USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 358 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 SER N :NH3+ 149:sc= 0.00292 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.00317 USER MOD Single : A 2 SER OG : rot 180:sc= -0.135 USER MOD Single : A 6 LYS NZ :NH3+ -151:sc= 0.348 (180deg=-0.417) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -167:sc=-0.00884 (180deg=-0.153) USER MOD Single : A 20 LYS NZ :NH3+ -169:sc= -0.0111 (180deg=-0.124) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -170:sc= -0.0092 (180deg=-0.125) USER MOD Single : A 38 HIS : no HD1:sc= -0.0732 X(o=-0.073,f=-0.55) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 1.09 (180deg=1.09) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 18.383 10.174 21.623 1.00 72.34 N ATOM 2 CA SER A 1 17.953 9.054 20.766 1.00 72.42 C ATOM 3 C SER A 1 18.404 9.282 19.329 1.00 50.32 C ATOM 4 O SER A 1 17.908 10.175 18.643 1.00 25.33 O ATOM 5 CB SER A 1 16.435 8.894 20.836 1.00 73.43 C ATOM 6 OG SER A 1 16.015 8.649 22.168 1.00 52.32 O ATOM 0 H1 SER A 1 17.695 10.307 22.391 1.00 72.34 H new ATOM 0 H2 SER A 1 19.317 9.963 22.028 1.00 72.34 H new ATOM 0 H3 SER A 1 18.440 11.043 21.055 1.00 72.34 H new ATOM 0 HA SER A 1 18.416 8.136 21.127 1.00 72.42 H new ATOM 0 HB2 SER A 1 15.952 9.795 20.458 1.00 73.43 H new ATOM 0 HB3 SER A 1 16.122 8.071 20.194 1.00 73.43 H new ATOM 0 HG SER A 1 15.040 8.551 22.191 1.00 52.32 H new ATOM 14 N SER A 2 19.358 8.475 18.889 1.00 11.53 N ATOM 15 CA SER A 2 19.897 8.577 17.546 1.00 22.33 C ATOM 16 C SER A 2 18.866 8.101 16.524 1.00 24.15 C ATOM 17 O SER A 2 18.398 6.962 16.590 1.00 13.04 O ATOM 18 CB SER A 2 21.171 7.738 17.445 1.00 20.13 C ATOM 19 OG SER A 2 21.997 7.942 18.584 1.00 63.55 O ATOM 0 H SER A 2 19.777 7.735 19.452 1.00 11.53 H new ATOM 0 HA SER A 2 20.136 9.619 17.332 1.00 22.33 H new ATOM 0 HB2 SER A 2 20.912 6.683 17.361 1.00 20.13 H new ATOM 0 HB3 SER A 2 21.718 8.005 16.540 1.00 20.13 H new ATOM 0 HG SER A 2 22.807 7.396 18.503 1.00 63.55 H new ATOM 25 N LEU A 3 18.495 8.979 15.605 1.00 31.32 N ATOM 26 CA LEU A 3 17.513 8.635 14.584 1.00 41.31 C ATOM 27 C LEU A 3 18.194 8.276 13.267 1.00 20.05 C ATOM 28 O LEU A 3 17.663 7.499 12.476 1.00 3.25 O ATOM 29 CB LEU A 3 16.538 9.794 14.368 1.00 51.13 C ATOM 30 CG LEU A 3 15.702 10.180 15.594 1.00 75.23 C ATOM 31 CD1 LEU A 3 14.773 11.335 15.262 1.00 20.33 C ATOM 32 CD2 LEU A 3 14.907 8.984 16.104 1.00 63.53 C ATOM 0 H LEU A 3 18.856 9.931 15.544 1.00 31.32 H new ATOM 0 HA LEU A 3 16.958 7.764 14.933 1.00 41.31 H new ATOM 0 HB2 LEU A 3 17.103 10.668 14.044 1.00 51.13 H new ATOM 0 HB3 LEU A 3 15.861 9.532 13.555 1.00 51.13 H new ATOM 0 HG LEU A 3 16.382 10.499 16.384 1.00 75.23 H new ATOM 0 HD11 LEU A 3 14.187 11.596 16.143 1.00 20.33 H new ATOM 0 HD12 LEU A 3 15.362 12.197 14.949 1.00 20.33 H new ATOM 0 HD13 LEU A 3 14.102 11.042 14.454 1.00 20.33 H new ATOM 0 HD21 LEU A 3 14.321 9.281 16.974 1.00 63.53 H new ATOM 0 HD22 LEU A 3 14.238 8.631 15.319 1.00 63.53 H new ATOM 0 HD23 LEU A 3 15.592 8.184 16.384 1.00 63.53 H new ATOM 44 N LEU A 4 19.377 8.836 13.049 1.00 61.21 N ATOM 45 CA LEU A 4 20.127 8.621 11.817 1.00 45.41 C ATOM 46 C LEU A 4 21.584 9.008 12.068 1.00 41.02 C ATOM 47 O LEU A 4 21.924 9.380 13.191 1.00 31.03 O ATOM 48 CB LEU A 4 19.519 9.462 10.686 1.00 70.21 C ATOM 49 CG LEU A 4 19.779 8.951 9.269 1.00 11.32 C ATOM 50 CD1 LEU A 4 19.200 7.556 9.088 1.00 72.34 C ATOM 51 CD2 LEU A 4 19.184 9.906 8.247 1.00 23.15 C ATOM 0 H LEU A 4 19.843 9.450 13.718 1.00 61.21 H new ATOM 0 HA LEU A 4 20.080 7.574 11.517 1.00 45.41 H new ATOM 0 HB2 LEU A 4 18.441 9.520 10.840 1.00 70.21 H new ATOM 0 HB3 LEU A 4 19.907 10.477 10.764 1.00 70.21 H new ATOM 0 HG LEU A 4 20.857 8.899 9.114 1.00 11.32 H new ATOM 0 HD11 LEU A 4 19.395 7.210 8.073 1.00 72.34 H new ATOM 0 HD12 LEU A 4 19.665 6.874 9.800 1.00 72.34 H new ATOM 0 HD13 LEU A 4 18.124 7.583 9.261 1.00 72.34 H new ATOM 0 HD21 LEU A 4 19.377 9.530 7.242 1.00 23.15 H new ATOM 0 HD22 LEU A 4 18.108 9.984 8.405 1.00 23.15 H new ATOM 0 HD23 LEU A 4 19.640 10.890 8.360 1.00 23.15 H new ATOM 63 N GLU A 5 22.439 8.946 11.051 1.00 74.24 N ATOM 64 CA GLU A 5 23.848 9.279 11.242 1.00 4.41 C ATOM 65 C GLU A 5 24.029 10.792 11.408 1.00 44.25 C ATOM 66 O GLU A 5 24.925 11.243 12.119 1.00 51.05 O ATOM 67 CB GLU A 5 24.729 8.726 10.105 1.00 10.04 C ATOM 68 CG GLU A 5 24.567 9.419 8.760 1.00 34.42 C ATOM 69 CD GLU A 5 23.178 9.287 8.181 1.00 22.43 C ATOM 70 OE1 GLU A 5 22.880 8.250 7.558 1.00 12.14 O ATOM 71 OE2 GLU A 5 22.384 10.233 8.337 1.00 52.04 O ATOM 0 H GLU A 5 22.187 8.673 10.101 1.00 74.24 H new ATOM 0 HA GLU A 5 24.180 8.795 12.161 1.00 4.41 H new ATOM 0 HB2 GLU A 5 25.773 8.799 10.409 1.00 10.04 H new ATOM 0 HB3 GLU A 5 24.507 7.666 9.978 1.00 10.04 H new ATOM 0 HG2 GLU A 5 24.807 10.476 8.873 1.00 34.42 H new ATOM 0 HG3 GLU A 5 25.287 9.003 8.056 1.00 34.42 H new ATOM 78 N LYS