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+ 180:sc= 0 (180deg=0) 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+ -149:sc= -0.0041 (180deg=-0.875) USER MOD Single : B 1 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.124) 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 16.136 0.229 3.779 1.00 11.00 N ATOM 2 CA GLU A 1 15.805 -0.942 2.985 1.00 43.05 C ATOM 3 C GLU A 1 14.711 -0.604 1.970 1.00 1.30 C ATOM 4 O GLU A 1 13.554 -0.412 2.340 1.00 31.30 O ATOM 5 CB GLU A 1 15.382 -2.109 3.879 1.00 2.00 C ATOM 6 CG GLU A 1 16.579 -2.993 4.232 1.00 1.34 C ATOM 7 CD GLU A 1 16.490 -3.488 5.677 1.00 31.43 C ATOM 8 OE1 GLU A 1 15.444 -4.086 6.008 1.00 61.33 O ATOM 9 OE2 GLU A 1 17.469 -3.256 6.418 1.00 32.03 O ATOM 0 H1 GLU A 1 16.880 -0.015 4.464 1.00 11.00 H new ATOM 0 H2 GLU A 1 16.476 0.987 3.154 1.00 11.00 H new ATOM 0 H3 GLU A 1 15.289 0.554 4.288 1.00 11.00 H new ATOM 0 HA GLU A 1 16.697 -1.250 2.439 1.00 43.05 H new ATOM 0 HB2 GLU A 1 14.927 -1.725 4.792 1.00 2.00 H new ATOM 0 HB3 GLU A 1 14.623 -2.704 3.371 1.00 2.00 H new ATOM 0 HG2 GLU A 1 16.618 -3.845 3.554 1.00 1.34 H new ATOM 0 HG3 GLU A 1 17.503 -2.432 4.093 1.00 1.34 H new ATOM 16 N ILE A 2 15.116 -0.542 0.710 1.00 22.33 N ATOM 17 CA ILE A 2 14.185 -0.231 -0.361 1.00 14.03 C ATOM 18 C ILE A 2 13.047 -1.253 -0.354 1.00 53.32 C ATOM 19 O ILE A 2 11.937 -0.955 -0.795 1.00 42.52 O ATOM 20 CB ILE A 2 14.920 -0.136 -1.699 1.00 41.22 C ATOM 21 CG1 ILE A 2 15.622 -1.455 -2.033 1.00 13.44 C ATOM 22 CG2 ILE A 2 15.888 1.048 -1.712 1.00 1.14 C ATOM 23 CD1 ILE A 2 16.152 -1.446 -3.468 1.00 54.31 C ATOM 0 H ILE A 2 16.077 -0.702 0.407 1.00 22.33 H new ATOM 0 HA ILE A 2 13.734 0.749 -0.202 1.00 14.03 H new ATOM 0 HB ILE A 2 14.183 0.044 -2.481 1.00 41.22 H new ATOM 0 HG12 ILE A 2 16.446 -1.619 -1.338 1.00 13.44 H new ATOM 0 HG13 ILE A 2 14.926 -2.284 -1.904 1.00 13.44 H new ATOM 0 HG21 ILE A 2 16.397 1.091 -2.675 1.00 1.14 H new ATOM 0 HG22 ILE A 2 15.334 1.973 -1.552 1.00 1.14 H new ATOM 0 HG23 ILE A 2 16.624 0.925 -0.918 1.00 1.14 H new ATOM 0 HD11 ILE A 2 16.646 -2.394 -3.679 1.00 54.31 H new ATOM 0 HD12 ILE A 2 15.323 -1.306 -4.161 1.00 54.31 H new ATOM 0 HD13 ILE A 2 16.866 -0.631 -3.587 1.00 54.31 H new ATOM 35 N ALA A 3 13.361 -2.437 0.149 1.00 44.51 N ATOM 36 CA ALA A 3 12.379 -3.506 0.218 1.00 34.45 C ATOM 37 C ALA A 3 11.354 -3.180 1.308 1.00 42.42 C ATOM 38 O ALA A 3 10.161 -3.423 1.135 1.00 65.34 O ATOM 39 CB ALA A 3 13.090 -4.838 0.466 1.00 75.23 C ATOM 0 H ALA A 3 14.282 -2.680 0.513 1.00 44.51 H new ATOM 0 HA ALA A 3 11.841 -3.595 -0.726 1.00 34.45 H new ATOM 0 HB1 ALA A 3 12.353 -5.640 0.518 1.00 75.23 H new ATOM 0 HB2 ALA A 3 13.786 -5.036 -0.349 1.00 75.23 H new ATOM 0 HB3 ALA A 3 13.638 -4.788 1.407 1.00 75.23 H new ATOM 45 N ALA A 4 11.858 -2.636 2.406 1.00 44.14 N ATOM 46 CA ALA A 4 11.002 -2.276 3.523 1.00 32.11 C ATOM 47 C ALA A 4 9.938 -1.284 3.045 1.00 5.20 C ATOM 48 O ALA A 4 8.743 -1.544 3.168 1.00 20.31 O ATOM 49 CB ALA A 4 11.857 -1.712 4.660 1.00 61.40 C ATOM 0 H ALA A 4 12.848 -2.436 2.546 1.00 44.14 H new ATOM 0 HA ALA A 4 10.484 -3.154 3.909 1.00 32.11 H new ATOM 0 HB1 ALA A 4 11.215 -1.442 5.498 1.00 61.40 H new ATOM 0 HB2 ALA A 4 12.577 -2.465 4.982 1.00 61.40 H new ATOM 0 HB3 ALA A 4 12.389 -0.827 4.311 1.00 61.40 H new ATOM 55 N LEU A 5 10.413 -0.168 2.511 1.00 1.41 N ATOM 56 CA LEU A 5 9.518 0.863 2.015 1.00 5.03 C ATOM 57 C LEU A 5 8.619 0.272 0.927 1.00 31.03 C ATOM 58 O LEU A 5 7.422 0.552 0.886 1.00 15.35 O ATOM 59 CB LEU A 5 10.313 2.088 1.558 1.00 10.33 C ATOM 60 CG LEU A 5 11.412 2.567 2.509 1.00 15.13 C ATOM 61 CD1 LEU A 5 12.734 2.763 1.764 1.00 33.32 C ATOM 62 CD2 LEU A 5 10.980 3.832 3.252 1.00 13.01 C ATOM 0 H LEU A 5 11.406 0.044 2.411 1.00 1.41 H new ATOM 0 HA LEU A 5 8.864 1.216 2.812 1.00 5.03 H new ATOM 0 HB2 LEU A 5 10.768 1.862 0.593 1.00 10.33 H new ATOM 0 HB3 LEU A 5 9.615 2.910 1.397 1.00 10.33 H new ATOM 0 HG LEU A 5 11.577 1.793 3.259 1.00 15.13 H new ATOM 0 HD11 LEU A 5 13.498 3.104 2.463 1.00 33.32 H new ATOM 0 HD12 LEU A 5 13.045 1.818 1.319 1.00 33.32 H new ATOM 0 HD13 LEU A 5 12.602 3.508 0.979 1.00 33.32 H new ATOM 0 HD21 LEU A 5 11.779 4.152 3.921 1.00 13.01 H new ATOM 0 HD22 LEU A 5 10.771 4.623 2.532 1.00 13.01 H new ATOM 0 HD23 LEU A 5 10.081 3.624 3.833 1.00 13.01 H new ATOM 74 N GLU A 6 9.231 -0.534 0.073 1.00 71.24 N ATOM 75 CA GLU A 6 8.502 -1.167 -1.013 1.00 60.41 C ATOM 76 C GLU A 6 7.326 -1.977 -0.461 1.00 55.43 C ATOM 77 O GLU A 6 6.251 -2.004 -1.060 1.00 43.22 O ATOM 78 CB GLU A 6 9.426 -2.048 -1.855 1.00 40.01 C ATOM 79 CG GLU A 6 8.697 -2.588 -3.087 1.00 12.35 C ATOM 80 CD GLU A 6 8.713 -4.118 -3.107 1.00 42.20 C ATOM 81 OE1 GLU A 6 8.187 -4.704 -2.136 1.00 12.31 O ATOM 82 OE2 