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 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.380 1.569 -10.245 1.00 74.44 N ATOM 2 CA LYS A 1 -3.428 1.554 -8.788 1.00 62.32 C ATOM 3 C LYS A 1 -2.752 2.792 -8.209 1.00 41.40 C ATOM 4 O LYS A 1 -1.593 3.079 -8.512 1.00 14.24 O ATOM 5 CB LYS A 1 -2.752 0.291 -8.248 1.00 43.43 C ATOM 6 CG LYS A 1 -3.661 -0.925 -8.229 1.00 14.24 C ATOM 7 CD LYS A 1 -3.738 -1.541 -6.842 1.00 31.41 C ATOM 8 CE LYS A 1 -4.681 -2.735 -6.814 1.00 45.10 C ATOM 9 NZ LYS A 1 -6.067 -2.338 -6.444 1.00 74.03 N ATOM 0 H1 LYS A 1 -3.846 0.717 -10.616 1.00 74.44 H new ATOM 0 H2 LYS A 1 -3.871 2.415 -10.600 1.00 74.44 H new ATOM 0 H3 LYS A 1 -2.389 1.586 -10.560 1.00 74.44 H new ATOM 0 HA LYS A 1 -4.475 1.557 -8.484 1.00 62.32 H new ATOM 0 HB2 LYS A 1 -1.876 0.069 -8.857 1.00 43.43 H new ATOM 0 HB3 LYS A 1 -2.396 0.484 -7.236 1.00 43.43 H new ATOM 0 HG2 LYS A 1 -4.660 -0.639 -8.557 1.00 14.24 H new ATOM 0 HG3 LYS A 1 -3.293 -1.667 -8.938 1.00 14.24 H new ATOM 0 HD2 LYS A 1 -2.743 -1.854 -6.526 1.00 31.41 H new ATOM 0 HD3 LYS A 1 -4.078 -0.791 -6.128 1.00 31.41 H new ATOM 0 HE2 LYS A 1 -4.690 -3.214 -7.793 1.00 45.10 H new ATOM 0 HE3 LYS A 1 -4.312 -3.473 -6.101 1.00 45.10 H new ATOM 0 HZ1 LYS A 1 -6.679 -3.179 -6.436 1.00 74.03 H new ATOM 0 HZ2 LYS A 1 -6.063 -1.904 -5.499 1.00 74.03 H new ATOM 0 HZ3 LYS A 1 -6.429 -1.653 -7.138 1.00 74.03 H new ATOM 23 N LYS A 2 -3.482 3.523 -7.374 1.00 12.24 N ATOM 24 CA LYS A 2 -2.953 4.730 -6.749 1.00 72.11 C ATOM 25 C LYS A 2 -3.804 5.141 -5.552 1.00 31.34 C ATOM 26 O LYS A 2 -4.971 5.505 -5.702 1.00 51.01 O ATOM 27 CB LYS A 2 -2.898 5.873 -7.765 1.00 74.23 C ATOM 28 CG LYS A 2 -1.492 6.377 -8.039 1.00 21.14 C ATOM 29 CD LYS A 2 -1.376 7.871 -7.786 1.00 71.21 C ATOM 30 CE LYS A 2 -0.440 8.534 -8.785 1.00 24.25 C ATOM 31 NZ LYS A 2 -1.175 9.069 -9.964 1.00 2.45 N ATOM 0 H LYS A 2 -4.443 3.301 -7.114 1.00 12.24 H new ATOM 0 HA LYS A 2 -1.944 4.515 -6.398 1.00 72.11 H new ATOM 0 HB2 LYS A 2 -3.343 5.537 -8.701 1.00 74.23 H new ATOM 0 HB3 LYS A 2 -3.507 6.701 -7.401 1.00 74.23 H new ATOM 0 HG2 LYS A 2 -0.783 5.844 -7.405 1.00 21.14 H new ATOM 0 HG3 LYS A 2 -1.222 6.160 -9.072 1.00 21.14 H new ATOM 0 HD2 LYS A 2 -2.363 8.330 -7.850 1.00 71.21 H new ATOM 0 HD3 LYS A 2 -1.010 8.042 -6.774 1.00 71.21 H new ATOM 0 HE2 LYS A 2 0.099 9.345 -8.295 1.00 24.25 H new ATOM 0 HE3 LYS A 2 0.305 7.812 -9.119 1.00 24.25 H new ATOM 0 HZ1 LYS A 2 -0.502 9.513 -10.621 1.00 2.45 H new ATOM 0 HZ2 LYS A 2 -1.669 8.292 -10.447 1.00 2.45 H new ATOM 0 HZ3 LYS A 2 -1.869 9.777 -9.649 1.00 2.45 H new ATOM 45 N LEU A 3 -3.213 5.081 -4.363 1.00 50.15 N ATOM 46 CA LEU A 3 -3.917 5.449 -3.140 1.00 24.34 C ATOM 47 C LEU A 3 -3.885 6.959 -2.926 1.00 22.44 C ATOM 48 O LEU A 3 -4.913 7.630 -3.013 1.00 61.23 O ATOM 49 CB LEU A 3 -3.293 4.738 -1.937 1.00 14.43 C ATOM 50 CG LEU A 3 -3.409 3.214 -1.924 1.00 23.34 C ATOM 51 CD1 LEU A 3 -2.048 2.577 -1.687 1.00 1.51 C