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+ 173:sc= -0.0076 (180deg=-0.165) 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+ 152:sc= -0.108 (180deg=-1.08) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.951 3.107 -2.523 1.00 41.24 N ATOM 2 CA LYS A 1 3.334 1.778 -2.983 1.00 71.44 C ATOM 3 C LYS A 1 2.340 1.251 -4.014 1.00 11.14 C ATOM 4 O LYS A 1 1.924 0.094 -3.955 1.00 73.23 O ATOM 5 CB LYS A 1 3.418 0.811 -1.800 1.00 64.10 C ATOM 6 CG LYS A 1 2.117 0.678 -1.029 1.00 75.00 C ATOM 7 CD LYS A 1 2.227 -0.357 0.078 1.00 70.55 C ATOM 8 CE LYS A 1 3.230 0.066 1.139 1.00 3.32 C ATOM 9 NZ LYS A 1 4.496 -0.713 1.048 1.00 3.53 N ATOM 0 H1 LYS A 1 3.571 3.395 -1.739 1.00 41.24 H new ATOM 0 H2 LYS A 1 3.044 3.785 -3.306 1.00 41.24 H new ATOM 0 H3 LYS A 1 1.964 3.090 -2.195 1.00 41.24 H new ATOM 0 HA LYS A 1 4.314 1.853 -3.454 1.00 71.44 H new ATOM 0 HB2 LYS A 1 3.716 -0.172 -2.165 1.00 64.10 H new ATOM 0 HB3 LYS A 1 4.200 1.149 -1.120 1.00 64.10 H new ATOM 0 HG2 LYS A 1 1.847 1.643 -0.600 1.00 75.00 H new ATOM 0 HG3 LYS A 1 1.315 0.397 -1.712 1.00 75.00 H new ATOM 0 HD2 LYS A 1 1.250 -0.505 0.538 1.00 70.55 H new ATOM 0 HD3 LYS A 1 2.527 -1.315 -0.347 1.00 70.55 H new ATOM 0 HE2 LYS A 1 3.449 1.128 1.029 1.00 3.32 H new ATOM 0 HE3 LYS A 1 2.791 -0.068 2.128 1.00 3.32 H new ATOM 0 HZ1 LYS A 1 5.153 -0.395 1.788 1.00 3.53 H new ATOM 0 HZ2 LYS A 1 4.291 -1.724 1.178 1.00 3.53 H new ATOM 0 HZ3 LYS A 1 4.928 -0.565 0.114 1.00 3.53 H new ATOM 23 N LYS A 2 1.964 2.107 -4.957 1.00 54.34 N ATOM 24 CA LYS A 2 1.021 1.729 -6.003 1.00 34.51 C ATOM 25 C LYS A 2 1.344 2.442 -7.312 1.00 12.13 C ATOM 26 O LYS A 2 1.122 3.646 -7.445 1.00 43.52 O ATOM 27 CB LYS A 2 -0.410 2.056 -5.571 1.00 14.42 C ATOM 28 CG LYS A 2 -0.563 3.445 -4.975 1.00 3.05 C ATOM 29 CD LYS A 2 -1.973 3.679 -4.460 1.00 51.41 C ATOM 30 CE LYS A 2 -1.964 4.330 -3.085 1.00 40.45 C ATOM 31 NZ LYS A 2 -3.135 5.229 -2.889 1.00 73.15 N ATOM 0 H LYS A 2 2.298 3.069 -5.019 1.00 54.34 H new ATOM 0 HA LYS A 2 1.109 0.655 -6.165 1.00 34.51 H new ATOM 0 HB2 LYS A 2 -1.071 1.965 -6.433 1.00 14.42 H new ATOM 0 HB3 LYS A 2 -0.737 1.318 -4.839 1.00 14.42 H new ATOM 0 HG2 LYS A 2 0.149 3.572 -4.159 1.00 3.05 H new ATOM 0 HG3 LYS A 2 -0.321 4.194 -5.729 1.00 3.05 H new ATOM 0 HD2 LYS A 2 -2.517 4.313 -5.160 1.00 51.41 H new ATOM 0 HD3 LYS A 2 -2.506 2.729 -4.410 1.00 51.41 H new ATOM 0 HE2 LYS A 2 -1.967 3.557 -2.317 1.00 40.45 H new ATOM 0 HE3 LYS A 2 -1.043 4.900 -2.959 1.00 40.45 H new ATOM 0 HZ1 LYS A 2 -3.092 5.653 -1.940 1.00 73.15 H new ATOM 0 HZ2 LYS A 2 -3.118 5.982 -3.606 1.00 73.15 H new ATOM 0 HZ3 LYS A 2 -4.013 4.680 -2.984 1.00 73.15 H new ATOM 45 N LEU A 3 1.867 1.692 -8.275 1.00 50.34 N ATOM 46 CA LEU A 3 2.219 2.253 -9.575 1.00 42.22 C ATOM 47 C LEU A 3 1.775 1.330 -10.705 1.00 54.12 C ATOM 48 O LEU A 3 0.786 1.599 -11.388 1.00 1.35 O ATOM 49 CB LEU A 3 3.728 2.490 -9.659 1.00 22.14 C ATOM 50 CG LEU A 3 4.598 1.591 -8.779 1.00 42.03 C ATOM 51 CD1 LEU A 3 5.896 1.243 -9.491 1.00 42.02 C ATOM 52 CD2 LEU A 3 4.884 2.265 -7.445 1.00 55.02 C ATOM 0 H LEU A 3 2.057 0.694 -8.181 1.00 50.34 H new ATOM 0 HA LEU A 3 1.701 3.206 -9.684 1.00 42.22 H new ATOM 0 HB2 LEU A 3 4.039 2.361 -10.696 1.00 22.14 H new ATOM 0 HB3 LEU A 3 3.928 3.528 -9.393 1.00 22.14 H new ATOM 0 HG LEU A 3 4.053 0.667 -8.587 1.00 42.03 H new ATOM 0 HD11 LEU A 3 6.502 0.603 -8.850 1.00 42.02 H new ATOM 0 HD12 LEU A 3 5.672 0.719 -10.420 1.00 42.02 H new ATOM 0 HD13 LEU A 3 6.445 2.158 -9.714 1.00 42.02 H new ATOM 0 HD21 LEU A 3 5.504 1.611 -6.832 1.00 55.02 H new ATOM 0 HD22 LEU A 3 5.408 3.205 -7.617 1.00 55.02 H new ATOM 0 HD23 LEU A 3 3.945 2.463 -6.929 1.00 55.02 H new ATOM 64 N SER A 4 2.510 0.240 -10.896 1.00 23.53 N ATOM 65 CA SER A 4 2.193 -0.723 -11.944 1.00 31.21 C ATOM 66 C SER A 4 0.758 -1.223 -11.806 1.00 21.32 C ATOM 67 O SER A 4 0.120 -1.590 -12.793 1.00 34.33 O ATOM 68 CB SER A 4 3.164 -1.904 -11.892 1.00 31.30 C ATOM 69 OG SER A 4 4.016 -1.914 -13.024 1.00 74.55 O ATOM 0 H SER A 4 3.330 0.001 -10.338 1.00 23.53 H new ATOM 0 HA SER A 4 2.294 -0.222 -12.907 1.00 31.21 H new ATOM 0 HB2 SER A 4 3.763 -1.847 -10.983 1.00 31.30 H new ATOM 0 HB3 SER A 4 2.604 -2.838 -11.846 1.00 31.30 H new ATOM 0 HG SER A 4 4.628 -2.677 -12.966 1.00 74.55 H new ATOM 75 N ILE A 5 0.258 -1.235 -10.575 1.00 2.33 N ATOM 76 CA ILE A 5 -1.101 -1.688 -10.307 1.00 22.42 C ATOM 77 C ILE A 5 -2.123 -0.819 -11.030 1.00 54.41 C ATOM 78 O ILE A 5 -3.225 -1.269 -11.346 1.00 21.34 O ATOM 79 CB ILE A 5 -1.411 -1.678 -8.798 1.00 65.42 C ATOM 80 CG1 ILE A 5 -2.697 -2.456 -8.514 1.00 74.04 C ATOM 81 CG2 ILE A 5 -1.526 -0.249 -8.291 1.00 12.13 C ATOM 82 CD1 ILE A 5 -2.455 -3.855 -7.994 1.00 34.43 C ATOM 0 H ILE A 5 0.774 -0.936 -9.747 1.00 2.33 H new ATOM 0 HA ILE A 5 -1.171 -2.711 -10.677 1.00 22.42 H new ATOM 0 HB ILE A 5 -0.591 -2.165 -8.270 1.00 65.42 H new ATOM 0 HG12 ILE A 5 -3.292 -1.905 -7.786 1.00 74.04 H new ATOM 0 HG13 ILE A 5 -3.286 -2.514 -9.429 1.00 74.04 H new ATOM 0 HG21 ILE A 5 -1.745 -0.258 -7.223 1.00 12.13 H new ATOM 0 HG22 ILE A 5 -0.586 0.275 -8.464 1.00 12.13 H new ATOM 0 HG23 ILE A 5 -2.329 0.262 -8.822 1.00 12.13 H new ATOM 0 HD11 ILE A 5 -3.411 -4.347 -7.815 1.00 34.43 H new ATOM 0 HD12 ILE A 5 -1.887 -4.423 -8.730 1.00 34.43 H new ATOM 0 HD13 ILE A 5 -1.893 -3.804 -7.062 1.00 34.43 H new ATOM 94 N TYR A 6 -1.751 0.429 -11.291 1.00 42.34 N ATOM 95 CA TYR A 6 -2.636 1.363 -11.977 1.00 43.34 C ATOM 96 C TYR A 6 -2.049 1.782 -13.322 1.00 4.52 C ATOM 97 O TYR A 6 -2.567 2.681 -13.984 1.00 61.41 O ATOM 98 CB TYR A 6 -2.881 2.598 -11.108 1.00 71.13 C ATOM 99 CG TYR A 6 -4.315 2.741 -10.651 1.00 52.23 C ATOM 100 CD1 TYR A 6 -4.772 2.086 -9.514 1.00 43.22 C ATOM 101 CD2 TYR A 6 -5.214 3.533 -11.356 1.00 63.23 C ATOM 102 CE1 TYR A 6 -6.081 2.214 -9.094 1.00 32.24 C ATOM 103 CE2 TYR A 6 -6.525 3.667 -10.942 1.00 42.32 C ATOM 104 CZ TYR A 6 -6.954 3.006 -9.811 1.00 21.53 C ATOM 105 OH TYR A 6 -8.259 3.136 -9.394 1.00 42.31 O ATOM 0 H TYR A 6 -0.842 0.817 -11.038 1.00 42.34 H new ATOM 0 HA TYR A 6 -3.586 0.859 -12.157 1.00 43.34 H new ATOM 0 HB2 