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+ 156:sc= -0.213 (180deg=-1.08) 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 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+ -160:sc= 0 (180deg=-0.449) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.321 0.424 -8.547 1.00 12.24 N ATOM 2 CA LYS A 1 -1.231 -0.247 -7.848 1.00 13.53 C ATOM 3 C LYS A 1 -0.482 0.729 -6.946 1.00 25.32 C ATOM 4 O LYS A 1 0.729 0.609 -6.755 1.00 32.24 O ATOM 5 CB LYS A 1 -0.264 -0.875 -8.853 1.00 43.11 C ATOM 6 CG LYS A 1 0.320 0.121 -9.840 1.00 52.31 C ATOM 7 CD LYS A 1 0.831 -0.569 -11.093 1.00 64.51 C ATOM 8 CE LYS A 1 0.813 0.366 -12.292 1.00 73.13 C ATOM 9 NZ LYS A 1 1.379 -0.280 -13.509 1.00 34.43 N ATOM 0 H1 LYS A 1 -2.549 -0.098 -9.417 1.00 12.24 H new ATOM 0 H2 LYS A 1 -3.160 0.456 -7.933 1.00 12.24 H new ATOM 0 H3 LYS A 1 -2.033 1.393 -8.791 1.00 12.24 H new ATOM 0 HA LYS A 1 -1.660 -1.033 -7.226 1.00 13.53 H new ATOM 0 HB2 LYS A 1 0.550 -1.355 -8.310 1.00 43.11 H new ATOM 0 HB3 LYS A 1 -0.784 -1.658 -9.405 1.00 43.11 H new ATOM 0 HG2 LYS A 1 -0.440 0.854 -10.111 1.00 52.31 H new ATOM 0 HG3 LYS A 1 1.135 0.668 -9.367 1.00 52.31 H new ATOM 0 HD2 LYS A 1 1.847 -0.926 -10.924 1.00 64.51 H new ATOM 0 HD3 LYS A 1 0.216 -1.444 -11.304 1.00 64.51 H new ATOM 0 HE2 LYS A 1 -0.211 0.681 -12.491 1.00 73.13 H new ATOM 0 HE3 LYS A 1 1.384 1.265 -12.060 1.00 73.13 H new ATOM 0 HZ1 LYS A 1 1.349 0.390 -14.304 1.00 34.43 H new ATOM 0 HZ2 LYS A 1 2.365 -0.558 -13.328 1.00 34.43 H new ATOM 0 HZ3 LYS A 1 0.819 -1.124 -13.746 1.00 34.43 H new ATOM 23 N LYS A 2 -1.208 1.694 -6.392 1.00 71.43 N ATOM 24 CA LYS A 2 -0.613 2.688 -5.508 1.00 11.42 C ATOM 25 C LYS A 2 -1.524 2.973 -4.318 1.00 31.32 C ATOM 26 O LYS A 2 -2.742 3.082 -4.467 1.00 42.02 O ATOM 27 CB LYS A 2 -0.339 3.984 -6.275 1.00 11.12 C ATOM 28 CG LYS A 2 0.499 3.785 -7.526 1.00 33.31 C ATOM 29 CD LYS A 2 0.367 4.961 -8.479 1.00 31.04 C ATOM 30 CE LYS A 2 1.667 5.743 -8.582 1.00 2.34 C ATOM 31 NZ LYS A 2 1.537 6.920 -9.485 1.00 73.21 N ATOM 0 H LYS A 2 -2.211 1.808 -6.540 1.00 71.43 H new ATOM 0 HA LYS A 2 0.329 2.287 -5.134 1.00 11.42 H new ATOM 0 HB2 LYS A 2 -1.289 4.439 -6.553 1.00 11.12 H new ATOM 0 HB3 LYS A 2 0.170 4.686 -5.615 1.00 11.12 H new ATOM 0 HG2 LYS A 2 1.545 3.657 -7.248 1.00 33.31 H new ATOM 0 HG3 LYS A 2 0.189 2.870 -8.031 1.00 33.31 H new ATOM 0 HD2 LYS A 2 0.079 4.600 -9.466 1.00 31.04 H new ATOM 0 HD3 LYS A 2 -0.430 5.621 -8.136 1.00 31.04 H new ATOM 0 HE2 LYS A 2 1.969 6.078 -7.590 1.00 2.34 H new ATOM 0 HE3 LYS A 2 2.456 5.088 -8.951 1.00 2.34 H new ATOM 0 HZ1 LYS A 2 2.444 7.426 -9.528 1.00 73.21 H new ATOM 0 HZ2 LYS A 2 1.274 6.599 -10.439 1.00 73.21 H new ATOM 0 HZ3 LYS A 2 0.802 7.558 -9.120 1.00 73.21 H new ATOM 45 N LEU A 3 -0.927 3.093 -3.137 1.00 71.21 N ATOM 46 CA LEU A 3 -1.685 3.366 -1.921 1.00 1.31 C ATOM 47 C LEU A 3 -2.593 4.578 -2.106 1.00 71.31 C ATOM 48 O LEU A 3 -3.808 4.439 -2.249 1.00 1.20 O ATOM 49 CB LEU A 3 -0.734 3.602 -0.746 1.00 40.32 C ATOM 50 CG LEU A 3 -0.315 2.359 0.039 1.00 72.33 C ATOM 51 CD1 LEU A 3 -1.527 1.697 0.676 1.00 20.31 C ATOM 52 CD2 LEU A 3 0.416 1.378 -0.866 1.00 42.02 C ATOM 0 H LEU A 3 0.079 3.006 -2.996 1.00 71.21 H new ATOM 0 HA LEU A 3 -2.308 2.497 -1.708 1.00 1.31 H new ATOM 0 HB2 LEU A 3 0.165 4.088 -1.124 1.00 40.32 H new ATOM 0 HB3 LEU A 3 -1.208 4.300 -0.056 1.00 40.32 H new ATOM 0 HG LEU A 3 0.365 2.666 0.833 1.00 72.33 H new ATOM 0 HD11 LEU A 3 -1.210 0.814 1.231 1.00 20.31 H new ATOM 0 HD12 LEU A 3 -2.009 2.399 1.356 1.00 20.31 H new ATOM 0 HD13 LEU A 3 -2.232 1.403 -0.102 1.00 20.31 H new ATOM 0 HD21 LEU A 3 0.707 0.499 -0.290 1.00 42.02 H new ATOM 0 HD22 LEU A 3 -0.241 1.076 -1.682 1.00 42.02 H new ATOM 0 HD23 LEU A 3 1.307 1.855 -1.275 1.00 42.02 H new ATOM 64 N SER A 4 -1.995 5.765 -2.105 1.00 33.24 N ATOM 65 CA SER A 4 -2.750 7.001 -2.271 1.00 14.12 C ATOM 66 C SER A 4 -1.823 8.212 -2.243 1.00 42.15 C ATOM 67 O SER A 4 -0.600 8.071 -2.258 1.00 23.01 O ATOM 68 CB SER A 4 -3.808 7.129 -1.173 1.00 3.45 C ATOM 69 OG SER A 4 -5.082 7.415 -1.722 1.00 73.34 O ATOM 0 H SER A 4 -0.990 5.897 -1.991 1.00 33.24 H new ATOM 0 HA SER A 4 -3.246 6.967 -3.241 1.00 14.12 H new ATOM 0 HB2 SER A 4 -3.855 6.203 -0.600 1.00 3.45 H new ATOM 0 HB3 SER A 4 -3.522 7.919 -0.479 1.00 3.45 H new ATOM 0 HG SER A 4 -5.740 7.490 -1.000 1.00 73.34 H new ATOM 75 N ILE A 5 -2.414 9.401 -2.204 1.00 50.41 N ATOM 76 CA ILE A 5 -1.642 10.637 -2.174 1.00 3.24 C ATOM 77 C ILE A 5 -1.188 10.967 -0.756 1.00 14.44 C ATOM 78 O ILE A 5 -0.318 11.815 -0.552 1.00 75.41 O ATOM 79 CB ILE A 5 -2.453 11.822 -2.730 1.00 51.11 C ATOM 80 CG1 ILE A 5 -1.562 13.059 -2.868 1.00 35.53 C ATOM 81 CG2 ILE A 5 -3.644 12.118 -1.830 1.00 62.34 C ATOM 82 CD1 ILE A 5 -2.224 14.201 -3.606 1.00 72.34 C ATOM 0 H ILE A 5 -3.425 9.535 -2.192 1.00 50.41 H new ATOM 0 HA ILE A 5 -0.768 10.478 -2.806 1.00 3.24 H new ATOM 0 HB ILE A 5 -2.827 11.555 -3.718 1.00 51.11 H new ATOM 0 HG12 ILE A 5 -1.271 13.400 -1.874 1.00 35.53 H new ATOM 0 HG13 ILE A 5 -0.647 12.781 -3.391 1.00 35.53 H new ATOM 0 HG21 ILE A 5 -4.207 12.958 -2.236 1.00 62.34 H new ATOM 0 HG22 ILE A 5 -4.288 11.240 -1.778 1.00 62.34 H new ATOM 0 HG23 ILE A 5 -3.291 12.368 -0.830 1.00 62.34 H new ATOM 0 HD11 ILE A 5 -1.535 15.043 -3.666 1.00 72.34 H new ATOM 0 HD12 ILE A 5 -2.491 13.878 -4.612 1.00 72.34 H new ATOM 0 HD13 ILE A 5 -3.124 14.506 -3.072 1.00 72.34 H new ATOM 94 N TYR A 6 -1.782 10.292 0.222 1.00 74.33 N ATOM 95 CA TYR A 6 -1.440 10.513 1.622 1.00 54.43 C ATOM 96 C TYR A 6 -0.721 9.301 2.205 1.00 11.13 C ATOM 97 O TYR A 6 -0.629 9.148 3.423 1.00 75.53 O ATOM 98 CB TYR A 6 -2.701 10.813 2.435 1.00 4.00 C ATOM 99 CG TYR A 6 -2.416 11.399 3.799 1.00 4.04 C ATOM 100 CD1 TYR A 6 -1.635 12.540 3.938 1.00 24.43 C ATOM 101 CD2 TYR A 6 -2.929 10.812 4.950 1.00 44.31 C ATOM 102 CE1 TYR A 6 -1.371 13.078 5.183 1.00 71.31 C ATOM 103 CE2 TYR A 6 -2.672 11.344 6.199 1.00 45.54 C ATOM 104 CZ TYR A 6 -1.892 