A 6 23.176 11.576 10.751 1.00 32.24 N ATOM 79 CA LYS A 6 23.096 13.007 11.037 1.00 4.52 C ATOM 80 C LYS A 6 21.931 13.278 11.978 1.00 41.54 C ATOM 81 O LYS A 6 21.743 14.403 12.445 1.00 71.25 O ATOM 82 CB LYS A 6 22.934 13.856 9.767 1.00 75.15 C ATOM 83 CG LYS A 6 24.174 13.925 8.886 1.00 44.23 C ATOM 84 CD LYS A 6 24.189 12.818 7.849 1.00 63.12 C ATOM 85 CE LYS A 6 22.994 12.928 6.914 1.00 64.40 C ATOM 86 NZ LYS A 6 22.913 11.776 5.985 1.00 24.12 N ATOM 0 H LYS A 6 22.538 11.250 10.025 1.00 32.24 H new ATOM 0 HA LYS A 6 24.038 13.294 11.504 1.00 4.52 H new ATOM 0 HB2 LYS A 6 22.109 13.453 9.179 1.00 75.15 H new ATOM 0 HB3 LYS A 6 22.654 14.869 10.057 1.00 75.15 H new ATOM 0 HG2 LYS A 6 24.211 14.893 8.386 1.00 44.23 H new ATOM 0 HG3 LYS A 6 25.066 13.853 9.508 1.00 44.23 H new ATOM 0 HD2 LYS A 6 25.112 12.869 7.272 1.00 63.12 H new ATOM 0 HD3 LYS A 6 24.177 11.849 8.347 1.00 63.12 H new ATOM 0 HE2 LYS A 6 22.077 12.986 7.501 1.00 64.40 H new ATOM 0 HE3 LYS A 6 23.065 13.853 6.341 1.00 64.40 H new ATOM 0 HZ1 LYS A 6 22.455 12.075 5.100 1.00 24.12 H new ATOM 0 HZ2 LYS A 6 23.871 11.428 5.779 1.00 24.12 H new ATOM 0 HZ3 LYS A 6 22.356 11.015 6.423 1.00 24.12 H new ATOM 100 N GLY A 7 21.175 12.229 12.280 1.00 11.12 N ATOM 101 CA GLY A 7 19.991 12.356 13.114 1.00 33.30 C ATOM 102 C GLY A 7 20.325 12.431 14.590 1.00 64.13 C ATOM 103 O GLY A 7 19.801 11.660 15.396 1.00 51.01 O ATOM 0 H GLY A 7 21.363 11.280 11.958 1.00 11.12 H new ATOM 0 HA2 GLY A 7 19.441 13.251 12.824 1.00 33.30 H new ATOM 0 HA3 GLY A 7 19.333 11.505 12.937 1.00 33.30 H new ATOM 107 N LEU A 8 21.215 13.352 14.924 1.00 22.14 N ATOM 108 CA LEU A 8 21.612 13.609 16.297 1.00 33.42 C ATOM 109 C LEU A 8 22.323 14.956 16.341 1.00 64.43 C ATOM 110 O LEU A 8 21.778 15.945 16.828 1.00 61.43 O ATOM 111 CB LEU A 8 22.535 12.487 16.809 1.00 5.12 C ATOM 112 CG LEU A 8 22.680 12.366 18.336 1.00 73.12 C ATOM 113 CD1 LEU A 8 23.401 11.077 18.692 1.00 71.10 C ATOM 114 CD2 LEU A 8 23.429 13.554 18.927 1.00 63.25 C ATOM 0 H LEU A 8 21.686 13.947 14.242 1.00 22.14 H new ATOM 0 HA LEU A 8 20.735 13.633 16.944 1.00 33.42 H new ATOM 0 HB2 LEU A 8 22.164 11.537 16.424 1.00 5.12 H new ATOM 0 HB3 LEU A 8 23.527 12.638 16.382 1.00 5.12 H new ATOM 0 HG LEU A 8 21.677 12.355 18.762 1.00 73.12 H new ATOM 0 HD11 LEU A 8 23.498 11.002 19.775 1.00 71.10 H new ATOM 0 HD12 LEU A 8 22.831 10.226 18.319 1.00 71.10 H new ATOM 0 HD13 LEU A 8 24.392 11.077 18.238 1.00 71.10 H new ATOM 0 HD21 LEU A 8 23.511 13.432 20.007 1.00 63.25 H new ATOM 0 HD22 LEU A 8 24.427 13.608 18.491 1.00 63.25 H new ATOM 0 HD23 LEU A 8 22.886 14.473 18.706 1.00 63.25 H new ATOM 126 N ASP A 9 23.526 14.990 15.780 1.00 23.32 N ATOM 127 CA ASP A 9 24.323 16.211 15.732 1.00 23.11 C ATOM 128 C ASP A 9 23.727 17.220 14.758 1.00 0.14 C ATOM 129 O ASP A 9 23.618 18.403 15.066 1.00 45.53 O ATOM 130 CB ASP A 9 25.763 15.891 15.326 1.00 65.02 C ATOM 131 CG ASP A 9 26.603 17.139 15.147 1.00 12.11 C ATOM 132 OD1 ASP A 9 27.018 17.728 16.169 1.00 60.52 O ATOM 133 OD2 ASP A 9 26.857 17.530 13.985 1.00 32.22 O ATOM 0 H ASP A 9 23.974 14.181 15.349 1.00 23.32 H new ATOM 0 HA ASP A 9 24.319 16.650 16.730 1.00 23.11 H new ATOM 0 HB2 ASP A 9 26.219 15.255 16.085 1.00 65.02 H new ATOM 0 HB3 ASP A 9 25.758 15.323 14.396 1.00 65.02 H new ATOM 138 N GLY A 10 23.319 16.738 13.590 1.00 51.22 N ATOM 139 CA GLY A 10 22.784 17.617 12.569 1.00 24.53 C ATOM 140 C GLY A 10 21.413 18.158 12.915 1.00 51.13 C ATOM 141 O GLY A 10 20.960 19.143 12.330 1.00 14.52 O ATOM 0 H GLY A 10 23.350 15.752 13.332 1.00 51.22 H new ATOM 0 HA2 GLY A 10 23.470 18.450 12.419 1.00 24.53 H new ATOM 0 HA3 GLY A 10 22.728 17.076 11.624 1.00 24.53 H new ATOM 145 N ALA A 11 20.759 17.521 13.877 1.00 42.14 N ATOM 146 CA ALA A 11 19.419 17.914 14.285 1.00 24.15 C ATOM 147 C ALA A 11 19.469 18.850 15.488 1.00 1.10 C ATOM 148 O ALA A 11 18.465 19.453 15.855 1.00 1.33 O ATOM 149 CB ALA A 11 18.583 16.681 14.602 1.00 3.03 C ATOM 0 H ALA A 11 21.138 16.726 14.391 1.00 42.14 H new ATOM 0 HA ALA A 11 18.952 18.451 13.459 1.00 24.15 H new ATOM 0 HB1 ALA A 11 17.582 16.988 14.906 1.00 3.03 H new ATOM 0 HB2 ALA A 11 18.515 16.050 13.716 1.00 3.03 H new ATOM 0 HB3 ALA A 11 19.052 16.121 15.411 1.00 3.03 H new ATOM 155 N LYS A 12 20.643 18.962 16.100 1.00 25.43 N ATOM 156 CA LYS A 12 20.831 19.818 17.268 1.00 32.43 C ATOM 157 C LYS A 12 22.118 20.615 17.116 1.00 34.13 C ATOM 158 O LYS A 12 22.788 20.923 18.100 1.00 44.33 O ATOM 159 CB LYS A 12 20.892 18.978 18.553 1.00 0.43 C ATOM 160 CG LYS A 12 19.597 18.246 18.881 1.00 60.40 C ATOM 161 CD LYS A 12 18.454 19.217 19.158 1.00 52.22 C ATOM 162 CE LYS A 12 18.718 20.075 20.390 1.00 62.23 C ATOM 163 NZ LYS A 12 17.646 21.085 20.603 1.00 54.54 N ATOM 0 H LYS A 12 21.485 18.467 15.805 1.00 25.43 H new ATOM 0 HA LYS A 12 19.984 20.500 17.339 1.00 32.43 H new ATOM 0 HB2 LYS A 12 21.696 18.248 18.459 1.00 0.43 H new ATOM 0 