TYR A 6 -2.233 2.551 -10.233 1.00 71.13 H new ATOM 0 HB3 TYR A 6 -2.596 3.489 -11.668 1.00 71.13 H new ATOM 0 HD1 TYR A 6 -4.092 1.466 -8.949 1.00 43.22 H new ATOM 0 HD2 TYR A 6 -4.882 4.052 -12.243 1.00 63.23 H new ATOM 0 HE1 TYR A 6 -6.420 1.697 -8.209 1.00 32.24 H new ATOM 0 HE2 TYR A 6 -7.210 4.286 -11.502 1.00 42.32 H new ATOM 0 HH TYR A 6 -8.741 3.729 -10.008 1.00 42.31 H new ATOM 115 N GLU A 7 -0.964 1.124 -13.718 1.00 22.24 N ATOM 116 CA GLU A 7 -0.306 1.428 -14.983 1.00 24.12 C ATOM 117 C GLU A 7 -0.431 0.259 -15.956 1.00 53.31 C ATOM 118 O GLU A 7 -0.606 0.456 -17.159 1.00 35.52 O ATOM 119 CB GLU A 7 1.171 1.755 -14.749 1.00 72.14 C ATOM 120 CG GLU A 7 1.494 3.234 -14.878 1.00 63.11 C ATOM 121 CD GLU A 7 2.774 3.486 -15.652 1.00 10.14 C ATOM 122 OE1 GLU A 7 2.713 3.547 -16.897 1.00 72.02 O ATOM 123 OE2 GLU A 7 3.837 3.623 -15.010 1.00 71.22 O ATOM 0 H GLU A 7 -0.522 0.377 -13.181 1.00 22.24 H new ATOM 0 HA GLU A 7 -0.799 2.297 -15.420 1.00 24.12 H new ATOM 0 HB2 GLU A 7 1.457 1.415 -13.754 1.00 72.14 H new ATOM 0 HB3 GLU A 7 1.776 1.196 -15.463 1.00 72.14 H new ATOM 0 HG2 GLU A 7 0.667 3.741 -15.376 1.00 63.11 H new ATOM 0 HG3 GLU A 7 1.583 3.671 -13.883 1.00 63.11 H new ATOM 130 N ARG A 8 -0.340 -0.956 -15.427 1.00 20.32 N ATOM 131 CA ARG A 8 -0.441 -2.157 -16.248 1.00 15.30 C ATOM 132 C ARG A 8 -1.893 -2.612 -16.369 1.00 1.25 C ATOM 133 O ARG A 8 -2.228 -3.434 -17.221 1.00 51.04 O ATOM 134 CB ARG A 8 0.409 -3.281 -15.653 1.00 51.31 C ATOM 135 CG ARG A 8 -0.223 -3.946 -14.441 1.00 62.45 C ATOM 136 CD ARG A 8 0.825 -4.334 -13.410 1.00 33.33 C ATOM 137 NE ARG A 8 0.268 -4.396 -12.061 1.00 0.31 N ATOM 138 CZ ARG A 8 -0.432 -5.427 -11.601 1.00 53.51 C ATOM 139 NH1 ARG A 8 -0.660 -6.477 -12.378 1.00 10.33 N ATOM 140 NH2 ARG A 8 -0.906 -5.408 -10.362 1.00 31.42 N ATOM 0 H ARG A 8 -0.196 -1.135 -14.433 1.00 20.32 H new ATOM 0 HA ARG A 8 -0.069 -1.918 -17.244 1.00 15.30 H new ATOM 0 HB2 ARG A 8 0.587 -4.035 -16.419 1.00 51.31 H new ATOM 0 HB3 ARG A 8 1.382 -2.879 -15.370 1.00 51.31 H new ATOM 0 HG2 ARG A 8 -0.947 -3.268 -13.989 1.00 62.45 H new ATOM 0 HG3 ARG A 8 -0.771 -4.834 -14.756 1.00 62.45 H new ATOM 0 HD2 ARG A 8 1.250 -5.303 -13.672 1.00 33.33 H new ATOM 0 HD3 ARG A 8 1.641 -3.612 -13.433 1.00 33.33 H new ATOM 0 HE ARG A 8 0.425 -3.604 -11.438 1.00 0.31 H new ATOM 0 HH11 ARG A 8 -0.298 -6.494 -13.331 1.00 10.33 H new ATOM 0 HH12 ARG A 8 -1.198 -7.267 -12.022 1.00 10.33 H new ATOM 0 HH21 ARG A 8 -0.733 -4.601 -9.762 1.00 31.42 H new ATOM 0 HH22 ARG A 8 -1.443 -6.200 -10.009 1.00 31.42 H new ATOM 154 N VAL A 9 -2.750 -2.072 -15.508 1.00 55.12 N ATOM 155 CA VAL A 9 -4.166 -2.422 -15.518 1.00 41.43 C ATOM 156 C VAL A 9 -5.023 -1.233 -15.940 1.00 24.12 C ATOM 157 O VAL A 9 -5.970 -1.380 -16.712 1.00 23.43 O ATOM 158 CB VAL A 9 -4.633 -2.912 -14.135 1.00 23.01 C ATOM 159 CG1 VAL A 9 -6.087 -3.354 -14.188 1.00 31.42 C ATOM 160 CG2 VAL A 9 -3.741 -4.041 -13.642 1.00 20.44 C ATOM 0 H VAL A 9 -2.489 -1.391 -14.795 1.00 55.12 H new ATOM 0 HA VAL A 9 -4.287 -3.229 -16.241 1.00 41.43 