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 (180deg=-0.0398) 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+ 168:sc= -0.544 (180deg=-0.795) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.993 2.082 -1.141 1.00 53.03 N ATOM 2 CA LYS A 1 2.706 2.177 -2.409 1.00 43.42 C ATOM 3 C LYS A 1 1.924 1.494 -3.526 1.00 65.24 C ATOM 4 O LYS A 1 1.846 0.266 -3.582 1.00 41.45 O ATOM 5 CB LYS A 1 4.095 1.547 -2.285 1.00 3.21 C ATOM 6 CG LYS A 1 5.093 2.416 -1.538 1.00 33.30 C ATOM 7 CD LYS A 1 6.234 1.590 -0.968 1.00 11.11 C ATOM 8 CE LYS A 1 7.131 2.426 -0.068 1.00 61.00 C ATOM 9 NZ LYS A 1 8.079 3.264 -0.854 1.00 22.53 N ATOM 0 H1 LYS A 1 2.483 2.653 -0.423 1.00 53.03 H new ATOM 0 H2 LYS A 1 1.022 2.436 -1.261 1.00 53.03 H new ATOM 0 H3 LYS A 1 1.964 1.089 -0.833 1.00 53.03 H new ATOM 0 HA LYS A 1 2.813 3.233 -2.658 1.00 43.42 H new ATOM 0 HB2 LYS A 1 4.006 0.589 -1.773 1.00 3.21 H new ATOM 0 HB3 LYS A 1 4.481 1.340 -3.283 1.00 3.21 H new ATOM 0 HG2 LYS A 1 5.492 3.174 -2.212 1.00 33.30 H new ATOM 0 HG3 LYS A 1 4.585 2.943 -0.730 1.00 33.30 H new ATOM 0 HD2 LYS A 1 5.830 0.751 -0.402 1.00 11.11 H new ATOM 0 HD3 LYS A 1 6.824 1.171 -1.783 1.00 11.11 H new ATOM 0 HE2 LYS A 1 6.516 3.068 0.563 1.00 61.00 H new ATOM 0 HE3 LYS A 1 7.692 1.769 0.597 1.00 61.00 H new ATOM 0 HZ1 LYS A 1 8.673 3.819 -0.205 1.00 22.53 H new ATOM 0 HZ2 LYS A 1 8.683 2.650 -1.437 1.00 22.53 H new ATOM 0 HZ3 LYS A 1 7.544 3.909 -1.470 1.00 22.53 H new ATOM 23 N LYS A 2 1.348 2.296 -4.415 1.00 62.33 N ATOM 24 CA LYS A 2 0.575 1.769 -5.533 1.00 75.14 C ATOM 25 C LYS A 2 1.088 2.322 -6.859 1.00 24.51 C ATOM 26 O LYS A 2 1.177 3.536 -7.044 1.00 53.15 O ATOM 27 CB LYS A 2 -0.906 2.116 -5.364 1.00 34.31 C ATOM 28 CG LYS A 2 -1.150 3.558 -4.954 1.00 33.31 C ATOM 29 CD LYS A 2 -2.487 4.065 -5.468 1.00 50.13 C ATOM 30 CE LYS A 2 -2.306 5.193 -6.472 1.00 41.41 C ATOM 31 NZ LYS A 2 -1.939 4.682 -7.822 1.00 20.44 N ATOM 0 H LYS A 2 1.402 3.314 -4.383 1.00 62.33 H new ATOM 0 HA LYS A 2 0.690 0.685 -5.542 1.00 75.14 H new ATOM 0 HB2 LYS A 2 -1.426 1.921 -6.302 1.00 34.31 H new ATOM 0 HB3 LYS A 2 -1.342 1.455 -4.615 1.00 34.31 H new ATOM 0 HG2 LYS A 2 -1.123 3.638 -3.867 1.00 33.31 H new ATOM 0 HG3 LYS A 2 -0.348 4.188 -5.340 1.00 33.31 H new ATOM 0 HD2 LYS A 2 -3.033 3.245 -5.935 1.00 50.13 H new ATOM 0 HD3 LYS A 2 -3.091 4.415 -4.631 1.00 50.13 H new ATOM 0 HE2 LYS A 2 -3.229 5.769 -6.541 1.00 41.41 H new ATOM 0 HE3 LYS A 2 -1.531 5.873 -6.118 1.00 41.41 H new ATOM 0 HZ1 LYS A 2 -1.825 5.482 -8.477 1.00 20.44 H new ATOM 0 HZ2 LYS A 2 -1.045 4.153 -7.762 1.00 20.44 H new ATOM 0 HZ3 LYS A 2 -2.690 4.053 -8.171 1.00 20.44 H new ATOM 45 N LEU A 3 1.425 1.424 -7.778 1.00 71.42 N ATOM 46 CA LEU A 3 1.929 1.822 -9.088 1.00 73.42 C ATOM 47 C LEU A 3 1.460 0.853 -10.169 1.00 52.12 C ATOM 48 O LEU A 3 0.658 1.211 -11.032 1.00 44.03 O ATOM 49 CB LEU A 3 3.457 1.884 -9.071 1.00 70.03 C ATOM 50 CG LEU A 3 4.096 2.330 -7.756 1.00 1.02 C ATOM 51 CD1 LEU A 3 4.287 1.142 -6.825 1.00 50.34 C ATOM 52 CD2 LEU A 3 5.425 3.024 -8.017 