USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 363 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 GLU N :NH3+ -140:sc= 0 (180deg=-1.58) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 LYS N :NH3+ 168:sc= 0 (180deg=-0.131) USER MOD Single : B 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 15.058 -2.370 4.987 1.00 11.00 N ATOM 2 CA GLU A 1 15.034 -0.961 4.635 1.00 43.05 C ATOM 3 C GLU A 1 14.568 -0.783 3.189 1.00 22.41 C ATOM 4 O GLU A 1 13.566 -0.118 2.933 1.00 62.52 O ATOM 5 CB GLU A 1 16.404 -0.317 4.854 1.00 23.22 C ATOM 6 CG GLU A 1 16.652 -0.045 6.339 1.00 23.15 C ATOM 7 CD GLU A 1 17.706 1.047 6.527 1.00 53.41 C ATOM 8 OE1 GLU A 1 18.729 0.978 5.813 1.00 3.30 O ATOM 9 OE2 GLU A 1 17.465 1.927 7.382 1.00 62.35 O ATOM 0 H1 GLU A 1 14.706 -2.491 5.958 1.00 11.00 H new ATOM 0 H2 GLU A 1 14.452 -2.902 4.330 1.00 11.00 H new ATOM 0 H3 GLU A 1 16.033 -2.727 4.925 1.00 11.00 H new ATOM 0 HA GLU A 1 14.324 -0.455 5.289 1.00 43.05 H new ATOM 0 HB2 GLU A 1 17.184 -0.972 4.466 1.00 23.22 H new ATOM 0 HB3 GLU A 1 16.464 0.617 4.295 1.00 23.22 H new ATOM 0 HG2 GLU A 1 15.721 0.257 6.818 1.00 23.15 H new ATOM 0 HG3 GLU A 1 16.980 -0.961 6.830 1.00 23.15 H new ATOM 16 N ILE A 2 15.319 -1.389 2.281 1.00 2.01 N ATOM 17 CA ILE A 2 14.996 -1.306 0.867 1.00 65.12 C ATOM 18 C ILE A 2 13.758 -2.158 0.579 1.00 14.31 C ATOM 19 O ILE A 2 12.788 -1.674 0.000 1.00 71.11 O ATOM 20 CB ILE A 2 16.211 -1.681 0.016 1.00 2.51 C ATOM 21 CG1 ILE A 2 17.385 -0.740 0.293 1.00 43.44 C ATOM 22 CG2 ILE A 2 15.850 -1.723 -1.470 1.00 62.45 C ATOM 23 CD1 ILE A 2 18.653 -1.528 0.630 1.00 45.01 C ATOM 0 H ILE A 2 16.150 -1.939 2.497 1.00 2.01 H new ATOM 0 HA ILE A 2 14.748 -0.280 0.594 1.00 65.12 H new ATOM 0 HB ILE A 2 16.528 -2.685 0.298 1.00 2.51 H new ATOM 0 HG12 ILE A 2 17.565 -0.111 -0.579 1.00 43.44 H new ATOM 0 HG13 ILE A 2 17.135 -0.075 1.120 1.00 43.44 H new ATOM 0 HG21 ILE A 2 16.732 -1.992 -2.051 1.00 62.45 H new ATOM 0 HG22 ILE A 2 15.068 -2.464 -1.634 1.00 62.45 H new ATOM 0 HG23 ILE A 2 15.493 -0.743 -1.785 1.00 62.45 H new ATOM 0 HD11 ILE A 2 19.472 -0.835 0.822 1.00 45.01 H new ATOM 0 HD12 ILE A 2 18.478 -2.138 1.516 1.00 45.01 H new ATOM 0 HD13 ILE A 2 18.914 -2.174 -0.209 1.00 45.01 H new ATOM 35 N ALA A 3 13.834 -3.413 0.997 1.00 53.33 N ATOM 36 CA ALA A 3 12.731 -4.338 0.793 1.00 1.53 C ATOM 37 C ALA A 3 11.610 -4.016 1.783 1.00 2.10 C ATOM 38 O ALA A 3 10.458 -4.383 1.562 1.00 62.42 O ATOM 39 CB ALA A 3 13.238 -5.774 0.934 1.00 24.45 C ATOM 0 H ALA A 3 14.642 -3.811 1.476 1.00 53.33 H new ATOM 0 HA ALA A 3 12.323 -4.233 -0.212 1.00 1.53 H new ATOM 0 HB1 ALA A 3 12.412 -6.468 0.781 1.00 24.45 H new ATOM 0 HB2 ALA A 3 14.012 -5.961 0.190 1.00 24.45 H new ATOM 0 HB3 ALA A 3 13.652 -5.917 1.932 1.00 24.45 H new ATOM 45 N ALA A 4 11.988 -3.332 2.854 1.00 3.43 N ATOM 46 CA ALA A 4 11.029 -2.956 3.879 1.00 24.02 C ATOM 47 C ALA A 4 10.029 -1.957 3.293 1.00 32.22 C ATOM 48 O ALA A 4 8.826 -2.212 3.283 1.00 63.21 O ATOM 49 CB ALA A 4 11.772 -2.394 5.092 1.00 14.12 C ATOM 0 H ALA A 4 12.945 -3.029 3.034 1.00 3.43 H new ATOM 0 HA ALA A 4 10.466 -3.826 4.216 1.00 24.02 H new ATOM 0 HB1 ALA A 4 11.053 -2.112 5.861 1.00 14.12 H new ATOM 0 HB2 ALA A 4 12.448 -3.152 5.488 1.00 14.12 H new ATOM 0 HB3 ALA A 4 12.346 -1.517 4.793 1.00 14.12 H new ATOM 55 N LEU A 5 10.564 -0.841 2.820 1.00 11.25 N ATOM 56 CA LEU A 5 9.734 0.198 2.235 1.00 12.02 C ATOM 57 C LEU A 5 8.998 -0.368 1.018 1.00 12.35 C ATOM 58 O LEU A 5 7.832 -0.052 0.790 1.00 11.23 O ATOM 59 CB LEU A 5 10.570 1.440 1.925 1.00 64.22 C ATOM 60 CG LEU A 5 11.792 1.221 1.031 1.00 25.33 C ATOM 61 CD1 LEU A 5 11.435 1.417 -0.444 1.00 70.12 C ATOM 62 CD2 LEU A 5 12.955 2.115 1.462 1.00 51.25 C ATOM 0 H LEU A 5 11.563 -0.634 2.830 1.00 11.25 H new ATOM 0 HA LEU A 5 8.974 0.523 2.945 1.00 12.02 H new ATOM 0 HB2 LEU A 5 9.925 2.178 1.449 1.00 64.22 H new ATOM 0 HB3 LEU A 5 10.907 1.871 2.868 1.00 64.22 H new ATOM 0 HG LEU A 5 12.120 0.188 1.149 1.00 25.33 H new ATOM 0 HD11 LEU A 5 12.321 1.256 -1.057 1.00 70.12 H new ATOM 0 HD12 LEU A 5 10.662 0.704 -0.729 1.00 70.12 H new ATOM 0 HD13 LEU A 5 11.067 2.432 -0.598 1.00 70.12 H new ATOM 0 HD21 LEU A 5 13.810 1.939 0.810 1.00 51.25 H new ATOM 0 HD22 LEU A 5 12.655 3.161 1.393 1.00 51.25 H new ATOM 0 HD23 LEU A 5 13.230 1.884 2.491 1.00 51.25 H new ATOM 74 N GLU A 6 9.712 -1.197 0.269 1.00 72.15 N ATOM 75 CA GLU A 6 9.142 -1.810 -0.918 1.00 62.43 C ATOM 76 C GLU A 6 7.825 -2.511 -0.575 1.00 53.41 C ATOM 77 O GLU A 6 6.896 -2.524 -1.379 1.00 25.54 O ATOM 78 CB GLU A 6 10.130 -2.785 -1.560 1.00 25.14 C ATOM 79 CG GLU A 6 9.790 -3.020 -3.034 1.00 62.33 C ATOM 80 CD GLU A 6 10.126 -4.453 -3.452 1.00 21.04 C ATOM 81 OE1 GLU A 6 11.315 -4.817 -3.326 