USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 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+ 180:sc= 0 (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+ -162:sc= 0 (180deg=-0.146) USER MOD Single : A 11 LYS NZ :NH3+ -165:sc= -0.0179 (180deg=-0.409) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0625 USER MOD Single : A 22 THR OG1 : rot 84:sc= 0.305 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.801 -1.383 -5.019 1.00 71.42 N ATOM 2 CA GLY A 1 0.512 -0.080 -4.450 1.00 44.24 C ATOM 3 C GLY A 1 1.704 0.512 -3.724 1.00 13.22 C ATOM 4 O GLY A 1 2.192 1.582 -4.088 1.00 40.41 O ATOM 0 H1 GLY A 1 -0.045 -1.745 -5.504 1.00 71.42 H new ATOM 0 H2 GLY A 1 1.582 -1.299 -5.701 1.00 71.42 H new ATOM 0 H3 GLY A 1 1.073 -2.040 -4.260 1.00 71.42 H new ATOM 0 HA2 GLY A 1 0.200 0.599 -5.244 1.00 44.24 H new ATOM 0 HA3 GLY A 1 -0.325 -0.167 -3.757 1.00 44.24 H new ATOM 8 N ILE A 2 2.172 -0.184 -2.693 1.00 53.51 N ATOM 9 CA ILE A 2 3.313 0.281 -1.914 1.00 34.43 C ATOM 10 C ILE A 2 4.552 0.432 -2.790 1.00 33.25 C ATOM 11 O ILE A 2 5.490 1.146 -2.438 1.00 55.44 O ATOM 12 CB ILE A 2 3.631 -0.682 -0.754 1.00 45.05 C ATOM 13 CG1 ILE A 2 2.386 -0.911 0.104 1.00 30.41 C ATOM 14 CG2 ILE A 2 4.771 -0.133 0.091 1.00 31.43 C ATOM 15 CD1 ILE A 2 1.813 0.360 0.690 1.00 41.34 C ATOM 0 H ILE A 2 1.779 -1.071 -2.378 1.00 53.51 H new ATOM 0 HA ILE A 2 3.041 1.254 -1.504 1.00 34.43 H new ATOM 0 HB ILE A 2 3.942 -1.640 -1.171 1.00 45.05 H new ATOM 0 HG12 ILE A 2 1.622 -1.399 -0.502 1.00 30.41 H new ATOM 0 HG13 ILE A 2 2.635 -1.595 0.915 1.00 30.41 H new ATOM 0 HG21 ILE A 2 4.985 -0.824 0.907 1.00 31.43 H new ATOM 0 HG22 ILE A 2 5.660 -0.017 -0.529 1.00 31.43 H new ATOM 0 HG23 ILE A 2 4.486 0.836 0.501 1.00 31.43 H new ATOM 0 HD11 ILE A 2 0.932 0.121 1.286 1.00 41.34 H new ATOM 0 HD12 ILE A 2 2.561 0.838 1.323 1.00 41.34 H new ATOM 0 HD13 ILE A 2 1.532 1.038 -0.116 1.00 41.34 H new ATOM 27 N GLY A 3 4.547 -0.245 -3.934 1.00 24.52 N ATOM 28 CA GLY A 3 5.676 -0.172 -4.844 1.00 14.24 C ATOM 29 C GLY A 3 5.993 1.251 -5.259 1.00 64.11 C ATOM 30 O GLY A 3 7.087 1.533 -5.749 1.00 3.44 O ATOM 0 H GLY A 3 3.782 -0.843 -4.247 1.00 24.52 H new ATOM 0 HA2 GLY A 3 6.552 -0.612 -4.368 1.00 14.24 H new ATOM 0 HA3 GLY A 3 5.463 -0.767 -5.732 1.00 14.24 H new ATOM 34 N LYS A 4 5.035 2.150 -5.066 1.00 13.24 N ATOM 35 CA LYS A 4 5.216 3.552 -5.424 1.00 23.04 C ATOM 36 C