12.477 6.310 1.00 61.21 C ATOM 105 OH TYR A 6 -1.633 13.011 7.552 1.00 61.35 O ATOM 0 H TYR A 6 -2.503 9.587 0.071 1.00 74.33 H new ATOM 0 HA TYR A 6 -0.769 11.370 1.675 1.00 54.43 H new ATOM 0 HB2 TYR A 6 -3.328 11.506 1.875 1.00 4.00 H new ATOM 0 HB3 TYR A 6 -3.273 9.893 2.556 1.00 4.00 H new ATOM 0 HD1 TYR A 6 -1.227 13.014 3.058 1.00 24.43 H new ATOM 0 HD2 TYR A 6 -3.539 9.925 4.866 1.00 44.31 H new ATOM 0 HE1 TYR A 6 -0.760 13.964 5.273 1.00 71.31 H new ATOM 0 HE2 TYR A 6 -3.079 10.876 7.083 1.00 45.54 H new ATOM 0 HH TYR A 6 -2.074 12.469 8.239 1.00 61.35 H new ATOM 115 N GLU A 7 -0.212 8.443 1.326 1.00 12.34 N ATOM 116 CA GLU A 7 0.499 7.244 1.754 1.00 50.30 C ATOM 117 C GLU A 7 1.680 6.954 0.832 1.00 11.20 C ATOM 118 O GLU A 7 2.828 6.904 1.274 1.00 70.14 O ATOM 119 CB GLU A 7 -0.449 6.044 1.779 1.00 33.32 C ATOM 120 CG GLU A 7 -1.405 6.048 2.960 1.00 32.23 C ATOM 121 CD GLU A 7 -2.703 6.772 2.658 1.00 22.22 C ATOM 122 OE1 GLU A 7 -3.316 6.479 1.610 1.00 1.55 O ATOM 123 OE2 GLU A 7 -3.105 7.631 3.471 1.00 71.15 O ATOM 0 H GLU A 7 -0.279 8.556 0.314 1.00 12.34 H new ATOM 0 HA GLU A 7 0.880 7.418 2.760 1.00 50.30 H new ATOM 0 HB2 GLU A 7 -1.027 6.029 0.855 1.00 33.32 H new ATOM 0 HB3 GLU A 7 0.140 5.127 1.802 1.00 33.32 H new ATOM 0 HG2 GLU A 7 -1.625 5.020 3.248 1.00 32.23 H new ATOM 0 HG3 GLU A 7 -0.920 6.521 3.814 1.00 32.23 H new ATOM 130 N ARG A 8 1.389 6.764 -0.451 1.00 33.34 N ATOM 131 CA ARG A 8 2.425 6.477 -1.435 1.00 23.21 C ATOM 132 C ARG A 8 3.375 7.662 -1.586 1.00 33.23 C ATOM 133 O ARG A 8 4.463 7.532 -2.147 1.00 32.44 O ATOM 134 CB ARG A 8 1.795 6.139 -2.787 1.00 52.53 C ATOM 135 CG ARG A 8 2.782 5.576 -3.796 1.00 23.21 C ATOM 136 CD ARG A 8 2.556 4.090 -4.026 1.00 64.30 C ATOM 137 NE ARG A 8 3.118 3.641 -5.297 1.00 65.01 N ATOM 138 CZ ARG A 8 3.150 2.369 -5.679 1.00 14.02 C ATOM 139 NH1 ARG A 8 2.653 1.425 -4.891 1.00 71.14 N ATOM 140 NH2 ARG A 8 3.678 2.039 -6.851 1.00 12.45 N ATOM 0 H ARG A 8 0.444 6.804 -0.833 1.00 33.34 H new ATOM 0 HA ARG A 8 2.996 5.618 -1.084 1.00 23.21 H new ATOM 0 HB2 ARG A 8 0.993 5.417 -2.634 1.00 52.53 H new ATOM 0 HB3 ARG A 8 1.339 7.038 -3.201 1.00 52.53 H new ATOM 0 HG2 ARG A 8 2.683 6.111 -4.741 1.00 23.21 H new ATOM 0 HG3 ARG A 8 3.800 5.740 -3.442 1.00 23.21 H new ATOM 0 HD2 ARG A 8 3.007 3.524 -3.210 1.00 64.30 H new ATOM 0 HD3 ARG A 8 1.487 3.879 -4.008 1.00 64.30 H new ATOM 0 HE ARG A 8 3.508 4.343 -5.926 1.00 65.01 H new ATOM 0 HH11 ARG A 8 2.245 1.675 -3.990 1.00 71.14 H new ATOM 0 HH12 ARG A 8 2.678 0.449 -5.186 1.00 71.14 H new ATOM 0 HH21 ARG A 8 4.060 2.762 -7.460 1.00 12.45 H new ATOM 0 HH22 ARG A 8 3.702 1.062 -7.143 1.00 12.45 H new ATOM 154 N VAL A 9 2.955 8.818 -1.081 1.00 72.14 N ATOM 155 CA VAL A 9 3.767 10.026 -1.159 1.00 64.03 C ATOM 156 C VAL A 9 4.747 10.105 0.006 1.00 10.52 C ATOM 157 O VAL A 9 5.776 10.774 -0.079 1.00 43.45 O ATOM 158 CB VAL A 9 2.891 11.292 -1.166 1.00 52.41 C ATOM 159 CG1 VAL A 9 2.491 11.673 0.251 1.00 0.03 C ATOM 