GLU A 6 9.249 -4.668 -4.093 1.00 13.43 O ATOM 0 H GLU A 6 10.224 -0.764 0.111 1.00 71.24 H new ATOM 0 HA GLU A 6 8.108 -0.386 -1.663 1.00 60.41 H new ATOM 0 HB2 GLU A 6 10.298 -1.473 -2.167 1.00 40.01 H new ATOM 0 HB3 GLU A 6 9.792 -2.879 -1.251 1.00 40.01 H new ATOM 0 HG2 GLU A 6 7.667 -2.232 -3.090 1.00 12.35 H new ATOM 0 HG3 GLU A 6 9.170 -2.204 -3.991 1.00 12.35 H new ATOM 89 N LYS A 7 7.569 -2.616 0.673 1.00 11.30 N ATOM 90 CA LYS A 7 6.545 -3.424 1.313 1.00 52.15 C ATOM 91 C LYS A 7 5.467 -2.506 1.892 1.00 24.52 C ATOM 92 O LYS A 7 4.318 -2.916 2.052 1.00 32.13 O ATOM 93 CB LYS A 7 7.170 -4.366 2.343 1.00 42.02 C ATOM 94 CG LYS A 7 6.470 -5.727 2.338 1.00 13.10 C ATOM 95 CD LYS A 7 7.337 -6.792 3.012 1.00 13.04 C ATOM 96 CE LYS A 7 7.311 -8.100 2.221 1.00 44.51 C ATOM 97 NZ LYS A 7 6.445 -9.095 2.892 1.00 71.21 N ATOM 0 H LYS A 7 8.462 -2.591 1.166 1.00 11.30 H new ATOM 0 HA LYS A 7 6.057 -4.069 0.583 1.00 52.15 H new ATOM 0 HB2 LYS A 7 8.230 -4.497 2.125 1.00 42.02 H new ATOM 0 HB3 LYS A 7 7.102 -3.922 3.336 1.00 42.02 H new ATOM 0 HG2 LYS A 7 5.514 -5.650 2.856 1.00 13.10 H new ATOM 0 HG3 LYS A 7 6.254 -6.025 1.312 1.00 13.10 H new ATOM 0 HD2 LYS A 7 8.363 -6.433 3.094 1.00 13.04 H new ATOM 0 HD3 LYS A 7 6.979 -6.969 4.026 1.00 13.04 H new ATOM 0 HE2 LYS A 7 6.946 -7.914 1.211 1.00 44.51 H new ATOM 0 HE3 LYS A 7 8.323 -8.495 2.126 1.00 44.51 H new ATOM 0 HZ1 LYS A 7 6.439 -9.977 2.341 1.00 71.21 H new ATOM 0 HZ2 LYS A 7 6.810 -9.285 3.847 1.00 71.21 H new ATOM 0 HZ3 LYS A 7 5.476 -8.723 2.960 1.00 71.21 H new ATOM 111 N GLU A 8 5.875 -1.282 2.193 1.00 75.03 N ATOM 112 CA GLU A 8 4.958 -0.303 2.751 1.00 71.12 C ATOM 113 C GLU A 8 3.901 0.086 1.716 1.00 65.42 C ATOM 114 O GLU A 8 2.720 0.202 2.043 1.00 41.01 O ATOM 115 CB GLU A 8 5.712 0.930 3.254 1.00 63.14 C ATOM 116 CG GLU A 8 5.326 1.257 4.698 1.00 61.44 C ATOM 117 CD GLU A 8 6.117 2.459 5.218 1.00 13.31 C ATOM 118 OE1 GLU A 8 7.299 2.252 5.567 1.00 51.41 O ATOM 119 OE2 GLU A 8 5.522 3.557 5.255 1.00 73.03 O ATOM 0 H GLU A 8 6.829 -0.946 2.061 1.00 75.03 H new ATOM 0 HA GLU A 8 4.453 -0.754 3.605 1.00 71.12 H new ATOM 0 HB2 GLU A 8 6.786 0.755 3.192 1.00 63.14 H new ATOM 0 HB3 GLU A 8 5.491 1.783 2.612 1.00 63.14 H new ATOM 0 HG2 GLU A 8 4.258 1.468 4.754 1.00 61.44 H new ATOM 0 HG3 GLU A 8 5.513 0.391 5.333 1.00 61.44 H new ATOM 126 N ILE A 9 4.361 0.274 0.489 1.00 14.41 N ATOM 127 CA ILE A 9 3.470 0.648 -0.597 1.00 23.22 C ATOM 128 C ILE A 9 2.501 -0.504 -0.874 1.00 43.24 C ATOM 129 O ILE A 9 1.367 -0.279 -1.294 1.00 42.53 O ATOM 130 CB ILE A 9 4.273 1.085 -1.824 1.00 71.42 C ATOM 131 CG1 ILE A 9 4.595 -0.111 -2.722 1.00 2.45 C ATOM 132 CG2 ILE A 9 5.532 1.849 -1.410 1.00 50.53 C ATOM 133 CD1 ILE A 9 3.588 -0.224 -3.868 1.00 14.12 C ATOM 0 H ILE A 9 5.340 0.174 0.222 1.00 14.41 H new ATOM 0 HA ILE A 9 2.868 1.512 -0.316 1.00 23.22 H new ATOM 0 HB ILE A 9 3.660 1.770 -2.409 1.00 71.42 H new ATOM 0 HG12 ILE A 9 5.602 -0.006 -3.127 1.00 2.45 H new ATOM 0 HG13 ILE A 9 4.583 -1.027 -2.131 1.00 2.45 H new ATOM 0 HG21 ILE A 9 6.085 2.148 -2.300 1.00 50.53 H new ATOM 0 HG22 ILE A 9 5.249 2.736 -0.843 1.00 50.53 H new ATOM 0 HG23 ILE A 9 6.160 1.208 -0.791 1.00 50.53 H new ATOM 0 HD11 ILE A 9 3.840 -1.082 -4.491 1.00 14.12 H new ATOM 0 HD12 ILE A 9 2.586 -0.354 -3.460 1.00 14.12 H new ATOM 0 HD13 ILE A 9 3.620 0.684 -4.471 1.00 14.12 H new ATOM 145 N ALA A 10 2.984 -1.713 -0.627 1.00 71.53 N ATOM 146 CA ALA A 10 2.175 -2.901 -0.845 1.00 13.32 C ATOM 147 C ALA A 10 0.970 -2.871 0.098 1.00 3.03 C ATOM 148 O ALA A 10 -0.067 -3.463 -0.196 1.00 75.52 O ATOM 149 CB ALA A 10 3.037 -4.149 -0.651 1.00 2.35 C ATOM 0 H ALA A 10 3.925 -1.896 -0.278 1.00 71.53 H new ATOM 0 HA ALA A 10 1.794 -2.925 -1.866 1.00 13.32 H new ATOM 0 HB1 ALA A 10 2.430 -5.039 -0.815 1.00 2.35 H new ATOM 0 HB2 ALA A 10 3.862 -4.136 -1.364 1.00 2.35 H new ATOM 0 HB3 ALA A 10 3.435 -4.162 0.364 1.00 2.35 H new ATOM 155 N ALA A 11 1.148 -2.178 1.214 1.00 53.32 N ATOM 156 CA ALA A 11 0.090 -2.064 2.201 1.00 64.55 C ATOM 157 C ALA A 11 -0.976 -1.091 1.691 1.00 11.03 C ATOM 158 O ALA A 11 -2.169 -1.304 1.903 1.00 53.30 O ATOM 159 CB ALA A 11 0.684 -1.628 3.541 1.00 11.53 C ATOM 0 H ALA A 11 2.010 -1.690 1.455 1.00 53.32 H new ATOM 0 HA ALA A 11 -0.392 -3.029 2.358 1.00 64.55 H new ATOM 0 HB1 ALA A 11 -0.112 -1.543 4.281 1.00 11.53 H new ATOM 0 HB2 ALA A 11 1.412 -2.368 3.874 1.00 11.53 H new ATOM 0 HB3 ALA A 11 1.176 -0.662 3.424 1.00 11.53 H new ATOM 165 N LEU A 12 -0.505 -0.044 1.030 1.00 74.51 N ATOM 166 CA LEU A 12 -1.402 0.964 0.488 1.00 42.41 C ATOM 167 C LEU A 12 -1.941 0.487 -0.862 1.00 41.44 C ATOM 168 O LEU A 12 -2.976 0.964 -1.324 1.00 30.42 O ATOM 169 CB LEU A 12 -0.705 2.324 0.426 1.00 22.24 C ATOM 170 