ATOM 52 CD2 LEU A 3 -4.402 2.763 -0.862 1.00 50.15 C ATOM 0 H LEU A 3 -2.249 4.781 -4.221 1.00 50.15 H new ATOM 0 HA LEU A 3 -4.957 5.138 -3.240 1.00 24.34 H new ATOM 0 HB2 LEU A 3 -2.236 5.002 -1.892 1.00 14.43 H new ATOM 0 HB3 LEU A 3 -3.757 5.125 -1.030 1.00 14.43 H new ATOM 0 HG LEU A 3 -3.776 2.889 -2.898 1.00 23.34 H new ATOM 0 HD11 LEU A 3 -2.150 1.492 -1.681 1.00 1.51 H new ATOM 0 HD12 LEU A 3 -1.364 2.873 -2.483 1.00 1.51 H new ATOM 0 HD13 LEU A 3 -1.653 2.910 -0.727 1.00 1.51 H new ATOM 0 HD21 LEU A 3 -4.472 1.675 -0.867 1.00 50.15 H new ATOM 0 HD22 LEU A 3 -4.065 3.100 0.118 1.00 50.15 H new ATOM 0 HD23 LEU A 3 -5.382 3.190 -1.075 1.00 50.15 H new ATOM 64 N SER A 4 -2.697 7.487 -2.647 1.00 33.33 N ATOM 65 CA SER A 4 -2.531 8.917 -2.419 1.00 15.42 C ATOM 66 C SER A 4 -1.066 9.261 -2.169 1.00 52.55 C ATOM 67 O SER A 4 -0.210 8.378 -2.121 1.00 44.23 O ATOM 68 CB SER A 4 -3.382 9.368 -1.230 1.00 34.11 C ATOM 69 OG SER A 4 -4.305 10.373 -1.615 1.00 22.44 O ATOM 0 H SER A 4 -1.836 6.945 -2.574 1.00 33.33 H new ATOM 0 HA SER A 4 -2.862 9.443 -3.314 1.00 15.42 H new ATOM 0 HB2 SER A 4 -3.920 8.514 -0.819 1.00 34.11 H new ATOM 0 HB3 SER A 4 -2.735 9.748 -0.439 1.00 34.11 H new ATOM 0 HG SER A 4 -4.838 10.643 -0.838 1.00 22.44 H new ATOM 75 N ILE A 5 -0.786 10.551 -2.012 1.00 34.23 N ATOM 76 CA ILE A 5 0.574 11.012 -1.766 1.00 42.33 C ATOM 77 C ILE A 5 1.065 10.571 -0.392 1.00 31.14 C ATOM 78 O ILE A 5 2.263 10.387 -0.178 1.00 45.22 O ATOM 79 CB ILE A 5 0.675 12.546 -1.867 1.00 64.31 C ATOM 80 CG1 ILE A 5 -0.111 13.206 -0.733 1.00 55.22 C ATOM 81 CG2 ILE A 5 0.167 13.022 -3.219 1.00 40.45 C ATOM 82 CD1 ILE A 5 0.743 13.577 0.459 1.00 53.22 C ATOM 0 H ILE A 5 -1.483 11.295 -2.051 1.00 34.23 H new ATOM 0 HA ILE A 5 1.203 10.563 -2.535 1.00 42.33 H new ATOM 0 HB ILE A 5 1.722 12.834 -1.773 1.00 64.31 H new ATOM 0 HG12 ILE A 5 -0.598 14.104 -1.114 1.00 55.22 H new ATOM 0 HG13 ILE A 5 -0.901 12.529 -0.407 1.00 55.22 H new ATOM 0 HG21 ILE A 5 0.245 14.108 -3.275 1.00 40.45 H new ATOM 0 HG22 ILE A 5 0.767 12.574 -4.011 1.00 40.45 H new ATOM 0 HG23 ILE A 5 -0.875 12.726 -3.341 1.00 40.45 H new ATOM 0 HD11 ILE A 5 0.119 14.040 1.224 1.00 53.22 H new ATOM 0 HD12 ILE A 5 1.210 12.680 0.866 1.00 53.22 H new ATOM 0 HD13 ILE A 5 1.517 14.279 0.148 1.00 53.22 H new ATOM 94 N TYR A 6 0.131 10.401 0.537 1.00 34.41 N ATOM 95 CA TYR A 6 0.468 9.981 1.892 1.00 35.02 C ATOM 96 C TYR A 6 0.326 8.470 2.046 1.00 70.35 C ATOM 97 O TYR A 6 0.129 7.963 3.150 1.00 42.15 O ATOM 98 CB TYR A 6 -0.428 10.694 2.907 1.00 70.21 C ATOM 99 CG TYR A 6 0.106 10.651 4.321 1.00 52.21 C ATOM 100 CD1 TYR A 6 1.225 11.390 4.685 1.00 60.44 C ATOM 101 CD2 TYR A 6 -0.510 9.873 5.293 1.00 20.15 C ATOM 102 CE1 TYR A 6 1.717 11.353 5.975 1.00 35.21 C ATOM 103 CE2 TYR A 6 -0.026 9.831 6.587 1.00 53.31 C ATOM 104 CZ TYR A 6 1.087 10.573 6.923 1.00 64.54 C ATOM 105 OH TYR A 6 1.573 10.534 8.210 1.00 40.44 O ATOM 0 H TYR A 6 -0.866 10.548 0.377 