USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 206 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 GLY N :NH3+ -132:sc= 0.0527 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 83:sc= 0.0274 USER MOD Single : A 22 THR OG1 : rot 84:sc= 0.264 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.532 0.030 -2.208 1.00 35.14 N ATOM 2 CA GLY A 1 2.265 -0.502 -1.074 1.00 1.41 C ATOM 3 C GLY A 1 3.645 0.111 -0.938 1.00 30.34 C ATOM 4 O GLY A 1 3.883 1.229 -1.395 1.00 31.11 O ATOM 0 H1 GLY A 1 0.573 0.296 -1.907 1.00 35.14 H new ATOM 0 H2 GLY A 1 2.024 0.869 -2.577 1.00 35.14 H new ATOM 0 H3 GLY A 1 1.473 -0.693 -2.953 1.00 35.14 H new ATOM 0 HA2 GLY A 1 1.698 -0.320 -0.161 1.00 1.41 H new ATOM 0 HA3 GLY A 1 2.359 -1.583 -1.181 1.00 1.41 H new ATOM 8 N ILE A 2 4.556 -0.622 -0.306 1.00 32.01 N ATOM 9 CA ILE A 2 5.919 -0.144 -0.110 1.00 53.44 C ATOM 10 C ILE A 2 6.600 0.136 -1.446 1.00 21.24 C ATOM 11 O ILE A 2 7.544 0.921 -1.520 1.00 63.14 O ATOM 12 CB ILE A 2 6.764 -1.159 0.682 1.00 55.21 C ATOM 13 CG1 ILE A 2 6.047 -1.552 1.976 1.00 43.15 C ATOM 14 CG2 ILE A 2 8.138 -0.582 0.985 1.00 1.44 C ATOM 15 CD1 ILE A 2 5.736 -0.376 2.875 1.00 22.42 C ATOM 0 H ILE A 2 4.375 -1.549 0.079 1.00 32.01 H new ATOM 0 HA ILE A 2 5.850 0.782 0.461 1.00 53.44 H new ATOM 0 HB ILE A 2 6.894 -2.055 0.074 1.00 55.21 H new ATOM 0 HG12 ILE A 2 5.118 -2.064 1.726 1.00 43.15 H new ATOM 0 HG13 ILE A 2 6.665 -2.264 2.523 1.00 43.15 H new ATOM 0 HG21 ILE A 2 8.723 -1.311 1.545 1.00 1.44 H new ATOM 0 HG22 ILE A 2 8.648 -0.348 0.051 1.00 1.44 H new ATOM 0 HG23 ILE A 2 8.029 0.327 1.577 1.00 1.44 H new ATOM 0 HD11 ILE A 2 5.228 -0.729 3.773 1.00 22.42 H new ATOM 0 HD12 ILE A 2 6.664 0.123 3.155 1.00 22.42 H new ATOM 0 HD13 ILE A 2 5.092 0.326 2.346 1.00 22.42 H new ATOM 27 N GLY A 3 6.113 -0.512 -2.500 1.00 31.13 N ATOM 28 CA GLY A 3 6.686 -0.319 -3.819 1.00 13.10 C ATOM 29 C GLY A 3 6.679 1.135 -4.247 1.00 11.33 C ATOM 30 O GLY A 3 7.402 1.524 -5.164 1.00 41.12 O ATOM 0 H GLY A 3 5.332 -1.167 -2.464 1.00 31.13 H new ATOM 0 HA2 GLY A 3 7.710 -0.691 -3.825 1.00 13.10 H new ATOM 0 HA3 GLY A 3 6.128 -0.911 -4.544 1.00 13.10 H new ATOM 34 N LYS A 4 5.859 1.942 -3.582 1.00 74.01 N ATOM 35 CA LYS A 4 5.759 3.362 -3.898 1.00 21.01 C ATOM 36 C LYS A 4 6.892 4.146 -3.242 1.00 75.22 C ATOM 37 O LYS A 4 7.404 5.108 -3.813 1.00 2.13 O ATOM 38 CB LYS A 4 4.408 3.915 -3.437 1.00 25.42 C ATOM 39 CG LYS A 4 4.282 4.031 -1.928 1.00 31.43 C ATOM 40 CD LYS A 4 4.659 5.420 -1.442 1.00 30.04 C ATOM 41 CE LYS A 4 4.267 5.627 0.013 1.00 23.24 C ATOM 42 NZ LYS A 4 3.628 6.954 