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 62:sc= 0.213 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 -8.550 4.714 0.222 1.00 1.44 N ATOM 2 CA LYS A 1 -7.920 3.400 0.257 1.00 63.03 C ATOM 3 C LYS A 1 -7.147 3.133 -1.031 1.00 4.50 C ATOM 4 O LYS A 1 -7.320 2.094 -1.668 1.00 13.30 O ATOM 5 CB LYS A 1 -8.975 2.311 0.465 1.00 4.13 C ATOM 6 CG LYS A 1 -8.393 0.976 0.896 1.00 74.40 C ATOM 7 CD LYS A 1 -9.478 0.022 1.368 1.00 62.41 C ATOM 8 CE LYS A 1 -9.200 -0.486 2.775 1.00 54.52 C ATOM 9 NZ LYS A 1 -10.338 -1.282 3.312 1.00 55.31 N ATOM 0 H1 LYS A 1 -9.070 4.873 1.108 1.00 1.44 H new ATOM 0 H2 LYS A 1 -7.820 5.446 0.112 1.00 1.44 H new ATOM 0 H3 LYS A 1 -9.210 4.761 -0.580 1.00 1.44 H new ATOM 0 HA LYS A 1 -7.219 3.383 1.092 1.00 63.03 H new ATOM 0 HB2 LYS A 1 -9.689 2.647 1.217 1.00 4.13 H new ATOM 0 HB3 LYS A 1 -9.531 2.173 -0.462 1.00 4.13 H new ATOM 0 HG2 LYS A 1 -7.851 0.528 0.063 1.00 74.40 H new ATOM 0 HG3 LYS A 1 -7.672 1.134 1.698 1.00 74.40 H new ATOM 0 HD2 LYS A 1 -10.443 0.528 1.347 1.00 62.41 H new ATOM 0 HD3 LYS A 1 -9.545 -0.822 0.682 1.00 62.41 H new ATOM 0 HE2 LYS A 1 -8.299 -1.099 2.768 1.00 54.52 H new ATOM 0 HE3 LYS A 1 -9.005 0.360 3.435 1.00 54.52 H new ATOM 0 HZ1 LYS A 1 -10.110 -1.610 4.272 1.00 55.31 H new ATOM 0 HZ2 LYS A 1 -11.192 -0.690 3.342 1.00 55.31 H new ATOM 0 HZ3 LYS A 1 -10.508 -2.103 2.697 1.00 55.31 H new ATOM 23 N LYS A 2 -6.291 4.078 -1.408 1.00 74.34 N ATOM 24 CA LYS A 2 -5.489 3.944 -2.618 1.00 41.55 C ATOM 25 C LYS A 2 -4.142 4.643 -2.458 1.00 14.00 C ATOM 26 O LYS A 2 -3.912 5.350 -1.476 1.00 45.33 O ATOM 27 CB LYS A 2 -6.238 4.528 -3.819 1.00 31.42 C ATOM 28 CG LYS A 2 -6.920 3.478 -4.679 1.00 24.40 C ATOM 29 CD LYS A 2 -7.905 4.106 -5.650 1.00 41.01 C ATOM 30 CE LYS A 2 -7.197 4.688 -6.864 1.00 70.42 C ATOM 31 NZ LYS A 2 -7.170 3.728 -8.003 1.00 3.13 N ATOM 0 H LYS A 2 -6.135 4.944 -0.893 1.00 74.34 H new ATOM 0 HA LYS A 2 -5.311 2.882 -2.790 1.00 41.55 H new ATOM 0 HB2 LYS A 2 -6.987 5.235 -3.461 1.00 31.42 H new ATOM 0 HB3 LYS A 2 -5.537 5.091 -4.435 1.00 31.42 H new ATOM 0 HG2 LYS A 2 -6.168 2.917 -5.234 1.00 24.40 H new ATOM 0 HG3 LYS A 2 -7.442 2.766 -4.040 1.00 24.40 H new ATOM 0 HD2 LYS A 2 -8.627 3.356 -5.973 1.00 41.01 H new ATOM 0 HD3 LYS A 2 -8.466 4.891 -5.144 1.00 41.01 H new ATOM 0 HE2 LYS A 2 -7.700 5.604 -7.173 1.00 70.42 H new ATOM 0 HE3 LYS A 2 -6.177 4.960 -6.594 1.00 70.42 H new ATOM 0 HZ1 LYS A 2 -6.679 4.162 -8.811 1.00 3.13 H new ATOM 0 HZ2 LYS A 2 -6.668 2.863 -7.716 1.00 3.13 H new ATOM 0 HZ3 LYS A 2 -8.144 3.488 -8.278 1.00 3.13 H new ATOM 45 N LEU A 3 -3.257 4.442 -3.428 1.00 75.30 N ATOM 46 CA LEU A 3 -1.934 5.054 -3.395 1.00 63.11 C ATOM 47 C LEU A 3 -1.792 6.105 -4.491 1.00 55.12 C ATOM 48 O LEU A 3 -2.365 5.970 -5.573 1.00 21.35 O ATOM 49 CB LEU A 3 -0.852 3.985 -3.556 1.00 24.43 C ATOM 50 CG LEU A 3 -0.889 2.835 -2.548 1.00 74.13 C ATOM 51 CD1 LEU A 3 -1.821 1.734 -3.030 1.00 32.31 C ATOM 52 CD2 LEU