USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=3 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+ -106:sc= -0.245 (180deg=-0.58) 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 63:sc= 0.0106 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.782 2.114 0.981 1.00 13.42 N ATOM 2 CA LYS A 1 -5.578 1.323 -0.226 1.00 71.13 C ATOM 3 C LYS A 1 -5.681 2.196 -1.473 1.00 33.21 C ATOM 4 O LYS A 1 -6.272 1.796 -2.476 1.00 71.04 O ATOM 5 CB LYS A 1 -6.604 0.190 -0.298 1.00 32.23 C ATOM 6 CG LYS A 1 -6.537 -0.767 0.880 1.00 64.21 C ATOM 7 CD LYS A 1 -7.889 -0.916 1.556 1.00 73.13 C ATOM 8 CE LYS A 1 -7.888 -2.059 2.559 1.00 11.25 C ATOM 9 NZ LYS A 1 -9.209 -2.210 3.229 1.00 14.05 N ATOM 0 H1 LYS A 1 -4.871 2.253 1.463 1.00 13.42 H new ATOM 0 H2 LYS A 1 -6.183 3.039 0.726 1.00 13.42 H new ATOM 0 H3 LYS A 1 -6.437 1.615 1.616 1.00 13.42 H new ATOM 0 HA LYS A 1 -4.576 0.896 -0.185 1.00 71.13 H new ATOM 0 HB2 LYS A 1 -7.604 0.620 -0.350 1.00 32.23 H new ATOM 0 HB3 LYS A 1 -6.450 -0.371 -1.220 1.00 32.23 H new ATOM 0 HG2 LYS A 1 -6.191 -1.742 0.538 1.00 64.21 H new ATOM 0 HG3 LYS A 1 -5.806 -0.405 1.603 1.00 64.21 H new ATOM 0 HD2 LYS A 1 -8.148 0.014 2.063 1.00 73.13 H new ATOM 0 HD3 LYS A 1 -8.656 -1.093 0.802 1.00 73.13 H new ATOM 0 HE2 LYS A 1 -7.630 -2.988 2.051 1.00 11.25 H new ATOM 0 HE3 LYS A 1 -7.118 -1.882 3.310 1.00 11.25 H new ATOM 0 HZ1 LYS A 1 -9.167 -2.999 3.905 1.00 14.05 H new ATOM 0 HZ2 LYS A 1 -9.444 -1.333 3.735 1.00 14.05 H new ATOM 0 HZ3 LYS A 1 -9.940 -2.404 2.515 1.00 14.05 H new ATOM 23 N LYS A 2 -5.102 3.389 -1.404 1.00 3.45 N ATOM 24 CA LYS A 2 -5.125 4.318 -2.527 1.00 15.51 C ATOM 25 C LYS A 2 -3.718 4.799 -2.866 1.00 21.41 C ATOM 26 O LYS A 2 -3.419 5.990 -2.777 1.00 11.31 O ATOM 27 CB LYS A 2 -6.021 5.517 -2.205 1.00 41.12 C ATOM 28 CG LYS A 2 -7.505 5.195 -2.242 1.00 42.02 C ATOM 29 CD LYS A 2 -8.341 6.444 -2.466 1.00 30.20 C ATOM 30 CE LYS A 2 -9.525 6.165 -3.379 1.00 51.43 C ATOM 31 NZ LYS A 2 -10.246 7.415 -3.750 1.00 23.14 N ATOM 0 H LYS A 2 -4.610 3.736 -0.581 1.00 3.45 H new ATOM 0 HA LYS A 2 -5.528 3.792 -3.392 1.00 15.51 H new ATOM 0 HB2 LYS A 2 -5.765 5.896 -1.216 1.00 41.12 H new ATOM 0 HB3 LYS A 2 -5.813 6.316 -2.916 1.00 41.12 H new ATOM 0 HG2 LYS A 2 -7.703 4.476 -3.037 1.00 42.02 H new ATOM 0 HG3 LYS A 2 -7.799 4.722 -1.305 1.00 42.02 H new ATOM 0 HD2 LYS A 2 -8.700 6.820 -1.508 1.00 30.20 H new ATOM 0 HD3 LYS A 2 -7.720 7.226 -2.903 1.00 30.20 H new ATOM 0 HE2 LYS A 2 -9.177 5.665 -4.283 1.00 51.43 H new ATOM 0 HE3 LYS A 2 -10.214 5.482 -2.882 1.00 51.43 H new ATOM 0 HZ1 LYS A 2 -11.046 7.183 -4.373 1.00 23.14 H new ATOM 0 HZ2 LYS A 2 -10.600 7.880 -2.890 1.00 23.14 H new ATOM 0 HZ3 LYS A 2 -9.596 8.056 -4.247 1.00 23.14 H new ATOM 45 N LEU A 3 -2.857 3.865 -3.256 1.00 32.22 N ATOM 46 CA LEU A 3 -1.481 4.193 -3.610 1.00 44.10 C ATOM 47 C LEU A 3 -1.438 5.198 -4.757 1.00 13.13 C ATOM 48 O LEU A 3 -1.668 4.845 -5.913 1.00 54.33 O ATOM 49 CB LEU A 3 -0.717 2.926 -3.999 1.00 73.20 C ATOM 50 CG LEU A 3 0.581 2.663 -3.235 1.00 41.43 C ATOM 51 CD1 LEU A 3 0.387 1.547 -2.221 1.00 24.01 C ATOM 52 CD2 LEU A 3 1.707 2.321 -4.200 1.00 22.33 C ATOM 0 H LEU A 3 -3.088 2.875 -3.335 1.00 32.22 H new ATOM 0 HA LEU A 3 -1.006 4.643 -2.738 1.00 44.10 H new ATOM 0 HB2 LEU A 3 -1.377 2.070 -3.859 1.00 73.20 H new ATOM 0 HB3 LEU A 3 -0.485 2.978 -5.063 1.00 73.20 H new ATOM 0 HG LEU A 3 0.854 3.571 -2.697 1.00 41.43 H new ATOM 0 HD11 LEU A 3 1.321 1.374 -1.687 1.00 24.01 H new ATOM 0 HD12 LEU A 3 -0.389 1.832 -1.511 1.00 24.01 H new ATOM 0 HD13 LEU A 3 0.090 0.634 -2.737 1.00 24.01 H new ATOM 0 HD21 LEU A 3 2.623 2.137 -3.639 1.00 22.33 H new ATOM 0 HD22 LEU A 3 1.442 1.428 -4.766 1.00 22.33 H new ATOM 0 HD23 LEU A 3 1.863 3.153 -4.887 1.00 22.33 H new ATOM 64 N SER A 4 -1.141 6.451 -4.428 1.00 5.12 N ATOM 65 CA SER A 4 -1.069 7.508 -5.430 1.00 12.01 C ATOM 66 C SER A 4 -0.622 8.824 -4.801 1.00 24.22 C ATOM 67 O SER A 4 0.477 9.310 -5.069 1.00 43.42 O ATOM 68 CB SER A 4 -2.429 7.690 -6.107 1.00 42.05 C ATOM 69 OG SER A 4 -2.360 7.365 -7.485 1.00 23.20 O ATOM 0 H SER A 4 -0.946 6.759 -3.475 1.00 5.12 H new ATOM 0 HA SER A 4 -0.333 7.215 -6.179 1.00 12.01 H new ATOM 0 HB2 SER A 4 -3.170 7.058 -5.618 1.00 42.05 H new ATOM 0 HB3 SER A 4 -2.762 8.721 -5.989 1.00 42.05 H new ATOM 0 HG SER A 4 -2.124 6.419 -7.587 1.00 23.20 H new ATOM 75 N ILE A 5 -1.481 9.394 -3.963 1.00 2.02 N ATOM 76 CA ILE A 5 -1.174 10.653 -3.294 1.00 72.54 C ATOM 77 C ILE A 5 -1.404 10.546 -1.791 1.00 2.54 C ATOM 78 O ILE A 5 -1.661 11.546 -1.119 1.00 72.03 O ATOM 79 CB ILE A 5 -2.026 11.808 -3.852 1.00 41.21 C ATOM 80 CG1 ILE A 5 -3.510 11.438 -3.822 1.00 71.41 C ATOM 81 CG2 ILE A 5 -1.589 12.153 -5.268 1.00 61.21 C ATOM 82 CD1 ILE A 5 -4.427 12.629 -3.659 1.00 13.33 C ATOM 0 H ILE A 5 -2.395 9.005 -3.731 1.00 2.02 H new ATOM 0 HA ILE A 5 -0.122 10.864 -3.484 1.00 72.54 H new ATOM 0 HB ILE A 5 -1.877 12.686 -3.223 1.00 41.21 H new ATOM 0 HG12 ILE A 5 -3.765 10.917 -4.745 1.00 71.41 H new ATOM 0 HG13 ILE A 5 -3.685 10.740 -3.003 1.00 71.41 H new ATOM 0 HG21 ILE A 5 -2.201 12.971 -5.648 1.00 61.21 H new ATOM 0 HG22 ILE A 5 -0.542 12.455 -5.262 1.00 61.21 H new ATOM 0 HG23 ILE A 5 -1.711 11.280 -5.909 1.00 61.21 H new ATOM 0 HD11 ILE A 5 -5.463 12.291 -3.646 1.00 13.33 H new ATOM 0 HD12 ILE A 5 -4.200 13.138 -2.722 1.00 13.33 H new ATOM 0 HD13 ILE A 5 -4.280 13.318 -4.491 1.00 13.33 H new ATOM 94 N TYR A 6 -1.307 9.329 -1.268 1.00 12.34 N ATOM 95 CA TYR A 6 -1.505 9.092 0.157 1.00 21.14 C ATOM 96 C TYR A 6 -0.818 7.802 0.595 1.00 23.02 C ATOM 97 O TYR A 6 -1.223 7.171 1.570 1.00 34.43 O ATOM 98 CB TYR A 6 -2.998 9.023 0.482 1.00 70.00 C ATOM 99 CG TYR A 6 -3.328 9.427 1.901 1.00 35.01 C ATOM 100 CD1 TYR A 6 -3.075 10.716 2.354 1.00 34.44 C ATOM 101 CD2 TYR A 6 -3.895 8.520 2.788 1.00 21.23 C ATOM 102 CE1 TYR A 6 -3.375 11.089 3.650 1.00 20.43 C ATOM 103 CE2 TYR A 6 -4.199 8.885 4.086 1.00 72.54 C ATOM 104 CZ TYR A 6 -3.937 10.170 