160 CG2 VAL A 9 3.619 12.440 -1.850 1.00 33.01 C ATOM 0 H VAL A 9 2.057 8.943 -0.614 1.00 72.14 H new ATOM 0 HA VAL A 9 4.323 9.974 -2.095 1.00 64.03 H new ATOM 0 HB VAL A 9 1.982 11.081 -1.730 1.00 52.41 H new ATOM 0 HG11 VAL A 9 1.872 12.570 0.226 1.00 0.03 H new ATOM 0 HG12 VAL A 9 1.928 10.856 0.702 1.00 0.03 H new ATOM 0 HG13 VAL A 9 3.386 11.866 0.842 1.00 0.03 H new ATOM 0 HG21 VAL A 9 2.985 13.327 -1.846 1.00 33.01 H new ATOM 0 HG22 VAL A 9 4.545 12.653 -1.316 1.00 33.01 H new ATOM 0 HG23 VAL A 9 3.849 12.163 -2.879 1.00 33.01 H new ATOM 170 N ALA A 10 4.419 9.418 1.095 1.00 25.32 N ATOM 171 CA ALA A 10 5.272 9.408 2.278 1.00 53.13 C ATOM 172 C ALA A 10 6.042 8.097 2.389 1.00 61.15 C ATOM 173 O ALA A 10 7.124 8.048 2.975 1.00 44.43 O ATOM 174 CB ALA A 10 4.439 9.641 3.530 1.00 44.01 C ATOM 0 H ALA A 10 3.569 8.861 1.183 1.00 25.32 H new ATOM 0 HA ALA A 10 5.996 10.217 2.180 1.00 53.13 H new ATOM 0 HB1 ALA A 10 5.088 9.631 4.406 1.00 44.01 H new ATOM 0 HB2 ALA A 10 3.939 10.607 3.460 1.00 44.01 H new ATOM 0 HB3 ALA A 10 3.693 8.852 3.623 1.00 44.01 H new ATOM 180 N LEU A 11 5.478 7.035 1.823 1.00 2.32 N ATOM 181 CA LEU A 11 6.112 5.722 1.859 1.00 23.10 C ATOM 182 C LEU A 11 7.215 5.621 0.810 1.00 72.32 C ATOM 183 O LEU A 11 8.046 4.714 0.853 1.00 23.33 O ATOM 184 CB LEU A 11 5.071 4.625 1.629 1.00 24.22 C ATOM 185 CG LEU A 11 4.387 4.076 2.881 1.00 14.35 C ATOM 186 CD1 LEU A 11 2.883 3.985 2.671 1.00 2.32 C ATOM 187 CD2 LEU A 11 4.959 2.715 3.249 1.00 11.14 C ATOM 0 H LEU A 11 4.583 7.058 1.334 1.00 2.32 H new ATOM 0 HA LEU A 11 6.560 5.589 2.844 1.00 23.10 H new ATOM 0 HB2 LEU A 11 4.303 5.015 0.961 1.00 24.22 H new ATOM 0 HB3 LEU A 11 5.554 3.797 1.110 1.00 24.22 H new ATOM 0 HG LEU A 11 4.578 4.763 3.706 1.00 14.35 H new ATOM 0 HD11 LEU A 11 2.413 3.592 3.573 1.00 2.32 H new ATOM 0 HD12 LEU A 11 2.485 4.977 2.457 1.00 2.32 H new ATOM 0 HD13 LEU A 11 2.672 3.321 1.833 1.00 2.32 H new ATOM 0 HD21 LEU A 11 4.460 2.340 4.143 1.00 11.14 H new ATOM 0 HD22 LEU A 11 4.800 2.019 2.426 1.00 11.14 H new ATOM 0 HD23 LEU A 11 6.027 2.810 3.443 1.00 11.14 H new ATOM 199 N PHE A 12 7.217 6.559 -0.131 1.00 74.14 N ATOM 200 CA PHE A 12 8.218 6.576 -1.191 1.00 51.25 C ATOM 201 C PHE A 12 9.262 7.659 -0.936 1.00 11.32 C ATOM 202 O PHE A 12 10.420 7.525 -1.327 1.00 64.13 O ATOM 203 CB PHE A 12 7.550 6.806 -2.549 1.00 22.11 C ATOM 204 CG PHE A 12 6.997 5.553 -3.165 1.00 30.44 C ATOM 205 CD1 PHE A 12 6.124 4.744 -2.455 1.00 73.34 C ATOM 206 CD2 PHE A 12 7.350 5.184 -4.453 1.00 32.44 C ATOM 207 CE1 PHE A 12 5.614 3.590 -3.019 1.00 71.44 C ATOM 208 CE2 PHE A 12 6.843 4.031 -5.022 1.00 72.41 C ATOM 209 CZ PHE A 12 5.973 3.233 -4.305 1.00 11.23 C ATOM 0 H PHE A 12 6.537 7.317 -0.181 1.00 74.14 H new ATOM 0 HA PHE A 12 8.719 5.608 -1.199 1.00 51.25 H new ATOM 0 HB2 PHE A 12 6.743 7.529 -2.430 1.00 22.11 H new ATOM 0 HB3 PHE A 12 8.276 7.247 -3.232 1.00 22.11 H new ATOM 0 HD1 PHE A 12 5.839 5.018 -1.450 1.00 73.34 H new ATOM 0 HD2 