1.00 4.41 O ATOM 82 OE2 GLU A 6 9.186 -5.152 -3.889 1.00 13.20 O ATOM 0 H GLU A 6 10.679 -1.458 0.462 1.00 72.15 H new ATOM 0 HA GLU A 6 8.934 -1.024 -1.644 1.00 62.43 H new ATOM 0 HB2 GLU A 6 11.143 -2.391 -1.475 1.00 25.14 H new ATOM 0 HB3 GLU A 6 10.111 -3.733 -1.023 1.00 25.14 H new ATOM 0 HG2 GLU A 6 8.730 -2.827 -3.202 1.00 62.33 H new ATOM 0 HG3 GLU A 6 10.344 -2.317 -3.655 1.00 62.33 H new ATOM 89 N LYS A 7 7.789 -3.077 0.623 1.00 51.21 N ATOM 90 CA LYS A 7 6.602 -3.777 1.084 1.00 13.33 C ATOM 91 C LYS A 7 5.530 -2.757 1.470 1.00 32.34 C ATOM 92 O LYS A 7 4.345 -2.971 1.216 1.00 42.24 O ATOM 93 CB LYS A 7 6.958 -4.751 2.209 1.00 72.00 C ATOM 94 CG LYS A 7 6.283 -6.107 1.996 1.00 20.41 C ATOM 95 CD LYS A 7 5.801 -6.695 3.323 1.00 74.42 C ATOM 96 CE LYS A 7 6.899 -7.530 3.984 1.00 51.32 C ATOM 97 NZ LYS A 7 6.425 -8.912 4.226 1.00 44.44 N ATOM 0 H LYS A 7 8.562 -3.065 1.288 1.00 51.21 H new ATOM 0 HA LYS A 7 6.186 -4.389 0.283 1.00 13.33 H new ATOM 0 HB2 LYS A 7 8.039 -4.882 2.252 1.00 72.00 H new ATOM 0 HB3 LYS A 7 6.649 -4.334 3.167 1.00 72.00 H new ATOM 0 HG2 LYS A 7 5.438 -5.994 1.316 1.00 20.41 H new ATOM 0 HG3 LYS A 7 6.983 -6.795 1.522 1.00 20.41 H new ATOM 0 HD2 LYS A 7 5.498 -5.890 3.993 1.00 74.42 H new ATOM 0 HD3 LYS A 7 4.921 -7.315 3.152 1.00 74.42 H new ATOM 0 HE2 LYS A 7 7.783 -7.549 3.347 1.00 51.32 H new ATOM 0 HE3 LYS A 7 7.196 -7.071 4.927 1.00 51.32 H new ATOM 0 HZ1 LYS A 7 7.183 -9.465 4.675 1.00 44.44 H new ATOM 0 HZ2 LYS A 7 5.595 -8.890 4.852 1.00 44.44 H new ATOM 0 HZ3 LYS A 7 6.164 -9.353 3.321 1.00 44.44 H new ATOM 111 N GLU A 8 5.984 -1.670 2.077 1.00 61.51 N ATOM 112 CA GLU A 8 5.078 -0.616 2.500 1.00 75.13 C ATOM 113 C GLU A 8 4.346 -0.028 1.292 1.00 42.30 C ATOM 114 O GLU A 8 3.117 0.021 1.268 1.00 10.32 O ATOM 115 CB GLU A 8 5.825 0.472 3.272 1.00 45.22 C ATOM 116 CG GLU A 8 6.172 0.003 4.686 1.00 14.14 C ATOM 117 CD GLU A 8 6.083 1.158 5.685 1.00 3.43 C ATOM 118 OE1 GLU A 8 6.868 2.116 5.515 1.00 42.51 O ATOM 119 OE2 GLU A 8 5.234 1.057 6.597 1.00 44.02 O ATOM 0 H GLU A 8 6.967 -1.497 2.286 1.00 61.51 H new ATOM 0 HA GLU A 8 4.338 -1.049 3.173 1.00 75.13 H new ATOM 0 HB2 GLU A 8 6.738 0.739 2.739 1.00 45.22 H new ATOM 0 HB3 GLU A 8 5.212 1.372 3.324 1.00 45.22 H new ATOM 0 HG2 GLU A 8 5.492 -0.794 4.985 1.00 14.14 H new ATOM 0 HG3 GLU A 8 7.178 -0.415 4.697 1.00 14.14 H new ATOM 126 N ILE A 9 5.134 0.405 0.318 1.00 75.34 N ATOM 127 CA ILE A 9 4.576 0.989 -0.890 1.00 24.23 C ATOM 128 C ILE A 9 3.715 -0.054 -1.605 1.00 33.41 C ATOM 129 O ILE A 9 2.796 0.296 -2.344 1.00 31.52 O ATOM 130 CB ILE A 9 5.688 1.572 -1.766 1.00 11.03 C ATOM 131 CG1 ILE A 9 6.729 0.505 -2.113 1.00 73.53 C ATOM 132 CG2 ILE A 9 6.321 2.797 -1.104 1.00 71.22 C ATOM 133 CD1 ILE A 9 6.556 0.020 -3.553 1.00 3.23 C ATOM 0 H ILE A 9 6.153 0.363 0.341 1.00 75.34 H new ATOM 0 HA ILE A 9 3.924 1.826 -0.642 1.00 24.23 H new ATOM 0 HB ILE A 9 5.245 1.906 -2.704 1.00 11.03 H new ATOM 0 HG12 ILE A 9 7.731 0.913 -1.980 1.00 73.53 H new ATOM 0 HG13 ILE A 9 6.634 -0.337 -1.428 1.00 73.53 H new ATOM 0 HG21 ILE A 9 7.108 3.192 -1.747 1.00 71.22 H new ATOM 0 HG22 ILE A 9 5.560 3.562 -0.951 1.00 71.22 H new ATOM 0 HG23 ILE A 9 6.747 2.511 -0.142 1.00 71.22 H new ATOM 0 HD11 ILE A 9 7.308 -0.738 -3.775 1.00 3.23 H new ATOM 0 HD12 ILE A 9 5.561 -0.409 -3.675 1.00 3.23 H new ATOM 0 HD13 ILE A 9 6.675 0.860 -4.237 1.00 3.23 H new ATOM 145 N ALA A 10 4.041 -1.314 -1.359 1.00 12.01 N ATOM 146 CA ALA A 10 3.308 -2.410 -1.969 1.00 60.20 C ATOM 147 C ALA A 10 1.898 -2.468 -1.378 1.00 45.04 C ATOM 148 O ALA A 10 0.970 -2.953 -2.022 1.00 0.50 O ATOM 149 CB ALA A 10 4.079 -3.716 -1.765 1.00 11.14 C ATOM 0 H ALA A 10 4.803 -1.601 -0.745 1.00 12.01 H new ATOM 0 HA ALA A 10 3.209 -2.253 -3.043 1.00 60.20 H new ATOM 0 HB1 ALA A 10 3.529 -4.538 -2.223 1.00 11.14 H new ATOM 0 HB2 ALA A 10 5.062 -3.634 -2.229 1.00 11.14 H new ATOM 0 HB3 ALA A 10 4.196 -3.907 -0.698 1.00 11.14 H new ATOM 155 N ALA A 11 1.782 -1.964 -0.158 1.00 40.34 N ATOM 156 CA ALA A 11 0.501 -1.951 0.527 1.00 51.40 C ATOM 157 C ALA A 11 -0.456 -1.010 -0.207 1.00 34.13 C ATOM 158 O ALA A 11 -1.657 -1.271 -0.277 1.00 54.32 O ATOM 159 CB ALA A 11 0.708 -1.548 1.989 1.00 62.24 C ATOM 0 H ALA A 11 2.554 -1.562 0.373 1.00 40.34 H new ATOM 0 HA ALA A 11 0.054 -2.945 0.523 1.00 51.40 H new ATOM 0 HB1 ALA A 11 -0.253 -1.538 2.503 1.00 62.24 H new ATOM 0 HB2 ALA A 11 1.371 -2.264 2.473 1.00 62.24 H new ATOM 0 HB3 ALA A 11 1.153 -0.554 2.033 1.00 62.24 H new ATOM 165 N LEU A 12 0.111 0.063 -0.738 1.00 51.04 N ATOM 166 CA LEU A 12 -0.677 1.043 -1.464 1.00 62.53 C ATOM 167 C LEU A 12 -1.552 0.326 -2.494 1.00 34.40 C ATOM 168 O LEU A 12 -2.696 0.719 -2.724 1.00 23.21 O ATOM 169 CB LEU A 12 0.228 2.118 -2.070 