4.512 1.00 61.20 C ATOM 105 OH TYR A 6 -4.238 10.538 5.803 1.00 32.12 O ATOM 0 H TYR A 6 -1.093 8.491 -1.809 1.00 12.34 H new ATOM 0 HA TYR A 6 -1.059 9.924 0.703 1.00 21.14 H new ATOM 0 HB2 TYR A 6 -3.541 9.670 -0.207 1.00 70.00 H new ATOM 0 HB3 TYR A 6 -3.352 8.006 0.311 1.00 70.00 H new ATOM 0 HD1 TYR A 6 -2.636 11.438 1.682 1.00 34.44 H new ATOM 0 HD2 TYR A 6 -4.102 7.513 2.458 1.00 21.23 H new ATOM 0 HE1 TYR A 6 -3.171 12.095 3.987 1.00 20.43 H new ATOM 0 HE2 TYR A 6 -4.639 8.168 4.763 1.00 72.54 H new ATOM 0 HH TYR A 6 -4.629 9.775 6.278 1.00 32.12 H new ATOM 115 N GLU A 7 0.226 7.418 -0.134 1.00 13.13 N ATOM 116 CA GLU A 7 0.970 6.204 0.179 1.00 74.40 C ATOM 117 C GLU A 7 2.193 6.068 -0.723 1.00 70.40 C ATOM 118 O GLU A 7 3.248 5.603 -0.290 1.00 73.34 O ATOM 119 CB GLU A 7 0.071 4.975 0.026 1.00 33.24 C ATOM 120 CG GLU A 7 -0.405 4.401 1.350 1.00 20.43 C ATOM 121 CD GLU A 7 -1.917 4.380 1.468 1.00 44.41 C ATOM 122 OE1 GLU A 7 -2.574 3.798 0.580 1.00 24.33 O ATOM 123 OE2 GLU A 7 -2.442 4.948 2.449 1.00 73.53 O ATOM 0 H GLU A 7 0.575 7.930 -0.944 1.00 13.13 H new ATOM 0 HA GLU A 7 1.308 6.272 1.213 1.00 74.40 H new ATOM 0 HB2 GLU A 7 -0.796 5.243 -0.577 1.00 33.24 H new ATOM 0 HB3 GLU A 7 0.614 4.204 -0.521 1.00 33.24 H new ATOM 0 HG2 GLU A 7 -0.022 3.387 1.461 1.00 20.43 H new ATOM 0 HG3 GLU A 7 0.011 4.990 2.167 1.00 20.43 H new ATOM 130 N ARG A 8 2.043 6.476 -1.979 1.00 2.12 N ATOM 131 CA ARG A 8 3.134 6.398 -2.943 1.00 3.53 C ATOM 132 C ARG A 8 4.178 7.478 -2.671 1.00 31.14 C ATOM 133 O ARG A 8 5.334 7.355 -3.076 1.00 31.23 O ATOM 134 CB ARG A 8 2.596 6.542 -4.367 1.00 53.23 C ATOM 135 CG ARG A 8 3.684 6.681 -5.419 1.00 24.11 C ATOM 136 CD ARG A 8 3.884 8.132 -5.826 1.00 3.53 C ATOM 137 NE ARG A 8 4.603 8.252 -7.091 1.00 41.24 N ATOM 138 CZ ARG A 8 5.067 9.402 -7.567 1.00 4.31 C ATOM 139 NH1 ARG A 8 4.889 10.525 -6.885 1.00 45.52 N ATOM 140 NH2 ARG A 8 5.712 9.430 -8.727 1.00 13.44 N ATOM 0 H ARG A 8 1.177 6.864 -2.353 1.00 2.12 H new ATOM 0 HA ARG A 8 3.609 5.422 -2.838 1.00 3.53 H new ATOM 0 HB2 ARG A 8 1.982 5.673 -4.604 1.00 53.23 H new ATOM 0 HB3 ARG A 8 1.944 7.414 -4.413 1.00 53.23 H new ATOM 0 HG2 ARG A 8 4.620 6.279 -5.031 1.00 24.11 H new ATOM 0 HG3 ARG A 8 3.421 6.089 -6.296 1.00 24.11 H new ATOM 0 HD2 ARG A 8 2.914 8.621 -5.913 1.00 3.53 H new ATOM 0 HD3 ARG A 8 4.436 8.655 -5.045 1.00 3.53 H new ATOM 0 HE ARG A 8 4.758 7.406 -7.640 1.00 41.24 H new ATOM 0 HH11 ARG A 8 4.395 10.507 -5.993 1.00 45.52 H new ATOM 0 HH12 ARG A 8 5.246 11.407 -7.252 1.00 45.52 H new ATOM 0 HH21 ARG A 8 5.852 8.568 -9.254 1.00 13.44 H new ATOM 0 HH22 ARG A 8 6.068 10.314 -9.091 1.00 13.44 H new ATOM 154 N VAL A 9 3.762 8.536 -1.982 1.00 53.12 N ATOM 155 CA VAL A 9 4.660 9.637 -1.655 1.00 50.13 C ATOM 156 C VAL A 9 5.383 9.384 -0.337 1.00 60.43 C ATOM 157 O VAL A 9 6.389 10.025 -0.037 1.00 25.35 O ATOM 158 CB VAL A 9 3.899 10.973 -1.562 1.00 44.23 C ATOM 159 CG1 VAL A 9 4.851 12.106 -1.206 1.00 74.51 C ATOM 160 CG2 