1.00 34.41 H new ATOM 0 HA TYR A 6 1.507 10.251 2.080 1.00 35.02 H new ATOM 0 HB2 TYR A 6 -0.549 11.734 2.605 1.00 70.21 H new ATOM 0 HB3 TYR A 6 -1.418 10.239 2.888 1.00 70.21 H new ATOM 0 HD1 TYR A 6 1.719 12.004 3.946 1.00 60.44 H new ATOM 0 HD2 TYR A 6 -1.382 9.291 5.033 1.00 20.15 H new ATOM 0 HE1 TYR A 6 2.590 11.931 6.240 1.00 35.21 H new ATOM 0 HE2 TYR A 6 -0.517 9.221 7.331 1.00 53.31 H new ATOM 0 HH TYR A 6 1.015 9.939 8.753 1.00 40.44 H new ATOM 115 N GLU A 7 0.429 7.756 0.929 1.00 75.13 N ATOM 116 CA GLU A 7 0.312 6.302 0.938 1.00 12.44 C ATOM 117 C GLU A 7 1.257 5.674 -0.082 1.00 31.14 C ATOM 118 O GLU A 7 2.059 4.802 0.254 1.00 34.01 O ATOM 119 CB GLU A 7 -1.129 5.882 0.641 1.00 12.34 C ATOM 120 CG GLU A 7 -1.910 5.468 1.878 1.00 45.33 C ATOM 121 CD GLU A 7 -1.300 4.270 2.578 1.00 22.52 C ATOM 122 OE1 GLU A 7 -1.265 3.181 1.967 1.00 32.45 O ATOM 123 OE2 GLU A 7 -0.858 4.420 3.736 1.00 23.12 O ATOM 0 H GLU A 7 0.593 8.160 0.007 1.00 75.13 H new ATOM 0 HA GLU A 7 0.589 5.947 1.931 1.00 12.44 H new ATOM 0 HB2 GLU A 7 -1.647 6.709 0.155 1.00 12.34 H new ATOM 0 HB3 GLU A 7 -1.118 5.053 -0.066 1.00 12.34 H new ATOM 0 HG2 GLU A 7 -1.954 6.307 2.573 1.00 45.33 H new ATOM 0 HG3 GLU A 7 -2.936 5.235 1.594 1.00 45.33 H new ATOM 130 N ARG A 8 1.156 6.123 -1.328 1.00 72.14 N ATOM 131 CA ARG A 8 2.000 5.604 -2.398 1.00 74.11 C ATOM 132 C ARG A 8 3.282 6.422 -2.525 1.00 35.24 C ATOM 133 O ARG A 8 4.344 5.886 -2.839 1.00 61.51 O ATOM 134 CB ARG A 8 1.241 5.616 -3.726 1.00 51.24 C ATOM 135 CG ARG A 8 2.002 4.963 -4.868 1.00 72.34 C ATOM 136 CD ARG A 8 2.156 3.466 -4.651 1.00 32.44 C ATOM 137 NE ARG A 8 2.878 2.824 -5.746 1.00 40.51 N ATOM 138 CZ ARG A 8 2.350 2.603 -6.945 1.00 13.24 C ATOM 139 NH1 ARG A 8 1.102 2.970 -7.201 1.00 15.05 N ATOM 140 NH2 ARG A 8 3.071 2.014 -7.890 1.00 55.43 N ATOM 0 H ARG A 8 0.498 6.845 -1.622 1.00 72.14 H new ATOM 0 HA ARG A 8 2.268 4.577 -2.150 1.00 74.11 H new ATOM 0 HB2 ARG A 8 0.288 5.103 -3.595 1.00 51.24 H new ATOM 0 HB3 ARG A 8 1.013 6.647 -3.995 1.00 51.24 H new ATOM 0 HG2 ARG A 8 1.478 5.144 -5.806 1.00 72.34 H new ATOM 0 HG3 ARG A 8 2.987 5.422 -4.960 1.00 72.34 H new ATOM 0 HD2 ARG A 8 2.685 3.288 -3.715 1.00 32.44 H new ATOM 0 HD3 ARG A 8 1.170 3.011 -4.551 1.00 32.44 H new ATOM 0 HE ARG A 8 3.840 2.529 -5.581 1.00 40.51 H new ATOM 0 HH11 ARG A 8 0.545 3.423 -6.477 1.00 15.05 H new ATOM 0 HH12 ARG A 8 0.699 2.799 -8.122 1.00 15.05 H new ATOM 0 HH21 ARG A 8 4.031 1.730 -7.696 1.00 55.43 H new ATOM 0 HH22 ARG A 8 2.665 1.845 -8.810 1.00 55.43 H new ATOM 154 N VAL A 9 3.174 7.724 -2.278 1.00 73.41 N ATOM 155 CA VAL A 9 4.324 8.616 -2.364 1.00 33.33 C ATOM 156 C VAL A 9 4.964 8.820 -0.995 1.00 62.34 C ATOM 157 O VAL A 9 5.996 9.479 -0.874 1.00 24.41 O ATOM 158 CB VAL A 9 3.928 9.987 -2.943 1.00 3.12 C ATOM 159 CG1 VAL A 9 5.167 10.810 -3.262 1.00 24.34 C ATOM 160 CG2 VAL A 9 3.061 9.812 -4.181 1.00 4.34 C ATOM 0 H VAL A 9 2.302 8.184 -2.017 1.00 73.41 H new