PHE A 12 8.029 5.804 -5.019 1.00 32.44 H new ATOM 0 HE1 PHE A 12 4.935 2.967 -2.455 1.00 71.44 H new ATOM 0 HE2 PHE A 12 7.127 3.754 -6.027 1.00 72.41 H new ATOM 0 HZ PHE A 12 5.574 2.332 -4.748 1.00 11.23 H new ATOM 219 N GLY A 13 8.842 8.734 -0.276 1.00 15.42 N ATOM 220 CA GLY A 13 9.751 9.826 0.021 1.00 62.45 C ATOM 221 C GLY A 13 10.482 9.631 1.334 1.00 34.14 C ATOM 222 O GLY A 13 11.516 10.253 1.576 1.00 13.55 O ATOM 0 H GLY A 13 7.888 8.868 0.059 1.00 15.42 H new ATOM 0 HA2 GLY A 13 10.478 9.919 -0.786 1.00 62.45 H new ATOM 0 HA3 GLY A 13 9.192 10.761 0.055 1.00 62.45 H new ATOM 226 N VAL A 14 9.942 8.765 2.187 1.00 45.11 N ATOM 227 CA VAL A 14 10.549 8.490 3.484 1.00 44.42 C ATOM 228 C VAL A 14 11.110 7.074 3.539 1.00 23.11 C ATOM 229 O VAL A 14 12.091 6.809 4.236 1.00 51.30 O ATOM 230 CB VAL A 14 9.535 8.674 4.628 1.00 1.23 C ATOM 231 CG1 VAL A 14 10.224 8.544 5.978 1.00 33.23 C ATOM 232 CG2 VAL A 14 8.833 10.018 4.506 1.00 13.15 C ATOM 0 H VAL A 14 9.086 8.242 2.003 1.00 45.11 H new ATOM 0 HA VAL A 14 11.362 9.205 3.611 1.00 44.42 H new ATOM 0 HB VAL A 14 8.783 7.889 4.554 1.00 1.23 H new ATOM 0 HG11 VAL A 14 9.492 8.677 6.774 1.00 33.23 H new ATOM 0 HG12 VAL A 14 10.676 7.556 6.062 1.00 33.23 H new ATOM 0 HG13 VAL A 14 10.998 9.306 6.066 1.00 33.23 H new ATOM 0 HG21 VAL A 14 8.120 10.131 5.323 1.00 13.15 H new ATOM 0 HG22 VAL A 14 9.570 10.819 4.554 1.00 13.15 H new ATOM 0 HG23 VAL A 14 8.305 10.068 3.554 1.00 13.15 H new ATOM 242 N LEU A 15 10.483 6.166 2.800 1.00 35.22 N ATOM 243 CA LEU A 15 10.919 4.774 2.764 1.00 41.31 C ATOM 244 C LEU A 15 11.546 4.435 1.415 1.00 12.22 C ATOM 245 O LEU A 15 12.353 3.513 1.309 1.00 50.04 O ATOM 246 CB LEU A 15 9.738 3.842 3.039 1.00 25.55 C ATOM 247 CG LEU A 15 9.927 2.840 4.179 1.00 35.51 C ATOM 248 CD1 LEU A 15 9.179 3.298 5.422 1.00 44.12 C ATOM 249 CD2 LEU A 15 9.459 1.455 3.754 1.00 24.13 C ATOM 0 H LEU A 15 9.671 6.368 2.217 1.00 35.22 H new ATOM 0 HA LEU A 15 11.672 4.634 3.540 1.00 41.31 H new ATOM 0 HB2 LEU A 15 8.862 4.453 3.260 1.00 25.55 H new ATOM 0 HB3 LEU A 15 9.518 3.287 2.127 1.00 25.55 H new ATOM 0 HG LEU A 15 10.989 2.787 4.418 1.00 35.51 H new ATOM 0 HD11 LEU A 15 9.325 2.573 6.222 1.00 44.12 H new ATOM 0 HD12 LEU A 15 9.559 4.269 5.738 1.00 44.12 H new ATOM 0 HD13 LEU A 15 8.116 3.381 5.197 1.00 44.12 H new ATOM 0 HD21 LEU A 15 9.601 0.755 4.577 1.00 24.13 H new ATOM 0 HD22 LEU A 15 8.403 1.494 3.488 1.00 24.13 H new ATOM 0 HD23 LEU A 15 10.038 1.124 2.892 1.00 24.13 H new ATOM 261 N GLY A 16 11.169 5.190 0.387 1.00 64.41 N ATOM 262 CA GLY A 16 11.706 4.955 -0.941 1.00 33.31 C ATOM 263 C GLY A 16 12.856 5.884 -1.275 1.00 15.44 C ATOM 264 O GLY A 16 13.609 5.637 -2.216 1.00 1.54 O ATOM 0 H GLY A 16 10.502 5.959 0.450 1.00 64.41 H new ATOM 0 HA2 GLY A 16 12.045 3.922 -1.015 1.00 33.31 H new ATOM 0 HA3 GLY A 16 10.913 5.084 -1.678 1.00 33.31 H new ATOM 268 N ALA A 17 12.990 6.958 -0.502 1.00 73.34 N ATOM 269 CA ALA A 17 14.056 7.927 -0.721 1.00 