HB3 LYS A 12 21.150 19.629 19.388 1.00 0.43 H new ATOM 0 HG2 LYS A 12 19.327 17.594 18.050 1.00 60.40 H new ATOM 0 HG3 LYS A 12 19.750 17.607 19.751 1.00 60.40 H new ATOM 0 HD2 LYS A 12 18.309 19.862 18.292 1.00 52.22 H new ATOM 0 HD3 LYS A 12 17.529 18.657 19.298 1.00 52.22 H new ATOM 0 HE2 LYS A 12 18.793 19.435 21.269 1.00 62.23 H new ATOM 0 HE3 LYS A 12 19.677 20.581 20.281 1.00 62.23 H new ATOM 0 HZ1 LYS A 12 17.863 21.648 21.450 1.00 54.54 H new ATOM 0 HZ2 LYS A 12 17.591 21.712 19.775 1.00 54.54 H new ATOM 0 HZ3 LYS A 12 16.734 20.602 20.733 1.00 54.54 H new ATOM 177 N LYS A 13 22.432 20.962 15.871 1.00 73.24 N ATOM 178 CA LYS A 13 23.702 21.599 15.525 1.00 22.41 C ATOM 179 C LYS A 13 23.854 22.979 16.167 1.00 41.24 C ATOM 180 O LYS A 13 23.424 23.990 15.605 1.00 41.41 O ATOM 181 CB LYS A 13 23.825 21.699 14.001 1.00 64.21 C ATOM 182 CG LYS A 13 25.083 22.403 13.507 1.00 60.41 C ATOM 183 CD LYS A 13 26.345 21.777 14.075 1.00 72.04 C ATOM 184 CE LYS A 13 27.589 22.365 13.428 1.00 3.23 C ATOM 185 NZ LYS A 13 27.735 21.916 12.016 1.00 64.43 N ATOM 0 H LYS A 13 21.815 20.810 15.073 1.00 73.24 H new ATOM 0 HA LYS A 13 24.506 20.978 15.920 1.00 22.41 H new ATOM 0 HB2 LYS A 13 23.800 20.693 13.582 1.00 64.21 H new ATOM 0 HB3 LYS A 13 22.954 22.228 13.614 1.00 64.21 H new ATOM 0 HG2 LYS A 13 25.117 22.363 12.418 1.00 60.41 H new ATOM 0 HG3 LYS A 13 25.043 23.456 13.787 1.00 60.41 H new ATOM 0 HD2 LYS A 13 26.381 21.939 15.152 1.00 72.04 H new ATOM 0 HD3 LYS A 13 26.323 20.699 13.915 1.00 72.04 H new ATOM 0 HE2 LYS A 13 27.538 23.453 13.461 1.00 3.23 H new ATOM 0 HE3 LYS A 13 28.470 22.070 13.997 1.00 3.23 H new ATOM 0 HZ1 LYS A 13 28.690 22.148 11.675 1.00 64.43 H new ATOM 0 HZ2 LYS A 13 27.588 20.888 11.962 1.00 64.43 H new ATOM 0 HZ3 LYS A 13 27.029 22.398 11.424 1.00 64.43 H new ATOM 199 N ALA A 14 24.459 22.990 17.358 1.00 21.51 N ATOM 200 CA ALA A 14 24.765 24.212 18.104 1.00 64.42 C ATOM 201 C ALA A 14 23.542 25.104 18.294 1.00 21.44 C ATOM 202 O ALA A 14 23.682 26.287 18.619 1.00 64.54 O ATOM 203 CB ALA A 14 25.881 24.979 17.406 1.00 14.13 C ATOM 0 H ALA A 14 24.754 22.139 17.837 1.00 21.51 H new ATOM 0 HA ALA A 14 25.093 23.913 19.099 1.00 64.42 H new ATOM 0 HB1 ALA A 14 26.104 25.887 17.966 1.00 14.13 H new ATOM 0 HB2 ALA A 14 26.774 24.356 17.355 1.00 14.13 H new ATOM 0 HB3 ALA A 14 25.565 25.243 16.397 1.00 14.13 H new ATOM 209 N VAL A 15 22.352 24.521 18.147 1.00 43.24 N ATOM 210 CA VAL A 15 21.114 25.287 18.079 1.00 3.15 C ATOM 211 C VAL A 15 21.198 26.266 16.913 1.00 24.23 C ATOM 212 O VAL A 15 21.746 27.366 17.040 1.00 55.20 O ATOM 213 CB VAL A 15 20.812 26.044 19.393 1.00 15.32 C ATOM 214 CG1 VAL A 15 19.493 26.797 19.289 1.00 72.51 C ATOM 215 CG2 VAL A 15 20.787 25.083 20.572 1.00 62.23 C ATOM 0 H VAL A 15 22.223 23.512 18.072 1.00 43.24 H new ATOM 0 HA VAL A 15 20.293 24.586 17.927 1.00 3.15 H new ATOM 0 HB VAL A 15 21.608 26.770 19.559 1.00 15.32 H new ATOM 0 HG11 VAL A 15 19.299 27.323 20.224 1.00 72.51 H new ATOM 0 HG12 VAL A 15 19.549 27.517 18.473 1.00 72.51 H new ATOM 0 HG13 VAL A 15 18.685 26.091 19.096 1.00 72.51 H new ATOM 0 HG21 VAL A 15 20.573 25.635 21.487 1.00 62.23 H new ATOM 0 HG22 VAL A 15 20.014 24.331 20.412 1.00 62.23 H new ATOM 0 HG23 VAL A 15 21.756 24.593 20.662 1.00 62.23 H new ATOM 225 N GLY A 16 20.654 25.855 15.777 1.00 2.34 N ATOM 226 CA GLY A 16 20.860 26.574 14.534 1.00 0.40 C ATOM 227 C GLY A 16 20.045 27.848 14.416 1.00 53.40 C ATOM 228 O GLY A 16 19.431 28.102 13.380 1.00 2.24 O ATOM 0 H GLY A 16 20.066 25.026 15.693 1.00 2.34 H new ATOM 0 HA2 GLY A 16 21.917 26.821 14.440 1.00 0.40 H new ATOM 0 HA3 GLY A 16 20.611 25.917 13.701 1.00 0.40 H new ATOM 232 N GLY A 17 20.059 28.656 15.461 1.00 20.31 N ATOM 233 CA GLY A 17 19.361 29.923 15.430 1.00 64.24 C ATOM 234 C GLY A 17 20.276 31.059 15.031 1.00 43.54 C ATOM 235 O GLY A 17 19.818 32.156 14.705 1.00 65.13 O ATOM 0 H GLY A 17 20.544 28.457 16.336 1.00 20.31 H new ATOM 0 HA2 GLY A 17 18.529 29.863 14.728 1.00 64.24 H new ATOM 0 HA3 GLY A 17 18.935 30.127 16.412 1.00 64.24 H new ATOM 239 N LEU A 18 21.578 30.800 15.045 1.00 2.53 N ATOM 240 CA LEU A 18 22.555 31.817 14.689 1.00 22.01 C ATOM 241 C LEU A 18 22.706 31.913 13.171 1.00 31.21 C ATOM 242 O LEU A 18 23.482 31.181 12.554 1.00 23.55 O ATOM 243 CB LEU A 18 23.920 31.563 15.365 1.00 40.25 C ATOM 244 CG LEU A 18 24.690 30.301 14.938 1.00 71.44 C ATOM 245 CD1 LEU A 18 26.141 30.400 15.384 1.00 55.33 C ATOM 246 CD2 LEU A 18 24.058 29.045 15.519 1.00 5.21 C ATOM 0 H LEU A 18 21.979 29.897 15.298 1.00 2.53 H new ATOM 0 HA LEU A 18 22.184 32.773 15.060 1.00 22.01 H new ATOM 0 HB2 LEU A 18 24.557 32.427 15.177 1.00 40.25 H new ATOM 0 HB3 LEU A 18 23.760 31.513 16.442 1.00 40.25 H new ATOM 0 HG LEU A 18 24.647 30.233 13.851 1.00 71.44 H new ATOM 0 HD11 LEU A 18 26.678 29.502 15.077 1.00 55.33 H new ATOM 0 HD12 LEU A 18 26.604 31.274 14.926 1.00 55.33 H