ATOM 0 HA VAL A 9 5.044 8.142 -3.032 1.00 33.33 H new ATOM 0 HB VAL A 9 3.347 10.524 -2.193 1.00 3.12 H new ATOM 0 HG11 VAL A 9 4.867 11.775 -3.670 1.00 24.34 H new ATOM 0 HG12 VAL A 9 5.745 10.965 -2.351 1.00 24.34 H new ATOM 0 HG13 VAL A 9 5.777 10.280 -3.994 1.00 24.34 H new ATOM 0 HG21 VAL A 9 2.790 10.791 -4.577 1.00 4.34 H new ATOM 0 HG22 VAL A 9 3.614 9.255 -4.937 1.00 4.34 H new ATOM 0 HG23 VAL A 9 2.156 9.265 -3.917 1.00 4.34 H new ATOM 170 N ALA A 10 4.345 8.249 0.033 1.00 52.13 N ATOM 171 CA ALA A 10 4.856 8.366 1.393 1.00 73.11 C ATOM 172 C ALA A 10 5.611 7.107 1.805 1.00 4.44 C ATOM 173 O ALA A 10 6.603 7.177 2.533 1.00 33.43 O ATOM 174 CB ALA A 10 3.716 8.641 2.363 1.00 42.52 C ATOM 0 H ALA A 10 3.489 7.701 -0.050 1.00 52.13 H new ATOM 0 HA ALA A 10 5.554 9.203 1.422 1.00 73.11 H new ATOM 0 HB1 ALA A 10 4.112 8.726 3.375 1.00 42.52 H new ATOM 0 HB2 ALA A 10 3.221 9.572 2.088 1.00 42.52 H new ATOM 0 HB3 ALA A 10 2.998 7.822 2.322 1.00 42.52 H new ATOM 180 N LEU A 11 5.137 5.958 1.337 1.00 4.22 N ATOM 181 CA LEU A 11 5.768 4.683 1.658 1.00 24.42 C ATOM 182 C LEU A 11 6.893 4.369 0.677 1.00 42.33 C ATOM 183 O LEU A 11 7.912 3.787 1.049 1.00 1.12 O ATOM 184 CB LEU A 11 4.731 3.559 1.638 1.00 20.33 C ATOM 185 CG LEU A 11 3.946 3.347 2.933 1.00 23.45 C ATOM 186 CD1 LEU A 11 4.831 2.712 3.996 1.00 74.25 C ATOM 187 CD2 LEU A 11 3.374 4.665 3.432 1.00 13.41 C ATOM 0 H LEU A 11 4.318 5.883 0.734 1.00 4.22 H new ATOM 0 HA LEU A 11 6.194 4.759 2.658 1.00 24.42 H new ATOM 0 HB2 LEU A 11 4.022 3.761 0.835 1.00 20.33 H new ATOM 0 HB3 LEU A 11 5.239 2.628 1.388 1.00 20.33 H new ATOM 0 HG LEU A 11 3.118 2.669 2.726 1.00 23.45 H new ATOM 0 HD11 LEU A 11 4.255 2.569 4.911 1.00 74.25 H new ATOM 0 HD12 LEU A 11 5.192 1.747 3.640 1.00 74.25 H new ATOM 0 HD13 LEU A 11 5.680 3.365 4.200 1.00 74.25 H new ATOM 0 HD21 LEU A 11 2.819 4.495 4.354 1.00 13.41 H new ATOM 0 HD22 LEU A 11 4.187 5.366 3.622 1.00 13.41 H new ATOM 0 HD23 LEU A 11 2.706 5.081 2.678 1.00 13.41 H new ATOM 199 N PHE A 12 6.702 4.761 -0.579 1.00 4.33 N ATOM 200 CA PHE A 12 7.701 4.523 -1.614 1.00 44.50 C ATOM 201 C PHE A 12 8.542 5.773 -1.856 1.00 5.54 C ATOM 202 O PHE A 12 9.274 5.862 -2.841 1.00 10.02 O ATOM 203 CB PHE A 12 7.024 4.091 -2.916 1.00 41.22 C ATOM 204 CG PHE A 12 6.208 2.837 -2.780 1.00 45.42 C ATOM 205 CD1 PHE A 12 4.947 2.874 -2.208 1.00 1.41 C ATOM 206 CD2 PHE A 12 6.703 1.622 -3.225 1.00 73.10 C ATOM 207 CE1 PHE A 12 4.195 1.722 -2.081 1.00 31.01 C ATOM 208 CE2 PHE A 12 5.955 0.466 -3.101 1.00 51.00 C ATOM 209 CZ PHE A 12 4.699 0.517 -2.529 1.00 72.51 C ATOM 0 H PHE A 12 5.865 5.245 -0.904 1.00 4.33 H new ATOM 0 HA PHE A 12 8.359 3.724 -1.272 1.00 44.50 H new ATOM 0 HB2 PHE A 12 6.380 4.898 -3.266 1.00 41.22 H new ATOM 0 HB3 PHE A 12 7.787 3.938 -3.679 1.00 41.22 H new ATOM 0 HD1 PHE A 12 4.547 3.814 -1.857 1.00 1.41 H new ATOM 0 HD2 PHE A 12 7.684 1.577 -3.674 1.00 73.10 H new ATOM 0 HE1 PHE A 12 3.214 1.764 -1.632 