CG LEU A 12 -0.220 2.890 1.763 1.00 10.52 C ATOM 171 CD1 LEU A 12 -1.271 2.694 2.857 1.00 63.15 C ATOM 172 CD2 LEU A 12 1.133 2.290 2.154 1.00 41.43 C ATOM 0 H LEU A 12 0.485 0.129 0.857 1.00 74.51 H new ATOM 0 HA LEU A 12 -2.261 1.102 1.144 1.00 42.41 H new ATOM 0 HB2 LEU A 12 0.151 2.241 -0.243 1.00 22.24 H new ATOM 0 HB3 LEU A 12 -1.392 3.042 -0.022 1.00 22.24 H new ATOM 0 HG LEU A 12 -0.075 3.964 1.646 1.00 10.52 H new ATOM 0 HD11 LEU A 12 -0.900 3.105 3.796 1.00 63.15 H new ATOM 0 HD12 LEU A 12 -2.190 3.207 2.574 1.00 63.15 H new ATOM 0 HD13 LEU A 12 -1.473 1.630 2.981 1.00 63.15 H new ATOM 0 HD21 LEU A 12 1.455 2.709 3.107 1.00 41.43 H new ATOM 0 HD22 LEU A 12 1.038 1.208 2.246 1.00 41.43 H new ATOM 0 HD23 LEU A 12 1.871 2.525 1.387 1.00 41.43 H new ATOM 184 N GLU A 13 -1.214 -0.447 -1.457 1.00 42.34 N ATOM 185 CA GLU A 13 -1.607 -0.993 -2.745 1.00 3.44 C ATOM 186 C GLU A 13 -2.833 -1.894 -2.589 1.00 23.54 C ATOM 187 O GLU A 13 -3.708 -1.914 -3.453 1.00 42.04 O ATOM 188 CB GLU A 13 -0.448 -1.753 -3.395 1.00 35.42 C ATOM 189 CG GLU A 13 -0.261 -1.325 -4.852 1.00 3.54 C ATOM 190 CD GLU A 13 -0.366 -2.527 -5.793 1.00 11.53 C ATOM 191 OE1 GLU A 13 -1.512 -2.974 -6.018 1.00 13.34 O ATOM 192 OE2 GLU A 13 0.702 -2.972 -6.267 1.00 10.12 O ATOM 0 H GLU A 13 -0.355 -0.840 -1.071 1.00 42.34 H new ATOM 0 HA GLU A 13 -1.871 -0.165 -3.403 1.00 3.44 H new ATOM 0 HB2 GLU A 13 0.470 -1.569 -2.837 1.00 35.42 H new ATOM 0 HB3 GLU A 13 -0.640 -2.825 -3.349 1.00 35.42 H new ATOM 0 HG2 GLU A 13 -1.015 -0.584 -5.117 1.00 3.54 H new ATOM 0 HG3 GLU A 13 0.711 -0.848 -4.973 1.00 3.54 H new ATOM 199 N LYS A 14 -2.859 -2.617 -1.478 1.00 43.34 N ATOM 200 CA LYS A 14 -3.964 -3.519 -1.197 1.00 53.32 C ATOM 201 C LYS A 14 -5.173 -2.705 -0.734 1.00 20.35 C ATOM 202 O LYS A 14 -6.315 -3.112 -0.938 1.00 72.34 O ATOM 203 CB LYS A 14 -3.533 -4.602 -0.206 1.00 14.12 C ATOM 204 CG LYS A 14 -4.153 -5.953 -0.568 1.00 13.43 C ATOM 205 CD LYS A 14 -3.111 -7.071 -0.491 1.00 23.12 C ATOM 206 CE LYS A 14 -3.694 -8.319 0.175 1.00 24.51 C ATOM 207 NZ LYS A 14 -2.614 -9.257 0.554 1.00 14.24 N ATOM 0 H LYS A 14 -2.133 -2.596 -0.762 1.00 43.34 H new ATOM 0 HA LYS A 14 -4.264 -4.050 -2.101 1.00 53.32 H new ATOM 0 HB2 LYS A 14 -2.446 -4.686 -0.203 1.00 14.12 H new ATOM 0 HB3 LYS A 14 -3.834 -4.318 0.802 1.00 14.12 H new ATOM 0 HG2 LYS A 14 -4.978 -6.172 0.110 1.00 13.43 H new ATOM 0 HG3 LYS A 14 -4.570 -5.908 -1.574 1.00 13.43 H new ATOM 0 HD2 LYS A 14 -2.763 -7.319 -1.494 1.00 23.12 H new ATOM 0 HD3 LYS A 14 -2.243 -6.726 0.071 1.00 23.12 H new ATOM 0 HE2 LYS A 14 -4.263 -8.034 1.060 1.00 24.51 H new ATOM 0 HE3 LYS A 14 -4.389 -8.811 -0.506 1.00 24.51 H new ATOM 0 HZ1 LYS A 14 -3.027 -10.098 1.005 1.00 14.24 H new ATOM 0 HZ2 LYS A 14 -2.088 -9.543 -0.296 1.00 14.24 H new ATOM 0 HZ3 LYS A 14 -1.967 -8.790 1.221 1.00 14.24 H new ATOM 221 N GLU A 15 -4.881 -1.569 -0.116 1.00 42.20 N ATOM 222 CA GLU A 15 -5.931 -0.696 0.379 1.00 14.25 C ATOM 223 C GLU A 15 -6.702 -0.077 -0.788 1.00 42.35 C ATOM 224 O GLU A 15 -7.925 -0.192 -0.860 1.00 51.12 O ATOM 225 CB GLU A 15 -5.356 0.390 1.291 1.00 2.45 C ATOM 226 CG GLU A 15 -6.311 0.697 2.447 1.00 15.45 C ATOM 227 CD GLU A 15 -5.860 -0.001 3.731 1.00 25.13 C ATOM 228 OE1 GLU A 15 -4.641 0.041 4.003 1.00 72.23 O ATOM 229 OE2 GLU A 15 -6.746 -0.563 4.412 1.00 73.02 O ATOM 0 H GLU A 15 -3.933 -1.234 0.053 1.00 42.20 H new ATOM 0 HA GLU A 15 -6.624 -1.294 0.971 1.00 14.25 H new ATOM 0 HB2 GLU A 15 -4.393 0.066 1.686 1.00 2.45 H new ATOM 0 HB3 GLU A 15 -5.175 1.297 0.714 1.00 2.45 H new ATOM 0 HG2 GLU A 15 -6.355 1.774 2.611 1.00 15.45 H new ATOM 0 HG3 GLU A 15 -7.319 0.372 2.187 1.00 15.45 H new ATOM 236 N ILE A 16 -5.956 0.565 -1.676 1.00 4.21 N ATOM 237 CA ILE A 16 -6.554 1.201 -2.837 1.00 62.34 C ATOM 238 C ILE A 16 -7.259 0.141 -3.687 1.00 52.23 C ATOM 239 O ILE A 16 -8.205 0.448 -4.409 1.00 71.43 O ATOM 240 CB ILE A 16 -5.506 2.008 -3.605 1.00 40.54 C ATOM 241 CG1 ILE A 16 -4.350 1.115 -4.059 1.00 71.21 C ATOM 242 CG2 ILE A 16 -5.019 3.200 -2.778 1.00 41.03 C ATOM 243 CD1 ILE A 16 -4.505 0.723 -5.530 1.00 31.11 C ATOM 0 H ILE A 16 -4.942 0.658 -1.614 1.00 4.21 H new ATOM 0 HA ILE A 16 -7.313 1.920 -2.529 1.00 62.34 H new ATOM 0 HB ILE A 16 -5.975 2.409 -4.504 1.00 40.54 H new ATOM 0 HG12 ILE A 16 -3.404 1.638 -3.916 1.00 71.21 H new ATOM 0 HG13 ILE A 16 -4.315 0.217 -3.441 1.00 71.21 H new ATOM 0 HG21 ILE A 16 -4.275 3.757 -3.347 1.00 41.03 H new ATOM 0 HG22 ILE A 16 -5.862 3.851 -2.547 1.00 41.03 H new ATOM 0 HG23 ILE A 16 -4.573 2.841 -1.850 1.00 41.03 H new ATOM 0 HD11 ILE A 16 -3.670 0.088 -5.827 1.00 31.11 H new ATOM 0 HD12 ILE A 16 -5.440 0.179 -5.665 1.00 31.11 H new ATOM 0 HD13 ILE A 16 -4.515 1.622 -6.147 1.00 31.11 H new