0.232 1.00 32.35 N ATOM 0 H LYS A 4 5.254 1.636 -2.820 1.00 74.01 H new ATOM 0 HA LYS A 4 5.841 3.475 -4.979 1.00 21.01 H new ATOM 0 HB2 LYS A 4 4.256 4.898 -3.883 1.00 25.42 H new ATOM 0 HB3 LYS A 4 3.614 3.269 -3.811 1.00 25.42 H new ATOM 0 HG2 LYS A 4 3.258 3.805 -1.629 1.00 31.43 H new ATOM 0 HG3 LYS A 4 4.924 3.291 -1.450 1.00 31.43 H new ATOM 0 HD2 LYS A 4 5.733 5.567 -1.555 1.00 30.04 H new ATOM 0 HD3 LYS A 4 4.168 6.170 -2.062 1.00 30.04 H new ATOM 0 HE2 LYS A 4 3.580 4.838 0.320 1.00 23.24 H new ATOM 0 HE3 LYS A 4 5.152 5.542 0.643 1.00 23.24 H new ATOM 0 HZ1 LYS A 4 3.376 7.056 1.236 1.00 32.35 H new ATOM 0 HZ2 LYS A 4 4.292 7.708 -0.037 1.00 32.35 H new ATOM 0 HZ3 LYS A 4 2.769 7.026 -0.350 1.00 32.35 H new ATOM 56 N ALA A 5 7.278 3.726 -2.042 1.00 14.53 N ATOM 57 CA ALA A 5 8.352 4.387 -1.311 1.00 13.33 C ATOM 58 C ALA A 5 9.718 3.920 -1.801 1.00 31.54 C ATOM 59 O ALA A 5 10.648 4.717 -1.933 1.00 33.50 O ATOM 60 CB ALA A 5 8.209 4.132 0.182 1.00 14.35 C ATOM 0 H ALA A 5 6.863 2.931 -1.555 1.00 14.53 H new ATOM 0 HA ALA A 5 8.277 5.459 -1.494 1.00 13.33 H new ATOM 0 HB1 ALA A 5 9.018 4.631 0.716 1.00 14.35 H new ATOM 0 HB2 ALA A 5 7.251 4.521 0.528 1.00 14.35 H new ATOM 0 HB3 ALA A 5 8.255 3.060 0.374 1.00 14.35 H new ATOM 66 N LEU A 6 9.833 2.623 -2.068 1.00 4.42 N ATOM 67 CA LEU A 6 11.087 2.049 -2.543 1.00 23.11 C ATOM 68 C LEU A 6 11.439 2.580 -3.929 1.00 4.54 C ATOM 69 O LEU A 6 12.610 2.799 -4.243 1.00 74.42 O ATOM 70 CB LEU A 6 10.990 0.523 -2.579 1.00 65.31 C ATOM 71 CG LEU A 6 12.305 -0.238 -2.397 1.00 54.34 C ATOM 72 CD1 LEU A 6 13.260 0.067 -3.541 1.00 72.50 C ATOM 73 CD2 LEU A 6 12.942 0.111 -1.060 1.00 42.04 C ATOM 0 H LEU A 6 9.074 1.950 -1.964 1.00 4.42 H new ATOM 0 HA LEU A 6 11.877 2.341 -1.851 1.00 23.11 H new ATOM 0 HB2 LEU A 6 10.298 0.204 -1.799 1.00 65.31 H new ATOM 0 HB3 LEU A 6 10.552 0.229 -3.533 1.00 65.31 H new ATOM 0 HG LEU A 6 12.089 -1.306 -2.406 1.00 54.34 H new ATOM 0 HD11 LEU A 6 14.190 -0.483 -3.395 1.00 72.50 H new ATOM 0 HD12 LEU A 6 12.805 -0.234 -4.485 1.00 72.50 H new ATOM 0 HD13 LEU A 6 13.470 1.136 -3.564 1.00 72.50 H new ATOM 0 HD21 LEU A 6 13.876 -0.439 -0.947 1.00 42.04 H new ATOM 0 HD22 LEU A 6 13.144 1.181 -1.022 1.00 42.04 H new ATOM 0 HD23 LEU A 6 12.262 -0.159 -0.252 1.00 42.04 H new ATOM 85 N LYS A 7 10.419 2.789 -4.753 1.00 52.24 N ATOM 86 CA LYS A 7 10.618 3.299 -6.105 1.00 24.22 C ATOM 87 C LYS A 7 11.154 4.727 -6.074 1.00 75.12 C ATOM 88 O LYS A 7 12.024 5.092 -6.864 1.00 65.22 O ATOM 89 CB LYS A 7 9.305 3.252 -6.889 1.00 21.21 C ATOM 90 CG LYS A 7 9.383 3.926 -8.247 1.00 43.55 C ATOM 91 CD LYS A 7 8.366 3.348 -9.217 1.00 22.12 C ATOM 92 CE LYS A 7 6.942 3.628 -8.763 1.00 33.20 C ATOM 93 NZ LYS A 7 6.215 4.502 -9.725 1.00 11.23 N ATOM 0 H LYS A 7 9.444 2.613 -4.509 1.00 52.24 H new ATOM 0 HA LYS A 7 11.352 2.665 -6.601 1.00 24.22 H new ATOM 0 HB2 LYS A 7 9.010 2.212 -7.026 1.00 21.21 H new ATOM 0 HB3 LYS A 7 8.523 3.730 -6.300 1.00 21.21 H new ATOM 0 HG2 LYS A 7 9.211 4.996 -8.133 1.00 43.55 H new ATOM 0 HG3 LYS A 7 10.386 3.806 -8.656 1.00 43.55 H new ATOM 0 HD2 LYS A 7 8.524 3.774 -10.208 1.00 22.12 H new ATOM 0 HD3 LYS A 7 8.516 2.272 -9.305 1.00 22.12 H new ATOM 0 HE2 LYS A 7 6.405 2.686 -8.650 1.00 33.20 H new ATOM 0 HE3 LYS A 7 6.960 4.104 -7.782 1.00 33.20 H new ATOM 0 HZ1 LYS A 7 5.248 4.669 -9.380 1.00 11.23 H new ATOM 0 HZ2 LYS A 7 6.713 5.411 -9.813 1.00 11.23 H new ATOM 0 HZ3 LYS A 7 6.175 4.037 -10.654 1.00 11.23 H new ATOM 107 N LYS A 8 10.628 5.531 -5.156 1.00 41.23 N ATOM 108 CA LYS A 8 11.054 6.919 -5.020 1.00 23.10 C ATOM 109 C LYS A 8 12.360 7.013 -4.237 1.00 31.32 C ATOM 110 O LYS A 8 13.141 7.945 -4.424 1.00 64.42 O ATOM 111 CB LYS A 8 9.969 7.741 -4.322 1.00 55.33 C ATOM 112 CG LYS A 8 9.604 7.221 -2.943 1.00 35.12 C ATOM 113 CD LYS A 8 8.493 8.044 -2.312 1.00 72.02 C ATOM 114 CE LYS A 8 9.026 8.949 -1.212 1.00 35.00 C ATOM 115 NZ LYS A 8 7.991 9.907 -0.733 1.00 4.42 N ATOM 0 H LYS A 8 9.906 5.245 -4.495 1.00 41.23 H new ATOM 0 HA LYS A 8 11.220 7.321 -6.019 1.00 23.10 H new ATOM 0 HB2 LYS A 8 10.308 8.773 -4.234 1.00 55.33 H new ATOM 0 HB3 LYS A 8 9.075 7.751 -4.946 1.00 55.33 H new ATOM 0 HG2 LYS A 8 9.289 6.180 -3.017 1.00 35.12 H new ATOM 0 HG3 LYS A 8 10.484 7.243 -2.300 1.00 35.12 H new ATOM 0 HD2 LYS A 8 8.006 8.648 -3.078 1.00 72.02 H new ATOM 0 HD3 LYS A 8 7.734 7.378 -1.901 1.00 72.02 H new ATOM 0 HE2 LYS A 8 9.372 8.340 -0.377 1.00 35.00 H new ATOM 0 HE3 LYS A 8 9.889 9.502 -1.583 1.00 35.00 H new ATOM 0 HZ1 LYS A 8 8.393 10.506 0.016 1.00 4.42 H new ATOM 0 HZ2 LYS A 8 7.679 10.505 -1.524 1.00 4.42 H new ATOM 0 HZ3 LYS A 8 7.178 9.380 -0.356 1.00 4.42 H new ATOM 129 N ALA A 9 12.590 6.041 -3.360 1.00 72.41 N ATOM 130 CA ALA A 9 13.802 6.012 -2.552 1.00 3.34 C ATOM 131 C ALA A 9 15.047 5.952 -3.431 1.00 30.35 C ATOM 132 O ALA A 9 16.148 6.285 -2.990 1.00 74.44 O ATOM 133 CB ALA A 9 13.771 4.829 -1.595 1.00 42.50 C ATOM 0 H ALA A 9 11.952 5.263 -3.191 1.00 72.41 H new ATOM 0 HA ALA A 9 13.844 6.933 -1.971 1.00 3.34 H new ATOM 0 HB1 ALA A 9 14.683 4.820 -0.998 1.00 42.50 H new ATOM 0 HB2 ALA A 9 12.907 4.916 -0.936 1.00 42.50 H new ATOM 0 HB3 ALA A 9 13.701 