A 3 0.510 2.286 -2.312 1.00 43.43 C ATOM 0 H LEU A 3 -3.432 3.860 -4.247 1.00 75.30 H new ATOM 0 HA LEU A 3 -1.812 5.544 -2.429 1.00 63.11 H new ATOM 0 HB2 LEU A 3 -0.931 3.565 -4.559 1.00 24.43 H new ATOM 0 HB3 LEU A 3 0.122 4.469 -3.489 1.00 24.43 H new ATOM 0 HG LEU A 3 -1.271 3.219 -1.602 1.00 74.13 H new ATOM 0 HD11 LEU A 3 -1.835 0.924 -2.301 1.00 32.31 H new ATOM 0 HD12 LEU A 3 -2.828 2.135 -3.147 1.00 32.31 H new ATOM 0 HD13 LEU A 3 -1.469 1.353 -3.989 1.00 32.31 H new ATOM 0 HD21 LEU A 3 0.464 1.469 -1.592 1.00 43.43 H new ATOM 0 HD22 LEU A 3 0.920 1.918 -3.253 1.00 43.43 H new ATOM 0 HD23 LEU A 3 1.150 3.077 -1.922 1.00 43.43 H new ATOM 64 N SER A 4 -1.025 7.152 -4.205 1.00 23.30 N ATOM 65 CA SER A 4 -0.809 8.227 -5.166 1.00 12.22 C ATOM 66 C SER A 4 0.120 9.292 -4.590 1.00 61.43 C ATOM 67 O SER A 4 1.289 9.380 -4.968 1.00 12.41 O ATOM 68 CB SER A 4 -2.144 8.860 -5.563 1.00 12.23 C ATOM 69 OG SER A 4 -2.485 8.537 -6.900 1.00 24.43 O ATOM 0 H SER A 4 -0.543 7.279 -3.315 1.00 23.30 H new ATOM 0 HA SER A 4 -0.339 7.800 -6.052 1.00 12.22 H new ATOM 0 HB2 SER A 4 -2.929 8.513 -4.891 1.00 12.23 H new ATOM 0 HB3 SER A 4 -2.084 9.943 -5.451 1.00 12.23 H new ATOM 0 HG SER A 4 -2.593 7.567 -6.985 1.00 24.43 H new ATOM 75 N ILE A 5 -0.408 10.097 -3.675 1.00 32.21 N ATOM 76 CA ILE A 5 0.373 11.154 -3.046 1.00 43.52 C ATOM 77 C ILE A 5 0.387 11.000 -1.529 1.00 51.32 C ATOM 78 O ILE A 5 1.070 11.745 -0.825 1.00 71.52 O ATOM 79 CB ILE A 5 -0.175 12.548 -3.404 1.00 51.43 C ATOM 80 CG1 ILE A 5 -1.669 12.630 -3.086 1.00 75.31 C ATOM 81 CG2 ILE A 5 0.077 12.855 -4.873 1.00 53.30 C ATOM 82 CD1 ILE A 5 -2.159 14.040 -2.841 1.00 72.31 C ATOM 0 H ILE A 5 -1.374 10.037 -3.353 1.00 32.21 H new ATOM 0 HA ILE A 5 1.390 11.063 -3.427 1.00 43.52 H new ATOM 0 HB ILE A 5 0.347 13.293 -2.803 1.00 51.43 H new ATOM 0 HG12 ILE A 5 -2.232 12.197 -3.913 1.00 75.31 H new ATOM 0 HG13 ILE A 5 -1.878 12.023 -2.205 1.00 75.31 H new ATOM 0 HG21 ILE A 5 -0.316 13.844 -5.111 1.00 53.30 H new ATOM 0 HG22 ILE A 5 1.149 12.833 -5.071 1.00 53.30 H new ATOM 0 HG23 ILE A 5 -0.421 12.108 -5.491 1.00 53.30 H new ATOM 0 HD11 ILE A 5 -3.227 14.021 -2.622 1.00 72.31 H new ATOM 0 HD12 ILE A 5 -1.622 14.470 -1.995 1.00 72.31 H new ATOM 0 HD13 ILE A 5 -1.982 14.646 -3.729 1.00 72.31 H new ATOM 94 N TYR A 6 -0.370 10.029 -1.032 1.00 72.42 N ATOM 95 CA TYR A 6 -0.446 9.776 0.402 1.00 51.51 C ATOM 96 C TYR A 6 0.254 8.470 0.763 1.00 31.11 C ATOM 97 O TYR A 6 0.551 8.215 1.930 1.00 60.34 O ATOM 98 CB TYR A 6 -1.906 9.728 0.856 1.00 1.30 C ATOM 99 CG TYR A 6 -2.073 9.415 2.326 1.00 41.12 C ATOM 100 CD1 TYR A 6 -1.314 10.071 3.287 1.00 52.51 C ATOM 101 CD2 TYR A 6 -2.990 8.463 2.753 1.00 14.23 C ATOM 102 CE1 TYR A 6 -1.463 9.788 4.631 1.00 61.23 C ATOM 103 CE2 TYR A 6 -3.147 8.174 4.095 1.00 0.11 C ATOM 104 CZ TYR A 6 -2.381 8.839 5.030 1.00 63.42 C ATOM 105 OH TYR A 6 -2.533 8.554 6.368 1.00 41.25 O ATOM 0 H TYR A 6 -0.940 9.404 -1.601 1.00 