ATOM 255 N ALA A 17 -6.768 -1.084 -3.574 1.00 24.01 N ATOM 256 CA ALA A 17 -7.338 -2.191 -4.323 1.00 61.35 C ATOM 257 C ALA A 17 -8.850 -2.232 -4.092 1.00 70.11 C ATOM 258 O ALA A 17 -9.615 -2.525 -5.010 1.00 72.10 O ATOM 259 CB ALA A 17 -6.651 -3.494 -3.912 1.00 50.34 C ATOM 0 H ALA A 17 -5.981 -1.335 -2.975 1.00 24.01 H new ATOM 0 HA ALA A 17 -7.170 -2.057 -5.392 1.00 61.35 H new ATOM 0 HB1 ALA A 17 -7.079 -4.324 -4.474 1.00 50.34 H new ATOM 0 HB2 ALA A 17 -5.584 -3.425 -4.123 1.00 50.34 H new ATOM 0 HB3 ALA A 17 -6.800 -3.663 -2.846 1.00 50.34 H new ATOM 265 N ALA A 18 -9.237 -1.934 -2.860 1.00 62.25 N ATOM 266 CA ALA A 18 -10.643 -1.934 -2.497 1.00 72.41 C ATOM 267 C ALA A 18 -11.339 -0.746 -3.167 1.00 4.11 C ATOM 268 O ALA A 18 -12.362 -0.914 -3.828 1.00 2.43 O ATOM 269 CB ALA A 18 -10.777 -1.904 -0.972 1.00 73.04 C ATOM 0 H ALA A 18 -8.601 -1.691 -2.101 1.00 62.25 H new ATOM 0 HA ALA A 18 -11.130 -2.843 -2.850 1.00 72.41 H new ATOM 0 HB1 ALA A 18 -11.832 -1.904 -0.699 1.00 73.04 H new ATOM 0 HB2 ALA A 18 -10.292 -2.783 -0.547 1.00 73.04 H new ATOM 0 HB3 ALA A 18 -10.302 -1.004 -0.583 1.00 73.04 H new ATOM 275 N LEU A 19 -10.755 0.427 -2.972 1.00 21.04 N ATOM 276 CA LEU A 19 -11.304 1.641 -3.549 1.00 32.13 C ATOM 277 C LEU A 19 -11.463 1.457 -5.059 1.00 71.30 C ATOM 278 O LEU A 19 -12.321 2.085 -5.678 1.00 72.13 O ATOM 279 CB LEU A 19 -10.451 2.852 -3.164 1.00 44.34 C ATOM 280 CG LEU A 19 -9.726 3.554 -4.314 1.00 11.02 C ATOM 281 CD1 LEU A 19 -10.633 4.588 -4.984 1.00 41.23 C ATOM 282 CD2 LEU A 19 -8.409 4.171 -3.836 1.00 70.14 C ATOM 0 H LEU A 19 -9.907 0.562 -2.422 1.00 21.04 H new ATOM 0 HA LEU A 19 -12.297 1.838 -3.145 1.00 32.13 H new ATOM 0 HB2 LEU A 19 -11.092 3.580 -2.667 1.00 44.34 H new ATOM 0 HB3 LEU A 19 -9.708 2.531 -2.434 1.00 44.34 H new ATOM 0 HG LEU A 19 -9.477 2.807 -5.068 1.00 11.02 H new ATOM 0 HD11 LEU A 19 -10.093 5.072 -5.798 1.00 41.23 H new ATOM 0 HD12 LEU A 19 -11.519 4.092 -5.381 1.00 41.23 H new ATOM 0 HD13 LEU A 19 -10.934 5.337 -4.252 1.00 41.23 H new ATOM 0 HD21 LEU A 19 -7.913 4.664 -4.672 1.00 70.14 H new ATOM 0 HD22 LEU A 19 -8.612 4.902 -3.053 1.00 70.14 H new ATOM 0 HD23 LEU A 19 -7.762 3.387 -3.442 1.00 70.14 H new ATOM 294 N GLU A 20 -10.624 0.591 -5.609 1.00 12.14 N ATOM 295 CA GLU A 20 -10.661 0.316 -7.035 1.00 73.25 C ATOM 296 C GLU A 20 -11.940 -0.443 -7.397 1.00 13.14 C ATOM 297 O GLU A 20 -12.733 0.024 -8.214 1.00 0.21 O ATOM 298 CB GLU A 20 -9.420 -0.461 -7.476 1.00 4.15 C ATOM 299 CG GLU A 20 -8.475 0.427 -8.289 1.00 61.10 C ATOM 300 CD GLU A 20 -7.052 -0.134 -8.281 1.00 61.12 C ATOM 301 OE1 GLU A 20 -6.921 -1.354 -8.518 1.00 71.45 O ATOM 302 OE2 GLU A 20 -6.126 0.671 -8.038 1.00 64.50 O ATOM 0 H GLU A 20 -9.915 0.071 -5.093 1.00 12.14 H new ATOM 0 HA GLU A 20 -10.663 1.267 -7.568 1.00 73.25 H new ATOM 0 HB2 GLU A 20 -8.898 -0.847 -6.600 1.00 4.15 H new ATOM 0 HB3 GLU A 20 -9.719 -1.322 -8.074 1.00 4.15 H new ATOM 0 HG2 GLU A 20 -8.834 0.502 -9.315 1.00 61.10 H new ATOM 0 HG3 GLU A 20 -8.474 1.436 -7.877 1.00 61.10 H new ATOM 309 N LYS A 21 -12.101 -1.599 -6.770 1.00 53.25 N ATOM 310 CA LYS A 21 -13.270 -2.426 -7.015 1.00 53.12 C ATOM 311 C LYS A 21 -13.188 -3.011 -8.426 1.00 43.44 C ATOM 312 O LYS A 21 -13.926 -2.597 -9.320 1.00 3.25 O ATOM 313 CB LYS A 21 -14.552 -1.633 -6.753 1.00 4.21 C ATOM 314 CG LYS A 21 -15.161 -2.009 -5.400 1.00 15.41 C ATOM 315 CD LYS A 21 -16.447 -1.222 -5.141 1.00 30.24 C ATOM 316 CE LYS A 21 -16.951 -1.450 -3.714 1.00 15.33 C ATOM 317 NZ LYS A 21 -18.117 -2.361 -3.716 1.00 1.33 N ATOM 0 H LYS A 21 -11.441 -1.982 -6.093 1.00 53.25 H new ATOM 0 HA LYS A 21 -13.294 -3.266 -6.321 1.00 53.12 H new ATOM 0 HB2 LYS A 21 -14.334 -0.565 -6.774 1.00 4.21 H new ATOM 0 HB3 LYS A 21 -15.273 -1.827 -7.547 1.00 4.21 H new ATOM 0 HG2 LYS A 21 -15.373 -3.078 -5.377 1.00 15.41 H new ATOM 0 HG3 LYS A 21 -14.442 -1.810 -4.605 1.00 15.41 H new ATOM 0 HD2 LYS A 21 -16.266 -0.159 -5.301 1.00 30.24 H new ATOM 0 HD3 LYS A 21 -17.213 -1.526 -5.854 1.00 30.24 H new ATOM 0 HE2 LYS A 21 -16.153 -1.872 -3.103 1.00 15.33 H new ATOM 0 HE3 LYS A 21 -17.227 -0.497 -3.263 1.00 15.33 H new ATOM 0 HZ1 LYS A 21 -18.447 -2.505 -2.740 1.00 1.33 H new ATOM 0 HZ2 LYS A 21 -18.883 -1.943 -4.282 1.00 1.33 H new ATOM 0 HZ3 LYS A 21 -17.842 -3.276 -4.127 1.00 1.33 H new TER 331 LYS A 21 ATOM 332 N LYS B 1 14.948 3.889 -4.416 1.00 32.43 N ATOM 333 CA LYS B 1 15.508 4.829 -3.459 1.00 71.22 C ATOM 334 C LYS B 1 14.526 5.016 -2.301 1.00 73.41 C ATOM 335 O LYS B 1 13.317 5.088 -2.513 1.00 62.42 O ATOM 336 CB LYS B 1 15.896 6.135 -4.154 1.00 43.30 C ATOM 337 CG LYS B 1 17.356 6.494 -3.871 1.00 23.43 C ATOM 338 CD LYS B 1 17.508 7.991 -3.593 1.00 14.24 C ATOM 339 CE LYS B 1 18.117 8.234 -2.210 1.00 