3.902 -2.164 1.00 42.50 H new ATOM 139 N LYS A 10 14.866 5.524 -4.675 1.00 62.14 N ATOM 140 CA LYS A 10 15.974 5.420 -5.618 1.00 20.33 C ATOM 141 C LYS A 10 16.758 6.726 -5.682 1.00 3.41 C ATOM 142 O LYS A 10 17.982 6.722 -5.820 1.00 12.25 O ATOM 143 CB LYS A 10 15.454 5.056 -7.010 1.00 72.21 C ATOM 144 CG LYS A 10 14.627 6.154 -7.657 1.00 24.12 C ATOM 145 CD LYS A 10 13.965 5.673 -8.937 1.00 33.33 C ATOM 146 CE LYS A 10 14.995 5.294 -9.990 1.00 10.34 C ATOM 147 NZ LYS A 10 14.356 4.759 -11.223 1.00 61.55 N ATOM 0 H LYS A 10 13.962 5.243 -5.055 1.00 62.14 H new ATOM 0 HA LYS A 10 16.642 4.632 -5.269 1.00 20.33 H new ATOM 0 HB2 LYS A 10 16.301 4.822 -7.655 1.00 72.21 H new ATOM 0 HB3 LYS A 10 14.849 4.152 -6.938 1.00 72.21 H new ATOM 0 HG2 LYS A 10 13.864 6.496 -6.958 1.00 24.12 H new ATOM 0 HG3 LYS A 10 15.265 7.010 -7.876 1.00 24.12 H new ATOM 0 HD2 LYS A 10 13.332 4.812 -8.719 1.00 33.33 H new ATOM 0 HD3 LYS A 10 13.315 6.456 -9.328 1.00 33.33 H new ATOM 0 HE2 LYS A 10 15.595 6.168 -10.242 1.00 10.34 H new ATOM 0 HE3 LYS A 10 15.675 4.547 -9.580 1.00 10.34 H new ATOM 0 HZ1 LYS A 10 15.091 4.512 -11.916 1.00 61.55 H new ATOM 0 HZ2 LYS A 10 13.804 3.910 -10.987 1.00 61.55 H new ATOM 0 HZ3 LYS A 10 13.726 5.480 -11.629 1.00 61.55 H new ATOM 161 N LYS A 11 16.047 7.844 -5.580 1.00 73.22 N ATOM 162 CA LYS A 11 16.676 9.159 -5.624 1.00 34.42 C ATOM 163 C LYS A 11 17.412 9.453 -4.321 1.00 12.13 C ATOM 164 O LYS A 11 18.439 10.131 -4.316 1.00 74.41 O ATOM 165 CB LYS A 11 15.625 10.241 -5.884 1.00 62.33 C ATOM 166 CG LYS A 11 14.732 10.522 -4.688 1.00 70.24 C ATOM 167 CD LYS A 11 13.332 10.923 -5.121 1.00 14.05 C ATOM 168 CE LYS A 11 12.411 11.108 -3.924 1.00 74.32 C ATOM 169 NZ LYS A 11 11.969 12.522 -3.778 1.00 14.23 N ATOM 0 H LYS A 11 15.034 7.866 -5.466 1.00 73.22 H new ATOM 0 HA LYS A 11 17.400 9.161 -6.439 1.00 34.42 H new ATOM 0 HB2 LYS A 11 16.129 11.163 -6.175 1.00 62.33 H new ATOM 0 HB3 LYS A 11 15.004 9.937 -6.727 1.00 62.33 H new ATOM 0 HG2 LYS A 11 14.679 9.635 -4.056 1.00 70.24 H new ATOM 0 HG3 LYS A 11 15.169 11.318 -4.085 1.00 70.24 H new ATOM 0 HD2 LYS A 11 13.378 11.850 -5.693 1.00 14.05 H new ATOM 0 HD3 LYS A 11 12.922 10.160 -5.783 1.00 14.05 H new ATOM 0 HE2 LYS A 11 11.538 10.464 -4.034 1.00 74.32 H new ATOM 0 HE3 LYS A 11 12.927 10.793 -3.017 1.00 74.32 H new ATOM 0 HZ1 LYS A 11 11.343 12.607 -2.952 1.00 14.23 H new ATOM 0 HZ2 LYS A 11 12.800 13.134 -3.647 1.00 14.23 H new ATOM 0 HZ3 LYS A 11 11.455 12.815 -4.633 1.00 14.23 H new ATOM 183 N GLY A 12 16.880 8.938 -3.216 1.00 62.22 N ATOM 184 CA GLY A 12 17.501 