1.00 15.54 C ATOM 170 CG LEU A 12 -0.437 3.081 -3.055 1.00 11.13 C ATOM 171 CD1 LEU A 12 0.266 4.439 -3.054 1.00 62.03 C ATOM 172 CD2 LEU A 12 -0.505 2.470 -4.456 1.00 44.11 C ATOM 0 H LEU A 12 1.107 0.275 -0.680 1.00 51.04 H new ATOM 0 HA LEU A 12 -1.348 1.569 -0.785 1.00 62.53 H new ATOM 0 HB2 LEU A 12 0.659 2.702 -1.257 1.00 15.54 H new ATOM 0 HB3 LEU A 12 1.055 1.623 -2.579 1.00 15.54 H new ATOM 0 HG LEU A 12 -1.463 3.251 -2.728 1.00 11.13 H new ATOM 0 HD11 LEU A 12 -0.227 5.104 -3.763 1.00 62.03 H new ATOM 0 HD12 LEU A 12 0.218 4.873 -2.055 1.00 62.03 H new ATOM 0 HD13 LEU A 12 1.309 4.309 -3.343 1.00 62.03 H new ATOM 0 HD21 LEU A 12 -0.982 3.174 -5.137 1.00 44.11 H new ATOM 0 HD22 LEU A 12 0.504 2.252 -4.807 1.00 44.11 H new ATOM 0 HD23 LEU A 12 -1.085 1.548 -4.423 1.00 44.11 H new ATOM 184 N GLU A 13 -0.983 -0.713 -3.086 1.00 65.11 N ATOM 185 CA GLU A 13 -1.697 -1.489 -4.086 1.00 5.10 C ATOM 186 C GLU A 13 -2.895 -2.198 -3.452 1.00 3.54 C ATOM 187 O GLU A 13 -3.922 -2.389 -4.101 1.00 10.35 O ATOM 188 CB GLU A 13 -0.765 -2.492 -4.770 1.00 44.10 C ATOM 189 CG GLU A 13 -0.113 -1.877 -6.011 1.00 52.03 C ATOM 190 CD GLU A 13 -0.585 -2.582 -7.284 1.00 11.55 C ATOM 191 OE1 GLU A 13 -0.446 -3.824 -7.329 1.00 3.41 O ATOM 192 OE2 GLU A 13 -1.074 -1.865 -8.183 1.00 5.34 O ATOM 0 H GLU A 13 -0.035 -1.036 -2.893 1.00 65.11 H new ATOM 0 HA GLU A 13 -2.067 -0.807 -4.851 1.00 5.10 H new ATOM 0 HB2 GLU A 13 0.007 -2.812 -4.070 1.00 44.10 H new ATOM 0 HB3 GLU A 13 -1.327 -3.382 -5.053 1.00 44.10 H new ATOM 0 HG2 GLU A 13 -0.357 -0.816 -6.067 1.00 52.03 H new ATOM 0 HG3 GLU A 13 0.972 -1.951 -5.931 1.00 52.03 H new ATOM 199 N LYS A 14 -2.723 -2.568 -2.192 1.00 11.33 N ATOM 200 CA LYS A 14 -3.778 -3.252 -1.463 1.00 3.42 C ATOM 201 C LYS A 14 -4.846 -2.239 -1.049 1.00 23.10 C ATOM 202 O LYS A 14 -6.041 -2.510 -1.161 1.00 65.03 O ATOM 203 CB LYS A 14 -3.193 -4.043 -0.291 1.00 41.53 C ATOM 204 CG LYS A 14 -3.777 -5.456 -0.236 1.00 60.32 C ATOM 205 CD LYS A 14 -4.007 -5.899 1.210 1.00 41.23 C ATOM 206 CE LYS A 14 -5.145 -6.918 1.297 1.00 14.55 C ATOM 207 NZ LYS A 14 -4.987 -7.769 2.499 1.00 53.21 N ATOM 0 H LYS A 14 -1.869 -2.407 -1.657 1.00 11.33 H new ATOM 0 HA LYS A 14 -4.267 -3.987 -2.102 1.00 3.42 H new ATOM 0 HB2 LYS A 14 -2.109 -4.098 -0.390 1.00 41.53 H new ATOM 0 HB3 LYS A 14 -3.402 -3.523 0.644 1.00 41.53 H new ATOM 0 HG2 LYS A 14 -4.719 -5.485 -0.783 1.00 60.32 H new ATOM 0 HG3 LYS A 14 -3.100 -6.153 -0.730 1.00 60.32 H new ATOM 0 HD2 LYS A 14 -3.092 -6.335 1.610 1.00 41.23 H new ATOM 0 HD3 LYS A 14 -4.243 -5.032 1.827 1.00 41.23 H new ATOM 0 HE2 LYS A 14 -6.103 -6.400 1.334 1.00 14.55 H new ATOM 0 HE3 LYS A 14 -5.154 -7.540 0.402 1.00 14.55 H new ATOM 0 HZ1 LYS A 14 -5.767 -8.455 2.544 1.00 53.21 H new ATOM 0 HZ2 LYS A 14 -4.081 -8.277 2.448 1.00 53.21 H new ATOM 0 HZ3 LYS A 14 -5.002 -7.173 3.351 1.00 53.21 H new ATOM 221 N GLU A 15 -4.377 -1.092 -0.579 1.00 41.00 N ATOM 222 CA GLU A 15 -5.278 -0.036 -0.147 1.00 44.01 C ATOM 223 C GLU A 15 -6.145 0.433 -1.317 1.00 22.05 C ATOM 224 O GLU A 15 -7.371 0.438 -1.222 1.00 63.15 O ATOM 225 CB GLU A 15 -4.500 1.132 0.462 1.00 43.45 C ATOM 226 CG GLU A 15 -4.068 0.816 1.896 1.00 25.45 C ATOM 227 CD GLU A 15 -4.831 1.678 2.902 1.00 61.23 C ATOM 228 OE1 GLU A 15 -5.992 1.320 3.190 1.00 74.43 O ATOM 229 OE2 GLU A 15 -4.235 2.677 3.359 1.00 51.32 O ATOM 0 H GLU A 15 -3.385 -0.871 -0.488 1.00 41.00 H new ATOM 0 HA GLU A 15 -5.933 -0.437 0.627 1.00 44.01 H new ATOM 0 HB2 GLU A 15 -3.622 1.345 -0.147 1.00 43.45 H new ATOM 0 HB3 GLU A 15 -5.119 2.029 0.454 1.00 43.45 H new ATOM 0 HG2 GLU A 15 -4.244 -0.239 2.108 1.00 25.45 H new ATOM 0 HG3 GLU A 15 -2.997 0.988 2.003 1.00 25.45 H new ATOM 236 N ILE A 16 -5.474 0.815 -2.394 1.00 2.35 N ATOM 237 CA ILE A 16 -6.167 1.284 -3.581 1.00 75.42 C ATOM 238 C ILE A 16 -7.022 0.150 -4.150 1.00 4.35 C ATOM 239 O ILE A 16 -8.024 0.397 -4.818 1.00 64.21 O ATOM 240 CB ILE A 16 -5.174 1.870 -4.586 1.00 23.20 C ATOM 241 CG1 ILE A 16 -4.387 0.761 -5.288 1.00 11.24 C ATOM 242 CG2 ILE A 16 -4.253 2.890 -3.916 1.00 0.44 C ATOM 243 CD1 ILE A 16 -4.505 0.883 -6.809 1.00 72.03 C ATOM 0 H ILE A 16 -4.457 0.809 -2.469 1.00 2.35 H new ATOM 0 HA ILE A 16 -6.846 2.098 -3.328 1.00 75.42 H new ATOM 0 HB ILE A 16 -5.737 2.401 -5.353 1.00 23.20 H new ATOM 0 HG12 ILE A 16 -3.338 0.814 -4.996 1.00 11.24 H new ATOM 0 HG13 ILE A 16 -4.759 -0.212 -4.968 1.00 11.24 H new ATOM 0 HG21 ILE A 16 -3.557 3.291 -4.653 1.00 0.44 H new ATOM 0 HG22 ILE A 16 -4.850 3.702 -3.501 1.00 0.44 H new ATOM 0 HG23 ILE A 16 -3.694 2.405 -3.116 1.00 0.44 H new ATOM 0 HD11 ILE A 16 -3.937 0.083 -7.283 1.00 72.03 H new ATOM 0 HD12 ILE A 16 -5.553 0.806 -7.100 1.00 72.03 H new ATOM 0 HD13 ILE A 16 -4.110 1.847 -7.128 1.00 72.03 H new ATOM 255 N ALA A 17 -6.593 -1.071 -3.864 1.00 1.44 N ATOM 256 CA ALA A 17 -7.306 -2.245 -4.339 1.00 41.41 C ATOM 257 C ALA A 17 -8.629 -2.374 -3.581 1.00 13.01 C ATOM 258 O ALA A 17 -9.622 -2.843 -4.135 1.00 14.54 O ATOM 259 CB ALA A 17 -6.419 -3.481 -4.177 1.00 14.35 C ATOM 0 H ALA A 17 -5.761 -1.273 -3.310 1.00 1.44 H new ATOM 0 HA ALA A 17 -7.541 -2.149 -5.399 1.00 41.41 H new ATOM 0 HB1 ALA A 17 -6.954 -4.362 -4.533 1.00 14.35 H new ATOM 0 HB2 ALA A 17 -5.505 -3.352 -4.757 1.00 14.35 H new ATOM 0 HB3 ALA A 17 -6.165 -3.611 -3.125 1.00 14.35 H new ATOM 265 N ALA A 18 -8.600 -1.948 -2.327 1.00 32.21 N ATOM 266 CA ALA A 18 -9.785 -2.009 -1.488 1.00 73.11 C ATOM 267 C ALA A 18 -10.804 -0.978 -1.977 1.00 74.21 C ATOM 268 O ALA A 18 -11.906 -1.336 -2.391 1.00 1.54 O ATOM 269 CB ALA A 18 -9.388 -1.791 -0.028 1.00 53.52 C ATOM 0 H ALA A 18 -7.774 -1.559 -1.871 1.00 32.21 H new ATOM 0 HA ALA A 18 -10.253 -2.991 -1.554 1.00 73.11 H new ATOM 0 HB1 ALA A 18 -10.277 -1.837 0.601 1.00 53.52 H new ATOM 0 HB2 ALA A 18 -8.686 -2.567 0.278 1.00 53.52 H new ATOM 0 HB3 ALA A 18 -8.917 -0.814 0.079 1.00 53.52 H new ATOM 275 N LEU A 19 -10.400 0.282 -1.911 1.00 73.33 N ATOM 276 CA LEU A 19 -11.265 1.368 -2.341 1.00 44.23 C ATOM 277 C LEU A 19 -11.706 1.122 -3.785 1.00 64.34 C ATOM 278 O LEU A 19 -12.845 1.409 -4.148 1.00 64.14 O ATOM 279 CB LEU A 19 -10.576 2.718 -2.130 1.00 11.13 C ATOM 280 CG LEU A 19 -9.487 3.080 -3.142 1.00 11.24 C ATOM 281 CD1 LEU A 19 -10.098 3.619 -4.436 1.00 20.32 C ATOM 282 CD2 LEU A 19 -8.477 4.056 -2.536 1.00 1.42 C ATOM 0 H LEU A 19 -9.486 0.575 -1.566 1.00 73.33 H new ATOM 0 HA LEU A 19 -12.169 1.399 -1.732 1.00 44.23 H new ATOM 0 HB2 LEU A 19 -11.336 3.499 -2.149 1.00 11.13 H new ATOM 0 HB3 LEU A 19 -10.135 2.727 -1.133 1.00 11.13 H new ATOM 0 HG LEU A 19 -8.943 2.171 -3.397 1.00 11.24 H new ATOM 0 HD11 LEU A 19 -9.302 3.869 -5.138 1.00 20.32 H new ATOM 0 HD12 LEU A 19 -10.745 2.861 -4.876 1.00 20.32 H new ATOM 0 HD13 LEU A 19 -10.683 4.513 -4.218 1.00 20.32 H new ATOM 0 HD21 LEU A 19 -7.714 4.297 -3.276 1.00 1.42 H new ATOM 0 HD22 LEU A 19 -8.990 4.969 -2.234 1.00 1.42 H new ATOM 0 HD23 LEU A 19 -8.006 3.599 -1.666 1.00 1.42 H new ATOM 294 N GLU A 20 -10.780 0.592 -4.570 1.00 4.12 N ATOM 295 CA GLU A 20 -11.059 0.304 -5.968 1.00 11.51 C ATOM 296 C GLU A 20 -12.235 -0.668 -6.084 1.00 4.14 C ATOM 297 O GLU A 20 -13.199 -0.399 -6.798 1.00 71.05 O ATOM 298 CB GLU A 20 -9.818 -0.250 -6.672 1.00 53.35 C ATOM 299 CG GLU A 20 -10.194 -0.935 -7.987 1.00 53.31 C ATOM 300 CD GLU A 20 -8.943 -1.352 -8.764 1.00 31.32 C ATOM 301 OE1 GLU A 20 -8.143 -2.116 -8.183 1.00 40.10 O ATOM 302 OE2 GLU A 20 -8.817 -0.898 -9.921 1.00 22.53 O ATOM 0 H GLU A 20 -9.836 0.354 -4.266 1.00 4.12 H new ATOM 0 HA GLU A 20 -11.332 1.236 -6.464 1.00 11.51 H new ATOM 0 HB2 GLU A 20 -9.115 0.559 -6.868 1.00 53.35 H new ATOM 0 HB3 GLU A 20 -9.312 -0.961 -6.019 1.00 53.35 H new ATOM 0 HG2 GLU A 20 -10.808 -1.812 -7.782 1.00 53.31 H new ATOM 0 HG3 GLU A 20 -10.796 -0.259 -8.595 1.00 53.31 H new ATOM 309 N LYS A 21 -12.115 -1.780 -5.372 1.00 71.25 N ATOM 310 CA LYS A 21 -13.156 -2.794 -5.387 1.00 40.55 C ATOM 311 C LYS A 21 -14.512 -2.130 -5.128 1.00 3.35 C ATOM 312 O LYS A 21 -15.497 -2.813 -4.853 1.00 50.13 O ATOM 313 CB LYS A 21 -12.824 -3.917 -4.404 1.00 51.14 C ATOM 314 CG LYS A 21 -13.169 -5.284 -4.997 1.00 2.12 C ATOM 315 CD LYS A 21 -13.103 -6.378 -3.929 1.00 32.35 C ATOM 316 CE LYS A 21 -13.794 -7.656 -4.409 1.00 62.51 C ATOM 317 NZ LYS A 21 -15.050 -7.879 -3.659 1.00 12.51 N ATOM 0 H LYS A 21 -11.313 -2.001 -4.782 1.00 71.25 H new ATOM 0 HA LYS A 21 -13.214 -3.267 -6.367 1.00 40.55 H new ATOM 0 HB2 LYS A 21 -11.764 -3.883 -4.152 1.00 51.14 H new ATOM 0 HB3 LYS A 21 -13.377 -3.769 -3.477 1.00 51.14 H new ATOM 0 HG2 LYS A 21 -14.168 -5.254 -5.431 1.00 2.12 H new ATOM 0 HG3 LYS A 21 -12.477 -5.518 -5.806 1.00 2.12 H new ATOM 0 HD2 LYS A 21 -12.062 -6.592 -3.687 1.00 32.35 H new ATOM 0 HD3 LYS A 21 -13.577 -6.026 -3.013 1.00 32.35 H new ATOM 0 HE2 LYS A 21 -14.008 -7.582 -5.475 1.00 62.51 H new ATOM 0 HE3 LYS A 21 -13.128 -8.509 -4.276 1.00 62.51 H new ATOM 0 HZ1 LYS A 21 -15.506 -8.750 -3.997 1.00 12.51 H new ATOM 0 HZ2 LYS A 21 -14.837 -7.971 -2.645 1.00 12.51 H new ATOM 0 HZ3 LYS A 21 -15.690 -7.073 -3.807 1.00 12.51 H new TER 331 LYS A 21 ATOM 332 N LYS B 1 16.727 5.156 -5.445 1.00 31.12 N ATOM 333 CA LYS B 1 15.697 6.125 -5.107 1.00 4.25 C ATOM 334 C LYS B 1 14.766 5.525 -4.053 1.00 72.24 C ATOM 335 O LYS B 1 13.544 5.605 -4.182 1.00 41.33 O ATOM 336 CB LYS B 1 14.975 6.600 -6.369 1.00 33.35 C ATOM 337 CG LYS B 1 15.654 7.838 -6.957 1.00 62.12 C ATOM 338 CD LYS B 1 14.620 8.888 -7.370 1.00 35.32 C ATOM 339 CE LYS B 1 15.294 