1.00 31.01 H new ATOM 0 HE2 PHE A 12 6.352 -0.475 -3.451 1.00 51.00 H new ATOM 0 HZ PHE A 12 4.112 -0.384 -2.432 1.00 72.51 H new ATOM 219 N GLY A 13 8.432 6.739 -0.948 1.00 33.21 N ATOM 220 CA GLY A 13 9.186 7.971 -1.080 1.00 3.31 C ATOM 221 C GLY A 13 10.099 8.222 0.104 1.00 14.33 C ATOM 222 O GLY A 13 11.074 8.967 -0.001 1.00 33.55 O ATOM 0 H GLY A 13 7.834 6.689 -0.123 1.00 33.21 H new ATOM 0 HA2 GLY A 13 9.781 7.933 -1.992 1.00 3.31 H new ATOM 0 HA3 GLY A 13 8.495 8.807 -1.185 1.00 3.31 H new ATOM 226 N VAL A 14 9.781 7.601 1.236 1.00 44.21 N ATOM 227 CA VAL A 14 10.579 7.761 2.446 1.00 44.44 C ATOM 228 C VAL A 14 11.453 6.537 2.693 1.00 4.15 C ATOM 229 O VAL A 14 12.492 6.625 3.351 1.00 74.54 O ATOM 230 CB VAL A 14 9.688 8.000 3.679 1.00 53.13 C ATOM 231 CG1 VAL A 14 10.536 8.133 4.934 1.00 65.31 C ATOM 232 CG2 VAL A 14 8.821 9.234 3.478 1.00 3.32 C ATOM 0 H VAL A 14 8.977 6.983 1.340 1.00 44.21 H new ATOM 0 HA VAL A 14 11.215 8.633 2.293 1.00 44.44 H new ATOM 0 HB VAL A 14 9.032 7.139 3.803 1.00 53.13 H new ATOM 0 HG11 VAL A 14 9.888 8.301 5.794 1.00 65.31 H new ATOM 0 HG12 VAL A 14 11.109 7.218 5.085 1.00 65.31 H new ATOM 0 HG13 VAL A 14 11.219 8.975 4.824 1.00 65.31 H new ATOM 0 HG21 VAL A 14 8.198 9.388 4.359 1.00 3.32 H new ATOM 0 HG22 VAL A 14 9.458 10.106 3.327 1.00 3.32 H new ATOM 0 HG23 VAL A 14 8.185 9.094 2.604 1.00 3.32 H new ATOM 242 N LEU A 15 11.028 5.396 2.163 1.00 15.03 N ATOM 243 CA LEU A 15 11.772 4.152 2.326 1.00 32.10 C ATOM 244 C LEU A 15 12.350 3.685 0.994 1.00 2.20 C ATOM 245 O LEU A 15 13.345 2.963 0.957 1.00 64.13 O ATOM 246 CB LEU A 15 10.867 3.066 2.911 1.00 51.04 C ATOM 247 CG LEU A 15 11.574 1.931 3.653 1.00 54.31 C ATOM 248 CD1 LEU A 15 10.798 1.547 4.904 1.00 43.24 C ATOM 249 CD2 LEU A 15 11.750 0.726 2.741 1.00 34.31 C ATOM 0 H LEU A 15 10.172 5.306 1.616 1.00 15.03 H new ATOM 0 HA LEU A 15 12.597 4.338 3.014 1.00 32.10 H new ATOM 0 HB2 LEU A 15 10.163 3.538 3.596 1.00 51.04 H new ATOM 0 HB3 LEU A 15 10.281 2.634 2.100 1.00 51.04 H new ATOM 0 HG LEU A 15 12.562 2.279 3.955 1.00 54.31 H new ATOM 0 HD11 LEU A 15 11.316 0.738 5.419 1.00 43.24 H new ATOM 0 HD12 LEU A 15 10.724 2.410 5.566 1.00 43.24 H new ATOM 0 HD13 LEU A 15 9.797 1.217 4.625 1.00 43.24 H new ATOM 0 HD21 LEU A 15 12.255 -0.072 3.286 1.00 34.31 H new ATOM 0 HD22 LEU A 15 10.773 0.376 2.408 1.00 34.31 H new ATOM 0 HD23 LEU A 15 12.349 1.009 1.875 1.00 34.31 H new ATOM 261 N GLY A 16 11.720 4.105 -0.099 1.00 11.21 N ATOM 262 CA GLY A 16 12.187 3.722 -1.418 1.00 45.02 C ATOM 263 C GLY A 16 13.041 4.795 -2.065 1.00 73.02 C ATOM 264 O GLY A 16 13.756 4.530 -3.031 1.00 3.04 O ATOM 0 H GLY A 16 10.894 4.704 -0.094 1.00 11.21 H new ATOM 0 HA2 GLY A 16 12.763 2.800 -1.342 1.00 45.02 H new ATOM 0 HA3 GLY A 16 11.329 3.511 -2.057 1.00 45.02 H new ATOM 268 N ALA A 17 12.964 6.011 -1.533 1.00 72.54 N ATOM 269 CA ALA A 17 13.735 7.127 -2.065 1.00 44.10 C ATOM 270 C ALA A 17 14.937 7.435 -1.178 1.00 41.55 