45.21 C ATOM 340 NZ LYS B 1 17.691 9.547 -1.678 1.00 52.35 N ATOM 0 H1 LYS B 1 15.718 3.364 -4.878 1.00 32.43 H new ATOM 0 H2 LYS B 1 14.321 3.222 -3.922 1.00 32.43 H new ATOM 0 H3 LYS B 1 14.404 4.408 -5.134 1.00 32.43 H new ATOM 0 HA LYS B 1 16.432 4.436 -3.034 1.00 71.22 H new ATOM 0 HB2 LYS B 1 15.743 6.038 -5.229 1.00 43.30 H new ATOM 0 HB3 LYS B 1 15.247 6.940 -3.811 1.00 43.30 H new ATOM 0 HG2 LYS B 1 17.715 5.923 -3.015 1.00 23.43 H new ATOM 0 HG3 LYS B 1 17.975 6.214 -4.723 1.00 23.43 H new ATOM 0 HD2 LYS B 1 18.140 8.444 -4.357 1.00 14.24 H new ATOM 0 HD3 LYS B 1 16.534 8.477 -3.656 1.00 14.24 H new ATOM 0 HE2 LYS B 1 17.810 7.442 -1.527 1.00 45.21 H new ATOM 0 HE3 LYS B 1 19.204 8.197 -2.274 1.00 45.21 H new ATOM 0 HZ1 LYS B 1 18.377 9.873 -0.967 1.00 52.35 H new ATOM 0 HZ2 LYS B 1 17.643 10.237 -2.455 1.00 52.35 H new ATOM 0 HZ3 LYS B 1 16.753 9.455 -1.238 1.00 52.35 H new ATOM 354 N ILE B 2 15.082 5.091 -1.101 1.00 54.10 N ATOM 355 CA ILE B 2 14.270 5.269 0.091 1.00 4.54 C ATOM 356 C ILE B 2 13.345 6.472 -0.102 1.00 51.43 C ATOM 357 O ILE B 2 12.185 6.439 0.305 1.00 72.22 O ATOM 358 CB ILE B 2 15.157 5.369 1.334 1.00 53.45 C ATOM 359 CG1 ILE B 2 15.995 6.649 1.308 1.00 50.44 C ATOM 360 CG2 ILE B 2 16.026 4.118 1.489 1.00 33.45 C ATOM 361 CD1 ILE B 2 16.657 6.899 2.664 1.00 71.04 C ATOM 0 H ILE B 2 16.086 5.032 -0.928 1.00 54.10 H new ATOM 0 HA ILE B 2 13.633 4.399 0.251 1.00 4.54 H new ATOM 0 HB ILE B 2 14.512 5.424 2.211 1.00 53.45 H new ATOM 0 HG12 ILE B 2 16.760 6.572 0.535 1.00 50.44 H new ATOM 0 HG13 ILE B 2 15.362 7.497 1.047 1.00 50.44 H new ATOM 0 HG21 ILE B 2 16.647 4.214 2.380 1.00 33.45 H new ATOM 0 HG22 ILE B 2 15.387 3.241 1.585 1.00 33.45 H new ATOM 0 HG23 ILE B 2 16.664 4.007 0.612 1.00 33.45 H new ATOM 0 HD11 ILE B 2 17.246 7.815 2.618 1.00 71.04 H new ATOM 0 HD12 ILE B 2 15.889 7.000 3.431 1.00 71.04 H new ATOM 0 HD13 ILE B 2 17.308 6.061 2.911 1.00 71.04 H new ATOM 373 N ALA B 3 13.893 7.505 -0.724 1.00 12.41 N ATOM 374 CA ALA B 3 13.132 8.717 -0.977 1.00 32.51 C ATOM 375 C ALA B 3 12.099 8.445 -2.072 1.00 51.01 C ATOM 376 O ALA B 3 11.044 9.077 -2.107 1.00 33.02 O ATOM 377 CB ALA B 3 14.087 9.854 -1.345 1.00 25.20 C ATOM 0 H ALA B 3 14.856 7.528 -1.061 1.00 12.41 H new ATOM 0 HA ALA B 3 12.591 9.024 -0.082 1.00 32.51 H new ATOM 0 HB1 ALA B 3 13.515 10.762 -1.535 1.00 25.20 H new ATOM 0 HB2 ALA B 3 14.781 10.027 -0.522 1.00 25.20 H new ATOM 0 HB3 ALA B 3 14.646 9.584 -2.241 1.00 25.20 H new ATOM 383 N ALA B 4 12.438 7.504 -2.941 1.00 14.41 N ATOM 384 CA ALA B 4 11.554 7.142 -4.035 1.00 71.34 C ATOM 385 C ALA B 4 10.266 6.541 -3.467 1.00 11.24 C ATOM 386 O ALA B 4 9.172 7.023 -3.756 1.00 33.23 O ATOM 387 CB ALA B 4 12.277 6.180 -4.980 1.00 1.23 C ATOM 0 H ALA B 4 13.313 6.981 -2.909 1.00 14.41 H new ATOM 0 HA ALA B 4 11.280 8.024 -4.614 1.00 71.34 H new ATOM 0 HB1 ALA B 4 11.613 5.909 -5.801 1.00 1.23 H new ATOM 0 HB2 ALA B 4 13.169 6.663 -5.379 1.00 1.23 H new ATOM 0 HB3 ALA B 4 12.565 5.282 -4.434 1.00 1.23 H new ATOM 393 N LEU B 5 10.439 5.498 -2.670 1.00 64.23 N ATOM 394 CA LEU B 5 9.304 4.826 -2.058 1.00 50.44 C ATOM 395 C LEU B 5 8.457 5.852 -1.304 1.00 5.01 C ATOM 396 O LEU B 5 7.233 5.743 -1.266 1.00 31.52 O ATOM 397 CB LEU B 5 9.778 3.660 -1.188 1.00 70.42 C ATOM 398 CG LEU B 5 10.346 2.452 -1.937 1.00 32.24 C ATOM 399 CD1 LEU B 5 9.579 2.202 -3.237 1.00 25.24 C ATOM 400 CD2 LEU B 5 11.848 2.616 -2.181 1.00 25.14 C ATOM 0 H LEU B 5 11.348 5.101 -2.433 1.00 64.23 H new ATOM 0 HA LEU B 5 8.664 4.384 -2.822 1.00 50.44 H new ATOM 0 HB2 LEU B 5 10.541 4.030 -0.504 1.00 70.42 H new ATOM 0 HB3 LEU B 5 8.940 3.323 -0.578 1.00 70.42 H new ATOM 0 HG LEU B 5 10.215 1.569 -1.311 1.00 32.24 H new ATOM 0 HD11 LEU B 5 10.003 1.338 -3.749 1.00 25.24 H new ATOM 0 HD12 LEU B 5 8.530 2.010 -3.010 1.00 25.24 H new ATOM 0 HD13 LEU B 5 9.656 3.079 -3.880 1.00 25.24 H new ATOM 0 HD21 LEU B 5 12.227 1.744 -2.715 1.00 25.14 H new ATOM 0 HD22 LEU B 5 12.024 3.511 -2.777 1.00 25.14 H new ATOM 0 HD23 LEU B 5 12.364 2.709 -1.225 1.00 25.14 H new ATOM 412 N LYS B 6 9.142 6.825 -0.721 1.00 72.03 N ATOM 413 CA LYS B 6 8.467 7.870 0.030 1.00 3.23 C ATOM 414 C LYS B 6 7.394 8.513 -0.850 1.00 15.33 C ATOM 415 O LYS B 6 6.360 8.956 -0.352 1.00 63.21 O ATOM 416 CB LYS B 6 9.482 8.867 0.591 1.00 61.11 C ATOM 417 CG LYS B 6 9.721 8.626 2.083 1.00 33.34 C ATOM 418 CD LYS B 6 9.125 9.757 2.924 1.00 71.25 C ATOM 419 CE LYS B 6 8.905 9.308 4.370 1.00 31.22 C ATOM 420 NZ LYS B 6 9.139 10.434 5.303 1.00 45.30 N ATOM 0 H LYS B 6 10.158 6.912 -0.754 1.00 72.03 H new ATOM 0 HA LYS B 6 7.957 7.448 0.896 1.00 3.23 H new ATOM 0 HB2 LYS B 6 10.423 8.777 0.049 1.00 61.11 H new ATOM 0 HB3 LYS B 6 9.122 9.884 0.436 1.00 61.11 H new ATOM 0 HG2 