new ATOM 0 HD13 LEU A 18 26.182 30.495 16.469 1.00 55.33 H new ATOM 0 HD21 LEU A 18 24.625 28.171 15.199 1.00 5.21 H new ATOM 0 HD22 LEU A 18 24.066 29.104 16.607 1.00 5.21 H new ATOM 0 HD23 LEU A 18 23.030 28.959 15.168 1.00 5.21 H new ATOM 258 N GLY A 19 21.913 32.787 12.569 1.00 33.35 N ATOM 259 CA GLY A 19 22.011 33.035 11.142 1.00 1.45 C ATOM 260 C GLY A 19 21.312 31.987 10.290 1.00 14.50 C ATOM 261 O GLY A 19 20.669 32.322 9.294 1.00 74.24 O ATOM 0 H GLY A 19 21.197 33.334 13.047 1.00 33.35 H new ATOM 0 HA2 GLY A 19 21.584 34.013 10.922 1.00 1.45 H new ATOM 0 HA3 GLY A 19 23.063 33.076 10.861 1.00 1.45 H new ATOM 265 N LYS A 20 21.445 30.723 10.673 1.00 23.33 N ATOM 266 CA LYS A 20 20.902 29.618 9.887 1.00 5.01 C ATOM 267 C LYS A 20 19.375 29.644 9.891 1.00 45.53 C ATOM 268 O LYS A 20 18.754 29.797 8.841 1.00 5.43 O ATOM 269 CB LYS A 20 21.411 28.276 10.426 1.00 63.14 C ATOM 270 CG LYS A 20 22.923 28.221 10.619 1.00 3.24 C ATOM 271 CD LYS A 20 23.676 28.598 9.350 1.00 2.13 C ATOM 272 CE LYS A 20 23.461 27.591 8.231 1.00 22.33 C ATOM 273 NZ LYS A 20 24.032 26.256 8.555 1.00 33.23 N ATOM 0 H LYS A 20 21.925 30.435 11.526 1.00 23.33 H new ATOM 0 HA LYS A 20 21.243 29.735 8.858 1.00 5.01 H new ATOM 0 HB2 LYS A 20 20.925 28.071 11.380 1.00 63.14 H new ATOM 0 HB3 LYS A 20 21.113 27.483 9.740 1.00 63.14 H new ATOM 0 HG2 LYS A 20 23.210 28.897 11.425 1.00 3.24 H new ATOM 0 HG3 LYS A 20 23.213 27.216 10.927 1.00 3.24 H new ATOM 0 HD2 LYS A 20 23.351 29.583 9.016 1.00 2.13 H new ATOM 0 HD3 LYS A 20 24.741 28.671 9.570 1.00 2.13 H new ATOM 0 HE2 LYS A 20 22.393 27.490 8.037 1.00 22.33 H new ATOM 0 HE3 LYS A 20 23.917 27.966 7.315 1.00 22.33 H new ATOM 0 HZ1 LYS A 20 24.029 25.661 7.702 1.00 33.23 H new ATOM 0 HZ2 LYS A 20 25.008 26.369 8.895 1.00 33.23 H new ATOM 0 HZ3 LYS A 20 23.458 25.803 9.295 1.00 33.23 H new ATOM 287 N LEU A 21 18.789 29.467 11.081 1.00 61.15 N ATOM 288 CA LEU A 21 17.337 29.571 11.295 1.00 12.34 C ATOM 289 C LEU A 21 16.574 28.356 10.764 1.00 1.25 C ATOM 290 O LEU A 21 15.742 27.793 11.471 1.00 51.01 O ATOM 291 CB LEU A 21 16.778 30.853 10.668 1.00 72.33 C ATOM 292 CG LEU A 21 17.341 32.158 11.233 1.00 70.22 C ATOM 293 CD1 LEU A 21 16.778 33.351 10.479 1.00 33.21 C ATOM 294 CD2 LEU A 21 17.032 32.274 12.718 1.00 64.23 C ATOM 0 H LEU A 21 19.311 29.246 11.929 1.00 61.15 H new ATOM 0 HA LEU A 21 17.189 29.605 12.374 1.00 12.34 H new ATOM 0 HB2 LEU A 21 16.972 30.827 9.596 1.00 72.33 H new ATOM 0 HB3 LEU A 21 15.696 30.858 10.796 1.00 72.33 H new ATOM 0 HG LEU A 21 18.424 32.149 11.106 1.00 70.22 H new ATOM 0 HD11 LEU A 21 17.189 34.271 10.894 1.00 33.21 H new ATOM 0 HD12 LEU A 21 17.048 33.276 9.426 1.00 33.21 H new ATOM 0 HD13 LEU A 21 15.692 33.363 10.575 1.00 33.21 H new ATOM 0 HD21 LEU A 21 17.440 33.209 13.103 1.00 64.23 H new ATOM 0 HD22 LEU A 21 15.952 32.261 12.867 1.00 64.23 H new ATOM 0 HD23 LEU A 21 17.482 31.436 13.250 1.00 64.23 H new ATOM 306 N GLY A 22 16.869 27.965 9.527 1.00 22.01 N ATOM 307 CA GLY A 22 16.138 26.900 8.852 1.00 32.13 C ATOM 308 C GLY A 22 15.904 25.659 9.701 1.00 2.30 C ATOM 309 O GLY A 22 14.779 25.170 9.780 1.00 22.22 O ATOM 0 H GLY A 22 17.617 28.376 8.968 1.00 22.01 H new ATOM 0 HA2 GLY A 22 15.173 27.289 8.526 1.00 32.13 H new ATOM 0 HA3 GLY A 22 16.686 26.613 7.955 1.00 32.13 H new ATOM 313 N LYS A 23 16.955 25.156 10.340 1.00 22.24 N ATOM 314 CA LYS A 23 16.845 23.944 11.151 1.00 73.11 C ATOM 315 C LYS A 23 15.924 24.165 12.349 1.00 45.13 C ATOM 316 O LYS A 23 14.951 23.435 12.538 1.00 23.44 O ATOM 317 CB LYS A 23 18.228 23.487 11.626 1.00 41.11 C ATOM 318 CG LYS A 23 19.141 23.021 10.501 1.00 42.22 C ATOM 319 CD LYS A 23 18.561 21.815 9.778 1.00 11.11 C ATOM 320 CE LYS A 23 19.457 21.361 8.638 1.00 23.33 C ATOM 321 NZ LYS A 23 18.856 20.231 7.881 1.00 74.42 N ATOM 0 H LYS A 23 17.889 25.565 10.314 1.00 22.24 H new ATOM 0 HA LYS A 23 16.411 23.163 10.526 1.00 73.11 H new ATOM 0 HB2 LYS A 23 18.710 24.309 12.156 1.00 41.11 H new ATOM 0 HB3 LYS A 23 18.106 22.675 12.342 1.00 41.11 H new ATOM 0 HG2 LYS A 23 19.291 23.835 9.792 1.00 42.22 H new ATOM 0 HG3 LYS A 23 20.120 22.767 10.907 1.00 42.22 H new ATOM 0 HD2 LYS A 23 18.428 20.996 10.485 1.00 11.11 H new ATOM 0 HD3 LYS A 23 17.574 22.064 9.389 1.00 11.11 H new ATOM 0 HE2 LYS A 23 19.637 22.197 7.962 1.00 23.33 H new ATOM 0 HE3 LYS A 23 20.426 21.058 9.035 1.00 23.33 H new ATOM 0 HZ1 LYS A 23 19.496 19.949 7.111 1.00 74.42 H new ATOM 0 HZ2 LYS A 23 18.707 19.425 8.521 1.00 74.42 H new ATOM 0 HZ3 LYS A 23 17.943 20.528 7.481 1.00 74.42 H new ATOM 335 N ASP A 24 16.215 25.203 13.126 1.00 34.34 N ATOM 336 CA ASP A 24 15.466 25.494 14.348 1.00 12.51 C ATOM 337 C ASP A 24 14.003 25.809 14.040 1.00 40.23 C ATOM 338 O ASP A 24 13.108 25.547 14.848 1.00 31.41 O ATOM 339 CB ASP A 24 16.113 26.671 15.086 1.00 32.13 C ATOM 340 CG ASP A 24 15.444 26.975 16.414 1.00 23.12 C ATOM 341 OD1 ASP A 24 15.700 