72.42 H new ATOM 0 HA TYR A 6 0.061 10.592 0.916 1.00 51.51 H new ATOM 0 HB2 TYR A 6 -2.376 10.688 0.642 1.00 1.30 H new ATOM 0 HB3 TYR A 6 -2.435 8.976 0.271 1.00 1.30 H new ATOM 0 HD1 TYR A 6 -0.595 10.815 2.978 1.00 52.51 H new ATOM 0 HD2 TYR A 6 -3.590 7.940 2.024 1.00 14.23 H new ATOM 0 HE1 TYR A 6 -0.864 10.307 5.365 1.00 61.23 H new ATOM 0 HE2 TYR A 6 -3.865 7.432 4.410 1.00 0.11 H new ATOM 0 HH TYR A 6 -3.220 7.864 6.480 1.00 41.25 H new ATOM 115 N GLU A 7 0.514 7.647 -0.248 1.00 23.43 N ATOM 116 CA GLU A 7 1.179 6.366 -0.037 1.00 43.01 C ATOM 117 C GLU A 7 2.441 6.262 -0.889 1.00 23.24 C ATOM 118 O GLU A 7 3.445 5.690 -0.463 1.00 33.53 O ATOM 119 CB GLU A 7 0.230 5.213 -0.369 1.00 62.32 C ATOM 120 CG GLU A 7 -1.133 5.337 0.290 1.00 52.42 C ATOM 121 CD GLU A 7 -1.639 4.017 0.839 1.00 42.52 C ATOM 122 OE1 GLU A 7 -0.866 3.334 1.543 1.00 74.43 O ATOM 123 OE2 GLU A 7 -2.806 3.668 0.565 1.00 41.23 O ATOM 0 H GLU A 7 0.275 7.844 -1.220 1.00 23.43 H new ATOM 0 HA GLU A 7 1.464 6.302 1.013 1.00 43.01 H new ATOM 0 HB2 GLU A 7 0.098 5.162 -1.450 1.00 62.32 H new ATOM 0 HB3 GLU A 7 0.690 4.275 -0.059 1.00 62.32 H new ATOM 0 HG2 GLU A 7 -1.076 6.065 1.100 1.00 52.42 H new ATOM 0 HG3 GLU A 7 -1.849 5.723 -0.435 1.00 52.42 H new ATOM 130 N ARG A 8 2.382 6.819 -2.094 1.00 24.51 N ATOM 131 CA ARG A 8 3.519 6.787 -3.006 1.00 41.04 C ATOM 132 C ARG A 8 4.556 7.838 -2.620 1.00 20.54 C ATOM 133 O ARG A 8 5.621 7.928 -3.230 1.00 23.31 O ATOM 134 CB ARG A 8 3.052 7.021 -4.444 1.00 65.24 C ATOM 135 CG ARG A 8 3.471 5.922 -5.407 1.00 24.40 C ATOM 136 CD ARG A 8 2.267 5.175 -5.959 1.00 12.33 C ATOM 137 NE ARG A 8 2.601 3.808 -6.348 1.00 44.24 N ATOM 138 CZ ARG A 8 1.803 3.035 -7.075 1.00 74.15 C ATOM 139 NH1 ARG A 8 0.629 3.492 -7.490 1.00 42.30 N ATOM 140 NH2 ARG A 8 2.177 1.801 -7.390 1.00 4.52 N ATOM 0 H ARG A 8 1.560 7.298 -2.461 1.00 24.51 H new ATOM 0 HA ARG A 8 3.981 5.802 -2.936 1.00 41.04 H new ATOM 0 HB2 ARG A 8 1.965 7.107 -4.455 1.00 65.24 H new ATOM 0 HB3 ARG A 8 3.451 7.972 -4.796 1.00 65.24 H new ATOM 0 HG2 ARG A 8 4.040 6.355 -6.230 1.00 24.40 H new ATOM 0 HG3 ARG A 8 4.132 5.222 -4.896 1.00 24.40 H new ATOM 0 HD2 ARG A 8 1.477 5.155 -5.208 1.00 12.33 H new ATOM 0 HD3 ARG A 8 1.873 5.711 -6.822 1.00 12.33 H new ATOM 0 HE ARG A 8 3.497 3.426 -6.045 1.00 44.24 H new ATOM 0 HH11 ARG A 8 0.337 4.440 -7.251 1.00 42.30 H new ATOM 0 HH12 ARG A 8 0.018 2.896 -8.048 1.00 42.30 H new ATOM 0 HH21 ARG A 8 3.079 1.445 -7.073 1.00 4.52 H new ATOM 0 HH22 ARG A 8 1.562 1.209 -7.949 1.00 4.52 H new ATOM 154 N VAL A 9 4.236 8.631 -1.602 1.00 23.52 N ATOM 155 CA VAL A 9 5.140 9.674 -1.133 1.00 12.41 C ATOM 156 C VAL A 9 5.785 9.288 0.193 1.00 14.25 C ATOM 157 O VAL A 9 6.756 9.907 0.626 1.00 21.04 O ATOM 158 CB VAL A 9 4.405 11.017 -0.962 1.00 42.42 C ATOM 159 CG1 VAL A 9 5.374 12.104 -0.520 1.00 71.35 C ATOM 160 CG2 VAL A 9 3.705 11.409 -2.255 1.00 1.33 C ATOM 0 H VAL A 9 3.358 8.571 -1.087 1.00 23.52 H new