LYS B 6 9.276 7.676 2.377 1.00 33.34 H new ATOM 0 HG3 LYS B 6 10.791 8.550 2.276 1.00 33.34 H new ATOM 0 HD2 LYS B 6 9.791 10.619 2.905 1.00 71.25 H new ATOM 0 HD3 LYS B 6 8.177 10.077 2.491 1.00 71.25 H new ATOM 0 HE2 LYS B 6 7.888 8.933 4.490 1.00 31.22 H new ATOM 0 HE3 LYS B 6 9.578 8.485 4.608 1.00 31.22 H new ATOM 0 HZ1 LYS B 6 8.986 10.113 6.280 1.00 45.30 H new ATOM 0 HZ2 LYS B 6 10.117 10.773 5.199 1.00 45.30 H new ATOM 0 HZ3 LYS B 6 8.479 11.208 5.085 1.00 45.30 H new ATOM 434 N GLU B 7 7.677 8.546 -2.144 1.00 21.31 N ATOM 435 CA GLU B 7 6.750 9.128 -3.099 1.00 73.32 C ATOM 436 C GLU B 7 5.612 8.149 -3.398 1.00 33.32 C ATOM 437 O GLU B 7 4.486 8.566 -3.668 1.00 64.31 O ATOM 438 CB GLU B 7 7.471 9.538 -4.384 1.00 34.42 C ATOM 439 CG GLU B 7 8.204 10.868 -4.200 1.00 11.25 C ATOM 440 CD GLU B 7 8.657 11.437 -5.546 1.00 21.04 C ATOM 441 OE1 GLU B 7 9.131 10.628 -6.372 1.00 42.22 O ATOM 442 OE2 GLU B 7 8.518 12.667 -5.718 1.00 41.15 O ATOM 0 H GLU B 7 8.536 8.179 -2.553 1.00 21.31 H new ATOM 0 HA GLU B 7 6.323 10.029 -2.658 1.00 73.32 H new ATOM 0 HB2 GLU B 7 8.182 8.763 -4.669 1.00 34.42 H new ATOM 0 HB3 GLU B 7 6.751 9.625 -5.198 1.00 34.42 H new ATOM 0 HG2 GLU B 7 7.549 11.582 -3.702 1.00 11.25 H new ATOM 0 HG3 GLU B 7 9.069 10.724 -3.553 1.00 11.25 H new ATOM 449 N LYS B 8 5.944 6.869 -3.339 1.00 43.31 N ATOM 450 CA LYS B 8 4.965 5.828 -3.600 1.00 44.34 C ATOM 451 C LYS B 8 3.949 5.792 -2.457 1.00 73.54 C ATOM 452 O LYS B 8 2.744 5.892 -2.688 1.00 44.42 O ATOM 453 CB LYS B 8 5.660 4.487 -3.848 1.00 20.45 C ATOM 454 CG LYS B 8 6.194 4.403 -5.279 1.00 32.24 C ATOM 455 CD LYS B 8 5.060 4.144 -6.273 1.00 13.42 C ATOM 456 CE LYS B 8 5.150 2.730 -6.850 1.00 64.31 C ATOM 457 NZ LYS B 8 3.798 2.147 -7.002 1.00 42.34 N ATOM 0 H LYS B 8 6.879 6.528 -3.114 1.00 43.31 H new ATOM 0 HA LYS B 8 4.411 6.047 -4.513 1.00 44.34 H new ATOM 0 HB2 LYS B 8 6.481 4.363 -3.142 1.00 20.45 H new ATOM 0 HB3 LYS B 8 4.959 3.672 -3.669 1.00 20.45 H new ATOM 0 HG2 LYS B 8 6.703 5.332 -5.536 1.00 32.24 H new ATOM 0 HG3 LYS B 8 6.933 3.605 -5.349 1.00 32.24 H new ATOM 0 HD2 LYS B 8 4.099 4.278 -5.777 1.00 13.42 H new ATOM 0 HD3 LYS B 8 5.106 4.874 -7.081 1.00 13.42 H new ATOM 0 HE2 LYS B 8 5.652 2.756 -7.817 1.00 64.31 H new ATOM 0 HE3 LYS B 8 5.753 2.101 -6.195 1.00 64.31 H new ATOM 0 HZ1 LYS B 8 3.876 1.187 -7.395 1.00 42.34 H new ATOM 0 HZ2 LYS B 8 3.332 2.104 -6.073 1.00 42.34 H new ATOM 0 HZ3 LYS B 8 3.235 2.739 -7.645 1.00 42.34 H new ATOM 471 N ILE B 9 4.471 5.649 -1.247 1.00 54.04 N ATOM 472 CA ILE B 9 3.624 5.599 -0.068 1.00 2.42 C ATOM 473 C ILE B 9 2.756 6.858 -0.015 1.00 4.03 C ATOM 474 O ILE B 9 1.583 6.791 0.350 1.00 31.21 O ATOM 475 CB ILE B 9 4.469 5.380 1.189 1.00 72.01 C ATOM 476 CG1 ILE B 9 5.433 6.548 1.412 1.00 61.31 C ATOM 477 CG2 ILE B 9 5.199 4.037 1.132 1.00 54.53 C ATOM 478 CD1 ILE B 9 4.848 7.560 2.399 1.00 11.21 C ATOM 0 H ILE B 9 5.470 5.566 -1.058 1.00 54.04 H new ATOM 0 HA ILE B 9 2.946 4.747 -0.121 1.00 2.42 H new ATOM 0 HB ILE B 9 3.800 5.346 2.049 1.00 72.01 H new ATOM 0 HG12 ILE B 9 6.384 6.173 1.791 1.00 61.31 H new ATOM 0 HG13 ILE B 9 5.641 7.040 0.462 1.00 61.31 H new ATOM 0 HG21 ILE B 9 5.792 3.907 2.037 1.00 54.53 H new ATOM 0 HG22 ILE B 9 4.470 3.230 1.056 1.00 54.53 H new ATOM 0 HG23 ILE B 9 5.855 4.016 0.262 1.00 54.53 H new ATOM 0 HD11 ILE B 9 5.552 8.380 2.540 1.00 11.21 H new ATOM 0 HD12 ILE B 9 3.910 7.951 2.006 1.00 11.21 H new ATOM 0 HD13 ILE B 9 4.664 7.071 3.356 1.00 11.21 H new ATOM 490 N ALA B 10 3.367 7.975 -0.382 1.00 65.25 N ATOM 491 CA ALA B 10 2.664 9.247 -0.381 1.00 45.11 C ATOM 492 C ALA B 10 1.631 9.254 -1.508 1.00 75.12 C ATOM 493 O ALA B 10 0.597 9.914 -1.404 1.00 55.41 O ATOM 494 CB ALA B 10 3.674 10.388 -0.507 1.00 3.42 C ATOM 0 H ALA B 10 4.341 8.026 -0.682 1.00 65.25 H new ATOM 0 HA ALA B 10 2.128 9.389 0.557 1.00 45.11 H new ATOM 0 HB1 ALA B 10 3.147 11.342 -0.506 1.00 3.42 H new ATOM 0 HB2 ALA B 10 4.367 10.355 0.334 1.00 3.42 H new ATOM 0 HB3 ALA B 10 4.229 10.281 -1.439 1.00 3.42 H new ATOM 500 N ALA B 11 1.944 8.514 -2.561 1.00 14.21 N ATOM 501 CA ALA B 11 1.056 8.428 -3.708 1.00 12.52 C ATOM 502 C ALA B 11 -0.274 7.810 -3.272 1.00 3.32 C ATOM 503 O ALA B 11 -1.310 8.473 -3.300 1.00 12.53 O ATOM 504 CB ALA B 11 1.734 7.627 -4.820 1.00 44.41 C ATOM 0 H ALA B 11 2.801 7.968 -2.644 1.00 14.21 H new ATOM 0 HA ALA B 11 0.844 9.421 -4.105 1.00 12.52 H new ATOM 0 HB1 ALA B 11 1.068 7.563 -5.680 1.00 44.41 H new ATOM 0 HB2 ALA B 11 2.659 8.123 -5.114 1.00 44.41 H new ATOM 0 HB3 ALA B 11 1.959 6.623 -4.460 1.00 44.41 H new ATOM 510 N LEU B 12 -0.202 6.547 -2.879 1.00 42.12 N ATOM 511 CA LEU B 12 -1.388 5.831 -2.438 1.00 11.44 C ATOM 512 C LEU B 12 -2.077 6.630 -1.330 1.00 5.15 C ATOM 513 O