26.245 17.395 1.00 3.23 O ATOM 342 OD2 ASP A 24 14.682 27.960 16.494 1.00 55.45 O ATOM 0 H ASP A 24 16.969 25.862 12.931 1.00 34.34 H new ATOM 0 HA ASP A 24 15.493 24.608 14.983 1.00 12.51 H new ATOM 0 HB2 ASP A 24 17.167 26.451 15.258 1.00 32.13 H new ATOM 0 HB3 ASP A 24 16.072 27.557 14.453 1.00 32.13 H new ATOM 347 N ALA A 25 13.762 26.345 12.852 1.00 42.35 N ATOM 348 CA ALA A 25 12.425 26.749 12.455 1.00 1.21 C ATOM 349 C ALA A 25 11.592 25.571 11.950 1.00 51.51 C ATOM 350 O ALA A 25 10.386 25.708 11.745 1.00 63.30 O ATOM 351 CB ALA A 25 12.499 27.834 11.393 1.00 71.33 C ATOM 0 H ALA A 25 14.479 26.510 12.146 1.00 42.35 H new ATOM 0 HA ALA A 25 11.927 27.142 13.341 1.00 1.21 H new ATOM 0 HB1 ALA A 25 11.490 28.129 11.103 1.00 71.33 H new ATOM 0 HB2 ALA A 25 13.029 28.699 11.792 1.00 71.33 H new ATOM 0 HB3 ALA A 25 13.031 27.454 10.521 1.00 71.33 H new ATOM 357 N VAL A 26 12.221 24.417 11.749 1.00 5.32 N ATOM 358 CA VAL A 26 11.491 23.251 11.256 1.00 60.44 C ATOM 359 C VAL A 26 11.502 22.099 12.264 1.00 71.11 C ATOM 360 O VAL A 26 10.523 21.357 12.371 1.00 73.42 O ATOM 361 CB VAL A 26 12.034 22.767 9.889 1.00 34.42 C ATOM 362 CG1 VAL A 26 13.448 22.210 10.000 1.00 31.31 C ATOM 363 CG2 VAL A 26 11.099 21.738 9.270 1.00 45.13 C ATOM 0 H VAL A 26 13.216 24.264 11.916 1.00 5.32 H new ATOM 0 HA VAL A 26 10.459 23.573 11.120 1.00 60.44 H new ATOM 0 HB VAL A 26 12.078 23.637 9.234 1.00 34.42 H new ATOM 0 HG11 VAL A 26 13.788 21.883 9.018 1.00 31.31 H new ATOM 0 HG12 VAL A 26 14.116 22.985 10.376 1.00 31.31 H new ATOM 0 HG13 VAL A 26 13.453 21.363 10.686 1.00 31.31 H new ATOM 0 HG21 VAL A 26 11.501 21.412 8.310 1.00 45.13 H new ATOM 0 HG22 VAL A 26 11.010 20.880 9.936 1.00 45.13 H new ATOM 0 HG23 VAL A 26 10.116 22.184 9.119 1.00 45.13 H new ATOM 373 N GLU A 27 12.590 21.971 13.021 1.00 41.53 N ATOM 374 CA GLU A 27 12.745 20.867 13.969 1.00 32.44 C ATOM 375 C GLU A 27 11.585 20.813 14.965 1.00 65.40 C ATOM 376 O GLU A 27 10.982 19.759 15.172 1.00 33.25 O ATOM 377 CB GLU A 27 14.081 20.975 14.714 1.00 34.34 C ATOM 378 CG GLU A 27 14.299 22.311 15.410 1.00 34.02 C ATOM 379 CD GLU A 27 15.594 22.360 16.191 1.00 42.04 C ATOM 380 OE1 GLU A 27 16.642 22.673 15.598 1.00 54.42 O ATOM 381 OE2 GLU A 27 15.564 22.097 17.412 1.00 74.21 O ATOM 0 H GLU A 27 13.378 22.618 12.997 1.00 41.53 H new ATOM 0 HA GLU A 27 12.737 19.940 13.395 1.00 32.44 H new ATOM 0 HB2 GLU A 27 14.137 20.178 15.456 1.00 34.34 H new ATOM 0 HB3 GLU A 27 14.894 20.809 14.007 1.00 34.34 H new ATOM 0 HG2 GLU A 27 14.298 23.108 14.666 1.00 34.02 H new ATOM 0 HG3 GLU A 27 13.465 22.504 16.085 1.00 34.02 H new ATOM 388 N ASP A 28 11.265 21.954 15.563 1.00 2.20 N ATOM 389 CA ASP A 28 10.179 22.034 16.537 1.00 65.14 C ATOM 390 C ASP A 28 8.829 21.822 15.858 1.00 62.05 C ATOM 391 O ASP A 28 7.917 21.222 16.432 1.00 14.21 O ATOM 392 CB ASP A 28 10.203 23.395 17.246 1.00 62.23 C ATOM 393 CG ASP A 28 9.094 23.543 18.269 1.00 2.20 C ATOM 394 OD1 ASP A 28 9.274 23.086 19.418 1.00 61.54 O ATOM 395 OD2 ASP A 28 8.043 24.130 17.934 1.00 55.11 O ATOM 0 H ASP A 28 11.742 22.839 15.391 1.00 2.20 H new ATOM 0 HA ASP A 28 10.322 21.246 17.276 1.00 65.14 H new ATOM 0 HB2 ASP A 28 11.166 23.526 17.739 1.00 62.23 H new ATOM 0 HB3 ASP A 28 10.115 24.188 16.504 1.00 62.23 H new ATOM 400 N LEU A 29 8.733 22.281 14.616 1.00 24.44 N ATOM 401 CA LEU A 29 7.489 22.232 13.855 1.00 10.54 C ATOM 402 C LEU A 29 7.043 20.795 13.589 1.00 71.41 C ATOM 403 O LEU A 29 5.856 20.475 13.687 1.00 44.12 O ATOM 404 CB LEU A 29 7.666 22.977 12.526 1.00 3.23 C ATOM 405 CG LEU A 29 6.454 22.955 11.592 1.00 42.02 C ATOM 406 CD1 LEU A 29 5.279 23.694 12.213 1.00 11.25 C ATOM 407 CD2 LEU A 29 6.815 23.564 10.249 1.00 11.31 C ATOM 0 H LEU A 29 9.514 22.697 14.108 1.00 24.44 H new ATOM 0 HA LEU A 29 6.714 22.715 14.450 1.00 10.54 H new ATOM 0 HB2 LEU A 29 7.917 24.015 12.742 1.00 3.23 H new ATOM 0 HB3 LEU A 29 8.517 22.546 11.999 1.00 3.23 H new ATOM 0 HG LEU A 29 6.158 21.917 11.438 1.00 42.02 H new ATOM 0 HD11 LEU A 29 4.429 23.665 11.531 1.00 11.25 H new ATOM 0 HD12 LEU A 29 5.005 23.217 13.154 1.00 11.25 H new ATOM 0 HD13 LEU A 29 5.559 24.731 12.400 1.00 11.25 H new ATOM 0 HD21 LEU A 29 5.944 23.542 9.594 1.00 11.31 H new ATOM 0 HD22 LEU A 29 7.136 24.596 10.392 1.00 11.31 H new ATOM 0 HD23 LEU A 29 7.624 22.992 9.796 1.00 11.31 H new ATOM 419 N GLU A 30 7.992 19.931 13.253 1.00 71.20 N ATOM 420 CA GLU A 30 7.673 18.552 12.902 1.00 23.23 C ATOM 421 C GLU A 30 7.678 17.637 14.128 1.00 44.42 C ATOM 422 O GLU A 30 6.917 16.665 14.192 1.00 32.13 O ATOM 423 CB GLU A 30 8.659 18.035 11.850 1.00 22.11 C ATOM 424 CG GLU A 30 10.119 18.125 12.274 1.00 32.15 C ATOM 425 CD GLU A 30 11.074 17.642 11.201 1.00 64.22 C ATOM 426 OE1 GLU A 30 11.223 16.412 11.042 1.00 64.41 O ATOM 427 OE2 GLU A 30 11.688 18.487 10.519 1.00 52.31 O ATOM 0 H GLU A 30 8.986 20.159 13.216 1.00 71.20 H new ATOM 0 HA GLU A 30 