VAL A 9 3.175 11.265 -2.868 1.00 12.34 C ATOM 0 H VAL A 9 2.808 8.654 -1.639 1.00 53.12 H new ATOM 0 HA VAL A 9 5.391 9.699 -2.461 1.00 50.13 H new ATOM 0 HB VAL A 9 3.154 10.893 -0.770 1.00 44.23 H new ATOM 0 HG11 VAL A 9 4.296 13.042 -1.145 1.00 74.51 H new ATOM 0 HG12 VAL A 9 5.320 11.899 -0.244 1.00 74.51 H new ATOM 0 HG13 VAL A 9 5.620 12.190 -1.974 1.00 74.51 H new ATOM 0 HG21 VAL A 9 2.643 12.212 -2.785 1.00 12.34 H new ATOM 0 HG22 VAL A 9 3.900 11.326 -3.680 1.00 12.34 H new ATOM 0 HG23 VAL A 9 2.463 10.466 -3.076 1.00 12.34 H new ATOM 170 N ALA A 10 4.863 8.444 0.445 1.00 30.23 N ATOM 171 CA ALA A 10 5.460 8.103 1.731 1.00 44.35 C ATOM 172 C ALA A 10 6.177 6.759 1.664 1.00 43.12 C ATOM 173 O ALA A 10 7.066 6.477 2.469 1.00 42.24 O ATOM 174 CB ALA A 10 4.397 8.083 2.818 1.00 34.21 C ATOM 0 H ALA A 10 4.029 7.905 0.211 1.00 30.23 H new ATOM 0 HA ALA A 10 6.198 8.867 1.975 1.00 44.35 H new ATOM 0 HB1 ALA A 10 4.857 7.827 3.772 1.00 34.21 H new ATOM 0 HB2 ALA A 10 3.933 9.067 2.891 1.00 34.21 H new ATOM 0 HB3 ALA A 10 3.638 7.341 2.571 1.00 34.21 H new ATOM 180 N LEU A 11 5.786 5.932 0.701 1.00 54.34 N ATOM 181 CA LEU A 11 6.391 4.616 0.529 1.00 12.01 C ATOM 182 C LEU A 11 7.628 4.697 -0.359 1.00 40.23 C ATOM 183 O LEU A 11 8.513 3.845 -0.288 1.00 25.41 O ATOM 184 CB LEU A 11 5.378 3.642 -0.075 1.00 51.03 C ATOM 185 CG LEU A 11 4.276 3.150 0.864 1.00 4.33 C ATOM 186 CD1 LEU A 11 3.237 2.350 0.095 1.00 15.33 C ATOM 187 CD2 LEU A 11 4.869 2.315 1.990 1.00 0.30 C ATOM 0 H LEU A 11 5.052 6.150 0.027 1.00 54.34 H new ATOM 0 HA LEU A 11 6.695 4.252 1.511 1.00 12.01 H new ATOM 0 HB2 LEU A 11 4.908 4.123 -0.933 1.00 51.03 H new ATOM 0 HB3 LEU A 11 5.919 2.775 -0.453 1.00 51.03 H new ATOM 0 HG LEU A 11 3.784 4.018 1.302 1.00 4.33 H new ATOM 0 HD11 LEU A 11 2.461 2.008 0.780 1.00 15.33 H new ATOM 0 HD12 LEU A 11 2.790 2.979 -0.675 1.00 15.33 H new ATOM 0 HD13 LEU A 11 3.714 1.488 -0.372 1.00 15.33 H new ATOM 0 HD21 LEU A 11 4.071 1.973 2.649 1.00 0.30 H new ATOM 0 HD22 LEU A 11 5.387 1.453 1.570 1.00 0.30 H new ATOM 0 HD23 LEU A 11 5.575 2.920 2.559 1.00 0.30 H new ATOM 199 N PHE A 12 7.684 5.729 -1.195 1.00 14.13 N ATOM 200 CA PHE A 12 8.813 5.923 -2.096 1.00 61.25 C ATOM 201 C PHE A 12 9.867 6.825 -1.462 1.00 1.41 C ATOM 202 O PHE A 12 11.048 6.751 -1.799 1.00 10.41 O ATOM 203 CB PHE A 12 8.339 6.526 -3.420 1.00 53.21 C ATOM 204 CG PHE A 12 7.678 5.530 -4.330 1.00 43.43 C ATOM 205 CD1 PHE A 12 6.535 4.858 -3.930 1.00 54.53 C ATOM 206 CD2 PHE A 12 8.202 5.266 -5.586 1.00 13.03 C ATOM 207 CE1 PHE A 12 5.924 3.942 -4.766 1.00 21.24 C ATOM 208 CE2 PHE A 12 7.595 4.351 -6.425 1.00 65.13 C ATOM 209 CZ PHE A 12 6.456 3.687 -6.014 1.00 41.04 C ATOM 0 H PHE A 12 6.960 6.444 -1.267 1.00 14.13 H new ATOM 0 HA PHE A 12 9.263 4.949 -2.289 1.00 61.25 H new ATOM 0 HB2 PHE A 12 7.640 7.336 -3.212 1.00 53.21 H new ATOM 0 HB3 PHE A 12 9.192 6.967 -3.935 1.00 53.21 H new ATOM 0 HD1 PHE A 12 6.116 5.052 -2.954 1.00 54.53 H new ATOM 0 