10.095 -8.023 1.00 31.12 C ATOM 340 NZ LYS B 1 14.576 11.342 -7.673 1.00 3.55 N ATOM 0 H1 LYS B 1 17.235 5.472 -6.296 1.00 31.12 H new ATOM 0 H2 LYS B 1 17.396 5.071 -4.654 1.00 31.12 H new ATOM 0 H3 LYS B 1 16.287 4.231 -5.628 1.00 31.12 H new ATOM 0 HA LYS B 1 16.142 7.018 -4.668 1.00 4.25 H new ATOM 0 HB2 LYS B 1 14.965 5.800 -7.109 1.00 33.35 H new ATOM 0 HB3 LYS B 1 13.936 6.829 -6.133 1.00 33.35 H new ATOM 0 HG2 LYS B 1 16.338 8.265 -6.223 1.00 62.12 H new ATOM 0 HG3 LYS B 1 16.253 7.552 -7.822 1.00 62.12 H new ATOM 0 HD2 LYS B 1 13.906 8.446 -8.065 1.00 35.32 H new ATOM 0 HD3 LYS B 1 14.056 9.211 -6.495 1.00 35.32 H new ATOM 0 HE2 LYS B 1 16.331 10.161 -7.695 1.00 31.12 H new ATOM 0 HE3 LYS B 1 15.309 9.969 -9.106 1.00 31.12 H new ATOM 0 HZ1 LYS B 1 15.047 12.152 -8.125 1.00 3.55 H new ATOM 0 HZ2 LYS B 1 13.593 11.282 -8.007 1.00 3.55 H new ATOM 0 HZ3 LYS B 1 14.583 11.469 -6.641 1.00 3.55 H new ATOM 354 N ILE B 2 15.376 4.939 -3.034 1.00 61.33 N ATOM 355 CA ILE B 2 14.615 4.327 -1.957 1.00 4.23 C ATOM 356 C ILE B 2 13.759 5.393 -1.273 1.00 62.04 C ATOM 357 O ILE B 2 12.746 5.076 -0.650 1.00 24.33 O ATOM 358 CB ILE B 2 15.547 3.579 -1.001 1.00 72.43 C ATOM 359 CG1 ILE B 2 16.515 4.544 -0.314 1.00 2.43 C ATOM 360 CG2 ILE B 2 16.281 2.447 -1.724 1.00 42.32 C ATOM 361 CD1 ILE B 2 16.336 4.511 1.206 1.00 22.42 C ATOM 0 H ILE B 2 16.389 4.875 -2.931 1.00 61.33 H new ATOM 0 HA ILE B 2 13.932 3.576 -2.352 1.00 4.23 H new ATOM 0 HB ILE B 2 14.940 3.121 -0.220 1.00 72.43 H new ATOM 0 HG12 ILE B 2 17.541 4.278 -0.569 1.00 2.43 H new ATOM 0 HG13 ILE B 2 16.347 5.556 -0.682 1.00 2.43 H new ATOM 0 HG21 ILE B 2 16.937 1.932 -1.022 1.00 42.32 H new ATOM 0 HG22 ILE B 2 15.555 1.741 -2.127 1.00 42.32 H new ATOM 0 HG23 ILE B 2 16.875 2.861 -2.539 1.00 42.32 H new ATOM 0 HD11 ILE B 2 17.036 5.206 1.670 1.00 22.42 H new ATOM 0 HD12 ILE B 2 15.316 4.801 1.459 1.00 22.42 H new ATOM 0 HD13 ILE B 2 16.528 3.503 1.573 1.00 22.42 H new ATOM 373 N ALA B 3 14.196 6.637 -1.412 1.00 74.23 N ATOM 374 CA ALA B 3 13.481 7.752 -0.816 1.00 54.54 C ATOM 375 C ALA B 3 12.129 7.918 -1.512 1.00 53.30 C ATOM 376 O ALA B 3 11.184 8.444 -0.924 1.00 4.02 O ATOM 377 CB ALA B 3 14.340 9.014 -0.902 1.00 44.41 C ATOM 0 H ALA B 3 15.036 6.896 -1.929 1.00 74.23 H new ATOM 0 HA ALA B 3 13.286 7.562 0.239 1.00 54.54 H new ATOM 0 HB1 ALA B 3 13.803 9.851 -0.455 1.00 44.41 H new ATOM 0 HB2 ALA B 3 15.275 8.855 -0.366 1.00 44.41 H new ATOM 0 HB3 ALA B 3 14.554 9.238 -1.947 1.00 44.41 H new ATOM 383 N ALA B 4 12.079 7.460 -2.753 1.00 22.25 N ATOM 384 CA ALA B 4 10.859 7.551 -3.536 1.00 72.51 C ATOM 385 C ALA B 4 9.718 6.869 -2.777 1.00 44.54 C ATOM 386 O ALA B 4 8.547 7.147 -3.029 1.00 11.22 O ATOM 387 CB ALA B 4 11.090 6.933 -4.917 1.00 72.11 C ATOM 0 H ALA B 4 12.864 7.024 -3.236 1.00 22.25 H new ATOM 0 HA ALA B 4 10.578 8.593 -3.688 1.00 72.51 H new ATOM 0 HB1 ALA B 4 10.174 7.002 -5.504 1.00 72.11 H new ATOM 0 HB2 ALA B 4 11.889 7.471 -5.427 1.00 72.11 H new ATOM 0 HB3 ALA B 4 11.371 5.886 -4.805 1.00 72.11 H new ATOM 393 N LEU B 5 10.101 5.991 -1.861 1.00 64.11 N ATOM 394 CA LEU B 5 9.126 5.268 -1.063 1.00 70.22 C ATOM 395 C LEU B 5 8.163 6.266 -0.417 1.00 71.54 C ATOM 396 O LEU B 5 6.985 5.964 -0.229 1.00 21.14 O ATOM 397 CB LEU B 5 9.828 4.353 -0.058 1.00 0.11 C ATOM 398 CG LEU B 5 10.087 4.950 1.326 1.00 61.15 C ATOM 399 CD1 LEU B 5 10.871 6.260 1.221 1.00 21.14 C ATOM 400 CD2 LEU B 5 8.778 5.127 2.100 1.00 65.13 C ATOM 0 H LEU B 5 11.074 5.764 -1.654 1.00 64.11 H new ATOM 0 HA LEU B 5 8.529 4.610 -1.695 1.00 70.22 H new ATOM 0 HB2 LEU B 5 9.227 3.452 0.064 1.00 0.11 H new ATOM 0 HB3 LEU B 5 10.783 4.045 -0.483 1.00 0.11 H new ATOM 0 HG LEU B 5 10.704 4.250 1.890 1.00 61.15 H new ATOM 0 HD11 LEU B 5 11.041 6.663 2.219 1.00 21.14 H new ATOM 0 HD12 LEU B 5 11.829 6.073 0.737 1.00 21.14 H new ATOM 0 HD13 LEU B 5 10.301 6.979 0.632 1.00 21.14 H new ATOM 0 HD21 LEU B 5 8.990 5.553 3.081 1.00 65.13 H new ATOM 0 HD22 LEU B 5 8.117 5.796 1.549 1.00 65.13 H new ATOM 0 HD23 LEU B 5 8.294 4.158 2.222 1.00 65.13 H new ATOM 412 N LYS B 6 8.698 7.435 -0.096 1.00 31.33 N ATOM 413 CA LYS B 6 7.900 8.478 0.524 1.00 44.05 C ATOM 414 C LYS B 6 6.862 8.985 -0.479 1.00 42.35 C ATOM 415 O LYS B 6 5.739 9.318 -0.102 1.00 10.23 O ATOM 416 CB LYS B 6 8.802 9.580 1.085 1.00 35.21 C ATOM 417 CG LYS B 6 8.424 9.914 2.530 1.00 31.32 C ATOM 418 CD LYS B 6 9.480 9.394 3.507 1.00 1.14 C ATOM 419 CE LYS B 6 10.108 10.543 4.299 1.00 23.13 C ATOM 420 NZ LYS B 6 10.638 10.053 5.591 1.00 22.20 N ATOM 0 H LYS B 6 9.675 7.682 -0.254 1.00 31.33 H new ATOM 0 HA LYS B 6 7.351 8.081 1.378 1.00 44.05 H new ATOM 0 HB2 LYS B 6 9.843 9.260 1.042 1.00 35.21 H new ATOM 0 HB3 LYS B 6 8.718 10.474 0.467 1.00 35.21 H new