6.665 18.540 12.488 1.00 23.23 H new ATOM 0 HB2 GLU A 30 8.421 16.996 11.623 1.00 22.11 H new ATOM 0 HB3 GLU A 30 8.523 18.602 10.929 1.00 22.11 H new ATOM 0 HG2 GLU A 30 10.356 19.159 12.526 1.00 32.15 H new ATOM 0 HG3 GLU A 30 10.267 17.534 13.178 1.00 32.15 H new ATOM 434 N SER A 31 8.511 17.967 15.108 1.00 12.30 N ATOM 435 CA SER A 31 8.703 17.116 16.280 1.00 64.12 C ATOM 436 C SER A 31 7.513 17.208 17.238 1.00 45.20 C ATOM 437 O SER A 31 7.290 16.305 18.044 1.00 4.40 O ATOM 438 CB SER A 31 9.996 17.512 17.004 1.00 63.50 C ATOM 439 OG SER A 31 10.348 16.570 18.006 1.00 11.11 O ATOM 0 H SER A 31 9.068 18.822 15.115 1.00 12.30 H new ATOM 0 HA SER A 31 8.779 16.083 15.941 1.00 64.12 H new ATOM 0 HB2 SER A 31 10.807 17.594 16.281 1.00 63.50 H new ATOM 0 HB3 SER A 31 9.872 18.496 17.457 1.00 63.50 H new ATOM 0 HG SER A 31 11.177 16.854 18.445 1.00 11.11 H new ATOM 445 N VAL A 32 6.730 18.279 17.126 1.00 2.05 N ATOM 446 CA VAL A 32 5.615 18.516 18.044 1.00 45.25 C ATOM 447 C VAL A 32 4.370 17.689 17.651 1.00 32.01 C ATOM 448 O VAL A 32 3.228 18.128 17.792 1.00 41.10 O ATOM 449 CB VAL A 32 5.283 20.029 18.119 1.00 4.52 C ATOM 450 CG1 VAL A 32 4.692 20.534 16.813 1.00 50.20 C ATOM 451 CG2 VAL A 32 4.366 20.342 19.297 1.00 41.34 C ATOM 0 H VAL A 32 6.846 18.996 16.410 1.00 2.05 H new ATOM 0 HA VAL A 32 5.922 18.184 19.036 1.00 45.25 H new ATOM 0 HB VAL A 32 6.221 20.559 18.283 1.00 4.52 H new ATOM 0 HG11 VAL A 32 4.471 21.598 16.901 1.00 50.20 H new ATOM 0 HG12 VAL A 32 5.407 20.377 16.005 1.00 50.20 H new ATOM 0 HG13 VAL A 32 3.773 19.990 16.595 1.00 50.20 H new ATOM 0 HG21 VAL A 32 4.154 21.411 19.319 1.00 41.34 H new ATOM 0 HG22 VAL A 32 3.433 19.789 19.189 1.00 41.34 H new ATOM 0 HG23 VAL A 32 4.855 20.050 20.226 1.00 41.34 H new ATOM 461 N GLY A 33 4.603 16.472 17.174 1.00 42.23 N ATOM 462 CA GLY A 33 3.508 15.567 16.877 1.00 71.31 C ATOM 463 C GLY A 33 3.006 15.678 15.453 1.00 24.12 C ATOM 464 O GLY A 33 1.827 15.459 15.188 1.00 54.22 O ATOM 0 H GLY A 33 5.532 16.095 16.987 1.00 42.23 H new ATOM 0 HA2 GLY A 33 3.833 14.543 17.061 1.00 71.31 H new ATOM 0 HA3 GLY A 33 2.684 15.768 17.562 1.00 71.31 H new ATOM 468 N LYS A 34 3.892 16.025 14.529 1.00 1.32 N ATOM 469 CA LYS A 34 3.516 16.108 13.123 1.00 4.34 C ATOM 470 C LYS A 34 3.956 14.860 12.369 1.00 21.23 C ATOM 471 O LYS A 34 3.140 13.994 12.053 1.00 54.02 O ATOM 472 CB LYS A 34 4.098 17.366 12.463 1.00 52.35 C ATOM 473 CG LYS A 34 3.198 18.594 12.565 1.00 63.44 C ATOM 474 CD LYS A 34 2.914 18.984 14.007 1.00 22.31 C ATOM 475 CE LYS A 34 1.977 20.183 14.084 1.00 12.55 C ATOM 476 NZ LYS A 34 2.587 21.409 13.500 1.00 13.12 N ATOM 0 H LYS A 34 4.867 16.252 14.724 1.00 1.32 H new ATOM 0 HA LYS A 34 2.429 16.175 13.077 1.00 4.34 H new ATOM 0 HB2 LYS A 34 5.059 17.594 12.924 1.00 52.35 H new ATOM 0 HB3 LYS A 34 4.290 17.156 11.411 1.00 52.35 H new ATOM 0 HG2 LYS A 34 3.670 19.431 12.051 1.00 63.44 H new ATOM 0 HG3 LYS A 34 2.257 18.395 12.053 1.00 63.44 H new ATOM 0 HD2 LYS A 34 2.470 18.139 14.533 1.00 22.31 H new ATOM 0 HD3 LYS A 34 3.850 19.219 14.513 1.00 22.31 H new ATOM 0 HE2 LYS A 34 1.051 19.953 13.557 1.00 12.55 H new ATOM 0 HE3 LYS A 34 1.713 20.370 15.125 1.00 12.55 H new ATOM 0 HZ1 LYS A 34 1.992 22.233 13.723 1.00 13.12 H new ATOM 0 HZ2 LYS A 34 3.536 21.549 13.901 1.00 13.12 H new ATOM 0 HZ3 LYS A 34 2.659 21.303 12.468 1.00 13.12 H new ATOM 490 N GLY A 35 5.249 14.752 12.107 1.00 72.41 N ATOM 491 CA GLY A 35 5.755 13.640 11.330 1.00 73.55 C ATOM 492 C GLY A 35 5.965 12.393 12.160 1.00 50.40 C ATOM 493 O GLY A 35 5.690 11.286 11.698 1.00 5.54 O ATOM 0 H GLY A 35 5.958 15.415 12.419 1.00 72.41 H new ATOM 0 HA2 GLY A 35 5.057 13.420 10.522 1.00 73.55 H new ATOM 0 HA3 GLY A 35 6.699 13.926 10.867 1.00 73.55 H new ATOM 497 N ALA A 36 6.423 12.581 13.395 1.00 52.44 N ATOM 498 CA ALA A 36 6.774 11.472 14.281 1.00 12.24 C ATOM 499 C ALA A 36 5.656 10.433 14.386 1.00 70.01 C ATOM 500 O ALA A 36 5.906 9.230 14.302 1.00 54.33 O ATOM 501 CB ALA A 36 7.131 12.001 15.663 1.00 4.53 C ATOM 0 H ALA A 36 6.561 13.503 13.810 1.00 52.44 H new ATOM 0 HA ALA A 36 7.639 10.971 13.846 1.00 12.24 H new ATOM 0 HB1 ALA A 36 7.391 11.168 16.316 1.00 4.53 H new ATOM 0 HB2 ALA A 36 7.981 12.679 15.585 1.00 4.53 H new ATOM 0 HB3 ALA A 36 6.277 12.536 16.080 1.00 4.53 H new ATOM 507 N VAL A 37 4.421 10.900 14.540 1.00 20.21 N ATOM 508 CA VAL A 37 3.278 10.009 14.727 1.00 23.41 C ATOM 509 C VAL A 37 3.069 9.094 13.515 1.00 64.42 C ATOM 510 O VAL A 37 2.534 7.994 13.645 1.00 2.20 O ATOM 511 CB VAL A 37 1.983 10.808 15.019 1.00 34.24 C ATOM 512 CG1 VAL A 37 1.602 11.694 13.843 1.00 31.13 C ATOM 513 CG2 VAL A 37 0.835 9.876 15.385 1.00 12.31 C ATOM 0 H VAL A 37 4.184 11.892 14.539 1.00 20.21 H new ATOM 0 HA VAL A 37 3.503 9.384 15.591 1.00 23.41 H new ATOM 0 HB VAL A 37 2.183 11.454 15.874 1.00 34.24 H new ATOM 0 HG11 VAL A 37 0.689 12.241 14.080 1.00 31.13 H new ATOM 