM 229 O VAL A 14 12.139 5.433 3.710 1.00 5.10 O ATOM 230 CB VAL A 14 9.273 6.835 4.026 1.00 12.00 C ATOM 231 CG1 VAL A 14 8.456 5.596 3.691 1.00 11.40 C ATOM 232 CG2 VAL A 14 9.788 6.773 5.456 1.00 42.11 C ATOM 0 H VAL A 14 9.137 6.941 1.398 1.00 21.54 H new ATOM 0 HA VAL A 14 11.113 7.773 3.404 1.00 62.34 H new ATOM 0 HB VAL A 14 8.623 7.705 3.935 1.00 12.00 H new ATOM 0 HG11 VAL A 14 7.634 5.500 4.400 1.00 11.40 H new ATOM 0 HG12 VAL A 14 8.056 5.686 2.681 1.00 11.40 H new ATOM 0 HG13 VAL A 14 9.092 4.713 3.751 1.00 11.40 H new ATOM 0 HG21 VAL A 14 8.948 6.660 6.141 1.00 42.11 H new ATOM 0 HG22 VAL A 14 10.461 5.922 5.564 1.00 42.11 H new ATOM 0 HG23 VAL A 14 10.325 7.692 5.689 1.00 42.11 H new ATOM 242 N LEU A 15 10.792 4.826 2.013 1.00 23.34 N ATOM 243 CA LEU A 15 11.434 3.530 1.823 1.00 21.52 C ATOM 244 C LEU A 15 12.280 3.522 0.554 1.00 23.11 C ATOM 245 O LEU A 15 13.215 2.733 0.424 1.00 43.11 O ATOM 246 CB LEU A 15 10.381 2.422 1.754 1.00 1.14 C ATOM 247 CG LEU A 15 10.586 1.241 2.704 1.00 62.15 C ATOM 248 CD1 LEU A 15 11.838 0.464 2.326 1.00 74.32 C ATOM 249 CD2 LEU A 15 10.670 1.723 4.144 1.00 22.04 C ATOM 0 H LEU A 15 10.018 5.011 1.375 1.00 23.34 H new ATOM 0 HA LEU A 15 12.089 3.348 2.675 1.00 21.52 H new ATOM 0 HB2 LEU A 15 9.405 2.862 1.959 1.00 1.14 H new ATOM 0 HB3 LEU A 15 10.350 2.040 0.733 1.00 1.14 H new ATOM 0 HG LEU A 15 9.728 0.574 2.615 1.00 62.15 H new ATOM 0 HD11 LEU A 15 11.968 -0.373 3.013 1.00 74.32 H new ATOM 0 HD12 LEU A 15 11.738 0.086 1.308 1.00 74.32 H new ATOM 0 HD13 LEU A 15 12.706 1.121 2.386 1.00 74.32 H new ATOM 0 HD21 LEU A 15 10.816 0.869 4.806 1.00 22.04 H new ATOM 0 HD22 LEU A 15 11.509 2.411 4.249 1.00 22.04 H new ATOM 0 HD23 LEU A 15 9.745 2.235 4.411 1.00 22.04 H new ATOM 261 N GLY A 16 11.946 4.408 -0.379 1.00 62.14 N ATOM 262 CA GLY A 16 12.686 4.488 -1.625 1.00 63.11 C ATOM 263 C GLY A 16 13.822 5.490 -1.562 1.00 13.24 C ATOM 264 O GLY A 16 14.710 5.487 -2.414 1.00 14.14 O ATOM 0 H GLY A 16 11.176 5.072 -0.294 1.00 62.14 H new ATOM 0 HA2 GLY A 16 13.087 3.504 -1.870 1.00 63.11 H new ATOM 0 HA3 GLY A 16 12.006 4.765 -2.431 1.00 63.11 H new ATOM 268 N ALA A 17 13.793 6.351 -0.550 1.00 13.51 N ATOM 269 CA ALA A 17 14.827 7.364 -0.378 1.00 