LYS A 4 5.990 4.295 -4.339 1.00 31.21 C ATOM 37 O LYS A 4 6.809 5.164 -4.633 1.00 45.30 O ATOM 38 CB LYS A 4 3.859 4.223 -5.647 1.00 30.40 C ATOM 39 CG LYS A 4 3.017 4.327 -4.387 1.00 23.31 C ATOM 40 CD LYS A 4 3.192 5.675 -3.709 1.00 45.32 C ATOM 41 CE LYS A 4 2.780 5.622 -2.246 1.00 73.32 C ATOM 42 NZ LYS A 4 1.354 6.007 -2.058 1.00 12.43 N ATOM 0 H LYS A 4 4.124 1.933 -4.663 1.00 13.24 H new ATOM 0 HA LYS A 4 5.791 3.593 -6.349 1.00 23.04 H new ATOM 0 HB2 LYS A 4 4.020 5.223 -6.050 1.00 30.40 H new ATOM 0 HB3 LYS A 4 3.305 3.661 -6.399 1.00 30.40 H new ATOM 0 HG2 LYS A 4 1.967 4.178 -4.637 1.00 23.31 H new ATOM 0 HG3 LYS A 4 3.296 3.532 -3.695 1.00 23.31 H new ATOM 0 HD2 LYS A 4 4.233 5.988 -3.783 1.00 45.32 H new ATOM 0 HD3 LYS A 4 2.596 6.425 -4.229 1.00 45.32 H new ATOM 0 HE2 LYS A 4 2.938 4.615 -1.860 1.00 73.32 H new ATOM 0 HE3 LYS A 4 3.416 6.290 -1.665 1.00 73.32 H new ATOM 0 HZ1 LYS A 4 1.112 5.958 -1.048 1.00 12.43 H new ATOM 0 HZ2 LYS A 4 1.208 6.977 -2.403 1.00 12.43 H new ATOM 0 HZ3 LYS A 4 0.745 5.355 -2.592 1.00 12.43 H new ATOM 56 N ALA A 5 5.725 3.945 -3.084 1.00 54.15 N ATOM 57 CA ALA A 5 6.399 4.576 -1.957 1.00 15.33 C ATOM 58 C ALA A 5 7.784 3.977 -1.740 1.00 12.05 C ATOM 59 O ALA A 5 8.738 4.690 -1.427 1.00 1.32 O ATOM 60 CB ALA A 5 5.558 4.439 -0.696 1.00 3.03 C ATOM 0 H ALA A 5 5.048 3.228 -2.823 1.00 54.15 H new ATOM 0 HA ALA A 5 6.522 5.635 -2.185 1.00 15.33 H new ATOM 0 HB1 ALA A 5 6.073 4.915 0.138 1.00 3.03 H new ATOM 0 HB2 ALA A 5 4.592 4.921 -0.849 1.00 3.03 H new ATOM 0 HB3 ALA A 5 5.405 3.383 -0.473 1.00 3.03 H new ATOM 66 N LEU A 6 7.888 2.663 -1.906 1.00 55.23 N ATOM 67 CA LEU A 6 9.157 1.967 -1.728 1.00 1.23 C ATOM 68 C LEU A 6 10.113 2.274 -2.876 1.00 52.52 C ATOM 69 O LEU A 6 11.326 2.103 -2.752 1.00 74.01 O ATOM 70 CB LEU A 6 8.925 0.458 -1.632 1.00 40.21 C ATOM 71 CG LEU A 6 9.744 -0.281 -0.574 1.00 25.21 C ATOM 72 CD1 LEU A 6 11.225 0.032 -0.730 1.00 35.20 C ATOM 73 CD2 LEU A 6 9.265 0.084 0.823 1.00 33.13 C ATOM 0 H LEU A 6 7.108 2.058 -2.164 1.00 55.23 H new ATOM 0 HA LEU A 6 9.608 2.319 -0.800 1.00 1.23 H new ATOM 0 HB2 LEU A 6 7.868 0.285 -1.430 1.00 40.21 H new ATOM 0 HB3 LEU A 6 9.140 0.015 -2.604 1.00 40.21 H new ATOM 0 HG LEU A 6 9.603 -1.352 -0.717 1.00 25.21 H new ATOM 0 HD11 LEU A 6 11.792 -0.503 0.032 1.00 35.20 H new ATOM 0 HD12 LEU A 6 11.561 -0.281 -1.719 1.00 35.20 H new ATOM 0 HD13 LEU A 