C ATOM 271 O ALA A 17 15.958 7.933 -1.652 1.00 64.50 O ATOM 272 CB ALA A 17 12.853 8.358 -2.208 1.00 14.13 C ATOM 0 H ALA A 17 12.375 6.248 -0.734 1.00 72.54 H new ATOM 0 HA ALA A 17 14.106 6.844 -3.050 1.00 44.10 H new ATOM 0 HB1 ALA A 17 13.443 9.184 -2.606 1.00 14.13 H new ATOM 0 HB2 ALA A 17 12.030 8.139 -2.888 1.00 14.13 H new ATOM 0 HB3 ALA A 17 12.454 8.635 -1.232 1.00 14.13 H new ATOM 278 N ALA A 18 14.808 7.138 0.110 1.00 13.03 N ATOM 279 CA ALA A 18 15.884 7.382 1.063 1.00 52.54 C ATOM 280 C ALA A 18 16.585 6.083 1.444 1.00 42.22 C ATOM 281 O ALA A 18 17.061 5.930 2.569 1.00 23.24 O ATOM 282 CB ALA A 18 15.343 8.076 2.304 1.00 54.21 C ATOM 0 H ALA A 18 13.968 6.728 0.518 1.00 13.03 H new ATOM 0 HA ALA A 18 16.617 8.033 0.587 1.00 52.54 H new ATOM 0 HB1 ALA A 18 16.157 8.252 3.007 1.00 54.21 H new ATOM 0 HB2 ALA A 18 14.895 9.029 2.022 1.00 54.21 H new ATOM 0 HB3 ALA A 18 14.588 7.445 2.774 1.00 54.21 H new ATOM 288 N LEU A 19 16.645 5.150 0.500 1.00 3.12 N ATOM 289 CA LEU A 19 17.289 3.862 0.738 1.00 54.45 C ATOM 290 C LEU A 19 18.114 3.435 -0.472 1.00 2.12 C ATOM 291 O LEU A 19 19.296 3.113 -0.346 1.00 70.12 O ATOM 292 CB LEU A 19 16.239 2.796 1.055 1.00 55.31 C ATOM 293 CG LEU A 19 16.777 1.418 1.440 1.00 73.22 C ATOM 294 CD1 LEU A 19 16.877 1.287 2.952 1.00 72.14 C ATOM 295 CD2 LEU A 19 15.893 0.321 0.865 1.00 34.40 C ATOM 0 H LEU A 19 16.256 5.261 -0.436 1.00 3.12 H new ATOM 0 HA LEU A 19 17.958 3.970 1.592 1.00 54.45 H new ATOM 0 HB2 LEU A 19 15.615 3.161 1.870 1.00 55.31 H new ATOM 0 HB3 LEU A 19 15.592 2.681 0.185 1.00 55.31 H new ATOM 0 HG LEU A 19 17.777 1.309 1.020 1.00 73.22 H new ATOM 0 HD11 LEU A 19 17.262 0.300 3.207 1.00 72.14 H new ATOM 0 HD12 LEU A 19 17.552 2.051 3.340 1.00 72.14 H new ATOM 0 HD13 LEU A 19 15.889 1.417 3.395 1.00 72.14 H new ATOM 0 HD21 LEU A 19 16.291 -0.653 1.149 1.00 34.40 H new ATOM 0 HD22 LEU A 19 14.881 0.427 1.255 1.00 34.40 H new ATOM 0 HD23 LEU A 19 15.873 0.402 -0.222 1.00 34.40 H new ATOM 307 N ILE A 20 17.485 3.437 -1.642 1.00 33.11 N ATOM 308 CA ILE A 20 18.162 3.053 -2.874 1.00 23.31 C ATOM 309 C ILE A 20 19.425 3.880 -3.088 1.00 10.41 C ATOM 310 O ILE A 20 20.347 3.457 -3.783 1.00 62.41 O ATOM 311 CB ILE A 20 17.241 3.216 -4.097 1.00 43.15 C ATOM 312 CG1 ILE A 20 15.942 2.434 -3.893 1.00 40.32 C ATOM 313 CG2 ILE A 20 17.952 2.753 -5.361 1.00 34.04 C ATOM 314 CD1 ILE A 20 16.156 0.951 -3.685 1.00 55.31 C ATOM 0 H ILE A 20 16.507 3.700 -1.763 1.00 33.11 H new ATOM 0 HA ILE A 20 18.432 2.002 -2.771 1.00 23.31 H new ATOM 0 HB ILE A 20 16.993 4.272 -4.209 1.00 43.15 H new ATOM 0 HG12 ILE A 20 15.414 2.841 -3.031 1.00 40.32 H new ATOM 0 HG13 ILE A 20 15.298 2.582 -4.760 1.00 40.32 H new ATOM 0 HG21 ILE A 20 17.288 2.874 -6.217 1.00 34.04 H new ATOM 0 HG22 ILE A 20 18.852 3.350 -5.512 1.00 34.04 H new ATOM 0 HG23 ILE A 20 18.226 1.703 -5.260 1.00 34.04 H new ATOM 0 HD11 ILE A 20 15.193 0.460 -3.547 1.00 55.31 H new ATOM 0 HD12 ILE A 20 16.656 