64.35 C ATOM 270 C ALA A 17 16.111 6.749 0.169 1.00 43.24 C ATOM 271 O ALA A 17 17.210 7.106 -0.254 1.00 45.11 O ATOM 272 CB ALA A 17 14.335 8.471 0.542 1.00 25.54 C ATOM 0 H ALA A 17 13.064 6.367 0.163 1.00 13.51 H new ATOM 0 HA ALA A 17 15.048 7.792 -1.356 1.00 64.35 H new ATOM 0 HB1 ALA A 17 15.118 9.220 0.661 1.00 25.54 H new ATOM 0 HB2 ALA A 17 13.450 8.937 0.109 1.00 25.54 H new ATOM 0 HB3 ALA A 17 14.084 8.050 1.516 1.00 25.54 H new ATOM 278 N ALA A 18 15.964 5.824 1.112 1.00 41.34 N ATOM 279 CA ALA A 18 17.112 5.160 1.715 1.00 22.54 C ATOM 280 C ALA A 18 17.442 3.862 0.985 1.00 43.31 C ATOM 281 O ALA A 18 18.158 3.007 1.509 1.00 55.31 O ATOM 282 CB ALA A 18 16.849 4.886 3.189 1.00 73.43 C ATOM 0 H ALA A 18 15.061 5.518 1.474 1.00 41.34 H new ATOM 0 HA ALA A 18 17.972 5.824 1.627 1.00 22.54 H new ATOM 0 HB1 ALA A 18 17.715 4.390 3.627 1.00 73.43 H new ATOM 0 HB2 ALA A 18 16.670 5.828 3.708 1.00 73.43 H new ATOM 0 HB3 ALA A 18 15.974 4.244 3.289 1.00 73.43 H new ATOM 288 N LEU A 19 16.917 3.721 -0.227 1.00 52.20 N ATOM 289 CA LEU A 19 17.155 2.527 -1.030 1.00 63.10 C ATOM 290 C LEU A 19 17.922 2.871 -2.303 1.00 73.22 C ATOM 291 O LEU A 19 18.516 1.998 -2.936 1.00 70.24 O ATOM 292 CB LEU A 19 15.828 1.854 -1.386 1.00 3.31 C ATOM 293 CG LEU A 19 15.897 0.361 -1.706 1.00 23.45 C ATOM 294 CD1 LEU A 19 14.812 -0.396 -0.956 1.00 73.33 C ATOM 295 CD2 LEU A 19 15.774 0.130 -3.205 1.00 35.35 C ATOM 0 H LEU A 19 16.324 4.419 -0.675 1.00 52.20 H new ATOM 0 HA LEU A 19 17.758 1.837 -0.440 1.00 63.10 H new ATOM 0 HB2 LEU A 19 15.138 1.995 -0.555 1.00 3.31 H new ATOM 0 HB3 LEU A 19 15.401 2.370 -2.246 1.00 3.31 H new ATOM 0 HG LEU A 19 16.866 -0.017 -1.380 1.00 23.45 H new ATOM 0 HD11 LEU A 19 14.877 -1.457 -1.196 1.00 73.33 H new ATOM 0 HD12 LEU A 19 14.947 -0.258 0.117 1.00 73.33 H new ATOM 0 HD13 LEU A 19 13.834 -0.016 -1.250 1.00 73.33 H new ATOM 0 HD21 LEU A 19 15.825 -0.939 -3.414 1.00 35.35 H new ATOM 0 HD22 LEU A 19 14.820 0.523 -3.557 1.00 35.35 H new ATOM 0 HD23 LEU A 19 16.588 0.640 -3.720 1.00 35.35 H new ATOM 307 N ILE A 20 17.905 4.148 -2.671 1.00 23.52 N ATOM 308 CA ILE A 20 18.602 4.607 -3.866 1.00 74.31 C ATOM 309 C ILE A 20 19.812 5.460 -3.504 1.00 11.55 C ATOM 310 O ILE A 20 