1.00 12.42 C ATOM 0 H LEU A 3 1.358 0.416 -7.640 1.00 71.42 H new ATOM 0 HA LEU A 3 1.534 2.812 -9.317 1.00 73.42 H new ATOM 0 HB2 LEU A 3 3.844 0.896 -9.323 1.00 70.03 H new ATOM 0 HB3 LEU A 3 3.782 2.564 -9.859 1.00 70.03 H new ATOM 0 HG LEU A 3 3.426 3.041 -7.272 1.00 1.02 H new ATOM 0 HD11 LEU A 3 4.743 1.479 -5.894 1.00 50.34 H new ATOM 0 HD12 LEU A 3 3.319 0.688 -6.611 1.00 50.34 H new ATOM 0 HD13 LEU A 3 4.936 0.407 -7.302 1.00 50.34 H new ATOM 0 HD21 LEU A 3 5.865 3.335 -7.070 1.00 12.42 H new ATOM 0 HD22 LEU A 3 6.102 2.336 -8.523 1.00 12.42 H new ATOM 0 HD23 LEU A 3 5.261 3.900 -8.645 1.00 12.42 H new ATOM 64 N SER A 4 1.963 -0.376 -10.114 1.00 43.14 N ATOM 65 CA SER A 4 1.597 -1.396 -11.090 1.00 23.23 C ATOM 66 C SER A 4 0.106 -1.710 -11.014 1.00 22.10 C ATOM 67 O SER A 4 -0.508 -2.103 -12.007 1.00 4.34 O ATOM 68 CB SER A 4 2.411 -2.671 -10.856 1.00 11.51 C ATOM 69 OG SER A 4 3.695 -2.571 -11.446 1.00 62.24 O ATOM 0 H SER A 4 2.625 -0.690 -9.404 1.00 43.14 H new ATOM 0 HA SER A 4 1.819 -1.009 -12.084 1.00 23.23 H new ATOM 0 HB2 SER A 4 2.512 -2.850 -9.786 1.00 11.51 H new ATOM 0 HB3 SER A 4 1.881 -3.527 -11.274 1.00 11.51 H new ATOM 0 HG SER A 4 4.196 -3.397 -11.281 1.00 62.24 H new ATOM 75 N ILE A 5 -0.469 -1.534 -9.829 1.00 75.24 N ATOM 76 CA ILE A 5 -1.888 -1.797 -9.624 1.00 32.45 C ATOM 77 C ILE A 5 -2.748 -0.905 -10.512 1.00 44.33 C ATOM 78 O ILE A 5 -3.870 -1.263 -10.870 1.00 62.23 O ATOM 79 CB ILE A 5 -2.293 -1.581 -8.153 1.00 73.44 C ATOM 80 CG1 ILE A 5 -3.693 -2.144 -7.899 1.00 72.44 C ATOM 81 CG2 ILE A 5 -2.239 -0.102 -7.801 1.00 33.41 C ATOM 82 CD1 ILE A 5 -3.760 -3.654 -7.973 1.00 51.23 C ATOM 0 H ILE A 5 0.025 -1.211 -8.997 1.00 75.24 H new ATOM 0 HA ILE A 5 -2.057 -2.840 -9.891 1.00 32.45 H new ATOM 0 HB ILE A 5 -1.587 -2.112 -7.515 1.00 73.44 H new ATOM 0 HG12 ILE A 5 -4.033 -1.821 -6.915 1.00 72.44 H new ATOM 0 HG13 ILE A 5 -4.384 -1.722 -8.629 1.00 72.44 H new ATOM 0 HG21 ILE A 5 -2.528 0.035 -6.759 1.00 33.41 H new ATOM 0 HG22 ILE A 5 -1.225 0.270 -7.949 1.00 33.41 H new ATOM 0 HG23 ILE A 5 -2.925 0.450 -8.443 1.00 33.41 H new ATOM 0 HD11 ILE A 5 -4.782 -3.983 -7.783 1.00 51.23 H new ATOM 0 HD12 ILE A 5 -3.451 -3.984 -8.965 1.00 51.23 H new ATOM 0 HD13 ILE A 5 -3.095 -4.085 -7.224 1.00 51.23 H new ATOM 94 N TYR A 6 -2.213 0.258 -10.866 1.00 43.45 N ATOM 95 CA TYR A 6 -2.931 1.203 -11.713 1.00 43.55 C ATOM 96 C TYR A 6 -2.202 1.410 -13.038 1.00 13.20 C ATOM 97 O TYR A 6 -2.565 2.281 -13.828 1.00 71.45 O ATOM 98 CB TYR A 6 -3.094 2.543 -10.994 1.00 10.40 C ATOM 99 CG TYR A 6 -4.510 2.818 -10.540 1.00 2.04 C ATOM 100 CD1 TYR A 6 -5.231 1.864 -9.832 1.00 40.24 C ATOM 101 CD2 TYR A 6 -5.126 4.032 -10.817 1.00 2.30 C ATOM 102 CE1 TYR A 6 -6.525 2.111 -9.416 1.00 61.32 C ATOM 103 CE2 TYR A 6 -6.419 4.288 -10.403 1.00 41.23 C ATOM 104 CZ TYR A 6 -7.114 3.324 -9.704 1.00 14.12 C ATOM 105 OH TYR A 6 -8.403 3.574 -9.290 1.00 4.14 O ATOM 0 H TYR A 6 -1.285 0.569 -10.580 1.00 43.45 H new ATOM 0 HA TYR A 6 -3.917 0.788 -11.922 1.00 43.55 H new ATOM 0 HB2 TYR A 6 -2.433 2.564 -10.128 1.00 10.40 H new ATOM 0 HB3 TYR A 6 -2.773 3.344 -11.659 1.00 10.40 H new ATOM 0 HD1 TYR A 6 -4.772 0.914 -9.603 1.00 40.24 H new ATOM 0 HD2 TYR A 6 -4.585 4.789 -11.365 1.00 2.30 H new ATOM 0 HE1 TYR A 6 -7.072 1.358 -8.868 1.00 61.32 H new ATOM 0 HE2 TYR A 6 -6.883 5.238 -10.626 1.00 41.23 H new ATOM 0 HH TYR A 6 -8.668 4.474 -9.572 1.00 4.14 H new ATOM 115 N GLU A 7 -1.173 0.602 -13.272 1.00 41.32 N ATOM 116 CA GLU A 7 -0.393 0.696 -14.501 1.00 1.34 C ATOM 117 C GLU A 7 -0.588 -0.546 -15.366 1.00 12.45 C ATOM 118 O GLU A 7 -0.640 -0.459 -16.592 1.00 51.45 O ATOM 119 CB GLU A 7 1.091 0.877 -14.176 1.00 25.10 C ATOM 120 CG GLU A 7 1.581 2.306 -14.340 1.00 60.13 C ATOM 121 CD GLU A 7 1.500 3.102 -13.052 1.00 64.03 C ATOM 122 OE1 GLU A 7 2.350 2.880 -12.164 1.00 60.31 O ATOM 123 OE2 GLU A 7 0.589 3.946 -12.932 1.00 55.40 O ATOM 0 H GLU A 7 -0.860 -0.124 -12.628 1.00 41.32 H new ATOM 0 HA GLU A 7 -0.744 1.564 -15.059 1.00 1.34 H new ATOM 0 HB2 GLU A 7 1.271 0.556 -13.150 1.00 25.10 H new ATOM 0 HB3 GLU A 7 1.678 0.224 -14.822 1.00 25.10 H new ATOM 0 HG2 GLU A 7 2.613 2.294 -14.691 1.00 60.13 H new ATOM 0 HG3 GLU A 7 0.989 2.803 -15.108 1.00 60.13 H new ATOM 130 N ARG A 8 -0.695 -1.700 -14.717 1.00 31.54 N ATOM 131 CA ARG A 8 -0.883 -2.961 -15.426 1.00 3.45 C ATOM 132 C ARG A 8 -2.366 -3.259 -15.620 1.00 74.23 C ATOM 133 O ARG A 8 -2.738 -4.118 -16.420 1.00 41.14 O ATOM 134 CB ARG A 8 -0.217 -4.105 -14.659 1.00 75.31 C ATOM 135 CG ARG A 8 -1.008 -4.566 -13.445 1.00 42.13 C ATOM 136 CD ARG A 8 -0.089 -4.957 -12.298 1.00 73.22 C ATOM 137 NE ARG A 8 -0.254 -6.358 -11.918 1.00 53.33 N ATOM 138 CZ ARG A 8 0.610 -7.019 -11.156 1.00 73.25 C ATOM 139 NH1 ARG A 8 1.694 -6.410 -10.695 1.00 75.34 N ATOM 140 NH2 ARG A 8 0.390 -8.292 -10.854 1.00 21.30 N ATOM 0 H ARG A 8 -0.655 -1.789 -13.702 1.00 31.54 H new ATOM 0 HA ARG A 8 -0.417 -2.871 -16.407 1.00 3.45 H new ATOM 0 HB2 ARG A 8 -0.077 -4.950 -15.333 1.00 75.31 H new ATOM 0 HB3 ARG A 8 0.774 -3.786 -14.337 1.00 75.31 H new ATOM 0 HG2 ARG A 8 -1.677 -3.769 -13.121 1.00 42.13 H new ATOM 0 HG3 ARG A 8 -1.633 -5.416 -13.718 1.00 42.13 H new ATOM 0 HD2 ARG A 8 0.947 -4.779 -12.587 1.00 73.22 H new ATOM 0 HD3 ARG A 8 -0.294 -4.321 -11.437 1.00 73.22 H new ATOM 0 HE ARG A 8 -1.078 -6.856 -12.256 1.00 53.33 H new ATOM 0 HH11 ARG A 8 1.866 -5.431 -10.925 1.00 75.34 H new ATOM 0 HH12 ARG A 8 2.356 -6.920 -10.110 1.00 75.34 H new ATOM 0 HH21 ARG A 8 -0.443 -8.763 -11.207 1.00 21.30 H new ATOM 0 HH22 ARG A 8 1.054 -8.799 -10.269 1.00 21.30 H new ATOM 154 N VAL A 9 -3.210 -2.545 -14.883 1.00 14.43 N ATOM 155 CA VAL A 9 -4.653 -2.732 -14.974 1.00 74.23 C ATOM 156 C VAL A 9 -5.330 -1.504 -15.573 1.00 33.31 C ATOM 157 O VAL A 9 -6.240 -1.623 -16.394 1.00 5.53 O ATOM 158 CB VAL A 9 -5.270 -3.023 -13.593 1.00 54.13 C ATOM 159 CG1 VAL A 9 -6.769 -3.250 -13.715 1.00 55.02 C ATOM 160 CG2 VAL A 9 -4.592 -4.222 -12.949 1.00 22.22 C ATOM 0 H VAL A 9 -2.919 -1.831 -14.215 1.00 14.43 H new ATOM 0 HA VAL A 9 -4.820 -3.589 -15.626 1.00 74.23 H new