ATOM 0 HG2 LYS B 6 8.320 10.993 2.642 1.00 31.32 H new ATOM 0 HG3 LYS B 6 7.456 9.474 2.767 1.00 31.32 H new ATOM 0 HD2 LYS B 6 9.025 8.680 4.194 1.00 1.14 H new ATOM 0 HD3 LYS B 6 10.255 8.859 2.959 1.00 1.14 H new ATOM 0 HE2 LYS B 6 10.911 10.997 3.718 1.00 23.13 H new ATOM 0 HE3 LYS B 6 9.364 11.320 4.475 1.00 23.13 H new ATOM 0 HZ1 LYS B 6 11.061 10.845 6.116 1.00 22.20 H new ATOM 0 HZ2 LYS B 6 9.864 9.641 6.150 1.00 22.20 H new ATOM 0 HZ3 LYS B 6 11.363 9.328 5.416 1.00 22.20 H new ATOM 434 N GLU B 7 7.274 9.028 -1.737 1.00 45.12 N ATOM 435 CA GLU B 7 6.394 9.489 -2.798 1.00 73.23 C ATOM 436 C GLU B 7 5.334 8.431 -3.105 1.00 75.33 C ATOM 437 O GLU B 7 4.153 8.750 -3.241 1.00 42.22 O ATOM 438 CB GLU B 7 7.190 9.848 -4.054 1.00 63.34 C ATOM 439 CG GLU B 7 6.376 10.756 -4.979 1.00 11.42 C ATOM 440 CD GLU B 7 6.744 10.518 -6.444 1.00 22.33 C ATOM 441 OE1 GLU B 7 7.804 11.039 -6.855 1.00 73.32 O ATOM 442 OE2 GLU B 7 5.958 9.819 -7.121 1.00 41.14 O ATOM 0 H GLU B 7 8.206 8.751 -2.046 1.00 45.12 H new ATOM 0 HA GLU B 7 5.889 10.393 -2.457 1.00 73.23 H new ATOM 0 HB2 GLU B 7 8.116 10.348 -3.771 1.00 63.34 H new ATOM 0 HB3 GLU B 7 7.468 8.938 -4.585 1.00 63.34 H new ATOM 0 HG2 GLU B 7 5.312 10.570 -4.833 1.00 11.42 H new ATOM 0 HG3 GLU B 7 6.556 11.799 -4.720 1.00 11.42 H new ATOM 449 N LYS B 8 5.791 7.191 -3.205 1.00 63.04 N ATOM 450 CA LYS B 8 4.896 6.084 -3.493 1.00 22.02 C ATOM 451 C LYS B 8 3.848 5.978 -2.384 1.00 10.22 C ATOM 452 O LYS B 8 2.649 5.974 -2.656 1.00 33.31 O ATOM 453 CB LYS B 8 5.691 4.795 -3.713 1.00 3.31 C ATOM 454 CG LYS B 8 5.928 4.544 -5.203 1.00 2.25 C ATOM 455 CD LYS B 8 5.083 3.371 -5.702 1.00 34.41 C ATOM 456 CE LYS B 8 5.821 2.584 -6.786 1.00 5.24 C ATOM 457 NZ LYS B 8 4.893 1.667 -7.486 1.00 43.43 N ATOM 0 H LYS B 8 6.770 6.929 -3.092 1.00 63.04 H new ATOM 0 HA LYS B 8 4.358 6.262 -4.424 1.00 22.02 H new ATOM 0 HB2 LYS B 8 6.648 4.861 -3.195 1.00 3.31 H new ATOM 0 HB3 LYS B 8 5.152 3.953 -3.280 1.00 3.31 H new ATOM 0 HG2 LYS B 8 5.682 5.442 -5.770 1.00 2.25 H new ATOM 0 HG3 LYS B 8 6.984 4.336 -5.377 1.00 2.25 H new ATOM 0 HD2 LYS B 8 4.843 2.711 -4.868 1.00 34.41 H new ATOM 0 HD3 LYS B 8 4.137 3.742 -6.097 1.00 34.41 H new ATOM 0 HE2 LYS B 8 6.269 3.273 -7.502 1.00 5.24 H new ATOM 0 HE3 LYS B 8 6.636 2.014 -6.339 1.00 5.24 H new ATOM 0 HZ1 LYS B 8 5.411 1.141 -8.218 1.00 43.43 H new ATOM 0 HZ2 LYS B 8 4.485 0.998 -6.803 1.00 43.43 H new ATOM 0 HZ3 LYS B 8 4.130 2.217 -7.930 1.00 43.43 H new ATOM 471 N ILE B 9 4.340 5.895 -1.156 1.00 73.15 N ATOM 472 CA ILE B 9 3.461 5.790 -0.004 1.00 74.01 C ATOM 473 C ILE B 9 2.592 7.045 0.086 1.00 71.34 C ATOM 474 O ILE B 9 1.442 6.981 0.518 1.00 34.14 O ATOM 475 CB ILE B 9 4.270 5.510 1.264 1.00 31.54 C ATOM 476 CG1 ILE B 9 3.423 4.774 2.305 1.00 63.11 C ATOM 477 CG2 ILE B 9 4.875 6.799 1.825 1.00 22.34 C ATOM 478 CD1 ILE B 9 2.642 5.763 3.174 1.00 24.41 C ATOM 0 H ILE B 9 5.336 5.898 -0.934 1.00 73.15 H new ATOM 0 HA ILE B 9 2.786 4.942 -0.117 1.00 74.01 H new ATOM 0 HB ILE B 9 5.099 4.853 1.001 1.00 31.54 H new ATOM 0 HG12 ILE B 9 2.730 4.099 1.804 1.00 63.11 H new ATOM 0 HG13 ILE B 9 4.067 4.160 2.935 1.00 63.11 H new ATOM 0 HG21 ILE B 9 5.445 6.571 2.726 1.00 22.34 H new ATOM 0 HG22 ILE B 9 5.535 7.245 1.081 1.00 22.34 H new ATOM 0 HG23 ILE B 9 4.076 7.500 2.068 1.00 22.34 H new ATOM 0 HD11 ILE B 9 2.048 5.215 3.905 1.00 24.41 H new ATOM 0 HD12 ILE B 9 3.339 6.421 3.693 1.00 24.41 H new ATOM 0 HD13 ILE B 9 1.982 6.358 2.544 1.00 24.41 H new ATOM 490 N ALA B 10 3.174 8.161 -0.329 1.00 3.22 N ATOM 491 CA ALA B 10 2.469 9.430 -0.301 1.00 71.23 C ATOM 492 C ALA B 10 1.279 9.368 -1.261 1.00 65.41 C ATOM 493 O ALA B 10 0.297 10.087 -1.086 1.00 52.24 O ATOM 494 CB ALA B 10 3.438 10.562 -0.646 1.00 74.23 C ATOM 0 H ALA B 10 4.128 8.212 -0.687 1.00 3.22 H new ATOM 0 HA ALA B 10 2.078 9.630 0.697 1.00 71.23 H new ATOM 0 HB1 ALA B 10 2.908 11.514 -0.625 1.00 74.23 H new ATOM 0 HB2 ALA B 10 4.249 10.582 0.082 1.00 74.23 H new ATOM 0 HB3 ALA B 10 3.849 10.398 -1.642 1.00 74.23 H new ATOM 500 N ALA B 11 1.407 8.502 -2.256 1.00 13.22 N ATOM 501 CA ALA B 11 0.355 8.336 -3.244 1.00 63.53 C ATOM 502 C ALA B 11 -0.803 7.550 -2.625 1.00 11.25 C ATOM 503 O ALA B 11 -1.942 7.659 -3.073 1.00 61.24 O ATOM 504 CB ALA B 11 0.925 7.652 -4.488 1.00 12.40 C ATOM 0 H ALA B 11 2.224 7.908 -2.399 1.00 13.22 H new ATOM 0 HA ALA B 11 -0.034 9.305 -3.555 1.00 63.53 H new ATOM 0 HB1 ALA B 11 0.135 7.528 -5.229 1.00 12.40 H new ATOM 0 HB2 ALA B 11 1.723 8.265 -4.907 1.00 12.40 H new ATOM 0 HB3 ALA B 11 1.324 6.675 -4.215 1.00 12.40 H new ATOM 510 N LEU B 12 -0.469 6.775 -1.604 1.00 21.53 N ATOM 511 CA LEU B 12 -1.466 5.970 -0.919 1.00 14.42 C ATOM 512 C LEU B 12 -2.332 6.876 -0.042 1.00 41.10 C ATOM 513 