0 HG12 VAL A 37 2.407 12.401 13.644 1.00 31.13 H new ATOM 0 HG13 VAL A 37 1.436 11.076 12.961 1.00 31.13 H new ATOM 0 HG21 VAL A 37 -0.061 10.464 15.585 1.00 12.31 H new ATOM 0 HG22 VAL A 37 0.644 9.192 14.558 1.00 12.31 H new ATOM 0 HG23 VAL A 37 1.100 9.304 16.274 1.00 12.31 H new ATOM 523 N HIS A 38 3.529 9.533 12.346 1.00 33.31 N ATOM 524 CA HIS A 38 3.359 8.756 11.121 1.00 43.32 C ATOM 525 C HIS A 38 4.268 7.533 11.137 1.00 64.24 C ATOM 526 O HIS A 38 3.870 6.444 10.718 1.00 2.13 O ATOM 527 CB HIS A 38 3.655 9.599 9.876 1.00 51.53 C ATOM 528 CG HIS A 38 2.786 10.812 9.729 1.00 74.25 C ATOM 529 ND1 HIS A 38 3.250 12.007 9.229 1.00 64.54 N ATOM 530 CD2 HIS A 38 1.475 11.006 10.004 1.00 52.12 C ATOM 531 CE1 HIS A 38 2.268 12.887 9.213 1.00 33.23 C ATOM 532 NE2 HIS A 38 1.180 12.307 9.674 1.00 45.53 N ATOM 0 H HIS A 38 4.020 10.418 12.221 1.00 33.31 H new ATOM 0 HA HIS A 38 2.318 8.435 11.079 1.00 43.32 H new ATOM 0 HB2 HIS A 38 4.698 9.915 9.906 1.00 51.53 H new ATOM 0 HB3 HIS A 38 3.537 8.973 8.992 1.00 51.53 H new ATOM 0 HD2 HIS A 38 0.789 10.275 10.407 1.00 52.12 H new ATOM 0 HE1 HIS A 38 2.344 13.911 8.878 1.00 33.23 H new ATOM 0 HE2 HIS A 38 0.267 12.751 9.771 1.00 45.53 H new ATOM 541 N ASP A 39 5.492 7.721 11.621 1.00 51.31 N ATOM 542 CA ASP A 39 6.450 6.623 11.722 1.00 20.21 C ATOM 543 C ASP A 39 6.125 5.746 12.917 1.00 71.25 C ATOM 544 O ASP A 39 6.161 4.517 12.826 1.00 21.12 O ATOM 545 CB ASP A 39 7.882 7.154 11.843 1.00 35.34 C ATOM 546 CG ASP A 39 8.344 7.882 10.599 1.00 43.13 C ATOM 547 OD1 ASP A 39 8.114 9.105 10.506 1.00 41.42 O ATOM 548 OD2 ASP A 39 8.936 7.235 9.707 1.00 54.24 O ATOM 0 H ASP A 39 5.844 8.620 11.949 1.00 51.31 H new ATOM 0 HA ASP A 39 6.376 6.029 10.811 1.00 20.21 H new ATOM 0 HB2 ASP A 39 7.944 7.828 12.697 1.00 35.34 H new ATOM 0 HB3 ASP A 39 8.557 6.322 12.044 1.00 35.34 H new ATOM 553 N VAL A 40 5.790 6.385 14.035 1.00 55.31 N ATOM 554 CA VAL A 40 5.441 5.666 15.256 1.00 20.20 C ATOM 555 C VAL A 40 4.254 4.739 15.016 1.00 20.22 C ATOM 556 O VAL A 40 4.244 3.605 15.489 1.00 13.01 O ATOM 557 CB VAL A 40 5.122 6.634 16.422 1.00 11.33 C ATOM 558 CG1 VAL A 40 4.620 5.878 17.648 1.00 54.32 C ATOM 559 CG2 VAL A 40 6.349 7.457 16.783 1.00 34.11 C ATOM 0 H VAL A 40 5.753 7.401 14.120 1.00 55.31 H new ATOM 0 HA VAL A 40 6.310 5.071 15.537 1.00 20.20 H new ATOM 0 HB VAL A 40 4.330 7.305 16.088 1.00 11.33 H new ATOM 0 HG11 VAL A 40 4.405 6.585 18.449 1.00 54.32 H new ATOM 0 HG12 VAL A 40 3.712 5.332 17.392 1.00 54.32 H new ATOM 0 HG13 VAL A 40 5.384 5.175 17.980 1.00 54.32 H new ATOM 0 HG21 VAL A 40 6.106 8.131 17.604 1.00 34.11 H new ATOM 0 HG22 VAL A 40 7.157 6.791 17.087 1.00 34.11 H new ATOM 0 HG23 VAL A 40 6.665 8.039 15.917 1.00 34.11 H new ATOM 569 N LYS A 41 3.270 5.223 14.262 1.00 54.44 N ATOM 570 CA LYS A 41 2.080 4.439 13.941 1.00 21.15 C ATOM 571 C LYS A 41 2.469 3.079 13.360 1.00 21.23 C ATOM 572 O LYS A 41 2.020 2.040 13.837 1.00 33.51 O ATOM 573 CB LYS A 41 1.205 5.195 12.934 1.00 11.53 C ATOM 574 CG LYS A 41 -0.197 4.623 12.745 1.00 73.13 C ATOM 575 CD LYS A 41 -1.137 5.025 13.876 1.00 21.30 C ATOM 576 CE LYS A 41 -0.971 4.154 15.111 1.00 30.35 C ATOM 577 NZ LYS A 41 -1.586 2.810 14.935 1.00 55.43 N ATOM 0 H LYS A 41 3.274 6.160 13.860 1.00 54.44 H new ATOM 0 HA LYS A 41 1.518 4.281 14.862 1.00 21.15 H new ATOM 0 HB2 LYS A 41 1.118 6.232 13.257 1.00 11.53 H new ATOM 0 HB3 LYS A 41 1.711 5.203 11.969 1.00 11.53 H new ATOM 0 HG2 LYS A 41 -0.604 4.969 11.795 1.00 73.13 H new ATOM 0 HG3 LYS A 41 -0.140 3.536 12.690 1.00 73.13 H new ATOM 0 HD2 LYS A 41 -0.954 6.066 14.143 1.00 21.30 H new ATOM 0 HD3 LYS A 41 -2.168 4.962 13.527 1.00 21.30 H new ATOM 0 HE2 LYS A 41 0.090 4.040 15.334 1.00 30.35 H new ATOM 0 HE3 LYS A 41 -1.425 4.651 15.968 1.00 30.35 H new ATOM 0 HZ1 LYS A 41 -1.449 2.250 15.800 1.00 55.43 H new ATOM 0 HZ2 LYS A 41 -2.604 2.916 14.748 1.00 55.43 H new ATOM 0 HZ3 LYS A 41 -1.135 2.324 14.133 1.00 55.43 H new ATOM 591 N ASP A 42 3.330 3.106 12.350 1.00 14.54 N ATOM 592 CA ASP A 42 3.755 1.891 11.656 1.00 14.21 C ATOM 593 C ASP A 42 4.571 0.974 12.567 1.00 73.42 C ATOM 594 O ASP A 42 4.291 -0.221 12.667 1.00 52.20 O ATOM 595 CB ASP A 42 4.574 2.255 10.415 1.00 14.23 C ATOM 596 CG ASP A 42 5.283 1.057 9.811 1.00 12.00 C ATOM 597 OD1 ASP A 42 4.622 0.232 9.142 1.00 1.12 O ATOM 598 OD2 ASP A 42 6.507 0.934 10.008 1.00 73.53 O ATOM 0 H ASP A 42 3.752 3.962 11.989 1.00 14.54 H new ATOM 0 HA ASP A 42 2.857 1.350 11.356 1.00 14.21 H new ATOM 0 HB2 ASP A 42 3.916 2.698 9.667 1.00 14.23 H new ATOM 0 HB3 ASP A 42 5.311 3.013 10.680 1.00 14.23 H new ATOM 603 N VAL A 43 5.571 1.540 13.230 1.00 73.42 N ATOM 604 CA VAL A 43 6.468 0.760 14.077 1.00 54.51 C ATOM 605 C VAL A 43 5.729 0.162 15.272 1.00 65.23 C ATOM 606 O VAL A 43 5.873 -1.025 15.567 1.00 4.05 O ATOM 607 CB VAL A 43 7.654 1.613 14.584 1.00 32.33 C ATOM 608 CG1 VAL A 43 8.585 0.780 15.453 1.00 