19.855 6.653 -3.802 1.00 3.21 O ATOM 311 CB ILE A 20 17.669 5.421 -4.783 1.00 24.22 C ATOM 312 CG1 ILE A 20 16.363 4.661 -5.022 1.00 12.31 C ATOM 313 CG2 ILE A 20 18.360 5.726 -6.104 1.00 10.55 C ATOM 314 CD1 ILE A 20 16.549 3.359 -5.769 1.00 52.21 C ATOM 0 H ILE A 20 17.416 4.883 -2.159 1.00 23.52 H new ATOM 0 HA ILE A 20 18.936 3.716 -4.398 1.00 74.31 H new ATOM 0 HB ILE A 20 17.433 6.365 -4.292 1.00 24.22 H new ATOM 0 HG12 ILE A 20 15.891 4.455 -4.061 1.00 12.31 H new ATOM 0 HG13 ILE A 20 15.679 5.298 -5.583 1.00 12.31 H new ATOM 0 HG21 ILE A 20 17.689 6.301 -6.741 1.00 10.55 H new ATOM 0 HG22 ILE A 20 19.266 6.303 -5.916 1.00 10.55 H new ATOM 0 HG23 ILE A 20 18.621 4.792 -6.602 1.00 10.55 H new ATOM 0 HD11 ILE A 20 15.582 2.875 -5.902 1.00 52.21 H new ATOM 0 HD12 ILE A 20 16.992 3.559 -6.744 1.00 52.21 H new ATOM 0 HD13 ILE A 20 17.207 2.703 -5.199 1.00 52.21 H new ATOM 326 N GLY A 21 20.795 4.840 -2.859 1.00 24.03 N ATOM 327 CA GLY A 21 21.994 5.558 -2.467 1.00 65.43 C ATOM 328 C GLY A 21 22.906 4.727 -1.586 1.00 32.41 C ATOM 329 O GLY A 21 24.124 4.897 -1.606 1.00 43.13 O ATOM 0 H GLY A 21 20.783 3.853 -2.601 1.00 24.03 H new ATOM 0 HA2 GLY A 21 22.538 5.865 -3.360 1.00 65.43 H new ATOM 0 HA3 GLY A 21 21.712 6.468 -1.937 1.00 65.43 H new ATOM 333 N ALA A 22 22.314 3.826 -0.808 1.00 61.35 N ATOM 334 CA ALA A 22 23.081 2.965 0.084 1.00 51.22 C ATOM 335 C ALA A 22 22.735 1.497 -0.139 1.00 24.33 C ATOM 336 O ALA A 22 22.968 0.656 0.731 1.00 43.25 O ATOM 337 CB ALA A 22 22.833 3.354 1.534 1.00 60.12 C ATOM 0 H ALA A 22 21.306 3.674 -0.778 1.00 61.35 H new ATOM 0 HA ALA A 22 24.139 3.100 -0.141 1.00 51.22 H new ATOM 0 HB1 ALA A 22 23.412 2.703 2.189 1.00 60.12 H new ATOM 0 HB2 ALA A 22 23.137 4.389 1.690 1.00 60.12 H new ATOM 0 HB3 ALA A 22 21.772 3.249 1.763 1.00 60.12 H new ATOM 343 N ILE A 23 22.179 1.195 -1.307 1.00 13.22 N ATOM 344 CA ILE A 23 21.802 -0.172 -1.643 1.00 32.25 C ATOM 345 C ILE A 23 22.261 -0.539 -3.050 1.00 31.34 C ATOM 346 O ILE A 23 23.089 -1.432 -3.230 1.00 52.43 O ATOM 347 CB ILE A 23 20.279 -0.377 -1.542 1.00 33.32 C ATOM 348 CG1 ILE A 23 19.750 0.202 -0.228 1.00 30.10 C ATOM 349 CG2 ILE A 23 19.935 -1.855 -1.652 1.00 32.22 C ATOM 350 CD1 ILE A 23 20.313 -0.476 