ATOM 0 HA VAL A 9 5.915 9.785 -1.891 1.00 12.41 H new ATOM 0 HB VAL A 9 3.648 10.901 -0.186 1.00 42.42 H new ATOM 0 HG11 VAL A 9 4.837 13.045 -0.404 1.00 71.35 H new ATOM 0 HG12 VAL A 9 5.825 11.824 0.432 1.00 71.35 H new ATOM 0 HG13 VAL A 9 6.155 12.222 -1.271 1.00 71.35 H new ATOM 0 HG21 VAL A 9 3.191 12.360 -2.116 1.00 1.33 H new ATOM 0 HG22 VAL A 9 4.442 11.508 -3.052 1.00 1.33 H new ATOM 0 HG23 VAL A 9 2.980 10.640 -2.524 1.00 1.33 H new ATOM 170 N ALA A 10 5.237 8.260 0.834 1.00 2.41 N ATOM 171 CA ALA A 10 5.761 7.789 2.110 1.00 15.44 C ATOM 172 C ALA A 10 6.436 6.431 1.959 1.00 72.50 C ATOM 173 O ALA A 10 7.313 6.071 2.745 1.00 31.43 O ATOM 174 CB ALA A 10 4.645 7.715 3.143 1.00 64.32 C ATOM 0 H ALA A 10 4.431 7.738 0.490 1.00 2.41 H new ATOM 0 HA ALA A 10 6.512 8.501 2.452 1.00 15.44 H new ATOM 0 HB1 ALA A 10 5.050 7.362 4.091 1.00 64.32 H new ATOM 0 HB2 ALA A 10 4.210 8.705 3.280 1.00 64.32 H new ATOM 0 HB3 ALA A 10 3.875 7.025 2.798 1.00 64.32 H new ATOM 180 N LEU A 11 6.022 5.679 0.945 1.00 53.23 N ATOM 181 CA LEU A 11 6.587 4.358 0.690 1.00 15.45 C ATOM 182 C LEU A 11 7.786 4.450 -0.247 1.00 42.41 C ATOM 183 O LEU A 11 8.672 3.595 -0.225 1.00 12.53 O ATOM 184 CB LEU A 11 5.525 3.435 0.090 1.00 40.21 C ATOM 185 CG LEU A 11 4.507 2.854 1.072 1.00 3.21 C ATOM 186 CD1 LEU A 11 3.097 2.984 0.518 1.00 32.15 C ATOM 187 CD2 LEU A 11 4.831 1.399 1.377 1.00 71.23 C ATOM 0 H LEU A 11 5.297 5.961 0.286 1.00 53.23 H new ATOM 0 HA LEU A 11 6.924 3.944 1.640 1.00 15.45 H new ATOM 0 HB2 LEU A 11 4.984 3.988 -0.678 1.00 40.21 H new ATOM 0 HB3 LEU A 11 6.031 2.608 -0.409 1.00 40.21 H new ATOM 0 HG LEU A 11 4.563 3.420 2.002 1.00 3.21 H new ATOM 0 HD11 LEU A 11 2.386 2.565 1.230 1.00 32.15 H new ATOM 0 HD12 LEU A 11 2.867 4.036 0.352 1.00 32.15 H new ATOM 0 HD13 LEU A 11 3.026 2.444 -0.426 1.00 32.15 H new ATOM 0 HD21 LEU A 11 4.096 1.002 2.077 1.00 71.23 H new ATOM 0 HD22 LEU A 11 4.804 0.819 0.455 1.00 71.23 H new ATOM 0 HD23 LEU A 11 5.826 1.332 1.818 1.00 71.23 H new ATOM 199 N PHE A 12 7.809 5.494 -1.069 1.00 45.31 N ATOM 200 CA PHE A 12 8.901 5.699 -2.014 1.00 2.21 C ATOM 201 C PHE A 12 9.898 6.723 -1.479 1.00 65.20 C ATOM 202 O PHE A 12 11.071 6.716 -1.851 1.00 2.14 O ATOM 203 CB PHE A 12 8.354 6.162 -3.366 1.00 31.12 C ATOM 204 CG PHE A 12 8.536 5.153 -4.463 1.00 64.04 C ATOM 205 CD1 PHE A 12 9.805 4.752 -4.850 1.00 1.10 C ATOM 206 CD2 PHE A 12 7.439 4.606 -5.109 1.00 62.00 C ATOM 207 CE1 PHE A 12 9.977 3.824 -5.859 1.00 74.45 C ATOM 208 CE2 PHE A 12 7.605 3.677 -6.119 1.00 34.12 C ATOM 209 CZ PHE A 12 8.875 3.286 -6.495 1.00 52.23 C ATOM 0 H PHE A 12 7.084 6.211 -1.100 1.00 45.31 H new ATOM 0 HA PHE A 12 9.418 4.748 -2.145 1.00 2.21 H new ATOM 0 HB2 PHE A 12 7.292 6.386 -3.262 1.00 31.12 H new ATOM 0 HB3 PHE A 12 8.849 7.090 -3.651 1.00 31.12 H new ATOM 0 HD1 PHE A 12 10.670 5.170 -4.357 1.00 1.10 H new ATOM 0 HD2 PHE A 12 6.443 4.909 -4.820 1.00 62.00 H new ATOM 0 HE1 PHE A 12 10.972 3.520 -6.150 1.00 74.45 H new ATOM 0 HE2 PHE A 12 6.742 3.257 -6.614 1.00 34.12 H new ATOM 0 HZ PHE A 12 9.006 2.561 -7.285 1.00 52.23 H new ATOM 219 N GLY A 13 9.422 7.603 -0.603 1.00 62.15 N ATOM 220 CA GLY A 13 10.284 8.621 -0.032 1.00 12.22 C ATOM 221 C GLY A 13 10.972 8.154 1.235 1.00 64.50 C ATOM 222 O GLY A 13 11.965 8.742 1.664 1.00 21.31 O ATOM 0 H GLY A 13 8.455 7.629 -0.279 1.00 62.15 H new ATOM 0 HA2 GLY A 13 11.037 8.908 -0.766 1.00 12.22 H new ATOM 0 HA3 GLY A 13 9.694 9.512 0.185 1.00 12.22 H new ATOM 226 N VAL A 14 10.444 7.093 1.837 1.00 60.30 N ATOM 227 CA VAL A 14 11.014 6.546 3.063 1.00 51.52 C ATOM 228 C VAL A 14 11.662 5.190 2.811 1.00 62.13 C ATOM 229 O VAL A 14 12.604 4.801 3.503 1.00 40.21 O ATOM 230 CB VAL A 14 9.944 6.396 4.161 1.00 60.24 C ATOM 231 CG1 VAL A 14 10.586 6.003 5.482 1.00 5.53 C ATOM 232 CG2 VAL A 14 9.147 7.683 4.307 1.00 33.12 C ATOM 0 H VAL A 14 9.622 6.595 1.496 1.00 60.30 H new ATOM 0 HA VAL A 14 11.774 7.251 3.401 1.00 51.52 H new ATOM 0 HB VAL A 14 9.257 5.602 3.869 1.00 60.24 H new ATOM 0 HG11 VAL A 14 9.815 5.902 6.245 1.00 5.53 H new ATOM 0 HG12 VAL A 14 11.107 5.053 5.365 1.00 5.53 H new ATOM 0 HG13 VAL A 14 11.297 6.772 5.784 1.00 5.53 H new ATOM 0 HG21 VAL A 14 8.396 7.559 5.087 1.00 33.12 H new ATOM 0 HG22 VAL A 14 9.819 8.498 4.576 1.00 33.12 H new ATOM 0 HG23 VAL A 14 8.655 7.915 3.363 1.00 33.12 H new ATOM 242 N LEU A 15 11.153 4.473 1.815 1.00 13.01 N ATOM 243 CA LEU A 15 11.682 3.158 1.470 1.00 44.32 C ATOM 244 C LEU A 15 12.406 3.198 0.128 1.00 41.13 C ATOM 245 O LEU A 15 13.285 2.380 -0.140 1.00 3.25 O ATOM 246 CB LEU A 15 10.553 2.128 1.423 1.00 71.13 C ATOM 247 CG LEU A 15 10.828 0.798 2.126 1.00 72.05 C ATOM 248 CD1 LEU A 15 12.127 0.187 1.623 1.00 54.12 C ATOM 249 CD2 LEU A 15 10.876 0.992 3.634 1.00 2.01 C ATOM 0 H LEU A 15 10.374 4.780 1.232 1.00 13.01 H new ATOM 0 HA LEU A 15 12.397 2.868 2.240 1.00 44.32 H new ATOM 0 HB2 LEU A 15 9.663 2.574 1.867 1.00 71.13 H new ATOM 0 HB3 LEU A 15 10.319 1.922 0.378 1.00 71.13 H new ATOM 0 HG LEU A 15 10.014 0.111 1.894 1.00 72.05 H new ATOM 0 HD11 LEU A 15 12.306 -0.759 2.134 1.00 54.12 H new ATOM 0 HD12 LEU A 15 12.055 0.011 0.550 1.00 54.12 H new ATOM 0 HD13 LEU A 15 12.952 0.870 1.824 1.00 54.12 H new ATOM 0 HD21 LEU A 15 11.073 0.035 4.118 1.00 2.01 H new ATOM 0 HD22 LEU A 15 11.670 1.696 3.885 1.00 2.01 H new ATOM 0 HD23 LEU A 15 9.920 1.384 3.981 1.00 2.01 H new ATOM 261 N GLY A 16 12.031 4.157 -0.713 1.00 51.42 N ATOM 262 CA GLY A 16 12.656 4.288 -2.017 1.00 34.55 C ATOM 263 C GLY A 16 13.735 5.351 -2.038 1.00 41.55 C ATOM 264 O GLY A 16 14.558 5.391 -2.952 1.00 44.12 O ATOM 0 H GLY A 16 11.305 4.846 -0.515 1.00 51.42 H new ATOM 0 HA2 GLY A 16 13.088 3.330 -2.307 1.00 34.55 H new ATOM 0 HA3 GLY A 16 11.895 4.532 -2.758 1.00 34.55 H new ATOM 268 N ALA A 17 13.731 6.217 -1.030 1.00 52.43 N ATOM 269 CA ALA A 17 14.717 7.287 -0.937 1.00 61.44 C ATOM 270 C ALA A 17 15.843 6.913 0.021 1.00 