H new ATOM 0 HB VAL A 9 -4.556 -2.084 -13.430 1.00 23.01 H new ATOM 0 HG11 VAL A 9 -6.399 -3.697 -13.202 1.00 31.42 H new ATOM 0 HG12 VAL A 9 -6.711 -2.515 -14.495 1.00 31.42 H new ATOM 0 HG13 VAL A 9 -6.194 -4.167 -14.906 1.00 31.42 H new ATOM 0 HG21 VAL A 9 -4.085 -4.376 -12.663 1.00 20.44 H new ATOM 0 HG22 VAL A 9 -3.784 -4.872 -14.346 1.00 20.44 H new ATOM 0 HG23 VAL A 9 -2.714 -3.685 -13.563 1.00 20.44 H new ATOM 170 N ALA A 10 -4.683 -0.055 -15.428 1.00 1.32 N ATOM 171 CA ALA A 10 -5.419 1.160 -15.753 1.00 54.41 C ATOM 172 C ALA A 10 -4.748 1.921 -16.891 1.00 43.41 C ATOM 173 O ALA A 10 -4.578 3.139 -16.822 1.00 4.41 O ATOM 174 CB ALA A 10 -5.543 2.048 -14.523 1.00 74.52 C ATOM 0 H ALA A 10 -3.902 0.084 -14.786 1.00 1.32 H new ATOM 0 HA ALA A 10 -6.418 0.872 -16.082 1.00 54.41 H new ATOM 0 HB1 ALA A 10 -6.095 2.952 -14.781 1.00 74.52 H new ATOM 0 HB2 ALA A 10 -6.074 1.510 -13.738 1.00 74.52 H new ATOM 0 HB3 ALA A 10 -4.549 2.319 -14.168 1.00 74.52 H new ATOM 180 N LEU A 11 -4.367 1.197 -17.937 1.00 60.23 N ATOM 181 CA LEU A 11 -3.713 1.804 -19.091 1.00 64.12 C ATOM 182 C LEU A 11 -3.388 0.754 -20.149 1.00 35.54 C ATOM 183 O LEU A 11 -3.408 1.037 -21.347 1.00 32.24 O ATOM 184 CB LEU A 11 -2.432 2.520 -18.658 1.00 31.22 C ATOM 185 CG LEU A 11 -2.240 3.937 -19.198 1.00 42.33 C ATOM 186 CD1 LEU A 11 -2.667 4.966 -18.163 1.00 21.13 C ATOM 187 CD2 LEU A 11 -0.791 4.160 -19.608 1.00 33.10 C ATOM 0 H LEU A 11 -4.500 0.188 -18.010 1.00 60.23 H new ATOM 0 HA LEU A 11 -4.400 2.530 -19.525 1.00 64.12 H new ATOM 0 HB2 LEU A 11 -2.414 2.562 -17.569 1.00 31.22 H new ATOM 0 HB3 LEU A 11 -1.579 1.916 -18.968 1.00 31.22 H new ATOM 0 HG LEU A 11 -2.869 4.057 -20.080 1.00 42.33 H new ATOM 0 HD11 LEU A 11 -2.523 5.969 -18.566 1.00 21.13 H new ATOM 0 HD12 LEU A 11 -3.719 4.821 -17.918 1.00 21.13 H new ATOM 0 HD13 LEU A 11 -2.065 4.847 -17.262 1.00 21.13 H new ATOM 0 HD21 LEU A 11 -0.673 5.174 -19.990 1.00 33.10 H new ATOM 0 HD22 LEU A 11 -0.143 4.020 -18.743 1.00 33.10 H new ATOM 0 HD23 LEU A 11 -0.519 3.446 -20.385 1.00 33.10 H new ATOM 199 N PHE A 12 -3.092 -0.461 -19.698 1.00 14.15 N ATOM 200 CA PHE A 12 -2.765 -1.555 -20.605 1.00 13.32 C ATOM 201 C PHE A 12 -4.027 -2.291 -21.046 1.00 41.22 C ATOM 202 O PHE A 12 -4.001 -3.077 -21.992 1.00 32.41 O ATOM 203 CB PHE A 12 -1.800 -2.533 -19.932 1.00 0.54 C ATOM 204 CG PHE A 12 -0.552 -2.787 -20.728 1.00 52.01 C ATOM 205 CD1 PHE A 12 0.224 -1.732 -21.180 1.00 23.11 C ATOM 206 CD2 PHE A 12 -0.155 -4.081 -21.025 1.00 15.05 C ATOM 207 CE1 PHE A 12 1.372 -1.964 -21.914 1.00 4.44 C ATOM 208 CE2 PHE A 12 0.992 -4.319 -21.758 1.00 10.34 C ATOM 209 CZ PHE A 12 1.757 -3.258 -22.202 1.00 24.42 C ATOM 0 H PHE A 12 -3.072 -0.713 -18.710 1.00 14.15 H new ATOM 0 HA PHE A 12 -2.285 -1.131 -21.487 1.00 13.32 H new ATOM 0 HB2 PHE A 12 -1.524 -2.142 -18.953 1.00 0.54 H new ATOM 0 HB3 PHE A 12 -2.313 -3.480 -19.764 1.00 0.54 H new ATOM 0 HD1 PHE A 12 -0.071 -0.717 -20.956 1.00 23.11 H new ATOM 0 HD2 PHE A 12 -0.749 -4.914 -20.679 1.00 15.05 H new ATOM 0 HE1 PHE A 12 