LEU B 12 -3.304 6.673 -1.261 1.00 61.21 O ATOM 514 CB LEU B 12 -1.030 4.400 -2.032 1.00 41.43 C ATOM 515 CG LEU B 12 -0.304 3.566 -3.090 1.00 2.10 C ATOM 516 CD1 LEU B 12 -0.793 3.916 -4.496 1.00 51.44 C ATOM 517 CD2 LEU B 12 1.213 3.713 -2.958 1.00 11.43 C ATOM 0 H LEU B 12 0.659 6.001 -2.857 1.00 42.12 H new ATOM 0 HA LEU B 12 -2.102 5.736 -3.256 1.00 11.44 H new ATOM 0 HB2 LEU B 12 -0.406 4.442 -1.139 1.00 41.43 H new ATOM 0 HB3 LEU B 12 -1.948 3.881 -1.755 1.00 41.43 H new ATOM 0 HG LEU B 12 -0.542 2.516 -2.919 1.00 2.10 H new ATOM 0 HD11 LEU B 12 -0.261 3.309 -5.228 1.00 51.44 H new ATOM 0 HD12 LEU B 12 -1.862 3.718 -4.569 1.00 51.44 H new ATOM 0 HD13 LEU B 12 -0.605 4.971 -4.694 1.00 51.44 H new ATOM 0 HD21 LEU B 12 1.705 3.110 -3.722 1.00 11.43 H new ATOM 0 HD22 LEU B 12 1.490 4.759 -3.088 1.00 11.43 H new ATOM 0 HD23 LEU B 12 1.527 3.374 -1.971 1.00 11.43 H new ATOM 529 N LYS B 13 -1.256 7.244 -0.489 1.00 63.51 N ATOM 530 CA LYS B 13 -1.771 8.039 0.613 1.00 63.11 C ATOM 531 C LYS B 13 -2.788 9.049 0.076 1.00 65.41 C ATOM 532 O LYS B 13 -3.739 9.407 0.770 1.00 10.21 O ATOM 533 CB LYS B 13 -0.623 8.679 1.394 1.00 1.03 C ATOM 534 CG LYS B 13 -1.131 9.326 2.684 1.00 15.32 C ATOM 535 CD LYS B 13 -0.020 10.121 3.373 1.00 35.13 C ATOM 536 CE LYS B 13 -0.375 10.407 4.833 1.00 11.33 C ATOM 537 NZ LYS B 13 -0.132 11.830 5.157 1.00 35.34 N ATOM 0 H LYS B 13 -0.238 7.207 -0.549 1.00 63.51 H new ATOM 0 HA LYS B 13 -2.297 7.405 1.327 1.00 63.11 H new ATOM 0 HB2 LYS B 13 0.125 7.923 1.632 1.00 1.03 H new ATOM 0 HB3 LYS B 13 -0.132 9.430 0.775 1.00 1.03 H new ATOM 0 HG2 LYS B 13 -1.969 9.986 2.459 1.00 15.32 H new ATOM 0 HG3 LYS B 13 -1.504 8.556 3.359 1.00 15.32 H new ATOM 0 HD2 LYS B 13 0.915 9.563 3.325 1.00 35.13 H new ATOM 0 HD3 LYS B 13 0.142 11.060 2.844 1.00 35.13 H new ATOM 0 HE2 LYS B 13 -1.421 10.160 5.014 1.00 11.33 H new ATOM 0 HE3 LYS B 13 0.220 9.772 5.489 1.00 11.33 H new ATOM 0 HZ1 LYS B 13 -0.378 12.006 6.152 1.00 35.34 H new ATOM 0 HZ2 LYS B 13 0.872 12.054 5.004 1.00 35.34 H new ATOM 0 HZ3 LYS B 13 -0.719 12.431 4.543 1.00 35.34 H new ATOM 551 N GLU B 14 -2.553 9.478 -1.155 1.00 14.02 N ATOM 552 CA GLU B 14 -3.436 10.440 -1.793 1.00 71.41 C ATOM 553 C GLU B 14 -4.678 9.735 -2.346 1.00 54.21 C ATOM 554 O GLU B 14 -5.760 10.317 -2.386 1.00 72.22 O ATOM 555 CB GLU B 14 -2.706 11.208 -2.895 1.00 54.20 C ATOM 556 CG GLU B 14 -2.976 12.711 -2.788 1.00 41.31 C ATOM 557 CD GLU B 14 -3.163 13.335 -4.172 1.00 2.22 C ATOM 558 OE1 GLU B 14 -4.190 13.010 -4.807 1.00 55.24 O ATOM 559 OE2 GLU B 14 -2.275 14.122 -4.564 1.00 54.34 O ATOM 0 H GLU B 14 -1.764 9.177 -1.728 1.00 14.02 H new ATOM 0 HA GLU B 14 -3.756 11.163 -1.043 1.00 71.41 H new ATOM 0 HB2 GLU B 14 -1.634 11.022 -2.824 1.00 54.20 H new ATOM 0 HB3 GLU B 14 -3.029 10.846 -3.871 1.00 54.20 H new ATOM 0 HG2 GLU B 14 -3.868 12.882 -2.185 1.00 41.31 H new ATOM 0 HG3 GLU B 14 -2.146 13.197 -2.275 1.00 41.31 H new ATOM 566 N LYS B 15 -4.478 8.492 -2.758 1.00 11.33 N ATOM 567 CA LYS B 15 -5.567 7.701 -3.307 1.00 34.15 C ATOM 568 C LYS B 15 -6.571 7.384 -2.196 1.00 52.32 C ATOM 569 O LYS B 15 -7.760 7.671 -2.328 1.00 50.31 O ATOM 570 CB LYS B 15 -5.024 6.461 -4.018 1.00 22.04 C ATOM 571 CG LYS B 15 -4.695 6.767 -5.481 1.00 30.14 C ATOM 572 CD LYS B 15 -5.604 5.976 -6.424 1.00 34.04 C ATOM 573 CE LYS B 15 -5.926 6.786 -7.681 1.00 34.31 C ATOM 574 NZ LYS B 15 -6.624 5.943 -8.676 1.00 62.23 N ATOM 0 H LYS B 15 -3.578 8.013 -2.723 1.00 11.33 H new ATOM 0 HA LYS B 15 -6.102 8.267 -4.069 1.00 34.15 H new ATOM 0 HB2 LYS B 15 -4.129 6.107 -3.507 1.00 22.04 H new ATOM 0 HB3 LYS B 15 -5.759 5.657 -3.967 1.00 22.04 H new ATOM 0 HG2 LYS B 15 -4.812 7.834 -5.668 1.00 30.14 H new ATOM 0 HG3 LYS B 15 -3.653 6.520 -5.683 1.00 30.14 H new ATOM 0 HD2 LYS B 15 -5.119 5.041 -6.704 1.00 34.04 H new ATOM 0 HD3 LYS B 15 -6.528 5.714 -5.909 1.00 34.04 H new ATOM 0 HE2 LYS B 15 -6.549 7.642 -7.420 1.00 34.31 H new ATOM 0 HE3 LYS B 15 -5.006 7.181 -8.112 1.00 34.31 H new ATOM 0 HZ1 LYS B 15 -6.835 6.508 -9.523 1.00 62.23 H new ATOM 0 HZ2 LYS B 15 -6.017 5.140 -8.938 1.00 62.23 H new ATOM 0 HZ3 LYS B 15 -7.512 5.587 -8.268 1.00 62.23 H new ATOM 588 N ILE B 16 -6.055 6.796 -1.127 1.00 45.15 N ATOM 589 CA ILE B 16 -6.891 6.435 0.005 1.00 60.54 C ATOM 590 C ILE B 16 -7.565 7.693 0.556 1.00 63.43 C ATOM 591 O ILE B 16 -8.732 7.656 0.945 1.00 15.32 O ATOM 592 CB ILE B 16 -6.077 5.667 1.049 1.00 70.52 C ATOM 593 CG1 ILE B 16 -4.775 6.399 1.375 1.00 5.31 C ATOM 594 CG2 ILE B 16 -5.829 4.225 0.599 1.00 55.22 C ATOM 595 CD1 ILE B 16 -4.730 6.809 2.848 1.00 20.33 C ATOM 0 H ILE B 16 -5.068 6.561 -1.021 1.00 45.15 H new ATOM 0 HA ILE B 16 -7.685 5.757 -0.308 1.00 60.54 H new ATOM 0 HB ILE B 16 -6.658 5.620 1.970 1.00 