ATOM 0 HB VAL A 9 -5.109 -2.156 -12.952 1.00 54.13 H new ATOM 0 HG11 VAL A 9 -7.187 -3.454 -12.729 1.00 55.02 H new ATOM 0 HG12 VAL A 9 -7.239 -2.359 -14.131 1.00 55.02 H new ATOM 0 HG13 VAL A 9 -6.956 -4.100 -14.372 1.00 55.02 H new ATOM 0 HG21 VAL A 9 -5.040 -4.413 -11.974 1.00 22.22 H new ATOM 0 HG22 VAL A 9 -4.720 -5.098 -13.585 1.00 22.22 H new ATOM 0 HG23 VAL A 9 -3.529 -4.016 -12.825 1.00 22.22 H new ATOM 170 N ALA A 10 -4.880 -0.325 -15.157 1.00 30.34 N ATOM 171 CA ALA A 10 -5.440 0.925 -15.654 1.00 14.25 C ATOM 172 C ALA A 10 -4.597 1.491 -16.791 1.00 72.23 C ATOM 173 O ALA A 10 -4.287 2.683 -16.815 1.00 23.43 O ATOM 174 CB ALA A 10 -5.554 1.938 -14.524 1.00 41.41 C ATOM 0 H ALA A 10 -4.129 -0.210 -14.477 1.00 30.34 H new ATOM 0 HA ALA A 10 -6.437 0.718 -16.044 1.00 14.25 H new ATOM 0 HB1 ALA A 10 -5.974 2.867 -14.909 1.00 41.41 H new ATOM 0 HB2 ALA A 10 -6.205 1.542 -13.744 1.00 41.41 H new ATOM 0 HB3 ALA A 10 -4.565 2.132 -14.108 1.00 41.41 H new ATOM 180 N LEU A 11 -4.229 0.629 -17.733 1.00 2.30 N ATOM 181 CA LEU A 11 -3.420 1.043 -18.874 1.00 51.25 C ATOM 182 C LEU A 11 -3.142 -0.136 -19.801 1.00 73.21 C ATOM 183 O LEU A 11 -3.033 0.028 -21.016 1.00 73.05 O ATOM 184 CB LEU A 11 -2.101 1.652 -18.396 1.00 51.41 C ATOM 185 CG LEU A 11 -1.730 3.008 -18.998 1.00 54.13 C ATOM 186 CD1 LEU A 11 -2.076 4.133 -18.035 1.00 34.32 C ATOM 187 CD2 LEU A 11 -0.252 3.046 -19.357 1.00 10.23 C ATOM 0 H LEU A 11 -4.478 -0.360 -17.729 1.00 2.30 H new ATOM 0 HA LEU A 11 -3.980 1.795 -19.430 1.00 51.25 H new ATOM 0 HB2 LEU A 11 -2.145 1.758 -17.312 1.00 51.41 H new ATOM 0 HB3 LEU A 11 -1.298 0.948 -18.615 1.00 51.41 H new ATOM 0 HG LEU A 11 -2.309 3.149 -19.911 1.00 54.13 H new ATOM 0 HD11 LEU A 11 -1.805 5.090 -18.481 1.00 34.32 H new ATOM 0 HD12 LEU A 11 -3.146 4.119 -17.829 1.00 34.32 H new ATOM 0 HD13 LEU A 11 -1.525 3.997 -17.104 1.00 34.32 H new ATOM 0 HD21 LEU A 11 -0.006 4.018 -19.784 1.00 10.23 H new ATOM 0 HD22 LEU A 11 0.345 2.882 -18.460 1.00 10.23 H new ATOM 0 HD23 LEU A 11 -0.034 2.265 -20.085 1.00 10.23 H new ATOM 199 N PHE A 12 -3.031 -1.326 -19.219 1.00 43.32 N ATOM 200 CA PHE A 12 -2.767 -2.533 -19.993 1.00 21.42 C ATOM 201 C PHE A 12 -4.069 -3.162 -20.481 1.00 1.21 C ATOM 202 O PHE A 12 -4.063 -4.037 -21.345 1.00 63.23 O ATOM 203 CB PHE A 12 -1.984 -3.543 -19.151 1.00 34.23 C ATOM 204 CG PHE A 12 -0.714 -4.010 -19.802 1.00 71.30 C ATOM 205 CD1 PHE A 12 -0.702 -4.386 -21.136 1.00 25.34 C ATOM 206 CD2 PHE A 12 0.467 -4.073 -19.081 1.00 44.10 C ATOM 207 CE1 PHE A 12 0.466 -4.817 -21.737 1.00 32.20 C ATOM 208 CE2 PHE A 12 1.638 -4.503 -19.677 1.00 40.42 C ATOM 209 CZ PHE A 12 1.637 -4.874 -21.007 1.00 63.33 C ATOM 0 H PHE A 12 -3.120 -1.480 -18.215 1.00 43.32 H new ATOM 0 HA PHE A 12 -2.171 -2.254 -20.862 1.00 21.42 H new ATOM 0 HB2 PHE A 12 -1.745 -3.093 -18.188 1.00 34.23 H new ATOM 0 HB3 PHE A 12 -2.619 -4.406 -18.950 1.00 34.23 H new ATOM 0 HD1 PHE A 12 -1.615 -4.342 -21.712 1.00 25.34 H new ATOM 0 HD2 PHE A 12 0.473 -3.783 -18.041 1.00 44.10 H new ATOM 0 HE1 PHE A 12 