1.968 -1.133 -22.262 1.00 4.44 H new ATOM 0 HE2 PHE A 12 1.290 -5.332 -21.983 1.00 10.34 H new ATOM 0 HZ PHE A 12 2.655 -3.441 -22.774 1.00 24.42 H new ATOM 219 N GLY A 13 -5.131 -2.029 -20.353 1.00 20.31 N ATOM 220 CA GLY A 13 -6.387 -2.675 -20.687 1.00 11.31 C ATOM 221 C GLY A 13 -7.518 -1.682 -20.870 1.00 33.45 C ATOM 222 O GLY A 13 -8.637 -2.062 -21.214 1.00 75.03 O ATOM 0 H GLY A 13 -5.178 -1.381 -19.567 1.00 20.31 H new ATOM 0 HA2 GLY A 13 -6.263 -3.253 -21.603 1.00 11.31 H new ATOM 0 HA3 GLY A 13 -6.650 -3.380 -19.899 1.00 11.31 H new ATOM 226 N VAL A 14 -7.228 -0.406 -20.636 1.00 65.44 N ATOM 227 CA VAL A 14 -8.229 0.644 -20.777 1.00 31.15 C ATOM 228 C VAL A 14 -8.277 1.170 -22.207 1.00 11.15 C ATOM 229 O VAL A 14 -9.350 1.461 -22.737 1.00 10.40 O ATOM 230 CB VAL A 14 -7.950 1.817 -19.819 1.00 1.25 C ATOM 231 CG1 VAL A 14 -8.998 2.906 -19.988 1.00 34.04 C ATOM 232 CG2 VAL A 14 -7.904 1.329 -18.378 1.00 44.14 C ATOM 0 H VAL A 14 -6.307 -0.075 -20.348 1.00 65.44 H new ATOM 0 HA VAL A 14 -9.192 0.199 -20.525 1.00 31.15 H new ATOM 0 HB VAL A 14 -6.977 2.241 -20.066 1.00 1.25 H new ATOM 0 HG11 VAL A 14 -8.784 3.726 -19.303 1.00 34.04 H new ATOM 0 HG12 VAL A 14 -8.977 3.275 -21.013 1.00 34.04 H new ATOM 0 HG13 VAL A 14 -9.985 2.498 -19.769 1.00 34.04 H new ATOM 0 HG21 VAL A 14 -7.706 2.171 -17.715 1.00 44.14 H new ATOM 0 HG22 VAL A 14 -8.861 0.878 -18.116 1.00 44.14 H new ATOM 0 HG23 VAL A 14 -7.112 0.588 -18.270 1.00 44.14 H new ATOM 242 N LEU A 15 -7.108 1.289 -22.827 1.00 14.44 N ATOM 243 CA LEU A 15 -7.016 1.780 -24.197 1.00 50.42 C ATOM 244 C LEU A 15 -7.296 0.662 -25.196 1.00 51.32 C ATOM 245 O LEU A 15 -7.256 0.874 -26.407 1.00 64.45 O ATOM 246 CB LEU A 15 -5.630 2.375 -24.455 1.00 32.53 C ATOM 247 CG LEU A 15 -4.443 1.449 -24.188 1.00 22.32 C ATOM 248 CD1 LEU A 15 -4.247 0.484 -25.347 1.00 44.42 C ATOM 249 CD2 LEU A 15 -3.178 2.260 -23.946 1.00 70.33 C ATOM 0 H LEU A 15 -6.211 1.052 -22.403 1.00 14.44 H new ATOM 0 HA LEU A 15 -7.768 2.557 -24.329 1.00 50.42 H new ATOM 0 HB2 LEU A 15 -5.584 2.701 -25.494 1.00 32.53 H new ATOM 0 HB3 LEU A 15 -5.517 3.265 -23.836 1.00 32.53 H new ATOM 0 HG LEU A 15 -4.655 0.868 -23.291 1.00 22.32 H new ATOM 0 HD11 LEU A 15 -3.398 -0.167 -25.139 1.00 44.42 H new ATOM 0 HD12 LEU A 15 -5.145 -0.120 -25.473 1.00 44.42 H new ATOM 0 HD13 LEU A 15 -4.057 1.047 -26.261 1.00 44.42 H new ATOM 0 HD21 LEU A 15 -2.343 1.585 -23.758 1.00 70.33 H new ATOM 0 HD22 LEU A 15 -2.962 2.868 -24.825 1.00 70.33 H new ATOM 0 HD23 LEU A 15 -3.322 2.909 -23.082 1.00 70.33 H new ATOM 261 N GLY A 16 -7.583 -0.529 -24.679 1.00 4.30 N ATOM 262 CA GLY A 16 -7.868 -1.662 -25.539 1.00 64.04 C ATOM 263 C GLY A 16 -8.978 -1.373 -26.530 1.00 61.11 C ATOM 264 O GLY A 16 -9.094 -2.043 -27.556 1.00 23.44 O ATOM 0 H GLY A 16 -7.623 -0.729 -23.680 1.00 4.30 H new ATOM 0 HA2 GLY A 16 -6.964 -1.939 -26.081 1.00 64.04 H new ATOM 0 HA3 GLY A 16 -8.147 -2.519 -24.926 1.00 64.04 H new ATOM 268 N ALA A 17 -9.798 -0.373 -26.223 1.00 22.44 N ATOM 269 CA ALA A 17 -10.904 0.003 -27.094 1.00 