O LEU B 12 -3.516 6.608 0.156 1.00 14.21 O ATOM 514 CB LEU B 12 -0.797 4.828 -0.150 1.00 23.30 C ATOM 515 CG LEU B 12 -1.332 4.563 1.258 1.00 5.21 C ATOM 516 CD1 LEU B 12 -1.160 3.092 1.643 1.00 50.34 C ATOM 517 CD2 LEU B 12 -0.682 5.501 2.277 1.00 63.14 C ATOM 0 H LEU B 12 0.478 6.687 -1.235 1.00 21.53 H new ATOM 0 HA LEU B 12 -2.130 5.493 -1.640 1.00 14.42 H new ATOM 0 HB2 LEU B 12 -0.900 3.914 -0.734 1.00 23.30 H new ATOM 0 HB3 LEU B 12 0.269 5.041 -0.078 1.00 23.30 H new ATOM 0 HG LEU B 12 -2.401 4.774 1.262 1.00 5.21 H new ATOM 0 HD11 LEU B 12 -1.549 2.931 2.649 1.00 50.34 H new ATOM 0 HD12 LEU B 12 -1.706 2.465 0.938 1.00 50.34 H new ATOM 0 HD13 LEU B 12 -0.102 2.830 1.617 1.00 50.34 H new ATOM 0 HD21 LEU B 12 -1.080 5.292 3.270 1.00 63.14 H new ATOM 0 HD22 LEU B 12 0.397 5.345 2.278 1.00 63.14 H new ATOM 0 HD23 LEU B 12 -0.899 6.535 2.010 1.00 63.14 H new ATOM 529 N LYS B 13 -1.708 7.932 0.461 1.00 22.44 N ATOM 530 CA LYS B 13 -2.406 8.879 1.311 1.00 74.41 C ATOM 531 C LYS B 13 -3.412 9.668 0.470 1.00 51.14 C ATOM 532 O LYS B 13 -4.542 9.895 0.899 1.00 54.04 O ATOM 533 CB LYS B 13 -1.408 9.761 2.064 1.00 71.00 C ATOM 534 CG LYS B 13 -1.005 9.121 3.394 1.00 3.02 C ATOM 535 CD LYS B 13 -0.159 10.083 4.230 1.00 41.34 C ATOM 536 CE LYS B 13 -1.032 10.874 5.207 1.00 70.14 C ATOM 537 NZ LYS B 13 -0.210 11.835 5.976 1.00 15.22 N ATOM 0 H LYS B 13 -0.726 8.152 0.295 1.00 22.44 H new ATOM 0 HA LYS B 13 -2.974 8.354 2.079 1.00 74.41 H new ATOM 0 HB2 LYS B 13 -0.522 9.920 1.450 1.00 71.00 H new ATOM 0 HB3 LYS B 13 -1.849 10.741 2.247 1.00 71.00 H new ATOM 0 HG2 LYS B 13 -1.898 8.838 3.951 1.00 3.02 H new ATOM 0 HG3 LYS B 13 -0.443 8.206 3.206 1.00 3.02 H new ATOM 0 HD2 LYS B 13 0.596 9.523 4.782 1.00 41.34 H new ATOM 0 HD3 LYS B 13 0.372 10.771 3.572 1.00 41.34 H new ATOM 0 HE2 LYS B 13 -1.809 11.408 4.660 1.00 70.14 H new ATOM 0 HE3 LYS B 13 -1.536 10.190 5.890 1.00 70.14 H new ATOM 0 HZ1 LYS B 13 -0.818 12.363 6.634 1.00 15.22 H new ATOM 0 HZ2 LYS B 13 0.516 11.319 6.513 1.00 15.22 H new ATOM 0 HZ3 LYS B 13 0.251 12.499 5.322 1.00 15.22 H new ATOM 551 N GLU B 14 -2.964 10.064 -0.712 1.00 22.44 N ATOM 552 CA GLU B 14 -3.811 10.823 -1.617 1.00 24.41 C ATOM 553 C GLU B 14 -4.861 9.909 -2.253 1.00 41.40 C ATOM 554 O GLU B 14 -5.961 10.354 -2.577 1.00 23.34 O ATOM 555 CB GLU B 14 -2.976 11.526 -2.688 1.00 44.23 C ATOM 556 CG GLU B 14 -3.432 12.976 -2.874 1.00 30.35 C ATOM 557 CD GLU B 14 -3.010 13.840 -1.685 1.00 3.43 C ATOM 558 OE1 GLU B 14 -3.806 13.910 -0.724 1.00 42.44 O ATOM 559 OE2 GLU B 14 -1.901 14.411 -1.763 1.00 4.14 O ATOM 0 H GLU B 14 -2.026 9.874 -1.064 1.00 22.44 H new ATOM 0 HA GLU B 14 -4.327 11.592 -1.042 1.00 24.41 H new ATOM 0 HB2 GLU B 14 -1.923 11.505 -2.406 1.00 44.23 H new ATOM 0 HB3 GLU B 14 -3.063 10.989 -3.633 1.00 44.23 H new ATOM 0 HG2 GLU B 14 -3.005 13.380 -3.792 1.00 30.35 H new ATOM 0 HG3 GLU B 14 -4.516 13.009 -2.985 1.00 30.35 H new ATOM 566 N LYS B 15 -4.484 8.649 -2.413 1.00 2.14 N ATOM 567 CA LYS B 15 -5.379 7.669 -3.004 1.00 71.04 C ATOM 568 C LYS B 15 -6.559 7.428 -2.060 1.00 24.54 C ATOM 569 O LYS B 15 -7.715 7.505 -2.474 1.00 65.13 O ATOM 570 CB LYS B 15 -4.614 6.395 -3.369 1.00 42.33 C ATOM 571 CG LYS B 15 -4.135 6.442 -4.822 1.00 4.33 C ATOM 572 CD LYS B 15 -5.268 6.083 -5.785 1.00 0.42 C ATOM 573 CE LYS B 15 -5.153 6.876 -7.087 1.00 24.11 C ATOM 574 NZ LYS B 15 -5.686 6.090 -8.222 1.00 22.24 N ATOM 0 H LYS B 15 -3.570 8.284 -2.143 1.00 2.14 H new ATOM 0 HA LYS B 15 -5.790 8.045 -3.941 1.00 71.04 H new ATOM 0 HB2 LYS B 15 -3.759 6.277 -2.704 1.00 42.33 H new ATOM 0 HB3 LYS B 15 -5.255 5.526 -3.221 1.00 42.33 H new ATOM 0 HG2 LYS B 15 -3.759 7.439 -5.053 1.00 4.33 H new ATOM 0 HG3 LYS B 15 -3.305 5.749 -4.957 1.00 4.33 H new ATOM 0 HD2 LYS B 15 -5.241 5.015 -6.002 1.00 0.42 H new ATOM 0 HD3 LYS B 15 -6.229 6.288 -5.314 1.00 0.42 H new ATOM 0 HE2 LYS B 15 -5.701 7.814 -6.998 1.00 24.11 H new ATOM 0 HE3 LYS B 15 -4.110 7.132 -7.273 1.00 24.11 H new ATOM 0 HZ1 LYS B 15 -5.600 6.643 -9.098 1.00 22.24 H new ATOM 0 HZ2 LYS B 15 -5.146 5.206 -8.316 1.00 22.24 H new ATOM 0 HZ3 LYS B 15 -6.687 5.867 -8.050 1.00 22.24 H new ATOM 588 N ILE B 16 -6.227 7.141 -0.811 1.00 73.33 N ATOM 589 CA ILE B 16 -7.245 6.888 0.195 1.00 35.44 C ATOM 590 C ILE B 16 -8.087 8.150 0.391 1.00 41.42 C ATOM 591 O ILE B 16 -9.288 8.067 0.641 1.00 32.44 O ATOM 592 CB ILE B 16 -6.607 6.368 1.485 1.00 3.14 C ATOM 593 CG1 ILE B 16 -5.913 7.498 2.248 1.00 72.31 C ATOM 594 CG2 ILE B 16 -5.656 5.205 1.195 1.00 14.01 C ATOM 595 CD1 ILE B 16 -5.617 7.084 3.690 1.00 14.14 C ATOM 0 H ILE B 16 -5.267 7.078 -0.472 1.00 73.33 H new ATOM 0 HA ILE B 16 -7.922 6.101 -0.138 1.00 35.44 H new ATOM 0 HB ILE B 16 -7.400 5.985 2.128 1.00 3.14 H new ATOM 