11.42 C ATOM 270 C ALA A 17 15.395 7.392 -0.226 1.00 20.32 C ATOM 271 O ALA A 17 16.426 7.582 -0.870 1.00 24.43 O ATOM 272 CB ALA A 17 13.723 9.242 -0.031 1.00 23.15 C ATOM 0 H ALA A 17 12.374 7.178 0.280 1.00 73.34 H new ATOM 0 HA ALA A 17 14.139 8.102 -1.794 1.00 11.42 H new ATOM 0 HB1 ALA A 17 14.528 9.957 -0.203 1.00 23.15 H new ATOM 0 HB2 ALA A 17 12.792 9.639 -0.435 1.00 23.15 H new ATOM 0 HB3 ALA A 17 13.610 9.073 1.040 1.00 23.15 H new ATOM 278 N ALA A 18 15.372 6.722 0.922 1.00 15.31 N ATOM 279 CA ALA A 18 16.584 6.158 1.502 1.00 12.24 C ATOM 280 C ALA A 18 16.779 4.710 1.065 1.00 5.52 C ATOM 281 O ALA A 18 17.549 3.966 1.674 1.00 62.00 O ATOM 282 CB ALA A 18 16.535 6.251 3.020 1.00 10.23 C ATOM 0 H ALA A 18 14.527 6.557 1.468 1.00 15.31 H new ATOM 0 HA ALA A 18 17.434 6.737 1.141 1.00 12.24 H new ATOM 0 HB1 ALA A 18 17.447 5.826 3.440 1.00 10.23 H new ATOM 0 HB2 ALA A 18 16.451 7.296 3.318 1.00 10.23 H new ATOM 0 HB3 ALA A 18 15.672 5.698 3.391 1.00 10.23 H new ATOM 288 N LEU A 19 16.078 4.317 0.008 1.00 64.12 N ATOM 289 CA LEU A 19 16.175 2.957 -0.511 1.00 34.21 C ATOM 290 C LEU A 19 16.750 2.952 -1.923 1.00 45.24 C ATOM 291 O LEU A 19 17.232 1.926 -2.404 1.00 70.04 O ATOM 292 CB LEU A 19 14.798 2.290 -0.507 1.00 20.21 C ATOM 293 CG LEU A 19 14.793 0.761 -0.460 1.00 11.52 C ATOM 294 CD1 LEU A 19 13.764 0.262 0.542 1.00 20.24 C ATOM 295 CD2 LEU A 19 14.517 0.186 -1.841 1.00 44.35 C ATOM 0 H LEU A 19 15.436 4.920 -0.507 1.00 64.12 H new ATOM 0 HA LEU A 19 16.847 2.395 0.137 1.00 34.21 H new ATOM 0 HB2 LEU A 19 14.239 2.662 0.352 1.00 20.21 H new ATOM 0 HB3 LEU A 19 14.260 2.608 -1.400 1.00 20.21 H new ATOM 0 HG LEU A 19 15.778 0.423 -0.138 1.00 11.52 H new ATOM 0 HD11 LEU A 19 13.774 -0.828 0.562 1.00 20.24 H new ATOM 0 HD12 LEU A 19 14.006 0.646 1.533 1.00 20.24 H new ATOM 0 HD13 LEU A 19 12.773 0.610 0.250 1.00 20.24 H new ATOM 0 HD21 LEU A 19 14.517 -0.903 -1.789 1.00 44.35 H new ATOM 0 HD22 LEU A 19 13.545 0.532 -2.192 1.00 44.35 H new ATOM 0 HD23 LEU A 19 15.291 0.516 -2.534 1.00 44.35 H new ATOM 307 N ILE A 20 16.699 4.105 -2.581 1.00 42.44 N ATOM 308 CA ILE A 20 17.219 4.234 -3.937 1.00 53.51 C ATOM 309 C ILE A 20 18.483 5.087 -3.963 1.00 14.44 C ATOM 310 O ILE A 20 18.500 6.173 -4.540 1.00 53.42 O ATOM 311 CB ILE A 20 16.174 4.856 -4.883 1.00 65.24 C ATOM 312 CG1 ILE A 20 14.835 4.128 -4.749 1.00 64.21 C ATOM 313 CG2 ILE A 20 16.668 4.807 -6.322 1.00 10.53 C ATOM 314 CD1 ILE A 20 14.889 2.679 -5.181 1.00 3.12 C ATOM 0 H ILE A 20 16.303 4.963 -2.197 1.00 42.44 H new ATOM 0 HA ILE A 20 17.456 3.227 -4.281 1.00 53.51 H new ATOM 0 HB ILE A 20 16.028 5.900 -4.604 1.00 65.24 H new ATOM 0 HG12 ILE A 20 14.506 4.177 -3.711 1.00 64.21 H new ATOM 0 HG13 ILE A 20 14.086 4.649 -5.346 1.00 64.21 H new ATOM 0 HG21 ILE A 20 15.919 5.250 -6.979 1.00 10.53 H new ATOM 0 HG22 ILE A 20 17.600 5.365 -6.406 1.00 10.53 H new ATOM 0 HG23 ILE A 20 16.839 3.771 -6.613 1.00 10.53 H new ATOM 0 HD11 ILE A 20 13.905 2.226 -5.059 