32.22 C ATOM 609 CG2 VAL A 43 8.414 2.217 13.411 1.00 52.31 C ATOM 0 H VAL A 43 5.783 2.537 13.198 1.00 73.42 H new ATOM 0 HA VAL A 43 6.855 -0.050 13.459 1.00 54.51 H new ATOM 0 HB VAL A 43 7.256 2.425 15.193 1.00 32.33 H new ATOM 0 HG11 VAL A 43 9.412 1.400 15.799 1.00 32.22 H new ATOM 0 HG12 VAL A 43 8.035 0.397 16.312 1.00 32.22 H new ATOM 0 HG13 VAL A 43 8.976 -0.055 14.871 1.00 32.22 H new ATOM 0 HG21 VAL A 43 9.245 2.814 13.785 1.00 52.31 H new ATOM 0 HG22 VAL A 43 8.798 1.418 12.776 1.00 52.31 H new ATOM 0 HG23 VAL A 43 7.744 2.851 12.831 1.00 52.31 H new ATOM 619 N LEU A 44 4.915 0.978 15.933 1.00 25.13 N ATOM 620 CA LEU A 44 4.200 0.554 17.133 1.00 71.30 C ATOM 621 C LEU A 44 3.193 -0.548 16.811 1.00 4.12 C ATOM 622 O LEU A 44 2.926 -1.421 17.642 1.00 55.32 O ATOM 623 CB LEU A 44 3.484 1.750 17.773 1.00 31.45 C ATOM 624 CG LEU A 44 2.777 1.467 19.099 1.00 54.53 C ATOM 625 CD1 LEU A 44 3.786 1.074 20.169 1.00 60.24 C ATOM 626 CD2 LEU A 44 1.974 2.683 19.535 1.00 45.44 C ATOM 0 H LEU A 44 4.733 1.943 15.656 1.00 25.13 H new ATOM 0 HA LEU A 44 4.929 0.155 17.838 1.00 71.30 H new ATOM 0 HB2 LEU A 44 4.214 2.544 17.934 1.00 31.45 H new ATOM 0 HB3 LEU A 44 2.749 2.132 17.064 1.00 31.45 H new ATOM 0 HG LEU A 44 2.091 0.632 18.958 1.00 54.53 H new ATOM 0 HD11 LEU A 44 3.265 0.876 21.106 1.00 60.24 H new ATOM 0 HD12 LEU A 44 4.319 0.177 19.854 1.00 60.24 H new ATOM 0 HD13 LEU A 44 4.497 1.887 20.314 1.00 60.24 H new ATOM 0 HD21 LEU A 44 1.475 2.470 20.480 1.00 45.44 H new ATOM 0 HD22 LEU A 44 2.643 3.534 19.662 1.00 45.44 H new ATOM 0 HD23 LEU A 44 1.228 2.918 18.776 1.00 45.44 H new ATOM 638 N ASP A 45 2.628 -0.504 15.612 1.00 64.25 N ATOM 639 CA ASP A 45 1.684 -1.531 15.181 1.00 21.50 C ATOM 640 C ASP A 45 2.419 -2.790 14.752 1.00 3.31 C ATOM 641 O ASP A 45 1.879 -3.893 14.827 1.00 64.32 O ATOM 642 CB ASP A 45 0.817 -1.030 14.023 1.00 31.50 C ATOM 643 CG ASP A 45 -0.215 -0.001 14.445 1.00 43.53 C ATOM 644 OD1 ASP A 45 -0.499 0.113 15.657 1.00 61.31 O ATOM 645 OD2 ASP A 45 -0.760 0.695 13.560 1.00 73.25 O ATOM 0 H ASP A 45 2.804 0.227 14.923 1.00 64.25 H new ATOM 0 HA ASP A 45 1.040 -1.762 16.030 1.00 21.50 H new ATOM 0 HB2 ASP A 45 1.461 -0.596 13.258 1.00 31.50 H new ATOM 0 HB3 ASP A 45 0.308 -1.879 13.566 1.00 31.50 H new ATOM 650 N SER A 46 3.654 -2.625 14.305 1.00 41.20 N ATOM 651 CA SER A 46 4.437 -3.748 13.828 1.00 24.22 C ATOM 652 C SER A 46 5.014 -4.533 15.005 1.00 71.11 C ATOM 653 O SER A 46 4.768 -5.732 15.137 1.00 52.20 O ATOM 654 CB SER A 46 5.561 -3.258 12.904 1.00 54.13 C ATOM 655 OG SER A 46 6.148 -4.332 12.188 1.00 32.41 O ATOM 0 H SER A 46 4.133 -1.725 14.264 1.00 41.20 H new ATOM 0 HA SER A 46 3.786 -4.411 13.259 1.00 24.22 H new ATOM 0 HB2 SER A 46 5.163 -2.525 12.202 1.00 54.13 H new ATOM 0 HB3 SER A 46 6.325 -2.752 13.495 1.00 54.13 H new ATOM 0 HG SER A 46 6.859 -3.988 11.607 1.00 32.41 H new ATOM 661 N VAL A 47 5.754 -3.851 15.872 1.00 71.45 N ATOM 662 CA VAL A 47 6.445 -4.511 16.969 1.00 5.20 C ATOM 663 C VAL A 47 6.251 -3.743 18.279 1.00 30.23 C ATOM 664 O VAL A 47 6.216 -2.511 18.288 1.00 33.02 O ATOM 665 CB VAL A 47 7.956 -4.667 16.659 1.00 4.11 C ATOM 666 CG1 VAL A 47 8.614 -3.312 16.430 1.00 50.40 C ATOM 667 CG2 VAL A 47 8.668 -5.434 17.767 1.00 12.31 C ATOM 0 H VAL A 47 5.890 -2.841 15.835 1.00 71.45 H new ATOM 0 HA VAL A 47 6.012 -5.505 17.083 1.00 5.20 H new ATOM 0 HB VAL A 47 8.046 -5.244 15.739 1.00 4.11 H new ATOM 0 HG11 VAL A 47 9.673 -3.454 16.215 1.00 50.40 H new ATOM 0 HG12 VAL A 47 8.136 -2.813 15.587 1.00 50.40 H new ATOM 0 HG13 VAL A 47 8.504 -2.698 17.324 1.00 50.40 H new ATOM 0 HG21 VAL A 47 9.726 -5.528 17.522 1.00 12.31 H new ATOM 0 HG22 VAL A 47 8.560 -4.897 18.709 1.00 12.31 H new ATOM 0 HG23 VAL A 47 8.228 -6.427 17.863 1.00 12.31 H new ATOM 677 N LEU A 48 6.097 -4.481 19.369 1.00 53.24 N ATOM 678 CA LEU A 48 5.945 -3.895 20.693 1.00 61.01 C ATOM 679 C LEU A 48 6.154 -4.967 21.752 1.00 35.10 C ATOM 680 O LEU A 48 7.172 -4.906 22.470 1.00 52.42 O ATOM 681 CB LEU A 48 4.562 -3.260 20.857 1.00 22.12 C ATOM 682 CG LEU A 48 4.321 -2.567 22.197 1.00 33.34 C ATOM 683 CD1 LEU A 48 5.243 -1.367 22.357 1.00 53.33 C ATOM 684 CD2 LEU A 48 2.867 -2.149 22.320 1.00 75.35 C ATOM 685 OXT LEU A 48 5.324 -5.898 21.820 1.00 0.00 O ATOM 0 H LEU A 48 6.074 -5.501 19.361 1.00 53.24 H new ATOM 0 HA LEU A 48 6.694 -3.112 20.813 1.00 61.01 H new ATOM 0 HB2 LEU A 48 4.416 -2.533 20.058 1.00 22.12 H new ATOM 0 HB3 LEU A 48 3.806 -4.034 20.725 1.00 22.12 H new ATOM 0 HG LEU A 48 4.546 -3.273 22.996 1.00 33.34 H new ATOM 0 HD11 LEU A 48 5.054 -0.889 23.318 1.00 53.33 H new ATOM 0 HD12 LEU A 48 6.281 -1.697 22.314 1.00 53.33 H new ATOM 0 HD13 LEU A 48 5.055 -0.654 21.554 1.00 53.33 H new ATOM 0 HD21 LEU A 48 2.710 -1.657 23.280 1.00 75.35 H new ATOM 0 HD22 LEU A 48 2.617 -1.460 21.513 1.00 75.35 H new ATOM 0 HD23 LEU A 48 2.228 -3.030 22.255 1.00 75.35 H new TER 697 LEU A 48