9.156 -1.923 1.00 21.33 C ATOM 185 C GLY A 12 18.502 8.074 -1.571 1.00 24.44 C ATOM 186 O GLY A 12 18.888 7.929 -0.410 1.00 11.40 O ATOM 0 H GLY A 12 16.030 8.374 -3.194 1.00 62.22 H new ATOM 0 HA2 GLY A 12 18.002 10.124 -1.923 1.00 21.33 H new ATOM 0 HA3 GLY A 12 16.729 9.196 -1.155 1.00 21.33 H new ATOM 190 N ILE A 13 18.923 7.310 -2.573 1.00 44.34 N ATOM 191 CA ILE A 13 19.885 6.236 -2.363 1.00 63.50 C ATOM 192 C ILE A 13 21.127 6.743 -1.638 1.00 41.32 C ATOM 193 O ILE A 13 21.644 6.086 -0.736 1.00 2.22 O ATOM 194 CB ILE A 13 20.310 5.591 -3.696 1.00 1.31 C ATOM 195 CG1 ILE A 13 21.389 4.533 -3.455 1.00 50.41 C ATOM 196 CG2 ILE A 13 20.810 6.655 -4.663 1.00 35.44 C ATOM 197 CD1 ILE A 13 22.796 5.046 -3.670 1.00 70.51 C ATOM 0 H ILE A 13 18.613 7.415 -3.539 1.00 44.34 H new ATOM 0 HA ILE A 13 19.389 5.486 -1.747 1.00 63.50 H new ATOM 0 HB ILE A 13 19.442 5.103 -4.140 1.00 1.31 H new ATOM 0 HG12 ILE A 13 21.299 4.159 -2.435 1.00 50.41 H new ATOM 0 HG13 ILE A 13 21.213 3.688 -4.121 1.00 50.41 H new ATOM 0 HG21 ILE A 13 21.107 6.184 -5.600 1.00 35.44 H new ATOM 0 HG22 ILE A 13 20.015 7.375 -4.855 1.00 35.44 H new ATOM 0 HG23 ILE A 13 21.667 7.168 -4.228 1.00 35.44 H new ATOM 0 HD11 ILE A 13 23.509 4.243 -3.482 1.00 70.51 H new ATOM 0 HD12 ILE A 13 22.904 5.393 -4.698 1.00 70.51 H new ATOM 0 HD13 ILE A 13 22.991 5.872 -2.986 1.00 70.51 H new ATOM 209 N GLY A 14 21.600 7.920 -2.039 1.00 24.41 N ATOM 210 CA GLY A 14 22.777 8.497 -1.416 1.00 10.01 C ATOM 211 C GLY A 14 22.632 8.627 0.087 1.00 1.43 C ATOM 212 O GLY A 14 23.625 8.726 0.807 1.00 24.21 O ATOM 0 H GLY A 14 21.189 8.483 -2.783 1.00 24.41 H new ATOM 0 HA2 GLY A 14 23.645 7.877 -1.642 1.00 10.01 H new ATOM 0 HA3 GLY A 14 22.967 9.480 -1.846 1.00 10.01 H new ATOM 216 N ALA A 15 21.391 8.630 0.563 1.00 60.34 N ATOM 217 CA ALA A 15 21.120 8.749 1.990 1.00 72.22 C ATOM 218 C ALA A 15 21.284 7.406 2.694 1.00 41.03 C ATOM 219 O ALA A 15 21.488 7.350 3.907 1.00 50.35 O ATOM 220 CB ALA A 15 19.719 9.298 2.217 1.00 42.11 C ATOM 0 H ALA A 15 20.557 8.551 -0.019 1.00 60.34 H new ATOM 0 HA ALA A 15 21.844 9.444 2.415 1.00 72.22 H new ATOM 0 HB1 ALA A 15 19.530 9.382 3.287 1.00 42.11 H new ATOM 0 HB2 ALA A 15 19.635 10.282 1.756 1.00 42.11 H new ATOM 0 HB3 ALA A 15 18.987 8.624 1.771 1.00 42.11 H new ATOM 226 N VAL A 16 21.193 6.325 1.925 1.00 2.23 N ATOM 227 CA VAL A 16 21.332 4.982 2.475 1.00 2.15 C ATOM 228 C VAL A 16 22.738 4.754 3.020 1.00 72.13 C ATOM 229 O VAL A 16 22.956 3.880 3.860 1.00 61.34 O ATOM 230 CB VAL A 16 21.023 3.907 1.417 1.00 54.13 C ATOM 231 CG1 VAL A 16 21.160 2.515 