0.463 -5.109 -22.777 1.00 32.20 H new ATOM 0 HE2 PHE A 12 2.552 -4.549 -19.103 1.00 40.42 H new ATOM 0 HZ PHE A 12 2.551 -5.208 -21.476 1.00 63.33 H new ATOM 219 N GLY A 13 -5.185 -2.708 -19.919 1.00 74.00 N ATOM 220 CA GLY A 13 -6.480 -3.237 -20.308 1.00 44.43 C ATOM 221 C GLY A 13 -7.509 -2.146 -20.529 1.00 42.10 C ATOM 222 O GLY A 13 -8.677 -2.429 -20.794 1.00 72.14 O ATOM 0 H GLY A 13 -5.216 -1.984 -19.202 1.00 74.00 H new ATOM 0 HA2 GLY A 13 -6.371 -3.820 -21.222 1.00 44.43 H new ATOM 0 HA3 GLY A 13 -6.837 -3.918 -19.536 1.00 44.43 H new ATOM 226 N VAL A 14 -7.076 -0.894 -20.418 1.00 25.22 N ATOM 227 CA VAL A 14 -7.968 0.243 -20.606 1.00 42.35 C ATOM 228 C VAL A 14 -7.788 0.859 -21.989 1.00 50.44 C ATOM 229 O VAL A 14 -8.706 1.478 -22.530 1.00 20.12 O ATOM 230 CB VAL A 14 -7.729 1.327 -19.539 1.00 1.34 C ATOM 231 CG1 VAL A 14 -8.643 2.520 -19.774 1.00 41.15 C ATOM 232 CG2 VAL A 14 -7.934 0.755 -18.144 1.00 53.31 C ATOM 0 H VAL A 14 -6.112 -0.642 -20.199 1.00 25.22 H new ATOM 0 HA VAL A 14 -8.986 -0.134 -20.508 1.00 42.35 H new ATOM 0 HB VAL A 14 -6.697 1.669 -19.619 1.00 1.34 H new ATOM 0 HG11 VAL A 14 -8.459 3.275 -19.010 1.00 41.15 H new ATOM 0 HG12 VAL A 14 -8.443 2.943 -20.758 1.00 41.15 H new ATOM 0 HG13 VAL A 14 -9.683 2.197 -19.723 1.00 41.15 H new ATOM 0 HG21 VAL A 14 -7.761 1.535 -17.402 1.00 53.31 H new ATOM 0 HG22 VAL A 14 -8.954 0.384 -18.049 1.00 53.31 H new ATOM 0 HG23 VAL A 14 -7.233 -0.064 -17.980 1.00 53.31 H new ATOM 242 N LEU A 15 -6.600 0.686 -22.558 1.00 50.20 N ATOM 243 CA LEU A 15 -6.299 1.225 -23.880 1.00 22.31 C ATOM 244 C LEU A 15 -6.862 0.325 -24.976 1.00 3.24 C ATOM 245 O LEU A 15 -6.731 0.619 -26.163 1.00 5.41 O ATOM 246 CB LEU A 15 -4.787 1.379 -24.057 1.00 72.21 C ATOM 247 CG LEU A 15 -4.061 2.169 -22.968 1.00 22.20 C ATOM 248 CD1 LEU A 15 -2.559 2.151 -23.207 1.00 70.12 C ATOM 249 CD2 LEU A 15 -4.577 3.599 -22.913 1.00 1.24 C ATOM 0 H LEU A 15 -5.830 0.177 -22.125 1.00 50.20 H new ATOM 0 HA LEU A 15 -6.770 2.205 -23.962 1.00 22.31 H new ATOM 0 HB2 LEU A 15 -4.345 0.384 -24.112 1.00 72.21 H new ATOM 0 HB3 LEU A 15 -4.601 1.864 -25.015 1.00 72.21 H new ATOM 0 HG LEU A 15 -4.261 1.695 -22.007 1.00 22.20 H new ATOM 0 HD11 LEU A 15 -2.059 2.718 -22.422 1.00 70.12 H new ATOM 0 HD12 LEU A 15 -2.201 1.122 -23.195 1.00 70.12 H new ATOM 0 HD13 LEU A 15 -2.339 2.600 -24.175 1.00 70.12 H new ATOM 0 HD21 LEU A 15 -4.049 4.147 -22.132 1.00 1.24 H new ATOM 0 HD22 LEU A 15 -4.408 4.084 -23.874 1.00 1.24 H new ATOM 0 HD23 LEU A 15 -5.645 3.592 -22.693 1.00 1.24 H new ATOM 261 N GLY A 16 -7.491 -0.773 -24.568 1.00 13.32 N ATOM 262 CA GLY A 16 -8.067 -1.697 -25.527 1.00 21.31 C ATOM 263 C GLY A 16 -9.024 -1.017 -26.486 1.00 23.02 C ATOM 264 O GLY A 16 -9.299 -1.533 -27.568 1.00 75.14 O ATOM 0 H GLY A 16 -7.612 -1.039 -23.591 1.00 13.32 H new ATOM 0 HA2 GLY A 16 -7.267 -2.173 -26.094 1.00 21.31 H new ATOM 0 HA3 GLY A 16 -8.594 -2.488 -24.993 1.00 21.31 H new ATOM 268 N ALA A 17 -9.533 0.144 -26.087 1.00 43.11 N ATOM 269 CA ALA A 17 -10.464 0.896 -26.919 1.00 60.10 