6 11.384 1.104 -0.615 1.00 35.20 H new ATOM 0 HD21 LEU A 6 9.860 -0.452 1.563 1.00 33.13 H new ATOM 0 HD22 LEU A 6 9.376 1.157 0.977 1.00 33.13 H new ATOM 0 HD23 LEU A 6 8.216 -0.192 0.932 1.00 33.13 H new ATOM 85 N LYS A 7 9.559 2.732 -3.994 1.00 34.31 N ATOM 86 CA LYS A 7 10.361 3.067 -5.164 1.00 54.15 C ATOM 87 C LYS A 7 11.000 4.443 -5.010 1.00 54.51 C ATOM 88 O LYS A 7 12.088 4.696 -5.527 1.00 71.15 O ATOM 89 CB LYS A 7 9.496 3.033 -6.427 1.00 64.01 C ATOM 90 CG LYS A 7 10.224 3.503 -7.675 1.00 12.01 C ATOM 91 CD LYS A 7 10.182 2.454 -8.773 1.00 63.31 C ATOM 92 CE LYS A 7 10.880 1.172 -8.346 1.00 25.22 C ATOM 93 NZ LYS A 7 11.040 0.222 -9.482 1.00 2.13 N ATOM 0 H LYS A 7 8.557 2.880 -4.114 1.00 34.31 H new ATOM 0 HA LYS A 7 11.155 2.325 -5.254 1.00 54.15 H new ATOM 0 HB2 LYS A 7 9.139 2.015 -6.586 1.00 64.01 H new ATOM 0 HB3 LYS A 7 8.617 3.658 -6.272 1.00 64.01 H new ATOM 0 HG2 LYS A 7 9.771 4.427 -8.035 1.00 12.01 H new ATOM 0 HG3 LYS A 7 11.261 3.731 -7.428 1.00 12.01 H new ATOM 0 HD2 LYS A 7 9.145 2.237 -9.031 1.00 63.31 H new ATOM 0 HD3 LYS A 7 10.658 2.847 -9.671 1.00 63.31 H new ATOM 0 HE2 LYS A 7 11.860 1.412 -7.933 1.00 25.22 H new ATOM 0 HE3 LYS A 7 10.307 0.694 -7.551 1.00 25.22 H new ATOM 0 HZ1 LYS A 7 11.520 -0.639 -9.150 1.00 2.13 H new ATOM 0 HZ2 LYS A 7 10.104 -0.028 -9.860 1.00 2.13 H new ATOM 0 HZ3 LYS A 7 11.608 0.668 -10.230 1.00 2.13 H new ATOM 107 N LYS A 8 10.317 5.331 -4.294 1.00 22.51 N ATOM 108 CA LYS A 8 10.819 6.681 -4.068 1.00 73.13 C ATOM 109 C LYS A 8 12.162 6.649 -3.347 1.00 23.12 C ATOM 110 O LYS A 8 12.964 7.574 -3.467 1.00 42.43 O ATOM 111 CB LYS A 8 9.809 7.492 -3.253 1.00 43.41 C ATOM 112 CG LYS A 8 9.970 7.331 -1.751 1.00 73.54 C ATOM 113 CD LYS A 8 8.654 7.550 -1.023 1.00 43.12 C ATOM 114 CE LYS A 8 8.739 7.101 0.427 1.00 35.34 C ATOM 115 NZ LYS A 8 7.518 7.473 1.195 1.00 3.53 N ATOM 0 H LYS A 8 9.414 5.139 -3.860 1.00 22.51 H new ATOM 0 HA LYS A 8 10.960 7.157 -5.038 1.00 73.13 H new ATOM 0 HB2 LYS A 8 9.911 8.546 -3.510 1.00 43.41 H new ATOM 0 HB3 LYS A 8 8.801 7.191 -3.536 1.00 43.41 H new ATOM 0 HG2 LYS A 8 10.348 6.333 -1.529 1.00 73.54 H new ATOM 0 HG3 LYS A 8 10.712 8.041 -1.385 1.00 73.54 H new ATOM 0 HD2 LYS A 8 8.386 8.606 -1.063 1.00 43.12 H new ATOM 0 HD3 LYS A 8 7.861 7.000 -1.530 1.00 43.12 H new ATOM 0 HE2 LYS A 8 8.877 6.020 0.465 1.00 35.34 H new ATOM 0 HE3 LYS A 8 9.614 7.551 0.896 1.00 