32.31 C ATOM 270 C ALA A 17 -10.579 1.269 -27.879 1.00 22.11 C ATOM 271 O ALA A 17 -11.248 1.592 -28.860 1.00 34.25 O ATOM 272 CB ALA A 17 -12.175 0.196 -26.280 1.00 21.02 C ATOM 0 H ALA A 17 -9.717 0.191 -25.377 1.00 22.44 H new ATOM 0 HA ALA A 17 -11.062 -0.805 -27.808 1.00 32.31 H new ATOM 0 HB1 ALA A 17 -12.993 0.477 -26.944 1.00 21.02 H new ATOM 0 HB2 ALA A 17 -12.425 -0.734 -25.769 1.00 21.02 H new ATOM 0 HB3 ALA A 17 -12.019 0.984 -25.543 1.00 21.02 H new ATOM 278 N ALA A 18 -9.547 1.983 -27.440 1.00 71.34 N ATOM 279 CA ALA A 18 -9.133 3.213 -28.103 1.00 64.01 C ATOM 280 C ALA A 18 -8.188 2.920 -29.264 1.00 75.22 C ATOM 281 O ALA A 18 -8.305 3.513 -30.338 1.00 31.24 O ATOM 282 CB ALA A 18 -8.470 4.152 -27.106 1.00 53.20 C ATOM 0 H ALA A 18 -8.983 1.730 -26.629 1.00 71.34 H new ATOM 0 HA ALA A 18 -10.023 3.697 -28.506 1.00 64.01 H new ATOM 0 HB1 ALA A 18 -8.166 5.067 -27.615 1.00 53.20 H new ATOM 0 HB2 ALA A 18 -9.175 4.396 -26.312 1.00 53.20 H new ATOM 0 HB3 ALA A 18 -7.593 3.667 -26.677 1.00 53.20 H new ATOM 288 N LEU A 19 -7.253 2.003 -29.043 1.00 32.21 N ATOM 289 CA LEU A 19 -6.288 1.631 -30.071 1.00 44.23 C ATOM 290 C LEU A 19 -6.872 0.584 -31.014 1.00 41.21 C ATOM 291 O LEU A 19 -6.427 0.443 -32.154 1.00 2.55 O ATOM 292 CB LEU A 19 -5.007 1.096 -29.427 1.00 54.22 C ATOM 293 CG LEU A 19 -3.784 2.010 -29.505 1.00 51.34 C ATOM 294 CD1 LEU A 19 -3.087 2.085 -28.156 1.00 44.21 C ATOM 295 CD2 LEU A 19 -2.822 1.523 -30.579 1.00 21.11 C ATOM 0 H LEU A 19 -7.143 1.503 -28.161 1.00 32.21 H new ATOM 0 HA LEU A 19 -6.051 2.523 -30.651 1.00 44.23 H new ATOM 0 HB2 LEU A 19 -5.212 0.886 -28.377 1.00 54.22 H new ATOM 0 HB3 LEU A 19 -4.756 0.146 -29.899 1.00 54.22 H new ATOM 0 HG LEU A 19 -4.119 3.012 -29.773 1.00 51.34 H new ATOM 0 HD11 LEU A 19 -2.219 2.740 -28.231 1.00 44.21 H new ATOM 0 HD12 LEU A 19 -3.777 2.481 -27.411 1.00 44.21 H new ATOM 0 HD13 LEU A 19 -2.764 1.088 -27.857 1.00 44.21 H new ATOM 0 HD21 LEU A 19 -1.957 2.185 -30.621 1.00 21.11 H new ATOM 0 HD22 LEU A 19 -2.493 0.511 -30.341 1.00 21.11 H new ATOM 0 HD23 LEU A 19 -3.326 1.523 -31.546 1.00 21.11 H new ATOM 307 N ILE A 20 -7.872 -0.146 -30.532 1.00 61.11 N ATOM 308 CA ILE A 20 -8.519 -1.178 -31.333 1.00 52.51 C ATOM 309 C ILE A 20 -9.879 -0.708 -31.838 1.00 73.44 C ATOM 310 O ILE A 20 -10.457 -1.308 -32.744 1.00 53.20 O ATOM 311 CB ILE A 20 -8.703 -2.480 -30.532 1.00 10.10 C ATOM 312 CG1 ILE A 20 -7.404 -2.851 -29.814 1.00 44.51 C ATOM 313 CG2 ILE A 20 -9.148 -3.608 -31.450 1.00 64.44 C ATOM 314 CD1 ILE A 20 -7.510 -4.110 -28.984 1.00 32.33 C ATOM 0 H ILE A 20 -8.252 -0.042 -29.591 1.00 61.11 H new ATOM 0 HA ILE A 20 -7.866 -1.374 -32.183 1.00 52.51 H new ATOM 0 HB ILE A 20 -9.478 -2.321 -29.782 1.00 10.10 H new ATOM 0 HG12 ILE A 20 -6.614 -2.979 -30.554 1.00 44.51 H new ATOM 0 HG13 ILE A 20 -7.106 -2.024 -29.169 1.00 44.51 H new ATOM 0 HG21 ILE A 20 -9.274 -4.522 -30.869 1.00 64.44 H new ATOM 0 HG22 ILE A 20 -10.095 -3.343 -31.919 1.00 64.44 H new ATOM 0 HG23 ILE A 20 -8.394 -3.769 -32.221 1.00 64.44 H new ATOM 0 