1.00 3.12 H new ATOM 0 HD12 ILE A 20 15.187 2.622 -6.228 1.00 3.12 H new ATOM 0 HD13 ILE A 20 15.614 2.143 -4.568 1.00 3.12 H new ATOM 326 N GLY A 21 19.541 4.586 -3.333 1.00 42.20 N ATOM 327 CA GLY A 21 20.796 5.314 -3.297 1.00 0.22 C ATOM 328 C GLY A 21 21.813 4.670 -2.376 1.00 5.41 C ATOM 329 O GLY A 21 23.019 4.772 -2.604 1.00 35.03 O ATOM 0 H GLY A 21 19.552 3.689 -2.847 1.00 42.20 H new ATOM 0 HA2 GLY A 21 21.208 5.372 -4.304 1.00 0.22 H new ATOM 0 HA3 GLY A 21 20.610 6.337 -2.969 1.00 0.22 H new ATOM 333 N ALA A 22 21.328 4.007 -1.332 1.00 12.14 N ATOM 334 CA ALA A 22 22.203 3.344 -0.373 1.00 45.23 C ATOM 335 C ALA A 22 21.807 1.884 -0.186 1.00 71.33 C ATOM 336 O ALA A 22 22.153 1.261 0.818 1.00 34.30 O ATOM 337 CB ALA A 22 22.176 4.076 0.961 1.00 71.54 C ATOM 0 H ALA A 22 20.333 3.915 -1.128 1.00 12.14 H new ATOM 0 HA ALA A 22 23.219 3.369 -0.768 1.00 45.23 H new ATOM 0 HB1 ALA A 22 22.834 3.570 1.667 1.00 71.54 H new ATOM 0 HB2 ALA A 22 22.516 5.102 0.820 1.00 71.54 H new ATOM 0 HB3 ALA A 22 21.159 4.081 1.353 1.00 71.54 H new ATOM 343 N ILE A 23 21.080 1.344 -1.158 1.00 74.25 N ATOM 344 CA ILE A 23 20.637 -0.044 -1.100 1.00 52.31 C ATOM 345 C ILE A 23 20.878 -0.754 -2.428 1.00 13.11 C ATOM 346 O ILE A 23 21.661 -1.700 -2.504 1.00 41.22 O ATOM 347 CB ILE A 23 19.142 -0.143 -0.741 1.00 63.04 C ATOM 348 CG1 ILE A 23 18.822 0.756 0.454 1.00 14.14 C ATOM 349 CG2 ILE A 23 18.764 -1.586 -0.442 1.00 62.05 C ATOM 350 CD1 ILE A 23 19.549 0.360 1.720 1.00 10.23 C ATOM 0 H ILE A 23 20.785 1.846 -1.995 1.00 74.25 H new ATOM 0 HA ILE A 23 21.223 -0.530 -0.320 1.00 52.31 H new ATOM 0 HB ILE A 23 18.555 0.196 -1.594 1.00 63.04 H new ATOM 0 HG12 ILE A 23 19.080 1.785 0.203 1.00 14.14 H new ATOM 0 HG13 ILE A 23 17.748 0.732 0.639 1.00 14.14 H new ATOM 0 HG21 ILE A 23 17.705 -1.640 -0.190 1.00 62.05 H new ATOM 0 HG22 ILE A 23 18.960 -2.203 -1.319 1.00 62.05 H new ATOM 0 HG23 ILE A 23 19.356 -1.951 0.398 1.00 62.05 H new ATOM 0 HD11 ILE A 23 19.274 1.041 2.526 1.00 10.23 H new ATOM 0 HD12 ILE A 23 19.273 -0.658 1.995 1.00 10.23 H new ATOM 0 HD13 ILE A 23 20.625 0.411 1.553 1.00 10.23 H new ATOM 362 N ALA A 24 20.200 -0.290 -3.472 1.00 53.24 N ATOM 363 CA ALA A 24 20.343 -0.878 -4.798 1.00 52.25 C ATOM 364 C ALA A 24 20.381 0.201 -5.876 1.00 25.40 C ATOM 365 O ALA A 24 19.468 0.330 -6.691 1.00 42.44 O ATOM 366 CB ALA A 24 19.208 -1.855 -5.068 1.00 22.14 C ATOM 0 H ALA A 24 19.546 0.491 -3.425 1.00 53.24 H new ATOM 0 HA ALA A 24 21.289 -1.419 -4.828 1.00 52.25 H new ATOM 0 HB1 ALA A 24 19.328 -2.286 -6.062 1.00 22.14 H new ATOM 0 HB2 ALA A 24 19.227 -2.650 -4.323 1.00 22.14 H new ATOM 0 HB3 ALA A 24 18.255 -1.329 -5.013 1.00 22.14 H new ATOM 372 N PRO A 25 21.463 0.994 -5.881 1.00 53.34 N ATOM 373 CA PRO A 25 21.646 2.076 -6.854 1.00 31.22 C ATOM 374 C PRO A 25 21.903 1.552 -8.263 1.00 34.45 C ATOM 375 O PRO A 25 23.047 1.485 -8.713 1.00 15.12 O ATOM 376 CB PRO A 25 22.875 2.821 -6.328 1.00 64.12 C ATOM 377 CG PRO A 25 