35.34 H new ATOM 0 HZ1 LYS A 8 7.615 7.150 2.179 1.00 3.53 H new ATOM 0 HZ2 LYS A 8 7.400 8.506 1.180 1.00 3.53 H new ATOM 0 HZ3 LYS A 8 6.686 7.023 0.763 1.00 3.53 H new ATOM 129 N ALA A 9 12.401 5.577 -2.598 1.00 44.12 N ATOM 130 CA ALA A 9 13.649 5.423 -1.861 1.00 2.43 C ATOM 131 C ALA A 9 14.848 5.429 -2.803 1.00 1.01 C ATOM 132 O ALA A 9 15.972 5.719 -2.393 1.00 22.03 O ATOM 133 CB ALA A 9 13.624 4.141 -1.043 1.00 22.42 C ATOM 0 H ALA A 9 11.747 4.803 -2.486 1.00 44.12 H new ATOM 0 HA ALA A 9 13.749 6.271 -1.184 1.00 2.43 H new ATOM 0 HB1 ALA A 9 14.562 4.039 -0.498 1.00 22.42 H new ATOM 0 HB2 ALA A 9 12.795 4.177 -0.336 1.00 22.42 H new ATOM 0 HB3 ALA A 9 13.496 3.287 -1.708 1.00 22.42 H new ATOM 139 N LYS A 10 14.602 5.106 -4.068 1.00 51.10 N ATOM 140 CA LYS A 10 15.661 5.074 -5.070 1.00 13.10 C ATOM 141 C LYS A 10 16.430 6.391 -5.091 1.00 54.32 C ATOM 142 O LYS A 10 17.613 6.426 -5.429 1.00 1.11 O ATOM 143 CB LYS A 10 15.073 4.792 -6.454 1.00 54.24 C ATOM 144 CG LYS A 10 14.246 5.939 -7.009 1.00 42.43 C ATOM 145 CD LYS A 10 15.094 6.885 -7.843 1.00 41.23 C ATOM 146 CE LYS A 10 14.241 7.696 -8.807 1.00 10.03 C ATOM 147 NZ LYS A 10 15.060 8.652 -9.603 1.00 14.14 N ATOM 0 H LYS A 10 13.678 4.862 -4.424 1.00 51.10 H new ATOM 0 HA LYS A 10 16.353 4.274 -4.806 1.00 13.10 H new ATOM 0 HB2 LYS A 10 15.885 4.572 -7.147 1.00 54.24 H new ATOM 0 HB3 LYS A 10 14.450 3.899 -6.400 1.00 54.24 H new ATOM 0 HG2 LYS A 10 13.435 5.542 -7.619 1.00 42.43 H new ATOM 0 HG3 LYS A 10 13.787 6.489 -6.187 1.00 42.43 H new ATOM 0 HD2 LYS A 10 15.642 7.559 -7.185 1.00 41.23 H new ATOM 0 HD3 LYS A 10 15.834 6.314 -8.403 1.00 41.23 H new ATOM 0 HE2 LYS A 10 13.713 7.021 -9.481 1.00 10.03 H new ATOM 0 HE3 LYS A 10 13.483 8.245 -8.248 1.00 10.03 H new ATOM 0 HZ1 LYS A 10 14.442 9.382 -10.012 1.00 14.14 H new ATOM 0 HZ2 LYS A 10 15.766 9.102 -8.986 1.00 14.14 H new ATOM 0 HZ3 LYS A 10 15.545 8.141 -10.368 1.00 14.14 H new ATOM 161 N LYS A 11 15.750 7.474 -4.727 1.00 62.42 N ATOM 162 CA LYS A 11 16.369 8.793 -4.701 1.00 43.55 C ATOM 163 C LYS A 11 17.078 9.036 -3.373 1.00 0.22 C ATOM 164 O LYS A 11 18.054 9.782 -3.306 1.00 41.00 O ATOM 165 CB LYS A 11 15.316 9.878 -4.935 1.00 55.42 C ATOM 166 CG LYS A 11 14.392 9.587 -6.106 1.00 2.45 C ATOM 167 CD LYS A 11 13.259 10.596 -6.186 1.00 12.31 C ATOM 168 CE LYS A 11 12.342 10.502 -4.976 1.00 0.31 C ATOM 169 NZ LYS A 11 10.936 