70.52 H new ATOM 0 HG12 ILE B 16 -3.925 5.756 1.147 1.00 5.31 H new ATOM 0 HG13 ILE B 16 -4.683 7.284 0.745 1.00 5.31 H new ATOM 0 HG21 ILE B 16 -5.249 3.701 1.359 1.00 55.22 H new ATOM 0 HG22 ILE B 16 -6.784 3.718 0.459 1.00 55.22 H new ATOM 0 HG23 ILE B 16 -5.278 4.227 -0.341 1.00 55.22 H new ATOM 0 HD11 ILE B 16 -3.793 7.328 3.053 1.00 20.33 H new ATOM 0 HD12 ILE B 16 -5.567 7.472 3.067 1.00 20.33 H new ATOM 0 HD13 ILE B 16 -4.797 5.920 3.475 1.00 20.33 H new ATOM 607 N ALA B 17 -6.804 8.776 0.570 1.00 13.43 N ATOM 608 CA ALA B 17 -7.313 10.043 1.066 1.00 32.51 C ATOM 609 C ALA B 17 -8.633 10.368 0.363 1.00 3.24 C ATOM 610 O ALA B 17 -9.511 11.002 0.946 1.00 64.52 O ATOM 611 CB ALA B 17 -6.259 11.134 0.860 1.00 23.50 C ATOM 0 H ALA B 17 -5.837 8.803 0.245 1.00 13.43 H new ATOM 0 HA ALA B 17 -7.515 9.983 2.135 1.00 32.51 H new ATOM 0 HB1 ALA B 17 -6.641 12.084 1.232 1.00 23.50 H new ATOM 0 HB2 ALA B 17 -5.351 10.870 1.403 1.00 23.50 H new ATOM 0 HB3 ALA B 17 -6.033 11.225 -0.202 1.00 23.50 H new ATOM 617 N ALA B 18 -8.731 9.918 -0.879 1.00 11.10 N ATOM 618 CA ALA B 18 -9.929 10.152 -1.667 1.00 73.02 C ATOM 619 C ALA B 18 -11.113 9.437 -1.013 1.00 42.44 C ATOM 620 O ALA B 18 -12.098 10.073 -0.640 1.00 45.54 O ATOM 621 CB ALA B 18 -9.692 9.690 -3.106 1.00 13.33 C ATOM 0 H ALA B 18 -8.000 9.393 -1.359 1.00 11.10 H new ATOM 0 HA ALA B 18 -10.164 11.216 -1.700 1.00 73.02 H new ATOM 0 HB1 ALA B 18 -10.591 9.866 -3.697 1.00 13.33 H new ATOM 0 HB2 ALA B 18 -8.860 10.249 -3.535 1.00 13.33 H new ATOM 0 HB3 ALA B 18 -9.456 8.626 -3.112 1.00 13.33 H new ATOM 627 N LEU B 19 -10.977 8.124 -0.895 1.00 42.25 N ATOM 628 CA LEU B 19 -12.023 7.315 -0.293 1.00 63.20 C ATOM 629 C LEU B 19 -12.370 7.882 1.085 1.00 63.21 C ATOM 630 O LEU B 19 -13.524 7.827 1.511 1.00 42.54 O ATOM 631 CB LEU B 19 -11.614 5.841 -0.267 1.00 4.15 C ATOM 632 CG LEU B 19 -12.658 4.864 0.275 1.00 61.43 C ATOM 633 CD1 LEU B 19 -12.522 4.701 1.790 1.00 63.11 C ATOM 634 CD2 LEU B 19 -14.071 5.290 -0.132 1.00 3.32 C ATOM 0 H LEU B 19 -10.159 7.601 -1.206 1.00 42.25 H new ATOM 0 HA LEU B 19 -12.931 7.358 -0.894 1.00 63.20 H new ATOM 0 HB2 LEU B 19 -11.355 5.539 -1.282 1.00 4.15 H new ATOM 0 HB3 LEU B 19 -10.710 5.746 0.335 1.00 4.15 H new ATOM 0 HG LEU B 19 -12.475 3.886 -0.171 1.00 61.43 H new ATOM 0 HD11 LEU B 19 -13.276 4.001 2.150 1.00 63.11 H new ATOM 0 HD12 LEU B 19 -11.529 4.318 2.027 1.00 63.11 H new ATOM 0 HD13 LEU B 19 -12.664 5.667 2.274 1.00 63.11 H new ATOM 0 HD21 LEU B 19 -14.794 4.578 0.266 1.00 3.32 H new ATOM 0 HD22 LEU B 19 -14.281 6.282 0.267 1.00 3.32 H new ATOM 0 HD23 LEU B 19 -14.145 5.313 -1.219 1.00 3.32 H new ATOM 646 N LYS B 20 -11.352 8.413 1.745 1.00 42.45 N ATOM 647 CA LYS B 20 -11.534 8.989 3.066 1.00 64.43 C ATOM 648 C LYS B 20 -12.461 10.203 2.965 1.00 44.11 C ATOM 649 O LYS B 20 -13.365 10.367 3.783 1.00 33.03 O ATOM 650 CB LYS B 20 -10.181 9.301 3.706 1.00 24.15 C ATOM 651 CG LYS B 20 -10.265 9.221 5.232 1.00 42.00 C ATOM 652 CD LYS B 20 -9.550 10.407 5.884 1.00 75.15 C ATOM 653 CE LYS B 20 -9.862 10.481 7.380 1.00 70.01 C ATOM 654 NZ LYS B 20 -8.641 10.811 8.147 1.00 24.12 N ATOM 0 H LYS B 20 -10.397 8.456 1.389 1.00 42.45 H new ATOM 0 HA LYS B 20 -12.017 8.272 3.730 1.00 64.43 H new ATOM 0 HB2 LYS B 20 -9.432 8.598 3.342 1.00 24.15 H new ATOM 0 HB3 LYS B 20 -9.855 10.297 3.408 1.00 24.15 H new ATOM 0 HG2 LYS B 20 -11.310 9.207 5.542 1.00 42.00 H new ATOM 0 HG3 LYS B 20 -9.818 8.288 5.576 1.00 42.00 H new ATOM 0 HD2 LYS B 20 -8.474 10.313 5.738 1.00 75.15 H new ATOM 0 HD3 LYS B 20 -9.858 11.333 5.399 1.00 75.15 H new ATOM 0 HE2 LYS B 20 -10.628 11.235 7.561 1.00 70.01 H new ATOM 0 HE3 LYS B 20 -10.267 9.528 7.721 1.00 70.01 H new ATOM 0 HZ1 LYS B 20 -8.870 10.857 9.160 1.00 24.12 H new ATOM 0 HZ2 LYS B 20 -7.922 10.077 7.988 1.00 24.12 H new ATOM 0 HZ3 LYS B 20 -8.272 11.731 7.833 1.00 24.12 H new ATOM 668 N GLU B 21 -12.205 11.020 1.955 1.00 13.53 N ATOM 669 CA GLU B 21 -13.004 12.214 1.737 1.00 70.21 C ATOM 670 C GLU B 21 -13.259 12.932 3.063 1.00 62.22 C ATOM 671 O GLU B 21 -14.343 12.821 3.635 1.00 11.52 O ATOM 672 CB GLU B 21 -14.320 11.871 1.036 1.00 31.34 C ATOM 673 CG GLU B 21 -14.628 12.876 -0.075 1.00 51.14 C ATOM 674 CD GLU B 21 -16.027 13.471 0.095 1.00 31.42 C ATOM 675 OE1 GLU B 21 -16.975 12.665 0.226 1.00 10.15 O ATOM 676 OE2 GLU B 21 -16.119 14.717 0.091 1.00 73.21 O ATOM 0 H GLU B 21 -11.455 10.879 1.278 1.00 13.53 H new ATOM 0 HA GLU B 21 -12.447 12.887 1.085 1.00 70.21 H new ATOM 0 HB2 GLU B 21 -14.262 10.867 0.617 1.00 31.34 H new ATOM 0 HB3 GLU B 21 -15.133 11.866 1.762 1.00 31.34 H new ATOM 0 HG2 GLU B 21 -13.886 13.674 -0.064 1.00 51.14 H new ATOM 0 HG3 GLU B 21 -14.553 12.385 -1.045 1.00 51.14 H new TER 683 GLU B 21