62.14 C ATOM 271 O ALA A 17 16.984 7.343 -0.150 1.00 33.44 O ATOM 272 CB ALA A 17 14.052 8.581 -0.494 1.00 0.11 C ATOM 0 H ALA A 17 13.056 6.199 -0.266 1.00 52.43 H new ATOM 0 HA ALA A 17 15.151 7.435 -1.926 1.00 61.44 H new ATOM 0 HB1 ALA A 17 14.800 9.371 -0.429 1.00 0.11 H new ATOM 0 HB2 ALA A 17 13.288 8.864 -1.218 1.00 0.11 H new ATOM 0 HB3 ALA A 17 13.591 8.437 0.483 1.00 0.11 H new ATOM 278 N ALA A 18 15.515 6.111 1.028 1.00 31.12 N ATOM 279 CA ALA A 18 16.499 5.679 2.012 1.00 23.34 C ATOM 280 C ALA A 18 16.927 4.236 1.764 1.00 13.05 C ATOM 281 O ALA A 18 17.239 3.500 2.702 1.00 44.52 O ATOM 282 CB ALA A 18 15.941 5.831 3.420 1.00 51.45 C ATOM 0 H ALA A 18 14.575 5.747 1.184 1.00 31.12 H new ATOM 0 HA ALA A 18 17.379 6.314 1.911 1.00 23.34 H new ATOM 0 HB1 ALA A 18 16.687 5.504 4.144 1.00 51.45 H new ATOM 0 HB2 ALA A 18 15.692 6.876 3.602 1.00 51.45 H new ATOM 0 HB3 ALA A 18 15.044 5.221 3.524 1.00 51.45 H new ATOM 288 N LEU A 19 16.937 3.837 0.498 1.00 64.34 N ATOM 289 CA LEU A 19 17.326 2.480 0.126 1.00 1.52 C ATOM 290 C LEU A 19 18.212 2.489 -1.116 1.00 32.34 C ATOM 291 O LEU A 19 19.301 1.914 -1.117 1.00 0.42 O ATOM 292 CB LEU A 19 16.084 1.624 -0.125 1.00 21.41 C ATOM 293 CG LEU A 19 16.336 0.140 -0.396 1.00 32.13 C ATOM 294 CD1 LEU A 19 16.295 -0.654 0.901 1.00 42.21 C ATOM 295 CD2 LEU A 19 15.316 -0.402 -1.387 1.00 2.20 C ATOM 0 H LEU A 19 16.680 4.433 -0.289 1.00 64.34 H new ATOM 0 HA LEU A 19 17.894 2.051 0.951 1.00 1.52 H new ATOM 0 HB2 LEU A 19 15.428 1.708 0.741 1.00 21.41 H new ATOM 0 HB3 LEU A 19 15.545 2.042 -0.975 1.00 21.41 H new ATOM 0 HG LEU A 19 17.329 0.034 -0.832 1.00 32.13 H new ATOM 0 HD11 LEU A 19 16.476 -1.708 0.689 1.00 42.21 H new ATOM 0 HD12 LEU A 19 17.064 -0.283 1.579 1.00 42.21 H new ATOM 0 HD13 LEU A 19 15.316 -0.541 1.366 1.00 42.21 H new ATOM 0 HD21 LEU A 19 15.511 -1.459 -1.568 1.00 2.20 H new ATOM 0 HD22 LEU A 19 14.313 -0.283 -0.978 1.00 2.20 H new ATOM 0 HD23 LEU A 19 15.393 0.147 -2.326 1.00 2.20 H new ATOM 307 N ILE A 20 17.738 3.145 -2.170 1.00 30.44 N ATOM 308 CA ILE A 20 18.489 3.230 -3.416 1.00 55.21 C ATOM 309 C ILE A 20 19.886 3.793 -3.179 1.00 53.30 C ATOM 310 O ILE A 20 20.804 3.553 -3.961 1.00 42.24 O ATOM 311 CB ILE A 20 17.762 4.109 -4.451 1.00 60.15 C ATOM 312 CG1 ILE A 20 16.349 3.579 -4.701 1.00 34.43 C ATOM 313 CG2 ILE A 20 18.552 4.159 -5.751 1.00 34.10 C ATOM 314 CD1 ILE A 20 15.527 4.457 -5.618 1.00 34.12 C ATOM 0 H ILE A 20 16.838 3.625 -2.186 1.00 30.44 H new ATOM 0 HA ILE A 20 18.571 2.215 -3.806 1.00 55.21 H new ATOM 0 HB ILE A 20 17.685 5.122 -4.055 1.00 60.15 H new ATOM 0 HG12 ILE A 20 16.416 2.580 -5.132 1.00 34.43 H new ATOM 0 HG13 ILE A 20 15.832 3.481 -3.746 1.00 34.43 H new ATOM 0 HG21 ILE A 20 18.026 4.784 -6.473 1.00 34.10 H new ATOM 0 HG22 ILE A 20 19.540 4.578 -5.560 1.00 34.10 H new ATOM 0 HG23 ILE A 20 18.657 3.151 -6.152 1.00 34.10 H new ATOM 0 HD11 ILE A 20 14.537 4.019 -5.750 1.00 34.12 H new ATOM 0 HD12 