10.204 -5.367 1.00 25.21 N ATOM 0 H LYS A 11 14.770 7.463 -4.446 1.00 62.42 H new ATOM 0 HA LYS A 11 17.109 8.835 -5.500 1.00 43.55 H new ATOM 0 HB2 LYS A 11 14.718 9.993 -4.031 1.00 55.42 H new ATOM 0 HB3 LYS A 11 15.819 10.829 -5.108 1.00 55.42 H new ATOM 0 HG2 LYS A 11 14.963 9.605 -7.034 1.00 2.45 H new ATOM 0 HG3 LYS A 11 13.980 8.583 -6.005 1.00 2.45 H new ATOM 0 HD2 LYS A 11 13.671 11.603 -6.254 1.00 12.31 H new ATOM 0 HD3 LYS A 11 12.682 10.426 -7.095 1.00 12.31 H new ATOM 0 HE2 LYS A 11 12.705 9.724 -4.305 1.00 0.31 H new ATOM 0 HE3 LYS A 11 12.374 11.440 -4.422 1.00 0.31 H new ATOM 0 HZ1 LYS A 11 10.304 10.396 -4.564 1.00 25.21 H new ATOM 0 HZ2 LYS A 11 10.665 10.804 -6.172 1.00 25.21 H new ATOM 0 HZ3 LYS A 11 10.856 9.203 -5.639 1.00 25.21 H new ATOM 183 N GLY A 12 16.581 8.400 -2.317 1.00 35.33 N ATOM 184 CA GLY A 12 17.180 8.559 -1.005 1.00 33.25 C ATOM 185 C GLY A 12 18.343 7.613 -0.780 1.00 12.13 C ATOM 186 O GLY A 12 18.879 7.530 0.326 1.00 41.34 O ATOM 0 H GLY A 12 15.774 7.777 -2.347 1.00 35.33 H new ATOM 0 HA2 GLY A 12 17.524 9.587 -0.888 1.00 33.25 H new ATOM 0 HA3 GLY A 12 16.423 8.387 -0.240 1.00 33.25 H new ATOM 190 N ILE A 13 18.733 6.897 -1.829 1.00 54.31 N ATOM 191 CA ILE A 13 19.839 5.953 -1.740 1.00 71.53 C ATOM 192 C ILE A 13 21.086 6.619 -1.170 1.00 64.20 C ATOM 193 O ILE A 13 21.788 6.041 -0.341 1.00 34.13 O ATOM 194 CB ILE A 13 20.176 5.350 -3.117 1.00 24.32 C ATOM 195 CG1 ILE A 13 21.399 4.435 -3.012 1.00 15.23 C ATOM 196 CG2 ILE A 13 20.421 6.455 -4.133 1.00 72.14 C ATOM 197 CD1 ILE A 13 22.696 5.114 -3.392 1.00 13.22 C ATOM 0 H ILE A 13 18.299 6.953 -2.750 1.00 54.31 H new ATOM 0 HA ILE A 13 19.519 5.154 -1.071 1.00 71.53 H new ATOM 0 HB ILE A 13 19.328 4.754 -3.454 1.00 24.32 H new ATOM 0 HG12 ILE A 13 21.478 4.064 -1.990 1.00 15.23 H new ATOM 0 HG13 ILE A 13 21.250 3.568 -3.655 1.00 15.23 H new ATOM 0 HG21 ILE A 13 20.658 6.013 -5.101 1.00 72.14 H new ATOM 0 HG22 ILE A 13 19.526 7.070 -4.224 1.00 72.14 H new ATOM 0 HG23 ILE A 13 21.255 7.074 -3.803 1.00 72.14 H new ATOM 0 HD11 ILE A 13 23.519 4.407 -3.294 1.00 13.22 H new ATOM 0 HD12 ILE A 13 22.636 5.461 -4.424 1.00 13.22 H new ATOM 0 HD13 ILE A 13 22.868 5.965 -2.733 1.00 13.22 H new ATOM 209 N GLY A 14 21.356 7.841 -1.620 1.00 24.32 N ATOM 210 CA GLY A 14 22.519 8.567 -1.142 1.00 74.13 C ATOM 211 C GLY A 14 22.540 8.698 0.368 1.00 63.23 C ATOM 212 O GLY A 14 