0.530 -4.557 1.00 55.31 H new ATOM 0 HD13 ILE A 20 16.774 0.793 -2.801 1.00 55.31 H new ATOM 326 N GLY A 21 19.460 5.064 -2.483 1.00 52.23 N ATOM 327 CA GLY A 21 20.615 5.932 -2.618 1.00 52.45 C ATOM 328 C GLY A 21 21.670 5.662 -1.564 1.00 53.31 C ATOM 329 O GLY A 21 22.573 6.473 -1.358 1.00 34.40 O ATOM 0 H GLY A 21 18.709 5.437 -1.902 1.00 52.23 H new ATOM 0 HA2 GLY A 21 21.052 5.799 -3.608 1.00 52.45 H new ATOM 0 HA3 GLY A 21 20.294 6.971 -2.549 1.00 52.45 H new ATOM 333 N ALA A 22 21.555 4.521 -0.893 1.00 61.44 N ATOM 334 CA ALA A 22 22.507 4.146 0.145 1.00 33.11 C ATOM 335 C ALA A 22 22.544 2.633 0.336 1.00 50.34 C ATOM 336 O ALA A 22 22.951 2.141 1.388 1.00 25.11 O ATOM 337 CB ALA A 22 22.157 4.836 1.455 1.00 3.31 C ATOM 0 H ALA A 22 20.812 3.840 -1.050 1.00 61.44 H new ATOM 0 HA ALA A 22 23.498 4.470 -0.171 1.00 33.11 H new ATOM 0 HB1 ALA A 22 22.876 4.547 2.222 1.00 3.31 H new ATOM 0 HB2 ALA A 22 22.188 5.917 1.317 1.00 3.31 H new ATOM 0 HB3 ALA A 22 21.156 4.539 1.766 1.00 3.31 H new ATOM 343 N ILE A 23 22.116 1.902 -0.688 1.00 11.11 N ATOM 344 CA ILE A 23 22.101 0.446 -0.632 1.00 62.41 C ATOM 345 C ILE A 23 22.481 -0.160 -1.979 1.00 54.12 C ATOM 346 O ILE A 23 23.196 -1.159 -2.043 1.00 32.34 O ATOM 347 CB ILE A 23 20.718 -0.088 -0.213 1.00 44.34 C ATOM 348 CG1 ILE A 23 19.644 0.398 -1.188 1.00 14.20 C ATOM 349 CG2 ILE A 23 20.390 0.349 1.207 1.00 60.15 C ATOM 350 CD1 ILE A 23 19.286 -0.618 -2.249 1.00 62.55 C ATOM 0 H ILE A 23 21.775 2.294 -1.566 1.00 11.11 H new ATOM 0 HA ILE A 23 22.837 0.152 0.117 1.00 62.41 H new ATOM 0 HB ILE A 23 20.741 -1.177 -0.240 1.00 44.34 H new ATOM 0 HG12 ILE A 23 18.746 0.657 -0.627 1.00 14.20 H new ATOM 0 HG13 ILE A 23 19.991 1.310 -1.673 1.00 14.20 H new ATOM 0 HG21 ILE A 23 19.410 -0.036 1.489 1.00 60.15 H new ATOM 0 HG22 ILE A 23 21.144 -0.041 1.891 1.00 60.15 H new ATOM 0 HG23 ILE A 23 20.381 1.438 1.260 1.00 60.15 H new ATOM 0 HD11 ILE A 23 18.519 -0.205 -2.904 1.00 62.55 H new ATOM 0 HD12 ILE A 23 20.173 -0.859 -2.835 1.00 62.55 H new ATOM 0 HD13 ILE A 23 18.908 -1.523 -1.773 1.00 62.55 H new ATOM 362 N ALA A 24 21.998 0.454 -3.055 1.00 33.33 N ATOM 363 CA ALA A 24 22.289 -0.022 -4.401 1.00 62.32 C ATOM 364 C ALA A 24 21.593 0.838 -5.450 1.00 61.03 C ATOM 365 O ALA A 24 20.738 0.371 -6.203 1.00 15.24 O ATOM 366 CB ALA A 24 21.872 -1.478 -4.548 1.00 60.12 C ATOM 0 H ALA A 24 21.403 1.282 -3.020 1.00 33.33 H new ATOM 0 HA ALA A 24 23.364 0.054 -4.562 1.00 62.32 H new ATOM 0 HB1 ALA A 24 22.095 -1.820 -5.559 1.00 60.12 H new ATOM 0 HB2 ALA A 24 22.419 -2.088 -3.829 1.00 60.12 H new ATOM 0 HB3 ALA A 24 20.802 -1.571 -4.362 1.00 60.12 H new ATOM 372 N PRO A 25 21.966 2.125 -5.503 1.00 51.33 N ATOM 373 CA PRO A 25 21.389 3.078 -6.457 1.00 21.14 C ATOM 374 C PRO A 25 21.818 2.793 -7.892 1.00 73.00 C ATOM 375 O PRO A 25 22.983 2.967 -8.249 1.00 70.23 O ATOM 376 CB PRO A 25 21.944 4.426 -5.991 1.00 10.25 C ATOM 377 CG PRO A 25 23.209 4.090 -5.280 1.00 