HD11 ILE A 20 -6.552 -4.311 -28.504 1.00 32.33 H new ATOM 0 HD12 ILE A 20 -8.277 -3.979 -28.221 1.00 32.33 H new ATOM 0 HD13 ILE A 20 -7.777 -4.948 -29.627 1.00 32.33 H new ATOM 326 N GLY A 21 -10.385 0.370 -31.247 1.00 23.11 N ATOM 327 CA GLY A 21 -11.673 0.903 -31.651 1.00 65.14 C ATOM 328 C GLY A 21 -11.725 1.232 -33.130 1.00 74.42 C ATOM 329 O GLY A 21 -12.804 1.304 -33.719 1.00 22.24 O ATOM 0 H GLY A 21 -9.926 0.884 -30.495 1.00 23.11 H new ATOM 0 HA2 GLY A 21 -12.453 0.179 -31.415 1.00 65.14 H new ATOM 0 HA3 GLY A 21 -11.888 1.802 -31.074 1.00 65.14 H new ATOM 333 N ALA A 22 -10.558 1.433 -33.732 1.00 63.11 N ATOM 334 CA ALA A 22 -10.475 1.756 -35.151 1.00 75.42 C ATOM 335 C ALA A 22 -9.026 1.785 -35.624 1.00 51.32 C ATOM 336 O ALA A 22 -8.605 2.720 -36.306 1.00 52.14 O ATOM 337 CB ALA A 22 -11.151 3.090 -35.429 1.00 2.41 C ATOM 0 H ALA A 22 -9.656 1.378 -33.259 1.00 63.11 H new ATOM 0 HA ALA A 22 -10.995 0.976 -35.707 1.00 75.42 H new ATOM 0 HB1 ALA A 22 -11.081 3.319 -36.492 1.00 2.41 H new ATOM 0 HB2 ALA A 22 -12.200 3.034 -35.138 1.00 2.41 H new ATOM 0 HB3 ALA A 22 -10.657 3.875 -34.856 1.00 2.41 H new ATOM 343 N ILE A 23 -8.268 0.758 -35.257 1.00 63.24 N ATOM 344 CA ILE A 23 -6.866 0.667 -35.645 1.00 45.12 C ATOM 345 C ILE A 23 -6.114 1.947 -35.295 1.00 14.21 C ATOM 346 O ILE A 23 -5.379 2.492 -36.118 1.00 14.44 O ATOM 347 CB ILE A 23 -6.715 0.393 -37.153 1.00 51.22 C ATOM 348 CG1 ILE A 23 -7.720 -0.669 -37.604 1.00 14.43 C ATOM 349 CG2 ILE A 23 -5.294 -0.046 -37.473 1.00 2.34 C ATOM 350 CD1 ILE A 23 -7.598 -1.975 -36.851 1.00 5.11 C ATOM 0 H ILE A 23 -8.601 -0.023 -34.692 1.00 63.24 H new ATOM 0 HA ILE A 23 -6.439 -0.167 -35.088 1.00 45.12 H new ATOM 0 HB ILE A 23 -6.920 1.315 -37.696 1.00 51.22 H new ATOM 0 HG12 ILE A 23 -8.730 -0.279 -37.477 1.00 14.43 H new ATOM 0 HG13 ILE A 23 -7.583 -0.859 -38.669 1.00 14.43 H new ATOM 0 HG21 ILE A 23 -5.204 -0.236 -38.543 1.00 2.34 H new ATOM 0 HG22 ILE A 23 -4.597 0.740 -37.184 1.00 2.34 H new ATOM 0 HG23 ILE A 23 -5.062 -0.957 -36.922 1.00 2.34 H new ATOM 0 HD11 ILE A 23 -8.341 -2.680 -37.223 1.00 5.11 H new ATOM 0 HD12 ILE A 23 -6.600 -2.388 -36.998 1.00 5.11 H new ATOM 0 HD13 ILE A 23 -7.765 -1.799 -35.788 1.00 5.11 H new ATOM 362 N ALA A 24 -6.303 2.421 -34.068 1.00 33.44 N ATOM 363 CA ALA A 24 -5.641 3.634 -33.607 1.00 3.34 C ATOM 364 C ALA A 24 -5.856 4.783 -34.586 1.00 40.11 C ATOM 365 O ALA A 24 -4.955 5.175 -35.329 1.00 34.43 O ATOM 366 CB ALA A 24 -4.154 3.380 -33.406 1.00 40.44 C ATOM 0 H ALA A 24 -6.910 1.983 -33.375 1.00 33.44 H new ATOM 0 HA ALA A 24 -6.082 3.918 -32.652 1.00 3.34 H new ATOM 0 HB1 ALA A 24 -3.672 4.295 -33.061 1.00 40.44 H new ATOM 0 HB2 ALA A 24 -4.016 2.595 -32.662 1.00 40.44 H new ATOM 0 HB3 ALA A 24 -3.707 3.068 -34.350 1.00 40.44 H new ATOM 372 N PRO A 25 -7.077 5.337 -34.590 1.00 55.13 N ATOM 373 CA PRO A 25 -7.439 6.449 -35.474 1.00 53.14 C ATOM 374 C PRO A 25 -6.744 7.749 -35.085 1.00 42.11 C ATOM 375 O PRO A 25 -6.483 8.604 -35.932 1.00 34.00 O ATOM 376 CB PRO A 25 -8.953 6.575 -35.285 1.00 