1.001 1.00 3.03 C ATOM 0 H ILE A 23 21.980 1.879 -2.037 1.00 13.22 H new ATOM 0 HA ILE A 23 22.296 -0.822 -0.921 1.00 32.25 H new ATOM 0 HB ILE A 23 19.801 0.150 -2.368 1.00 33.32 H new ATOM 0 HG12 ILE A 23 19.987 1.265 -0.187 1.00 30.10 H new ATOM 0 HG13 ILE A 23 18.663 0.117 -0.214 1.00 30.10 H new ATOM 0 HG21 ILE A 23 18.855 -1.984 -1.579 1.00 32.22 H new ATOM 0 HG22 ILE A 23 20.282 -2.239 -2.611 1.00 32.22 H new ATOM 0 HG23 ILE A 23 20.421 -2.403 -0.845 1.00 32.22 H new ATOM 0 HD11 ILE A 23 19.894 -0.014 1.895 1.00 3.03 H new ATOM 0 HD12 ILE A 23 20.053 -1.535 0.984 1.00 3.03 H new ATOM 0 HD13 ILE A 23 21.398 -0.369 1.011 1.00 3.03 H new ATOM 362 N ALA A 24 21.718 0.157 -4.043 1.00 65.45 N ATOM 363 CA ALA A 24 22.075 -0.093 -5.434 1.00 61.25 C ATOM 364 C ALA A 24 22.207 1.213 -6.211 1.00 34.24 C ATOM 365 O ALA A 24 21.410 1.518 -7.098 1.00 50.51 O ATOM 366 CB ALA A 24 21.042 -0.997 -6.090 1.00 73.21 C ATOM 0 H ALA A 24 21.030 0.898 -3.910 1.00 65.45 H new ATOM 0 HA ALA A 24 23.043 -0.594 -5.450 1.00 61.25 H new ATOM 0 HB1 ALA A 24 21.321 -1.175 -7.128 1.00 73.21 H new ATOM 0 HB2 ALA A 24 20.999 -1.947 -5.558 1.00 73.21 H new ATOM 0 HB3 ALA A 24 20.064 -0.517 -6.055 1.00 73.21 H new ATOM 372 N PRO A 25 23.235 2.004 -5.870 1.00 21.42 N ATOM 373 CA PRO A 25 23.495 3.290 -6.523 1.00 13.01 C ATOM 374 C PRO A 25 23.972 3.124 -7.962 1.00 32.04 C ATOM 375 O PRO A 25 25.082 2.653 -8.208 1.00 63.02 O ATOM 376 CB PRO A 25 24.599 3.909 -5.662 1.00 35.35 C ATOM 377 CG PRO A 25 25.286 2.746 -5.034 1.00 31.52 C ATOM 378 CD PRO A 25 24.224 1.702 -4.821 1.00 50.42 C ATOM 0 HA PRO A 25 22.595 3.901 -6.591 1.00 13.01 H new ATOM 0 HB2 PRO A 25 25.289 4.498 -6.266 1.00 35.35 H new ATOM 0 HB3 PRO A 25 24.185 4.579 -4.908 1.00 35.35 H new ATOM 0 HG2 PRO A 25 26.081 2.368 -5.677 1.00 31.52 H new ATOM 0 HG3 PRO A 25 25.749 3.030 -4.089 1.00 31.52 H new ATOM 0 HD2 PRO A 25 24.625 0.694 -4.925 1.00 50.42 H new ATOM 0 HD3 PRO A 25 23.787 1.770 -3.825 1.00 50.42 H new ATOM 386 N LYS A 26 23.126 3.514 -8.909 1.00 40.12 N ATOM 387 CA LYS A 26 23.461 3.411 -10.324 1.00 61.55 C ATOM 388 C LYS A 26 23.533 4.791 -10.969 1.00 51.11 C ATOM 389 O LYS A 26 23.222 4.954 -12.149 1.00 71.22 O ATOM 390 CB LYS A 26 22.427 2.549 -11.053 1.00 0.12 C ATOM 391 CG LYS A 26 21.003 2.775 -10.576 1.00 32.45 C ATOM 392 CD LYS A 26 20.529 4.185 -10.881 1.00 50.55 C ATOM 393 CE LYS A 26 19.031 4.330 -10.663 1.00 33.10 C ATOM 394 NZ LYS A 26 18.683 5.646 -10.059 1.00 75.03 N ATOM 0 H LYS A 26 22.203 3.905 -8.722 1.00 40.12 H new ATOM 0 HA LYS A 26 24.441 2.940 -10.406 1.00 61.55 H new ATOM 0 HB2 LYS A 26 22.481 2.757 -12.122 1.00 0.12 H new ATOM 0 HB3 LYS A 26 22.684 1.498 -10.920 1.00 0.12 H new ATOM 0 HG2 LYS A 26 20.339 2.056 -11.056 1.00 32.45 H new ATOM 0 HG3 LYS A 26 20.945 2.595 -9.502 1.00 32.45 H new ATOM 0 HD2 LYS A 26 21.060 4.894 -10.246 1.00 50.55 H new ATOM 0 HD3 LYS A 26 20.773 4.437 -11.913 1.00 50.55 H new ATOM 0 HE2 LYS A 26 18.513 4.219 -11.616 1.00 33.10 H new ATOM 0 HE3 LYS A 26 18.679 3.528 -10.014 1.00 33.10 H new ATOM 0 HZ1 LYS A 26 17.653 5.706 -9.926 1.00 75.03 H new ATOM 0 HZ2 LYS A 26 19.157 5.741 -9.138 1.00 75.03 H new ATOM 0 HZ3 LYS A 26 18.996 6.411 -10.690 1.00 75.03 H new ATOM 408 N LYS A 27 23.946 5.783 -10.188 1.00 2.14 N ATOM 409 CA LYS A 27 24.062 7.150 -10.682 1.00 60.12 C ATOM 410 C LYS A 27 25.453 7.406 -11.253 1.00 22.11 C ATOM 411 O LYS A 27 26.455 6.957 -10.696 1.00 64.02 O ATOM 412 CB LYS A 27 23.769 8.147 -9.559 1.00 55.10 C ATOM 413 CG LYS A 27 24.606 7.923 -8.312 1.00 64.22 C ATOM 414 CD LYS A 27 23.840 7.141 -7.259 1.00 22.44 C ATOM 415 CE LYS A 27 23.204 8.065 -6.231 1.00 64.52 C ATOM 416 NZ LYS A 27 21.787 7.698 -5.958 1.00 50.51 N ATOM 0 H LYS A 27 24.206 5.666 -9.209 1.00 2.14 H new ATOM 0 HA LYS A 27 23.331 7.285 -11.479 1.00 60.12 H new ATOM 0 HB2 LYS A 27 23.945 9.158 -9.927 1.00 55.10 H new ATOM 0 HB3 LYS A 27 22.714 8.083 -9.294 1.00 55.10 H new ATOM 0 HG2 LYS A 27 25.516 7.385 -8.576 1.00 64.22 H new ATOM 0 HG3 LYS A 27 24.912 8.885 -7.901 1.00 64.22 H new ATOM 0 HD2 LYS A 27 23.066 6.543 -7.740 1.00 22.44 H new ATOM 0 HD3 LYS A 27 24.514 6.447 -6.758 1.00 22.44 H new ATOM 0 HE2 LYS A 27 23.775 8.024 -5.303 1.00 64.52 H new ATOM 0 HE3 LYS A 27 23.250 9.093 -6.589 1.00 64.52 H new ATOM 0 HZ1 LYS A 27 21.389 8.351 -5.253 1.00 50.51 H new ATOM 0 HZ2 LYS A 27 21.236 7.761 -6.838 1.00 50.51 H new ATOM 0 HZ3 LYS A 27 21.745 6.725 -5.592 1.00 50.51 H new TER 430 LYS A 27