HD2 PHE A 12 9.094 5.781 -5.912 1.00 13.03 H new ATOM 0 HE1 PHE A 12 5.032 3.427 -4.443 1.00 21.24 H new ATOM 0 HE2 PHE A 12 8.011 4.155 -7.402 1.00 65.13 H new ATOM 0 HZ PHE A 12 5.982 2.970 -6.668 1.00 41.04 H new ATOM 219 N GLY A 13 9.430 7.679 -0.540 1.00 60.35 N ATOM 220 CA GLY A 13 10.347 8.584 0.127 1.00 42.25 C ATOM 221 C GLY A 13 10.981 7.966 1.357 1.00 75.41 C ATOM 222 O GLY A 13 11.924 8.518 1.923 1.00 41.02 O ATOM 0 H GLY A 13 8.457 7.760 -0.244 1.00 60.35 H new ATOM 0 HA2 GLY A 13 11.130 8.882 -0.570 1.00 42.25 H new ATOM 0 HA3 GLY A 13 9.814 9.490 0.414 1.00 42.25 H new ATOM 226 N VAL A 14 10.460 6.816 1.774 1.00 30.20 N ATOM 227 CA VAL A 14 10.980 6.122 2.946 1.00 61.41 C ATOM 228 C VAL A 14 11.626 4.796 2.558 1.00 42.41 C ATOM 229 O VAL A 14 12.433 4.243 3.307 1.00 53.41 O ATOM 230 CB VAL A 14 9.870 5.856 3.979 1.00 34.55 C ATOM 231 CG1 VAL A 14 10.436 5.153 5.204 1.00 65.03 C ATOM 232 CG2 VAL A 14 9.184 7.156 4.371 1.00 73.24 C ATOM 0 H VAL A 14 9.678 6.346 1.318 1.00 30.20 H new ATOM 0 HA VAL A 14 11.732 6.773 3.391 1.00 61.41 H new ATOM 0 HB VAL A 14 9.126 5.201 3.525 1.00 34.55 H new ATOM 0 HG11 VAL A 14 9.636 4.974 5.923 1.00 65.03 H new ATOM 0 HG12 VAL A 14 10.876 4.201 4.906 1.00 65.03 H new ATOM 0 HG13 VAL A 14 11.201 5.780 5.662 1.00 65.03 H new ATOM 0 HG21 VAL A 14 8.402 6.949 5.102 1.00 73.24 H new ATOM 0 HG22 VAL A 14 9.916 7.837 4.806 1.00 73.24 H new ATOM 0 HG23 VAL A 14 8.742 7.615 3.487 1.00 73.24 H new ATOM 242 N LEU A 15 11.268 4.292 1.383 1.00 74.44 N ATOM 243 CA LEU A 15 11.813 3.030 0.893 1.00 11.13 C ATOM 244 C LEU A 15 12.741 3.262 -0.295 1.00 11.43 C ATOM 245 O LEU A 15 13.602 2.436 -0.593 1.00 43.45 O ATOM 246 CB LEU A 15 10.680 2.083 0.493 1.00 41.44 C ATOM 247 CG LEU A 15 11.026 0.594 0.472 1.00 51.13 C ATOM 248 CD1 LEU A 15 9.996 -0.204 1.256 1.00 72.13 C ATOM 249 CD2 LEU A 15 11.118 0.088 -0.961 1.00 0.15 C ATOM 0 H LEU A 15 10.603 4.737 0.751 1.00 74.44 H new ATOM 0 HA LEU A 15 12.391 2.575 1.698 1.00 11.13 H new ATOM 0 HB2 LEU A 15 9.848 2.233 1.181 1.00 41.44 H new ATOM 0 HB3 LEU A 15 10.328 2.368 -0.499 1.00 41.44 H new ATOM 0 HG LEU A 15 11.998 0.459 0.947 1.00 51.13 H new ATOM 0 HD11 LEU A 15 10.259 -1.262 1.230 1.00 72.13 H new ATOM 0 HD12 LEU A 15 9.979 0.140 2.290 1.00 72.13 H new ATOM 0 HD13 LEU A 15 9.011 -0.064 0.811 1.00 72.13 H new ATOM 0 HD21 LEU A 15 11.365 -0.974 -0.957 1.00 0.15 H new ATOM 0 HD22 LEU A 15 10.161 0.236 -1.461 1.00 0.15 H new ATOM 0 HD23 LEU A 15 11.894 0.639 -1.492 1.00 0.15 H new ATOM 261 N GLY A 16 12.560 4.395 -0.968 1.00 70.42 N ATOM 262 CA GLY A 16 13.390 4.717 -2.115 1.00 33.55 C ATOM 263 C GLY A 16 14.273 5.924 -1.870 1.00 71.02 C ATOM 264 O GLY A 16 14.798 6.518 -2.811 1.00 70.14 O ATOM 0 H GLY A 16 11.854 5.095 -0.740 1.00 70.42 H new ATOM 0 HA2 GLY A 16 14.014 3.858 -2.361 1.00 33.55 H new ATOM 0 HA3 GLY A 16 12.753 4.906 -2.979 1.00 33.55 H new ATOM 268 N ALA A 17 14.436 6.289 -0.603 1.00 11.12 N ATOM 269 CA ALA A 17 15.262 