C ATOM 270 C ALA A 17 -9.877 2.246 -27.318 1.00 32.31 C ATOM 271 O ALA A 17 -10.550 3.066 -27.942 1.00 32.35 O ATOM 272 CB ALA A 17 -11.786 1.087 -26.191 1.00 11.32 C ATOM 0 H ALA A 17 -9.316 0.584 -25.193 1.00 43.11 H new ATOM 0 HA ALA A 17 -10.643 0.324 -27.830 1.00 60.10 H new ATOM 0 HB1 ALA A 17 -12.472 1.650 -26.824 1.00 11.32 H new ATOM 0 HB2 ALA A 17 -12.220 0.113 -25.963 1.00 11.32 H new ATOM 0 HB3 ALA A 17 -11.615 1.635 -25.264 1.00 11.32 H new ATOM 278 N ALA A 18 -8.619 2.470 -26.953 1.00 70.33 N ATOM 279 CA ALA A 18 -7.942 3.720 -27.274 1.00 63.25 C ATOM 280 C ALA A 18 -7.053 3.563 -28.504 1.00 32.42 C ATOM 281 O ALA A 18 -7.002 4.444 -29.362 1.00 51.34 O ATOM 282 CB ALA A 18 -7.121 4.196 -26.085 1.00 41.11 C ATOM 0 H ALA A 18 -8.048 1.802 -26.435 1.00 70.33 H new ATOM 0 HA ALA A 18 -8.702 4.468 -27.500 1.00 63.25 H new ATOM 0 HB1 ALA A 18 -6.621 5.131 -26.339 1.00 41.11 H new ATOM 0 HB2 ALA A 18 -7.778 4.357 -25.230 1.00 41.11 H new ATOM 0 HB3 ALA A 18 -6.375 3.442 -25.833 1.00 41.11 H new ATOM 288 N LEU A 19 -6.354 2.436 -28.582 1.00 71.24 N ATOM 289 CA LEU A 19 -5.466 2.163 -29.707 1.00 52.24 C ATOM 290 C LEU A 19 -6.068 1.112 -30.634 1.00 54.12 C ATOM 291 O LEU A 19 -5.677 0.997 -31.796 1.00 4.21 O ATOM 292 CB LEU A 19 -4.101 1.693 -29.203 1.00 30.54 C ATOM 293 CG LEU A 19 -2.966 2.713 -29.288 1.00 5.00 C ATOM 294 CD1 LEU A 19 -2.582 2.965 -30.738 1.00 14.21 C ATOM 295 CD2 LEU A 19 -3.365 4.013 -28.606 1.00 42.50 C ATOM 0 H LEU A 19 -6.385 1.697 -27.880 1.00 71.24 H new ATOM 0 HA LEU A 19 -5.340 3.088 -30.270 1.00 52.24 H new ATOM 0 HB2 LEU A 19 -4.207 1.383 -28.163 1.00 30.54 H new ATOM 0 HB3 LEU A 19 -3.811 0.809 -29.771 1.00 30.54 H new ATOM 0 HG LEU A 19 -2.098 2.306 -28.770 1.00 5.00 H new ATOM 0 HD11 LEU A 19 -1.773 3.694 -30.779 1.00 14.21 H new ATOM 0 HD12 LEU A 19 -2.253 2.032 -31.195 1.00 14.21 H new ATOM 0 HD13 LEU A 19 -3.445 3.350 -31.281 1.00 14.21 H new ATOM 0 HD21 LEU A 19 -2.545 4.727 -28.676 1.00 42.50 H new ATOM 0 HD22 LEU A 19 -4.248 4.425 -29.095 1.00 42.50 H new ATOM 0 HD23 LEU A 19 -3.589 3.820 -27.557 1.00 42.50 H new ATOM 307 N ILE A 20 -7.024 0.349 -30.113 1.00 44.24 N ATOM 308 CA ILE A 20 -7.682 -0.690 -30.895 1.00 51.24 C ATOM 309 C ILE A 20 -9.181 -0.431 -31.002 1.00 10.11 C ATOM 310 O ILE A 20 -9.893 -1.129 -31.723 1.00 24.23 O ATOM 311 CB ILE A 20 -7.456 -2.084 -30.282 1.00 63.44 C ATOM 312 CG1 ILE A 20 -5.983 -2.270 -29.912 1.00 43.13 C ATOM 313 CG2 ILE A 20 -7.904 -3.168 -31.251 1.00 75.14 C ATOM 314 CD1 ILE A 20 -5.682 -3.613 -29.285 1.00 2.12 C ATOM 0 H ILE A 20 -7.360 0.431 -29.153 1.00 44.24 H new ATOM 0 HA ILE A 20 -7.239 -0.664 -31.891 1.00 51.24 H new ATOM 0 HB ILE A 20 -8.053 -2.166 -29.374 1.00 63.44 H new ATOM 0 HG12 ILE A 20 -5.374 -2.152 -30.808 1.00 43.13 H new ATOM 0 HG13 ILE A 20 -5.688 -1.481 -29.220 1.00 43.13 H new ATOM 0 HG21 ILE A 20 -7.738 -4.148 -30.803 1.00 75.14 H new ATOM 0 HG22 ILE A 20 -8.965 -3.044 -31.470 1.00 75.14 H new ATOM 0 HG23 ILE A 20 -7.331 -3.090 -32.175 1.00 75.14 H new ATOM 0 HD11 ILE A 20 -4.620 -3.674 -29.049 1.00 2.12 H new ATOM 0 HD12 ILE A 20 -6.264 -3.726 -28.370 1.00 2.12 H new ATOM 0 HD13 ILE A 20 -5.945 -4.408 -29.983 1.00 2.12 H new ATOM 326 N GLY A 21 -9.654 0.580 -30.280 1.00 14.24 N ATOM 327 CA GLY A 21 -11.066 0.915 -30.308 1.00 51.21 C ATOM 328 C GLY A 21 -11.591 1.095 -31.719 1.00 0.03 C ATOM 329 O GLY A 21 -12.775 0.885 -31.979 1.00 52.00 O ATOM 0 H GLY A 21 -9.085 1.173 -29.676 1.00 14.24 H new ATOM 0 HA2 GLY A 21 -11.633 0.128 -29.810 1.00 51.21 H new ATOM 0 HA3 GLY A 21 -11.230 1.832 -29.743 1.00 51.21 H new ATOM 333 N ALA A 22 -10.708 1.487 -32.632 1.00 21.45 N ATOM 334 CA ALA A 22 -11.089 1.694 -34.023 1.00 42.41 C ATOM 335 C ALA A 22 -9.893 1.515 -34.952 1.00 71.32 C ATOM 336 O ALA A 22 -9.720 2.270 -35.909 1.00 72.24 O ATOM 337 CB ALA A 22 -11.696 3.078 -34.203 1.00 33.20 C ATOM 0 H ALA A 22 -9.724 1.667 -32.433 1.00 21.45 H new ATOM 0 HA ALA A 22 -11.835 0.944 -34.285 1.00 42.41 H new ATOM 0 HB1 ALA A 22 -11.976 3.219 -35.247 1.00 33.20 H new ATOM 0 HB2 ALA A 22 -12.581 3.172 -33.574 1.00 33.20 H new ATOM 0 HB3 ALA A 22 -10.966 3.835 -33.917 1.00 33.20 H new ATOM 343 N ILE A 23 -9.071 0.512 -34.663 1.00 61.35 N ATOM 344 CA ILE A 23 -7.892 0.234 -35.474 1.00 62.40 C ATOM 345 C ILE A 23 -7.045 1.488 -35.661 1.00 60.10 C ATOM 346 O ILE A 23 -6.583 1.778 -36.764 1.00 50.40 O ATOM 347 CB ILE A 23 -8.278 -0.322 -36.857 1.00 60.44 C ATOM 348 CG1 ILE A 23 -9.409 -1.344 -36.723 1.00 21.20 C ATOM 349 CG2 ILE A 23 -7.068 -0.950 -37.533 1.00 4.42 C ATOM 350 CD1 ILE A 23 -9.065 -2.511 -35.823 1.00 54.24 C ATOM 0 H ILE A 23 -9.200 -0.121 -33.874 1.00 61.35 H new ATOM 0 HA ILE A 23 -7.311 -0.517 -34.939 1.00 62.40 H new ATOM 0 HB ILE A 23 -8.629 0.502 -37.477 1.00 60.44 H new ATOM 0 HG12 ILE A 23 -10.296 -0.844 -36.333 1.00 21.20 H new ATOM 0 HG13 ILE A 23 -9.666 -1.722 -37.713 1.00 21.20 H new ATOM 0 HG21 ILE A 23 -7.358 -1.338 -38.509 1.00 4.42 H new ATOM 0 HG22 ILE A 23 -6.290 -0.197 -37.658 1.00 4.42 H new ATOM 0 HG23 ILE A 23 -6.689 -1.765 -36.916 1.00 4.42 H new ATOM 0 HD11 ILE A 23 -9.912 -3.195 -35.774 1.00 54.24 H new ATOM 0 HD12 ILE A 23 -8.197 -3.036 -36.223 1.00 54.24 H new ATOM 0 HD13 ILE A 23 -8.837 -2.144 -34.822 1.00 54.24 H new ATOM 362 N ALA A 24 -6.844 2.227 -34.575 1.00 20.21 N ATOM 363 CA ALA A 24 -6.049 3.448 -34.618 1.00 73.00 C ATOM 364 C ALA A 24 -6.526 4.374 -35.732 1.00 2.11 C ATOM 365 O ALA A 24 -5.884 4.514 -36.773 1.00 71.42 O ATOM 366 CB ALA A 24 -4.576 3.113 -34.802 1.00 35.05 C ATOM 0 H ALA A 24 -7.221 2.001 -33.654 1.00 20.21 H new ATOM 0 HA ALA A 24 -6.176 3.968 -33.669 1.00 73.00 H new ATOM 0 HB1 ALA A 24 -3.994 4.034 -34.832 1.00 35.05 H new ATOM 0 HB2 ALA A 24 -4.236 2.497 -33.970 1.00 35.05 H new ATOM 0 HB3 ALA A 24 -4.441 2.568 -35.736 1.00 35.05 H new ATOM 372 N PRO A 25 -7.679 5.023 -35.511 1.00 21.54 N ATOM 373 CA PRO A 25 -8.267 5.947 -36.485 1.00 31.52 C ATOM 374 C PRO A 25 -7.458 7.231 -36.627 1.00 12.43 C ATOM 375 O PRO A 25 -7.151 7.665 -37.737 1.00 62.55 O ATOM 376 CB PRO A 25 -9.649 6.247 -35.899 1.00 72.34 