23.592 8.931 0.962 1.00 23.21 O ATOM 0 H GLY A 14 20.791 8.341 -2.306 1.00 24.32 H new ATOM 0 HA2 GLY A 14 23.423 8.056 -1.472 1.00 74.13 H new ATOM 0 HA3 GLY A 14 22.533 9.561 -1.590 1.00 74.13 H new ATOM 216 N ALA A 15 21.375 8.549 0.990 1.00 43.22 N ATOM 217 CA ALA A 15 21.265 8.652 2.440 1.00 70.14 C ATOM 218 C ALA A 15 21.650 7.339 3.114 1.00 52.42 C ATOM 219 O ALA A 15 21.987 7.313 4.297 1.00 1.35 O ATOM 220 CB ALA A 15 19.852 9.056 2.834 1.00 20.30 C ATOM 0 H ALA A 15 20.494 8.357 0.513 1.00 43.22 H new ATOM 0 HA ALA A 15 21.959 9.421 2.779 1.00 70.14 H new ATOM 0 HB1 ALA A 15 19.784 9.129 3.919 1.00 20.30 H new ATOM 0 HB2 ALA A 15 19.612 10.022 2.389 1.00 20.30 H new ATOM 0 HB3 ALA A 15 19.146 8.307 2.476 1.00 20.30 H new ATOM 226 N VAL A 16 21.596 6.251 2.353 1.00 64.30 N ATOM 227 CA VAL A 16 21.940 4.934 2.877 1.00 12.20 C ATOM 228 C VAL A 16 23.431 4.834 3.177 1.00 1.25 C ATOM 229 O VAL A 16 23.882 3.895 3.835 1.00 14.22 O ATOM 230 CB VAL A 16 21.550 3.818 1.890 1.00 63.12 C ATOM 231 CG1 VAL A 16 21.734 2.450 2.530 1.00 13.52 C ATOM 232 CG2 VAL A 16 20.118 4.005 1.413 1.00 33.23 C ATOM 0 H VAL A 16 21.317 6.255 1.372 1.00 64.30 H new ATOM 0 HA VAL A 16 21.377 4.804 3.801 1.00 12.20 H new ATOM 0 HB VAL A 16 22.208 3.878 1.023 1.00 63.12 H new ATOM 0 HG11 VAL A 16 21.453 1.674 1.818 1.00 13.52 H new ATOM 0 HG12 VAL A 16 22.778 2.320 2.816 1.00 13.52 H new ATOM 0 HG13 VAL A 16 21.103 2.375 3.416 1.00 13.52 H new ATOM 0 HG21 VAL A 16 19.859 3.208 0.716 1.00 33.23 H new ATOM 0 HG22 VAL A 16 19.443 3.973 2.268 1.00 33.23 H new ATOM 0 HG23 VAL A 16 20.024 4.969 0.912 1.00 33.23 H new ATOM 242 N LEU A 17 24.193 5.808 2.692 1.00 2.01 N ATOM 243 CA LEU A 17 25.636 5.831 2.909 1.00 74.11 C ATOM 244 C LEU A 17 26.046 7.060 3.713 1.00 11.24 C ATOM 245 O LEU A 17 27.098 7.075 4.353 1.00 33.53 O ATOM 246 CB LEU A 17 26.373 5.815 1.569 1.00 50.02 C ATOM 247 CG LEU A 17 27.043 4.495 1.187 1.00 72.41 C ATOM 248 CD1 LEU A 17 28.171 4.169 2.154 1.00 52.05 C ATOM 249 CD2 LEU A 17 26.021 3.367 1.157 1.00 1.25 C ATOM 0 H LEU A 17 23.836 6.592 2.146 1.00 2.01 H new ATOM 0 HA LEU A 17 25.908 4.941 3.477 1.00 74.11 H new ATOM 0 HB2 LEU A 17 25.664 6.080 0.784 1.00 50.02 H new ATOM 0 HB3 LEU A 17 27.135 6.594 1.587 1.00 50.02 H new ATOM 0 HG LEU A 17 27.467 4.601 0.189 1.00 72.41 H new ATOM 0 HD11 LEU A 17 28.636 3.226 1.866 1.00 52.05 H new ATOM 0 HD12 LEU A 17 