7.433 -0.238 1.00 13.44 C ATOM 270 C ALA A 17 16.412 7.013 0.671 1.00 32.21 C ATOM 271 O ALA A 17 17.490 7.606 0.638 1.00 33.45 O ATOM 272 CB ALA A 17 14.415 8.501 0.439 1.00 32.14 C ATOM 0 H ALA A 17 14.007 5.809 0.188 1.00 11.12 H new ATOM 0 HA ALA A 17 15.688 7.847 -1.151 1.00 13.44 H new ATOM 0 HB1 ALA A 17 15.045 9.350 0.706 1.00 32.14 H new ATOM 0 HB2 ALA A 17 13.632 8.831 -0.244 1.00 32.14 H new ATOM 0 HB3 ALA A 17 13.961 8.088 1.340 1.00 32.14 H new ATOM 278 N ALA A 18 16.174 5.987 1.482 1.00 64.33 N ATOM 279 CA ALA A 18 17.191 5.486 2.398 1.00 2.44 C ATOM 280 C ALA A 18 17.644 4.085 2.004 1.00 63.22 C ATOM 281 O ALA A 18 18.175 3.338 2.827 1.00 30.11 O ATOM 282 CB ALA A 18 16.663 5.490 3.825 1.00 2.34 C ATOM 0 H ALA A 18 15.286 5.487 1.523 1.00 64.33 H new ATOM 0 HA ALA A 18 18.055 6.148 2.339 1.00 2.44 H new ATOM 0 HB1 ALA A 18 17.433 5.113 4.499 1.00 2.34 H new ATOM 0 HB2 ALA A 18 16.396 6.507 4.111 1.00 2.34 H new ATOM 0 HB3 ALA A 18 15.781 4.852 3.889 1.00 2.34 H new ATOM 288 N LEU A 19 17.431 3.733 0.741 1.00 45.24 N ATOM 289 CA LEU A 19 17.818 2.420 0.237 1.00 73.24 C ATOM 290 C LEU A 19 18.512 2.538 -1.117 1.00 13.44 C ATOM 291 O LEU A 19 19.621 2.037 -1.302 1.00 2.40 O ATOM 292 CB LEU A 19 16.589 1.517 0.115 1.00 71.10 C ATOM 293 CG LEU A 19 16.675 0.166 0.827 1.00 44.34 C ATOM 294 CD1 LEU A 19 15.909 0.205 2.139 1.00 33.54 C ATOM 295 CD2 LEU A 19 16.146 -0.944 -0.070 1.00 4.21 C ATOM 0 H LEU A 19 16.992 4.338 0.047 1.00 45.24 H new ATOM 0 HA LEU A 19 18.518 1.978 0.946 1.00 73.24 H new ATOM 0 HB2 LEU A 19 15.726 2.057 0.506 1.00 71.10 H new ATOM 0 HB3 LEU A 19 16.400 1.336 -0.943 1.00 71.10 H new ATOM 0 HG LEU A 19 17.722 -0.041 1.048 1.00 44.34 H new ATOM 0 HD11 LEU A 19 15.981 -0.765 2.632 1.00 33.54 H new ATOM 0 HD12 LEU A 19 16.334 0.973 2.786 1.00 33.54 H new ATOM 0 HD13 LEU A 19 14.862 0.435 1.942 1.00 33.54 H new ATOM 0 HD21 LEU A 19 16.215 -1.898 0.453 1.00 4.21 H new ATOM 0 HD22 LEU A 19 15.105 -0.743 -0.322 1.00 4.21 H new ATOM 0 HD23 LEU A 19 16.739 -0.987 -0.984 1.00 4.21 H new ATOM 307 N ILE A 20 17.852 3.206 -2.057 1.00 61.45 N ATOM 308 CA ILE A 20 18.407 3.393 -3.392 1.00 64.31 C ATOM 309 C ILE A 20 19.829 3.941 -3.324 1.00 73.02 C ATOM 310 O ILE A 20 20.651 3.672 -4.198 1.00 44.15 O ATOM 311 CB ILE A 20 17.540 4.348 -4.234 1.00 24.42 C ATOM 312 CG1 ILE A 20 16.115 3.806 -4.353 1.00 35.42 C ATOM 313 CG2 ILE A 20 18.155 4.545 -5.612 1.00 34.04 C ATOM 314 CD1 ILE A 20 15.170 4.742 -5.073 1.00 43.43 C ATOM 0 H ILE A 20 16.933 3.626 -1.919 1.00 61.45 H new ATOM 0 HA ILE A 20 18.420 2.413 -3.869 1.00 64.31 H new ATOM 0 HB ILE A 20 17.500 5.316 -3.734 1.00 24.42 H new ATOM 0 HG12 ILE A 20 16.141 2.852 -4.880 1.00 35.42 H new ATOM 0 HG13 ILE A 20 15.726 3.608 -3.354 1.00 35.42 H new ATOM 0 HG21 ILE A 20 17.531 5.222 -6.195 1.00 34.04 H new ATOM 0 HG22 ILE A 20 19.153 4.970 -5.508 1.00 34.04 H new ATOM 0 HG23 ILE A 20 18.222 3.584 -6.121 1.00 34.04 H new ATOM 0 HD11 ILE A 20 14.178 4.292 -5.120 1.00 43.43 H new ATOM 0 HD12 ILE A 20 15.114 5.688 -4.534 1.00 43.43 H new ATOM 0 HD13 ILE A 20 15.535 4.921 -6.084 1.00 43.43 H new ATOM 326 N GLY A 21 20.111 4.711 -2.277 1.00 61.25 N ATOM 327 CA GLY A 21 21.434 5.284 -2.113 1.00 63.34 C ATOM 328 C GLY A 21 22.410 4.316 -1.474 1.00 31.22 C ATOM 329 O GLY A 21 23.612 4.374 -1.732 1.00 75.45 O ATOM 0 H GLY A 21 19.447 4.948 -1.540 1.00 61.25 H new ATOM 0 HA2 GLY A 21 21.817 5.591 -3.086 1.00 63.34 H new ATOM 0 HA3 GLY A 21 21.364 6.182 -1.500 1.00 63.34 H new ATOM 333 N ALA A 22 21.892 3.424 -0.635 1.00 4.42 N ATOM 334 CA ALA A 22 22.726 2.440 0.043 1.00 22.24 C ATOM 335 C ALA A 22 22.373 1.024 -0.399 1.00 21.34 C ATOM 336 O ALA A 22 22.371 0.094 0.409 1.00 62.12 O ATOM 337 CB ALA A 22 22.582 2.575 1.552 1.00 52.40 C ATOM 0 H ALA A 22 20.899 3.363 -0.409 1.00 4.42 H new ATOM 0 HA ALA A 22 23.764 2.630 -0.230 1.00 22.24 H new ATOM 0 HB1 ALA A 22 23.211 1.834 2.045 1.00 52.40 H new ATOM 0 HB2 ALA A 22 22.890 3.574 1.859 1.00 52.40 H new ATOM 0 HB3 ALA A 22 21.542 2.414 1.834 1.00 52.40 H new ATOM 343 N ILE A 23 22.074 0.867 -1.684 1.00 3.23 N ATOM 344 CA ILE A 23 21.720 -0.436 -2.232 1.00 20.11 C ATOM 345 C ILE A 23 22.176 -0.565 -3.681 1.00 73.04 C ATOM 346 O ILE A 23 22.966 -1.446 -4.018 1.00 44.21 O ATOM 347 CB ILE A 23 20.202 -0.684 -2.159 1.00 13.31 C ATOM 348 CG1 ILE A 23 19.749 -0.785 -0.701 1.00 21.41 C ATOM 349 CG2 ILE A 23 19.834 -1.947 -2.923 1.00 12.12 C ATOM 350 CD1 ILE A 23 20.310 -1.989 0.023 1.00 34.43 C ATOM 0 H ILE A 23 22.070 1.626 -2.365 1.00 3.23 H new ATOM 0 HA ILE A 23 22.231 -1.183 -1.625 1.00 20.11 H new ATOM 0 HB ILE A 23 19.688 0.159 -2.621 1.00 13.31 H new ATOM 0 HG12 ILE A 23 20.049 0.120 -0.172 1.00 21.41 H new ATOM 0 HG13 ILE A 23 18.660 -0.826 -0.669 1.00 21.41 H new ATOM 0 HG21 ILE A 23 18.758 -2.109 -2.862 1.00 12.12 H new ATOM 0 HG22 ILE A 23 20.126 -1.838 -3.968 1.00 12.12 H new ATOM 0 HG23 ILE A 23 20.354 -2.800 -2.488 1.00 12.12 H new ATOM 0 HD11 ILE A 23 19.948 -1.997 1.051 1.00 34.43 H new ATOM 0 HD12 ILE A 23 19.988 -2.900 -0.482 1.00 34.43 H new ATOM 0 HD13 ILE A 23 21.399 -1.939 0.023 1.00 34.43 H new ATOM 362 N ALA A 24 21.672 0.320 -4.535 1.00 44.52 N ATOM 363 CA ALA A 24 22.031 0.308 -5.948 1.00 54.40 C ATOM 364 C ALA A 24 21.608 1.604 -6.633 1.00 30.24 C ATOM 365 O ALA A 24 20.762 1.614 -7.527 1.00 43.13 O ATOM 366 CB ALA A 24 21.398 -0.889 -6.643 1.00 1.44 C ATOM 0 H ALA A 24 21.014 1.054 -4.273 1.00 44.52 H new ATOM 0 HA ALA A 24 23.115 0.226 -6.021 1.00 54.40 H new ATOM 0 HB1 ALA A 24 21.674 -0.886 -7.697 1.00 1.44 H new ATOM 0 HB2 ALA A 24 21.752 -1.809 -6.178 1.00 1.44 H new ATOM 0 HB3 ALA A 24 20.313 -0.831 -6.552 1.00 1.44 H new ATOM 372 N PRO A 25 22.208 2.724 -6.204 1.00 24.23 N ATOM 373 CA PRO A 25 21.910 4.046 -6.762 1.00 74.11 C ATOM 374 C PRO A 25 22.422 4.201 -8.190 1.00 54.30 C ATOM 375 O PRO A 25 23.573 4.577 -8.410 1.00 62.04 O ATOM 376 CB PRO A 25 22.647 5.003 -5.822 1.00 63.14 C ATOM 377 CG PRO