20.12 C ATOM 377 CG PRO A 25 -9.213 6.014 -33.929 1.00 41.23 C ATOM 378 CD PRO A 25 -8.199 4.921 -33.732 1.00 53.10 C ATOM 0 HA PRO A 25 -7.138 6.264 -36.505 1.00 53.14 H new ATOM 0 HB2 PRO A 25 -9.275 7.614 -35.352 1.00 20.12 H new ATOM 0 HB3 PRO A 25 -9.495 6.023 -36.053 1.00 20.12 H new ATOM 0 HG2 PRO A 25 -9.112 6.783 -33.163 1.00 41.23 H new ATOM 0 HG3 PRO A 25 -10.228 5.623 -33.856 1.00 41.23 H new ATOM 0 HD2 PRO A 25 -7.897 4.837 -32.688 1.00 53.10 H new ATOM 0 HD3 PRO A 25 -8.593 3.949 -34.029 1.00 53.10 H new ATOM 386 N LYS A 26 -6.445 7.892 -33.798 1.00 43.34 N ATOM 387 CA LYS A 26 -5.777 9.087 -33.296 1.00 15.40 C ATOM 388 C LYS A 26 -5.051 8.795 -31.987 1.00 10.31 C ATOM 389 O LYS A 26 -4.790 9.700 -31.194 1.00 13.40 O ATOM 390 CB LYS A 26 -6.792 10.214 -33.088 1.00 73.10 C ATOM 391 CG LYS A 26 -6.576 11.405 -34.006 1.00 22.34 C ATOM 392 CD LYS A 26 -7.775 11.638 -34.909 1.00 70.32 C ATOM 393 CE LYS A 26 -8.882 12.389 -34.184 1.00 65.44 C ATOM 394 NZ LYS A 26 -9.167 13.705 -34.820 1.00 72.40 N ATOM 0 H LYS A 26 -6.655 7.195 -33.084 1.00 43.34 H new ATOM 0 HA LYS A 26 -5.042 9.400 -34.037 1.00 15.40 H new ATOM 0 HB2 LYS A 26 -7.796 9.821 -33.247 1.00 73.10 H new ATOM 0 HB3 LYS A 26 -6.742 10.550 -32.052 1.00 73.10 H new ATOM 0 HG2 LYS A 26 -6.391 12.297 -33.408 1.00 22.34 H new ATOM 0 HG3 LYS A 26 -5.687 11.239 -34.615 1.00 22.34 H new ATOM 0 HD2 LYS A 26 -7.465 12.204 -35.788 1.00 70.32 H new ATOM 0 HD3 LYS A 26 -8.156 10.680 -35.264 1.00 70.32 H new ATOM 0 HE2 LYS A 26 -9.789 11.784 -34.179 1.00 65.44 H new ATOM 0 HE3 LYS A 26 -8.596 12.543 -33.144 1.00 65.44 H new ATOM 0 HZ1 LYS A 26 -9.927 14.186 -34.297 1.00 72.40 H new ATOM 0 HZ2 LYS A 26 -8.309 14.292 -34.802 1.00 72.40 H new ATOM 0 HZ3 LYS A 26 -9.465 13.557 -35.805 1.00 72.40 H new ATOM 408 N LYS A 27 -4.725 7.526 -31.767 1.00 11.11 N ATOM 409 CA LYS A 27 -4.026 7.114 -30.556 1.00 0.14 C ATOM 410 C LYS A 27 -2.524 7.015 -30.801 1.00 61.14 C ATOM 411 O LYS A 27 -1.719 7.402 -29.953 1.00 54.15 O ATOM 412 CB LYS A 27 -4.563 5.768 -30.065 1.00 32.22 C ATOM 413 CG LYS A 27 -6.077 5.660 -30.122 1.00 72.43 C ATOM 414 CD LYS A 27 -6.743 6.635 -29.166 1.00 4.10 C ATOM 415 CE LYS A 27 -8.064 7.145 -29.720 1.00 50.22 C ATOM 416 NZ LYS A 27 -9.099 7.274 -28.657 1.00 22.50 N ATOM 0 H LYS A 27 -4.934 6.764 -32.412 1.00 11.11 H new ATOM 0 HA LYS A 27 -4.202 7.870 -29.791 1.00 0.14 H new ATOM 0 HB2 LYS A 27 -4.127 4.971 -30.667 1.00 32.22 H new ATOM 0 HB3 LYS A 27 -4.234 5.608 -29.038 1.00 32.22 H new ATOM 0 HG2 LYS A 27 -6.418 5.856 -31.139 1.00 72.43 H new ATOM 0 HG3 LYS A 27 -6.379 4.643 -29.874 1.00 72.43 H new ATOM 0 HD2 LYS A 27 -6.914 6.146 -28.207 1.00 4.10 H new ATOM 0 HD3 LYS A 27 -6.076 7.477 -28.980 1.00 4.10 H new ATOM 0 HE2 LYS A 27 -7.909 8.114 -30.195 1.00 50.22 H new ATOM 0 HE3 LYS A 27 -8.420 6.464 -30.493 1.00 50.22 H new ATOM 0 HZ1 LYS A 27 -9.775 8.020 -28.919 1.00 22.50 H new ATOM 0 HZ2 LYS A 27 -9.604 6.371 -28.553 1.00 22.50 H new ATOM 0 HZ3 LYS A 27 -8.642 7.521 -27.756 1.00 22.50 H new TER 430 LYS A 27