C ATOM 377 CG PRO A 25 -9.499 6.016 -34.435 1.00 43.33 C ATOM 378 CD PRO A 25 -8.497 4.904 -34.292 1.00 31.00 C ATOM 0 HA PRO A 25 -8.298 5.519 -37.487 1.00 31.52 H new ATOM 0 HB2 PRO A 25 -9.954 7.272 -36.109 1.00 72.34 H new ATOM 0 HB3 PRO A 25 -10.410 5.595 -36.327 1.00 72.34 H new ATOM 0 HG2 PRO A 25 -9.155 6.919 -33.931 1.00 43.33 H new ATOM 0 HG3 PRO A 25 -10.453 5.743 -33.983 1.00 43.33 H new ATOM 0 HD2 PRO A 25 -7.895 5.019 -33.391 1.00 31.00 H new ATOM 0 HD3 PRO A 25 -8.983 3.931 -34.228 1.00 31.00 H new ATOM 386 N LYS A 26 -7.115 7.837 -35.495 1.00 15.30 N ATOM 387 CA LYS A 26 -6.340 9.072 -35.492 1.00 54.30 C ATOM 388 C LYS A 26 -6.085 9.551 -34.066 1.00 63.24 C ATOM 389 O LYS A 26 -4.980 9.981 -33.733 1.00 72.14 O ATOM 390 CB LYS A 26 -7.072 10.159 -36.283 1.00 3.42 C ATOM 391 CG LYS A 26 -6.317 10.627 -37.515 1.00 61.12 C ATOM 392 CD LYS A 26 -7.266 11.023 -38.634 1.00 12.04 C ATOM 393 CE LYS A 26 -8.158 12.185 -38.223 1.00 22.34 C ATOM 394 NZ LYS A 26 -8.182 13.257 -39.255 1.00 55.42 N ATOM 0 H LYS A 26 -7.362 7.492 -34.567 1.00 15.30 H new ATOM 0 HA LYS A 26 -5.379 8.870 -35.966 1.00 54.30 H new ATOM 0 HB2 LYS A 26 -8.048 9.780 -36.587 1.00 3.42 H new ATOM 0 HB3 LYS A 26 -7.251 11.013 -35.630 1.00 3.42 H new ATOM 0 HG2 LYS A 26 -5.685 11.476 -37.255 1.00 61.12 H new ATOM 0 HG3 LYS A 26 -5.656 9.832 -37.861 1.00 61.12 H new ATOM 0 HD2 LYS A 26 -6.692 11.299 -39.519 1.00 12.04 H new ATOM 0 HD3 LYS A 26 -7.884 10.168 -38.908 1.00 12.04 H new ATOM 0 HE2 LYS A 26 -9.172 11.822 -38.053 1.00 22.34 H new ATOM 0 HE3 LYS A 26 -7.804 12.598 -37.278 1.00 22.34 H new ATOM 0 HZ1 LYS A 26 -8.801 14.031 -38.938 1.00 55.42 H new ATOM 0 HZ2 LYS A 26 -7.219 13.621 -39.400 1.00 55.42 H new ATOM 0 HZ3 LYS A 26 -8.544 12.869 -40.150 1.00 55.42 H new ATOM 408 N LYS A 27 -7.112 9.472 -33.228 1.00 31.15 N ATOM 409 CA LYS A 27 -6.999 9.894 -31.837 1.00 2.15 C ATOM 410 C LYS A 27 -6.412 11.299 -31.740 1.00 75.13 C ATOM 411 O LYS A 27 -7.086 12.285 -32.041 1.00 2.00 O ATOM 412 CB LYS A 27 -6.126 8.911 -31.053 1.00 61.12 C ATOM 413 CG LYS A 27 -6.452 7.454 -31.331 1.00 65.41 C ATOM 414 CD LYS A 27 -7.828 7.080 -30.806 1.00 64.23 C ATOM 415 CE LYS A 27 -7.899 7.204 -29.292 1.00 73.11 C ATOM 416 NZ LYS A 27 -9.134 6.578 -28.742 1.00 44.11 N ATOM 0 H LYS A 27 -8.033 9.119 -33.488 1.00 31.15 H new ATOM 0 HA LYS A 27 -8.000 9.906 -31.406 1.00 2.15 H new ATOM 0 HB2 LYS A 27 -5.079 9.093 -31.296 1.00 61.12 H new ATOM 0 HB3 LYS A 27 -6.244 9.104 -29.987 1.00 61.12 H new ATOM 0 HG2 LYS A 27 -6.409 7.269 -32.404 1.00 65.41 H new ATOM 0 HG3 LYS A 27 -5.699 6.817 -30.867 1.00 65.41 H new ATOM 0 HD2 LYS A 27 -8.580 7.725 -31.261 1.00 64.23 H new ATOM 0 HD3 LYS A 27 -8.065 6.058 -31.100 1.00 64.23 H new ATOM 0 HE2 LYS A 27 -7.023 6.731 -28.847 1.00 73.11 H new ATOM 0 HE3 LYS A 27 -7.870 8.257 -29.012 1.00 73.11 H new ATOM 0 HZ1 LYS A 27 -9.053 6.500 -27.708 1.00 44.11 H new ATOM 0 HZ2 LYS A 27 -9.958 7.166 -28.982 1.00 44.11 H new ATOM 0 HZ3 LYS A 27 -9.255 5.630 -29.152 1.00 44.11 H new TER 430 LYS A 27