ILE A 20 15.429 5.450 -5.180 1.00 34.12 H new ATOM 0 HD13 ILE A 20 16.021 4.535 -6.586 1.00 34.12 H new ATOM 326 N GLY A 21 20.039 4.543 -2.092 1.00 1.33 N ATOM 327 CA GLY A 21 21.328 5.128 -1.769 1.00 73.34 C ATOM 328 C GLY A 21 22.188 4.206 -0.928 1.00 1.22 C ATOM 329 O GLY A 21 23.180 4.637 -0.340 1.00 70.25 O ATOM 0 H GLY A 21 19.294 4.756 -1.429 1.00 1.33 H new ATOM 0 HA2 GLY A 21 21.855 5.370 -2.692 1.00 73.34 H new ATOM 0 HA3 GLY A 21 21.175 6.065 -1.234 1.00 73.34 H new ATOM 333 N ALA A 22 21.807 2.934 -0.868 1.00 11.43 N ATOM 334 CA ALA A 22 22.551 1.950 -0.092 1.00 32.20 C ATOM 335 C ALA A 22 22.317 0.540 -0.625 1.00 52.40 C ATOM 336 O ALA A 22 22.508 -0.443 0.090 1.00 25.43 O ATOM 337 CB ALA A 22 22.162 2.032 1.377 1.00 42.03 C ATOM 0 H ALA A 22 20.988 2.561 -1.348 1.00 11.43 H new ATOM 0 HA ALA A 22 23.613 2.176 -0.188 1.00 32.20 H new ATOM 0 HB1 ALA A 22 22.725 1.291 1.944 1.00 42.03 H new ATOM 0 HB2 ALA A 22 22.386 3.028 1.758 1.00 42.03 H new ATOM 0 HB3 ALA A 22 21.095 1.835 1.482 1.00 42.03 H new ATOM 343 N ILE A 23 21.901 0.450 -1.884 1.00 3.41 N ATOM 344 CA ILE A 23 21.642 -0.839 -2.512 1.00 32.22 C ATOM 345 C ILE A 23 22.081 -0.838 -3.972 1.00 24.11 C ATOM 346 O ILE A 23 22.625 -1.825 -4.468 1.00 13.51 O ATOM 347 CB ILE A 23 20.149 -1.212 -2.437 1.00 3.40 C ATOM 348 CG1 ILE A 23 19.298 -0.135 -3.114 1.00 62.53 C ATOM 349 CG2 ILE A 23 19.722 -1.399 -0.989 1.00 0.11 C ATOM 350 CD1 ILE A 23 18.917 -0.474 -4.538 1.00 75.42 C ATOM 0 H ILE A 23 21.736 1.255 -2.489 1.00 3.41 H new ATOM 0 HA ILE A 23 22.222 -1.580 -1.961 1.00 32.22 H new ATOM 0 HB ILE A 23 19.998 -2.154 -2.964 1.00 3.40 H new ATOM 0 HG12 ILE A 23 18.390 0.020 -2.530 1.00 62.53 H new ATOM 0 HG13 ILE A 23 19.846 0.807 -3.107 1.00 62.53 H new ATOM 0 HG21 ILE A 23 18.665 -1.662 -0.952 1.00 0.11 H new ATOM 0 HG22 ILE A 23 20.310 -2.197 -0.536 1.00 0.11 H new ATOM 0 HG23 ILE A 23 19.884 -0.472 -0.439 1.00 0.11 H new ATOM 0 HD11 ILE A 23 18.315 0.333 -4.955 1.00 75.42 H new ATOM 0 HD12 ILE A 23 19.820 -0.600 -5.136 1.00 75.42 H new ATOM 0 HD13 ILE A 23 18.342 -1.400 -4.550 1.00 75.42 H new ATOM 362 N ALA A 24 21.844 0.277 -4.655 1.00 11.12 N ATOM 363 CA ALA A 24 22.219 0.409 -6.057 1.00 72.42 C ATOM 364 C ALA A 24 21.810 1.770 -6.610 1.00 33.25 C ATOM 365 O ALA A 24 20.991 1.875 -7.523 1.00 42.42 O ATOM 366 CB ALA A 24 21.590 -0.707 -6.878 1.00 73.24 C ATOM 0 H ALA A 24 21.394 1.102 -4.260 1.00 11.12 H new ATOM 0 HA ALA A 24 23.304 0.330 -6.126 1.00 72.42 H new ATOM 0 HB1 ALA A 24 21.878 -0.596 -7.923 1.00 73.24 H new ATOM 0 HB2 ALA A 24 21.936 -1.671 -6.506 1.00 73.24 H new ATOM 0 HB3 ALA A 24 20.505 -0.654 -6.793 1.00 73.24 H new ATOM 372 N PRO A 25 22.391 2.838 -6.043 1.00 73.14 N ATOM 373 CA PRO A 25 22.101 4.212 -6.464 1.00 3.23 C ATOM 374 C PRO A 25 22.655 4.523 -7.850 1.00 41.10 C ATOM 375 O PRO A 25 23.768 5.032 -7.986 1.00 12.42 O ATOM 376 CB PRO A 25 22.805 5.063 -5.404 1.00 21.04 C ATOM 377 CG PRO A 25 23.899 