28.916 4.964 2.126 1.00 52.05 H new ATOM 0 HD13 LEU A 17 27.771 4.083 3.164 1.00 52.05 H new ATOM 0 HD21 LEU A 17 26.516 2.435 0.883 1.00 1.25 H new ATOM 0 HD22 LEU A 17 25.567 3.261 2.142 1.00 1.25 H new ATOM 0 HD23 LEU A 17 25.248 3.596 0.424 1.00 1.25 H new ATOM 261 N LYS A 18 25.208 8.090 3.679 1.00 54.55 N ATOM 262 CA LYS A 18 25.480 9.324 4.407 1.00 51.03 C ATOM 263 C LYS A 18 25.403 9.095 5.913 1.00 52.12 C ATOM 264 O LYS A 18 26.263 9.552 6.665 1.00 4.02 O ATOM 265 CB LYS A 18 24.488 10.414 3.994 1.00 35.43 C ATOM 266 CG LYS A 18 24.495 11.623 4.913 1.00 23.13 C ATOM 267 CD LYS A 18 25.884 12.230 5.024 1.00 12.03 C ATOM 268 CE LYS A 18 26.438 12.607 3.659 1.00 52.30 C ATOM 269 NZ LYS A 18 27.773 13.259 3.763 1.00 52.01 N ATOM 0 H LYS A 18 24.333 8.095 3.154 1.00 54.55 H new ATOM 0 HA LYS A 18 26.490 9.648 4.158 1.00 51.03 H new ATOM 0 HB2 LYS A 18 24.719 10.738 2.979 1.00 35.43 H new ATOM 0 HB3 LYS A 18 23.484 9.990 3.972 1.00 35.43 H new ATOM 0 HG2 LYS A 18 23.799 12.372 4.536 1.00 23.13 H new ATOM 0 HG3 LYS A 18 24.144 11.331 5.903 1.00 23.13 H new ATOM 0 HD2 LYS A 18 25.846 13.115 5.659 1.00 12.03 H new ATOM 0 HD3 LYS A 18 26.555 11.520 5.507 1.00 12.03 H new ATOM 0 HE2 LYS A 18 26.518 11.713 3.040 1.00 52.30 H new ATOM 0 HE3 LYS A 18 25.743 13.281 3.158 1.00 52.30 H new ATOM 0 HZ1 LYS A 18 28.116 13.501 2.812 1.00 52.01 H new ATOM 0 HZ2 LYS A 18 27.693 14.125 4.333 1.00 52.01 H new ATOM 0 HZ3 LYS A 18 28.443 12.607 4.218 1.00 52.01 H new ATOM 283 N VAL A 19 24.367 8.384 6.346 1.00 20.45 N ATOM 284 CA VAL A 19 24.179 8.092 7.763 1.00 63.24 C ATOM 285 C VAL A 19 24.915 6.818 8.163 1.00 1.25 C ATOM 286 O VAL A 19 25.366 6.681 9.301 1.00 22.44 O ATOM 287 CB VAL A 19 22.687 7.941 8.111 1.00 33.44 C ATOM 288 CG1 VAL A 19 21.988 9.291 8.064 1.00 32.23 C ATOM 289 CG2 VAL A 19 22.017 6.951 7.169 1.00 3.43 C ATOM 0 H VAL A 19 23.645 7.999 5.737 1.00 20.45 H new ATOM 0 HA VAL A 19 24.590 8.935 8.318 1.00 63.24 H new ATOM 0 HB VAL A 19 22.607 7.552 9.126 1.00 33.44 H new ATOM 0 HG11 VAL A 19 20.934 9.164 8.313 1.00 32.23 H new ATOM 0 HG12 VAL A 19 22.452 9.966 8.783 1.00 32.23 H new ATOM 0 HG13 VAL A 19 22.076 9.712 7.062 1.00 32.23 H new ATOM 0 HG21 VAL A 19 20.963 6.857 7.430 1.00 3.43 H new ATOM 0 HG22 VAL A 19 22.106 7.308 6.143 1.00 3.43 H new ATOM 0 HG23 VAL A 19 22.501 5.979 7.259 1.00 3.43 H new ATOM 299 N LEU A 20 25.034 5.889 7.222 1.00 