23.627 1.803 -5.541 1.00 42.54 C ATOM 378 CD PRO A 25 22.590 0.897 -4.939 1.00 60.40 C ATOM 0 HA PRO A 25 20.757 2.700 -6.941 1.00 31.22 H new ATOM 0 HB2 PRO A 25 23.479 3.215 -7.145 1.00 64.12 H new ATOM 0 HB3 PRO A 25 22.588 3.669 -5.706 1.00 64.12 H new ATOM 0 HG2 PRO A 25 24.311 1.244 -6.179 1.00 42.54 H new ATOM 0 HG3 PRO A 25 24.229 2.276 -4.766 1.00 42.54 H new ATOM 0 HD2 PRO A 25 22.953 -0.127 -4.851 1.00 60.40 H new ATOM 0 HD3 PRO A 25 22.306 1.221 -3.938 1.00 60.40 H new ATOM 386 N LYS A 26 20.831 1.180 -8.955 1.00 1.30 N ATOM 387 CA LYS A 26 20.939 0.663 -10.314 1.00 41.20 C ATOM 388 C LYS A 26 20.712 1.771 -11.337 1.00 52.34 C ATOM 389 O LYS A 26 20.137 1.540 -12.401 1.00 73.11 O ATOM 390 CB LYS A 26 19.928 -0.464 -10.535 1.00 23.45 C ATOM 391 CG LYS A 26 18.483 0.002 -10.518 1.00 1.41 C ATOM 392 CD LYS A 26 17.577 -1.012 -9.840 1.00 62.03 C ATOM 393 CE LYS A 26 16.892 -0.419 -8.618 1.00 64.14 C ATOM 394 NZ LYS A 26 15.643 -1.152 -8.272 1.00 61.14 N ATOM 0 H LYS A 26 19.877 1.227 -8.597 1.00 1.30 H new ATOM 0 HA LYS A 26 21.947 0.270 -10.447 1.00 41.20 H new ATOM 0 HB2 LYS A 26 20.135 -0.944 -11.492 1.00 23.45 H new ATOM 0 HB3 LYS A 26 20.066 -1.221 -9.763 1.00 23.45 H new ATOM 0 HG2 LYS A 26 18.414 0.957 -9.998 1.00 1.41 H new ATOM 0 HG3 LYS A 26 18.142 0.170 -11.540 1.00 1.41 H new ATOM 0 HD2 LYS A 26 16.824 -1.359 -10.548 1.00 62.03 H new ATOM 0 HD3 LYS A 26 18.162 -1.883 -9.544 1.00 62.03 H new ATOM 0 HE2 LYS A 26 17.576 -0.446 -7.770 1.00 64.14 H new ATOM 0 HE3 LYS A 26 16.658 0.629 -8.806 1.00 64.14 H new ATOM 0 HZ1 LYS A 26 15.206 -0.717 -7.434 1.00 61.14 H new ATOM 0 HZ2 LYS A 26 14.980 -1.105 -9.072 1.00 61.14 H new ATOM 0 HZ3 LYS A 26 15.869 -2.146 -8.068 1.00 61.14 H new ATOM 408 N LYS A 27 21.168 2.975 -11.010 1.00 0.51 N ATOM 409 CA LYS A 27 21.017 4.120 -11.901 1.00 64.41 C ATOM 410 C LYS A 27 22.259 4.301 -12.768 1.00 3.30 C ATOM 411 O LYS A 27 23.370 3.963 -12.357 1.00 53.32 O ATOM 412 CB LYS A 27 20.757 5.392 -11.092 1.00 31.14 C ATOM 413 CG LYS A 27 21.793 5.648 -10.011 1.00 41.21 C ATOM 414 CD LYS A 27 21.295 5.208 -8.645 1.00 14.22 C ATOM 415 CE LYS A 27 20.638 6.357 -7.894 1.00 64.04 C ATOM 416 NZ LYS A 27 21.465 6.811 -6.742 1.00 44.02 N ATOM 0 H LYS A 27 21.646 3.184 -10.133 1.00 0.51 H new ATOM 0 HA LYS A 27 20.164 3.932 -12.553 1.00 64.41 H new ATOM 0 HB2 LYS A 27 20.733 6.245 -11.770 1.00 31.14 H new ATOM 0 HB3 LYS A 27 19.772 5.324 -10.631 1.00 31.14 H new ATOM 0 HG2 LYS A 27 22.712 5.114 -10.253 1.00 41.21 H new ATOM 0 HG3 LYS A 27 22.038 6.710 -9.985 1.00 41.21 H new ATOM 0 HD2 LYS A 27 20.581 4.393 -8.762 1.00 14.22 H new ATOM 0 HD3 LYS A 27 22.129 4.819 -8.060 1.00 14.22 H new ATOM 0 HE2 LYS A 27 20.476 7.192 -8.576 1.00 64.04 H new ATOM 0 HE3 LYS A 27 19.657 6.043 -7.536 1.00 64.04 H new ATOM 0 HZ1 LYS A 27 20.867 7.334 -6.070 1.00 44.02 H new ATOM 0 HZ2 LYS A 27 21.880 5.985 -6.266 1.00 44.02 H new ATOM 0 HZ3 LYS A 27 22.226 7.432 -7.084 1.00 44.02 H new TER 430 LYS A 27