4.194 -4.886 1.00 1.41 C ATOM 378 CD PRO A 25 23.375 2.786 -4.950 1.00 4.33 C ATOM 0 HA PRO A 25 21.030 4.398 -6.538 1.00 3.23 H new ATOM 0 HB2 PRO A 25 23.200 5.983 -5.834 1.00 21.04 H new ATOM 0 HB3 PRO A 25 22.118 5.352 -4.608 1.00 21.04 H new ATOM 0 HG2 PRO A 25 24.801 4.302 -5.488 1.00 1.41 H new ATOM 0 HG3 PRO A 25 24.163 4.466 -3.864 1.00 1.41 H new ATOM 0 HD2 PRO A 25 24.170 2.070 -5.159 1.00 4.33 H new ATOM 0 HD3 PRO A 25 22.915 2.485 -4.009 1.00 4.33 H new ATOM 386 N LYS A 26 21.872 4.214 -8.878 1.00 12.11 N ATOM 387 CA LYS A 26 22.282 4.462 -10.255 1.00 23.11 C ATOM 388 C LYS A 26 22.116 5.935 -10.615 1.00 65.34 C ATOM 389 O LYS A 26 21.377 6.280 -11.537 1.00 61.45 O ATOM 390 CB LYS A 26 21.465 3.596 -11.216 1.00 64.51 C ATOM 391 CG LYS A 26 19.964 3.768 -11.063 1.00 70.45 C ATOM 392 CD LYS A 26 19.317 2.523 -10.480 1.00 15.13 C ATOM 393 CE LYS A 26 18.051 2.863 -9.707 1.00 5.22 C ATOM 394 NZ LYS A 26 17.288 1.642 -9.328 1.00 12.22 N ATOM 0 H LYS A 26 20.949 3.791 -8.783 1.00 12.11 H new ATOM 0 HA LYS A 26 23.336 4.200 -10.347 1.00 23.11 H new ATOM 0 HB2 LYS A 26 21.748 3.839 -12.240 1.00 64.51 H new ATOM 0 HB3 LYS A 26 21.721 2.549 -11.055 1.00 64.51 H new ATOM 0 HG2 LYS A 26 19.759 4.622 -10.418 1.00 70.45 H new ATOM 0 HG3 LYS A 26 19.521 3.989 -12.034 1.00 70.45 H new ATOM 0 HD2 LYS A 26 19.078 1.826 -11.283 1.00 15.13 H new ATOM 0 HD3 LYS A 26 20.023 2.019 -9.820 1.00 15.13 H new ATOM 0 HE2 LYS A 26 18.313 3.421 -8.808 1.00 5.22 H new ATOM 0 HE3 LYS A 26 17.419 3.513 -10.313 1.00 5.22 H new ATOM 0 HZ1 LYS A 26 16.433 1.916 -8.803 1.00 12.22 H new ATOM 0 HZ2 LYS A 26 17.016 1.122 -10.187 1.00 12.22 H new ATOM 0 HZ3 LYS A 26 17.882 1.034 -8.729 1.00 12.22 H new ATOM 408 N LYS A 27 22.810 6.800 -9.884 1.00 21.05 N ATOM 409 CA LYS A 27 22.743 8.236 -10.127 1.00 75.02 C ATOM 410 C LYS A 27 23.558 8.618 -11.358 1.00 61.13 C ATOM 411 O LYS A 27 24.243 7.780 -11.945 1.00 44.14 O ATOM 412 CB LYS A 27 23.251 9.006 -8.906 1.00 64.24 C ATOM 413 CG LYS A 27 24.714 8.745 -8.589 1.00 34.01 C ATOM 414 CD LYS A 27 24.877 8.044 -7.251 1.00 4.44 C ATOM 415 CE LYS A 27 26.325 7.650 -7.001 1.00 41.12 C ATOM 416 NZ LYS A 27 26.950 8.480 -5.934 1.00 60.12 N ATOM 0 H LYS A 27 23.426 6.531 -9.117 1.00 21.05 H new ATOM 0 HA LYS A 27 21.701 8.500 -10.307 1.00 75.02 H new ATOM 0 HB2 LYS A 27 23.109 10.073 -9.075 1.00 64.24 H new ATOM 0 HB3 LYS A 27 22.646 8.737 -8.040 1.00 64.24 H new ATOM 0 HG2 LYS A 27 25.155 8.134 -9.377 1.00 34.01 H new ATOM 0 HG3 LYS A 27 25.258 9.689 -8.575 1.00 34.01 H new ATOM 0 HD2 LYS A 27 24.534 8.700 -6.451 1.00 4.44 H new ATOM 0 HD3 LYS A 27 24.247 7.155 -7.226 1.00 4.44 H new ATOM 0 HE2 LYS A 27 26.371 6.599 -6.717 1.00 41.12 H new ATOM 0 HE3 LYS A 27 26.895 7.756 -7.924 1.00 41.12 H new ATOM 0 HZ1 LYS A 27 27.936 8.180 -5.794 1.00 60.12 H new ATOM 0 HZ2 LYS A 27 26.929 9.481 -6.216 1.00 60.12 H new ATOM 0 HZ3 LYS A 27 26.422 8.359 -5.046 1.00 60.12 H new TER 430 LYS A 27