2.013 1.00 34.35 C ATOM 232 CG2 VAL A 16 19.631 4.114 0.839 1.00 34.02 C ATOM 0 H VAL A 16 21.024 6.354 0.920 1.00 2.23 H new ATOM 0 HA VAL A 16 20.612 4.897 3.289 1.00 2.15 H new ATOM 0 HB VAL A 16 21.746 4.001 0.607 1.00 54.13 H new ATOM 0 HG11 VAL A 16 20.938 1.769 1.250 1.00 34.35 H new ATOM 0 HG12 VAL A 16 22.179 2.372 2.374 1.00 34.35 H new ATOM 0 HG13 VAL A 16 20.462 2.404 2.843 1.00 34.35 H new ATOM 0 HG21 VAL A 16 19.429 3.346 0.093 1.00 34.02 H new ATOM 0 HG22 VAL A 16 18.892 4.048 1.637 1.00 34.02 H new ATOM 0 HG23 VAL A 16 19.573 5.097 0.372 1.00 34.02 H new ATOM 242 N LEU A 17 23.689 5.546 2.537 1.00 71.44 N ATOM 243 CA LEU A 17 25.076 5.431 2.975 1.00 74.01 C ATOM 244 C LEU A 17 25.457 6.595 3.884 1.00 22.31 C ATOM 245 O LEU A 17 26.370 6.484 4.703 1.00 34.34 O ATOM 246 CB LEU A 17 26.011 5.386 1.766 1.00 63.44 C ATOM 247 CG LEU A 17 27.022 4.238 1.742 1.00 41.53 C ATOM 248 CD1 LEU A 17 27.990 4.355 2.909 1.00 15.13 C ATOM 249 CD2 LEU A 17 26.306 2.896 1.772 1.00 1.01 C ATOM 0 H LEU A 17 23.525 6.275 1.842 1.00 71.44 H new ATOM 0 HA LEU A 17 25.178 4.504 3.540 1.00 74.01 H new ATOM 0 HB2 LEU A 17 25.403 5.327 0.863 1.00 63.44 H new ATOM 0 HB3 LEU A 17 26.559 6.327 1.720 1.00 63.44 H new ATOM 0 HG LEU A 17 27.593 4.301 0.816 1.00 41.53 H new ATOM 0 HD11 LEU A 17 28.702 3.530 2.876 1.00 15.13 H new ATOM 0 HD12 LEU A 17 28.528 5.301 2.842 1.00 15.13 H new ATOM 0 HD13 LEU A 17 27.436 4.318 3.847 1.00 15.13 H new ATOM 0 HD21 LEU A 17 27.041 2.091 1.754 1.00 1.01 H new ATOM 0 HD22 LEU A 17 25.709 2.822 2.681 1.00 1.01 H new ATOM 0 HD23 LEU A 17 25.655 2.812 0.902 1.00 1.01 H new ATOM 261 N LYS A 18 24.752 7.711 3.736 1.00 74.33 N ATOM 262 CA LYS A 18 25.013 8.895 4.545 1.00 12.01 C ATOM 263 C LYS A 18 24.708 8.627 6.015 1.00 12.25 C ATOM 264 O LYS A 18 25.496 8.972 6.896 1.00 12.41 O ATOM 265 CB LYS A 18 24.175 10.074 4.046 1.00 15.20 C ATOM 266 CG LYS A 18 24.826 11.426 4.281 1.00 51.01 C ATOM 267 CD LYS A 18 24.434 12.428 3.208 1.00 62.34 C ATOM 268 CE LYS A 18 22.927 12.622 3.149 1.00 33.54 C ATOM 269 NZ LYS A 18 22.535 13.616 2.112 1.00 31.42 N ATOM 0 H LYS A 18 23.994 7.820 3.062 1.00 74.33 H new ATOM 0 HA LYS A 18 26.070 9.143 4.451 1.00 12.01 H new ATOM 0 HB2 LYS A 18 23.989 9.951 2.979 1.00 15.20 H new ATOM 0 HB3 LYS A 18 23.205 10.056 4.543 1.00 15.20 H new ATOM 0 HG2 LYS A 18 24.533 11.806 5.260 1.00 51.01 H new ATOM 0 HG3 LYS A 18 25.910 11.311 4.295 1.00 51.01 H new ATOM 0 HD2 LYS A 18 24.917 13.384 3.408 1.00 62.34 H new ATOM 0 HD3 LYS A 18 24.796 12.085 2.239 1.00 62.34 H new ATOM 0 HE2 LYS A 18 22.446 