23.22 C ATOM 378 CD PRO A 25 22.980 2.750 -4.637 1.00 73.00 C ATOM 0 HA PRO A 25 20.300 3.032 -6.471 1.00 21.14 H new ATOM 0 HB2 PRO A 25 22.129 5.091 -6.835 1.00 10.25 H new ATOM 0 HB3 PRO A 25 21.242 4.936 -5.331 1.00 10.25 H new ATOM 0 HG2 PRO A 25 24.048 4.051 -5.974 1.00 23.22 H new ATOM 0 HG3 PRO A 25 23.449 4.846 -4.532 1.00 23.22 H new ATOM 0 HD2 PRO A 25 23.896 2.160 -4.600 1.00 73.00 H new ATOM 0 HD3 PRO A 25 22.625 2.852 -3.611 1.00 73.00 H new ATOM 386 N LYS A 26 20.869 2.355 -8.712 1.00 35.40 N ATOM 387 CA LYS A 26 21.147 2.047 -10.110 1.00 35.12 C ATOM 388 C LYS A 26 20.789 3.227 -11.008 1.00 64.11 C ATOM 389 O LYS A 26 20.454 3.050 -12.179 1.00 60.25 O ATOM 390 CB LYS A 26 20.364 0.806 -10.545 1.00 65.35 C ATOM 391 CG LYS A 26 18.875 1.053 -10.713 1.00 22.34 C ATOM 392 CD LYS A 26 18.069 -0.211 -10.464 1.00 11.14 C ATOM 393 CE LYS A 26 17.579 -0.285 -9.026 1.00 21.25 C ATOM 394 NZ LYS A 26 17.082 -1.645 -8.678 1.00 64.53 N ATOM 0 H LYS A 26 19.900 2.205 -8.432 1.00 35.40 H new ATOM 0 HA LYS A 26 22.214 1.849 -10.208 1.00 35.12 H new ATOM 0 HB2 LYS A 26 20.772 0.442 -11.488 1.00 65.35 H new ATOM 0 HB3 LYS A 26 20.512 0.017 -9.808 1.00 65.35 H new ATOM 0 HG2 LYS A 26 18.554 1.832 -10.022 1.00 22.34 H new ATOM 0 HG3 LYS A 26 18.677 1.419 -11.720 1.00 22.34 H new ATOM 0 HD2 LYS A 26 17.216 -0.239 -11.142 1.00 11.14 H new ATOM 0 HD3 LYS A 26 18.682 -1.084 -10.686 1.00 11.14 H new ATOM 0 HE2 LYS A 26 18.390 -0.011 -8.351 1.00 21.25 H new ATOM 0 HE3 LYS A 26 16.781 0.442 -8.876 1.00 21.25 H new ATOM 0 HZ1 LYS A 26 16.757 -1.654 -7.690 1.00 64.53 H new ATOM 0 HZ2 LYS A 26 16.291 -1.896 -9.305 1.00 64.53 H new ATOM 0 HZ3 LYS A 26 17.850 -2.336 -8.796 1.00 64.53 H new ATOM 408 N LYS A 27 20.865 4.432 -10.453 1.00 31.54 N ATOM 409 CA LYS A 27 20.553 5.642 -11.203 1.00 74.25 C ATOM 410 C LYS A 27 21.533 5.835 -12.356 1.00 52.20 C ATOM 411 O LYS A 27 21.192 5.612 -13.518 1.00 13.21 O ATOM 412 CB LYS A 27 20.587 6.862 -10.281 1.00 13.23 C ATOM 413 CG LYS A 27 21.941 7.098 -9.635 1.00 12.54 C ATOM 414 CD LYS A 27 21.815 7.299 -8.134 1.00 1.04 C ATOM 415 CE LYS A 27 21.473 8.741 -7.791 1.00 33.23 C ATOM 416 NZ LYS A 27 21.192 8.914 -6.339 1.00 32.24 N ATOM 0 H LYS A 27 21.141 4.596 -9.485 1.00 31.54 H new ATOM 0 HA LYS A 27 19.550 5.535 -11.616 1.00 74.25 H new ATOM 0 HB2 LYS A 27 20.307 7.747 -10.853 1.00 13.23 H new ATOM 0 HB3 LYS A 27 19.838 6.737 -9.499 1.00 13.23 H new ATOM 0 HG2 LYS A 27 22.594 6.249 -9.836 1.00 12.54 H new ATOM 0 HG3 LYS A 27 22.411 7.974 -10.082 1.00 12.54 H new ATOM 0 HD2 LYS A 27 21.043 6.638 -7.741 1.00 1.04 H new ATOM 0 HD3 LYS A 27 22.751 7.021 -7.649 1.00 1.04 H new ATOM 0 HE2 LYS A 27 22.300 9.389 -8.081 1.00 33.23 H new ATOM 0 HE3 LYS A 27 20.604 9.056 -8.369 1.00 33.23 H new ATOM 0 HZ1 LYS A 27 20.963 9.910 -6.146 1.00 32.24 H new ATOM 0 HZ2 LYS A 27 20.386 8.315 -6.067 1.00 32.24 H new ATOM 0 HZ3 LYS A 27 22.030 8.638 -5.788 1.00 32.24 H new TER 430 LYS A 27