0 HG12 ILE B 16 -4.984 7.765 1.744 1.00 72.31 H new ATOM 0 HG13 ILE B 16 -6.545 8.386 2.243 1.00 72.31 H new ATOM 0 HG21 ILE B 16 -5.216 4.854 2.128 1.00 14.01 H new ATOM 0 HG22 ILE B 16 -6.209 4.391 0.726 1.00 14.01 H new ATOM 0 HG23 ILE B 16 -4.865 5.540 0.524 1.00 14.01 H new ATOM 0 HD11 ILE B 16 -5.124 7.905 4.210 1.00 14.14 H new ATOM 0 HD12 ILE B 16 -6.550 6.841 4.198 1.00 14.14 H new ATOM 0 HD13 ILE B 16 -4.966 6.210 3.691 1.00 14.14 H new ATOM 607 N ALA B 17 -7.423 9.290 0.270 1.00 21.31 N ATOM 608 CA ALA B 17 -8.095 10.569 0.431 1.00 2.32 C ATOM 609 C ALA B 17 -9.356 10.589 -0.434 1.00 72.40 C ATOM 610 O ALA B 17 -10.352 11.213 -0.071 1.00 72.13 O ATOM 611 CB ALA B 17 -7.128 11.702 0.080 1.00 23.33 C ATOM 0 H ALA B 17 -6.426 9.355 0.062 1.00 21.31 H new ATOM 0 HA ALA B 17 -8.403 10.713 1.466 1.00 2.32 H new ATOM 0 HB1 ALA B 17 -7.632 12.661 0.201 1.00 23.33 H new ATOM 0 HB2 ALA B 17 -6.263 11.661 0.742 1.00 23.33 H new ATOM 0 HB3 ALA B 17 -6.799 11.593 -0.953 1.00 23.33 H new ATOM 617 N ALA B 18 -9.273 9.899 -1.562 1.00 11.03 N ATOM 618 CA ALA B 18 -10.396 9.829 -2.481 1.00 64.43 C ATOM 619 C ALA B 18 -11.585 9.170 -1.780 1.00 61.42 C ATOM 620 O ALA B 18 -12.694 9.702 -1.798 1.00 44.20 O ATOM 621 CB ALA B 18 -9.975 9.077 -3.746 1.00 41.33 C ATOM 0 H ALA B 18 -8.445 9.383 -1.860 1.00 11.03 H new ATOM 0 HA ALA B 18 -10.706 10.829 -2.784 1.00 64.43 H new ATOM 0 HB1 ALA B 18 -10.818 9.024 -4.435 1.00 41.33 H new ATOM 0 HB2 ALA B 18 -9.148 9.602 -4.223 1.00 41.33 H new ATOM 0 HB3 ALA B 18 -9.659 8.068 -3.481 1.00 41.33 H new ATOM 627 N LEU B 19 -11.313 8.022 -1.177 1.00 21.43 N ATOM 628 CA LEU B 19 -12.347 7.284 -0.471 1.00 62.04 C ATOM 629 C LEU B 19 -12.877 8.137 0.683 1.00 40.24 C ATOM 630 O LEU B 19 -14.088 8.271 0.856 1.00 20.53 O ATOM 631 CB LEU B 19 -11.824 5.915 -0.034 1.00 32.14 C ATOM 632 CG LEU B 19 -12.886 4.858 0.274 1.00 61.02 C ATOM 633 CD1 LEU B 19 -13.724 5.261 1.489 1.00 33.24 C ATOM 634 CD2 LEU B 19 -13.755 4.581 -0.955 1.00 34.12 C ATOM 0 H LEU B 19 -10.392 7.585 -1.163 1.00 21.43 H new ATOM 0 HA LEU B 19 -13.190 7.081 -1.132 1.00 62.04 H new ATOM 0 HB2 LEU B 19 -11.173 5.529 -0.819 1.00 32.14 H new ATOM 0 HB3 LEU B 19 -11.207 6.051 0.854 1.00 32.14 H new ATOM 0 HG LEU B 19 -12.379 3.927 0.527 1.00 61.02 H new ATOM 0 HD11 LEU B 19 -14.471 4.493 1.687 1.00 33.24 H new ATOM 0 HD12 LEU B 19 -13.076 5.369 2.359 1.00 33.24 H new ATOM 0 HD13 LEU B 19 -14.223 6.209 1.289 1.00 33.24 H new ATOM 0 HD21 LEU B 19 -14.502 3.826 -0.710 1.00 34.12 H new ATOM 0 HD22 LEU B 19 -14.255 5.500 -1.262 1.00 34.12 H new ATOM 0 HD23 LEU B 19 -13.128 4.220 -1.770 1.00 34.12 H new ATOM 646 N LYS B 20 -11.945 8.694 1.442 1.00 54.33 N ATOM 647 CA LYS B 20 -12.304 9.531 2.576 1.00 4.35 C ATOM 648 C LYS B 20 -13.309 10.591 2.122 1.00 74.33 C ATOM 649 O LYS B 20 -14.332 10.800 2.773 1.00 34.41 O ATOM 650 CB LYS B 20 -11.049 10.112 3.230 1.00 53.12 C ATOM 651 CG LYS B 20 -10.898 9.611 4.667 1.00 34.02 C ATOM 652 CD LYS B 20 -11.402 10.653 5.668 1.00 74.34 C ATOM 653 CE LYS B 20 -10.269 11.582 6.109 1.00 14.20 C ATOM 654 NZ LYS B 20 -10.788 12.942 6.375 1.00 21.41 N ATOM 0 H LYS B 20 -10.942 8.583 1.295 1.00 54.33 H new ATOM 0 HA LYS B 20 -12.793 8.938 3.349 1.00 4.35 H new ATOM 0 HB2 LYS B 20 -10.170 9.833 2.649 1.00 53.12 H new ATOM 0 HB3 LYS B 20 -11.102 11.201 3.224 1.00 53.12 H new ATOM 0 HG2 LYS B 20 -11.455 8.682 4.792 1.00 34.02 H new ATOM 0 HG3 LYS B 20 -9.851 9.385 4.869 1.00 34.02 H new ATOM 0 HD2 LYS B 20 -12.203 11.239 5.217 1.00 74.34 H new ATOM 0 HD3 LYS B 20 -11.826 10.152 6.538 1.00 74.34 H new ATOM 0 HE2 LYS B 20 -9.794 11.186 7.006 1.00 14.20 H new ATOM 0 HE3 LYS B 20 -9.503 11.624 5.335 1.00 14.20 H new ATOM 0 HZ1 LYS B 20 -10.006 13.560 6.673 1.00 21.41 H new ATOM 0 HZ2 LYS B 20 -11.220 13.324 5.510 1.00 21.41 H new ATOM 0 HZ3 LYS B 20 -11.503 12.899 7.129 1.00 21.41 H new ATOM 668 N GLU B 21 -12.983 11.233 1.010 1.00 20.53 N ATOM 669 CA GLU B 21 -13.846 12.266 0.462 1.00 32.00 C ATOM 670 C GLU B 21 -14.221 13.275 1.550 1.00 44.11 C ATOM 671 O GLU B 21 -14.614 14.401 1.248 1.00 24.25 O ATOM 672 CB GLU B 21 -15.096 11.656 -0.174 1.00 63.44 C ATOM 673 CG GLU B 21 -14.983 11.644 -1.700 1.00 63.44 C ATOM 674 CD GLU B 21 -15.992 12.606 -2.333 1.00 13.35 C ATOM 675 OE1 GLU B 21 -17.198 12.284 -2.269 1.00 62.15 O ATOM 676 OE2 GLU B 21 -15.534 13.639 -2.866 1.00 1.51 O ATOM 0 H GLU B 21 -12.133 11.058 0.474 1.00 20.53 H new ATOM 0 HA GLU B 21 -13.300 12.791 -0.322 1.00 32.00 H new ATOM 0 HB2 GLU B 21 -15.236 10.639 0.192 1.00 63.44 H new ATOM 0 HB3 GLU B 21 -15.976 12.226 0.125 1.00 63.44 H new ATOM 0 HG2 GLU B 21 -13.972 11.925 -1.995 1.00 63.44 H new ATOM 0 HG3 GLU B 21 -15.155 10.634 -2.073 1.00 63.44 H new TER 683 GLU B 21