11.667 2.937 1.00 33.54 H new ATOM 0 HE3 LYS A 18 22.565 12.952 4.123 1.00 33.54 H new ATOM 0 HZ1 LYS A 18 21.500 13.719 2.104 1.00 31.42 H new ATOM 0 HZ2 LYS A 18 22.973 14.534 2.328 1.00 31.42 H new ATOM 0 HZ3 LYS A 18 22.858 13.290 1.179 1.00 31.42 H new ATOM 283 N VAL A 19 23.560 8.009 6.274 1.00 20.41 N ATOM 284 CA VAL A 19 23.153 7.692 7.638 1.00 55.03 C ATOM 285 C VAL A 19 23.776 6.383 8.108 1.00 61.43 C ATOM 286 O VAL A 19 24.078 6.215 9.290 1.00 34.11 O ATOM 287 CB VAL A 19 21.620 7.590 7.756 1.00 22.21 C ATOM 288 CG1 VAL A 19 20.984 8.968 7.656 1.00 74.41 C ATOM 289 CG2 VAL A 19 21.065 6.658 6.690 1.00 72.13 C ATOM 0 H VAL A 19 22.895 7.718 5.557 1.00 20.41 H new ATOM 0 HA VAL A 19 23.506 8.506 8.271 1.00 55.03 H new ATOM 0 HB VAL A 19 21.375 7.174 8.733 1.00 22.21 H new ATOM 0 HG11 VAL A 19 19.901 8.876 7.741 1.00 74.41 H new ATOM 0 HG12 VAL A 19 21.359 9.601 8.460 1.00 74.41 H new ATOM 0 HG13 VAL A 19 21.235 9.416 6.695 1.00 74.41 H new ATOM 0 HG21 VAL A 19 19.981 6.598 6.788 1.00 72.13 H new ATOM 0 HG22 VAL A 19 21.319 7.043 5.702 1.00 72.13 H new ATOM 0 HG23 VAL A 19 21.496 5.665 6.815 1.00 72.13 H new ATOM 299 N LEU A 20 23.968 5.457 7.175 1.00 74.34 N ATOM 300 CA LEU A 20 24.557 4.160 7.493 1.00 54.54 C ATOM 301 C LEU A 20 25.886 4.330 8.221 1.00 13.34 C ATOM 302 O LEU A 20 26.327 3.439 8.948 1.00 60.15 O ATOM 303 CB LEU A 20 24.763 3.345 6.215 1.00 20.10 C ATOM 304 CG LEU A 20 23.822 2.156 6.019 1.00 61.45 C ATOM 305 CD1 LEU A 20 24.166 1.409 4.739 1.00 32.21 C ATOM 306 CD2 LEU A 20 23.887 1.221 7.218 1.00 75.14 C ATOM 0 H LEU A 20 23.725 5.580 6.192 1.00 74.34 H new ATOM 0 HA LEU A 20 23.870 3.627 8.150 1.00 54.54 H new ATOM 0 HB2 LEU A 20 24.655 4.013 5.360 1.00 20.10 H new ATOM 0 HB3 LEU A 20 25.789 2.977 6.204 1.00 20.10 H new ATOM 0 HG LEU A 20 22.803 2.534 5.933 1.00 61.45 H new ATOM 0 HD11 LEU A 20 23.486 0.566 4.616 1.00 32.21 H new ATOM 0 HD12 LEU A 20 24.068 2.082 3.887 1.00 32.21 H new ATOM 0 HD13 LEU A 20 25.191 1.043 4.796 1.00 32.21 H new ATOM 0 HD21 LEU A 20 23.211 0.381 7.061 1.00 75.14 H new ATOM 0 HD22 LEU A 20 24.905 0.850 7.336 1.00 75.14 H new ATOM 0 HD23 LEU A 20 23.591 1.761 8.117 1.00 75.14 H new ATOM 318 N THR A 21 26.520 5.482 8.025 1.00 53.32 N ATOM 319 CA THR A 21 27.798 5.770 8.664 1.00 54.14 C ATOM 320 C THR A 21 27.620 6.030 10.155 1.00 25.12 C ATOM 321 O THR A 21 28.517 5.759 10.955 1.00 44.25 O ATOM 322 CB THR A 21 28.486 6.989 8.020 1.00 74.30 C ATOM 323 OG1 THR A 21 28.219 7.015 6.613 1.00 2.33 O ATOM 324 CG2 THR A 21 29.988 6.949 8.256 1.00 11.31 C ATOM 0 H THR A 21 26.169 6.231 