A 25 23.755 4.190 -5.246 1.00 75.43 C ATOM 378 CD PRO A 25 23.226 2.786 -5.141 1.00 32.21 C ATOM 0 HA PRO A 25 20.837 4.230 -6.823 1.00 74.11 H new ATOM 0 HB2 PRO A 25 23.030 5.870 -6.360 1.00 63.14 H new ATOM 0 HB3 PRO A 25 21.985 5.380 -5.042 1.00 63.14 H new ATOM 0 HG2 PRO A 25 24.639 4.228 -5.883 1.00 75.43 H new ATOM 0 HG3 PRO A 25 24.051 4.570 -4.268 1.00 75.43 H new ATOM 0 HD2 PRO A 25 24.013 2.048 -5.295 1.00 32.21 H new ATOM 0 HD3 PRO A 25 22.794 2.592 -4.159 1.00 32.21 H new ATOM 386 N LYS A 26 21.559 3.910 -9.158 1.00 0.41 N ATOM 387 CA LYS A 26 21.923 4.019 -10.566 1.00 14.33 C ATOM 388 C LYS A 26 21.902 5.475 -11.022 1.00 74.41 C ATOM 389 O LYS A 26 21.083 5.863 -11.856 1.00 11.15 O ATOM 390 CB LYS A 26 20.967 3.190 -11.426 1.00 54.01 C ATOM 391 CG LYS A 26 20.975 1.709 -11.090 1.00 30.12 C ATOM 392 CD LYS A 26 19.650 1.051 -11.437 1.00 21.32 C ATOM 393 CE LYS A 26 18.565 1.421 -10.437 1.00 40.23 C ATOM 394 NZ LYS A 26 17.248 1.631 -11.101 1.00 4.34 N ATOM 0 H LYS A 26 20.602 3.597 -8.993 1.00 0.41 H new ATOM 0 HA LYS A 26 22.936 3.634 -10.685 1.00 14.33 H new ATOM 0 HB2 LYS A 26 19.955 3.576 -11.304 1.00 54.01 H new ATOM 0 HB3 LYS A 26 21.233 3.317 -12.475 1.00 54.01 H new ATOM 0 HG2 LYS A 26 21.781 1.216 -11.634 1.00 30.12 H new ATOM 0 HG3 LYS A 26 21.181 1.577 -10.028 1.00 30.12 H new ATOM 0 HD2 LYS A 26 19.343 1.355 -12.438 1.00 21.32 H new ATOM 0 HD3 LYS A 26 19.774 -0.032 -11.457 1.00 21.32 H new ATOM 0 HE2 LYS A 26 18.474 0.632 -9.691 1.00 40.23 H new ATOM 0 HE3 LYS A 26 18.854 2.329 -9.907 1.00 40.23 H new ATOM 0 HZ1 LYS A 26 16.535 1.881 -10.387 1.00 4.34 H new ATOM 0 HZ2 LYS A 26 17.328 2.401 -11.795 1.00 4.34 H new ATOM 0 HZ3 LYS A 26 16.960 0.757 -11.586 1.00 4.34 H new ATOM 408 N LYS A 27 22.808 6.276 -10.472 1.00 32.51 N ATOM 409 CA LYS A 27 22.896 7.688 -10.824 1.00 31.31 C ATOM 410 C LYS A 27 23.820 7.894 -12.020 1.00 31.31 C ATOM 411 O LYS A 27 23.478 8.603 -12.966 1.00 53.51 O ATOM 412 CB LYS A 27 23.400 8.502 -9.630 1.00 64.41 C ATOM 413 CG LYS A 27 24.841 8.202 -9.255 1.00 22.43 C ATOM 414 CD LYS A 27 24.941 7.599 -7.864 1.00 21.54 C ATOM 415 CE LYS A 27 26.353 7.120 -7.564 1.00 22.51 C ATOM 416 NZ LYS A 27 26.534 6.792 -6.122 1.00 75.04 N ATOM 0 H LYS A 27 23.492 5.971 -9.780 1.00 32.51 H new ATOM 0 HA LYS A 27 21.898 8.032 -11.095 1.00 31.31 H new ATOM 0 HB2 LYS A 27 23.306 9.564 -9.859 1.00 64.41 H new ATOM 0 HB3 LYS A 27 22.761 8.304 -8.770 1.00 64.41 H new ATOM 0 HG2 LYS A 27 25.272 7.514 -9.983 1.00 22.43 H new ATOM 0 HG3 LYS A 27 25.428 9.120 -9.298 1.00 22.43 H new ATOM 0 HD2 LYS A 27 24.642 8.340 -7.123 1.00 21.54 H new ATOM 0 HD3 LYS A 27 24.246 6.764 -7.778 1.00 21.54 H new ATOM 0 HE2 LYS A 27 26.573 6.239 -8.167 1.00 22.51 H new ATOM 0 HE3 LYS A 27 27.067 7.891 -7.853 1.00 22.51 H new ATOM 0 HZ1 LYS A 27 27.509 6.470 -5.959 1.00 75.04 H new ATOM 0 HZ2 LYS A 27 26.349 7.639 -5.547 1.00 75.04 H new ATOM 0 HZ3 LYS A 27 25.870 6.038 -5.851 1.00 75.04 H new TER 430 LYS A 27