7.428 1.00 53.32 H new ATOM 0 HA THR A 21 28.427 4.891 8.524 1.00 54.14 H new ATOM 0 HB THR A 21 28.086 7.891 8.482 1.00 74.30 H new ATOM 0 HG1 THR A 21 27.347 7.433 6.453 1.00 2.33 H new ATOM 0 HG21 THR A 21 30.452 7.819 7.792 1.00 11.31 H new ATOM 0 HG22 THR A 21 30.188 6.958 9.327 1.00 11.31 H new ATOM 0 HG23 THR A 21 30.401 6.041 7.818 1.00 11.31 H new ATOM 332 N THR A 22 26.457 6.556 10.526 1.00 42.34 N ATOM 333 CA THR A 22 26.163 6.853 11.922 1.00 55.13 C ATOM 334 C THR A 22 26.307 5.609 12.791 1.00 50.14 C ATOM 335 O THR A 22 26.549 5.704 13.993 1.00 45.51 O ATOM 336 CB THR A 22 24.739 7.419 12.087 1.00 24.15 C ATOM 337 OG1 THR A 22 24.516 8.468 11.139 1.00 75.34 O ATOM 338 CG2 THR A 22 24.529 7.950 13.497 1.00 2.23 C ATOM 0 H THR A 22 25.703 6.785 9.878 1.00 42.34 H new ATOM 0 HA THR A 22 26.885 7.603 12.245 1.00 55.13 H new ATOM 0 HB THR A 22 24.028 6.612 11.909 1.00 24.15 H new ATOM 0 HG1 THR A 22 24.248 8.081 10.279 1.00 75.34 H new ATOM 0 HG21 THR A 22 23.517 8.344 13.590 1.00 2.23 H new ATOM 0 HG22 THR A 22 24.671 7.142 14.215 1.00 2.23 H new ATOM 0 HG23 THR A 22 25.248 8.744 13.697 1.00 2.23 H new ATOM 346 N GLY A 23 26.157 4.441 12.174 1.00 71.25 N ATOM 347 CA GLY A 23 26.275 3.194 12.907 1.00 52.03 C ATOM 348 C GLY A 23 27.385 2.310 12.373 1.00 11.42 C ATOM 349 O GLY A 23 27.765 1.326 13.009 1.00 41.21 O ATOM 0 H GLY A 23 25.956 4.336 11.180 1.00 71.25 H new ATOM 0 HA2 GLY A 23 26.462 3.411 13.959 1.00 52.03 H new ATOM 0 HA3 GLY A 23 25.329 2.655 12.856 1.00 52.03 H new ATOM 353 N LEU A 24 27.906 2.660 11.202 1.00 33.21 N ATOM 354 CA LEU A 24 28.978 1.890 10.582 1.00 44.14 C ATOM 355 C LEU A 24 30.210 1.851 11.480 1.00 24.11 C ATOM 356 O LEU A 24 30.303 2.595 12.456 1.00 24.01 O ATOM 357 CB LEU A 24 29.343 2.490 9.223 1.00 41.14 C ATOM 358 CG LEU A 24 30.391 1.727 8.412 1.00 40.25 C ATOM 359 CD1 LEU A 24 29.721 0.753 7.455 1.00 14.30 C ATOM 360 CD2 LEU A 24 31.285 2.695 7.650 1.00 13.42 C ATOM 0 H LEU A 24 27.603 3.472 10.663 1.00 33.21 H new ATOM 0 HA LEU A 24 28.623 0.869 10.439 1.00 44.14 H new ATOM 0 HB2 LEU A 24 28.434 2.565 8.626 1.00 41.14 H new ATOM 0 HB3 LEU A 24 29.705 3.506 9.382 1.00 41.14 H new ATOM 0 HG LEU A 24 31.012 1.157 9.103 1.00 40.25 H new ATOM 0 HD11 LEU A 24 30.483 0.219 6.887 1.00 14.30 H new ATOM 0 HD12 LEU A 24 29.124 0.038 8.022 1.00 14.30 H new ATOM 0 HD13 LEU A 24 29.075 1.302 6.770 1.00 14.30 H new ATOM 0 HD21 LEU A 24 32.025 2.134 7.079 1.00 13.42 H new ATOM 0 HD22 LEU A 24 30.678 3.292 6.970 1.00 13.42 H new ATOM 0 HD23 LEU A 24 31.794 3.352 8.355 1.00 13.42 H new TER 372 LEU A 24