73.23 N ATOM 300 CA LEU A 20 25.716 4.625 7.476 1.00 61.21 C ATOM 301 C LEU A 20 27.120 4.864 8.021 1.00 3.14 C ATOM 302 O LEU A 20 27.698 4.000 8.682 1.00 33.12 O ATOM 303 CB LEU A 20 25.790 3.795 6.193 1.00 54.33 C ATOM 304 CG LEU A 20 24.927 2.533 6.159 1.00 52.30 C ATOM 305 CD1 LEU A 20 25.485 1.480 7.103 1.00 70.41 C ATOM 306 CD2 LEU A 20 23.485 2.863 6.517 1.00 2.25 C ATOM 0 H LEU A 20 24.667 5.987 6.275 1.00 73.23 H new ATOM 0 HA LEU A 20 25.144 4.076 8.224 1.00 61.21 H new ATOM 0 HB2 LEU A 20 25.502 4.431 5.356 1.00 54.33 H new ATOM 0 HB3 LEU A 20 26.828 3.505 6.031 1.00 54.33 H new ATOM 0 HG LEU A 20 24.946 2.130 5.146 1.00 52.30 H new ATOM 0 HD11 LEU A 20 24.858 0.589 7.066 1.00 70.41 H new ATOM 0 HD12 LEU A 20 26.500 1.222 6.801 1.00 70.41 H new ATOM 0 HD13 LEU A 20 25.497 1.873 8.120 1.00 70.41 H new ATOM 0 HD21 LEU A 20 22.885 1.953 6.488 1.00 2.25 H new ATOM 0 HD22 LEU A 20 23.448 3.290 7.519 1.00 2.25 H new ATOM 0 HD23 LEU A 20 23.088 3.582 5.801 1.00 2.25 H new ATOM 318 N THR A 21 27.665 6.044 7.742 1.00 10.34 N ATOM 319 CA THR A 21 29.001 6.398 8.206 1.00 53.35 C ATOM 320 C THR A 21 29.012 6.654 9.708 1.00 13.32 C ATOM 321 O THR A 21 30.020 6.431 10.380 1.00 54.02 O ATOM 322 CB THR A 21 29.534 7.648 7.480 1.00 63.35 C ATOM 323 OG1 THR A 21 29.081 7.656 6.121 1.00 0.02 O ATOM 324 CG2 THR A 21 31.055 7.685 7.512 1.00 33.43 C ATOM 0 H THR A 21 27.202 6.771 7.197 1.00 10.34 H new ATOM 0 HA THR A 21 29.649 5.551 7.980 1.00 53.35 H new ATOM 0 HB THR A 21 29.153 8.530 7.995 1.00 63.35 H new ATOM 0 HG1 THR A 21 29.423 8.454 5.667 1.00 0.02 H new ATOM 0 HG21 THR A 21 31.408 8.576 6.993 1.00 33.43 H new ATOM 0 HG22 THR A 21 31.397 7.708 8.547 1.00 33.43 H new ATOM 0 HG23 THR A 21 31.451 6.797 7.019 1.00 33.43 H new ATOM 332 N THR A 22 27.884 7.124 10.232 1.00 33.13 N ATOM 333 CA THR A 22 27.764 7.411 11.656 1.00 32.31 C ATOM 334 C THR A 22 28.089 6.180 12.494 1.00 32.43 C ATOM 335 O THR A 22 28.483 6.293 13.654 1.00 35.43 O ATOM 336 CB THR A 22 26.348 7.902 12.013 1.00 20.41 C ATOM 337 OG1 THR A 22 25.941 8.927 11.101 1.00 53.42 O ATOM 338 CG2 THR A 22 26.303 8.435 13.437 1.00 42.11 C ATOM 0 H THR A 22 27.040 7.314 9.691 1.00 33.13 H new ATOM 0 HA THR A 22 28.481 8.200 11.881 1.00 32.31 H new ATOM 0 HB THR A 22 25.664 7.057 11.937 1.00 20.41 H new ATOM 0 HG1 THR A 22 25.567 8.517 10.294 1.00 53.42 H new ATOM 0 HG21 THR A 22 25.293 8.776 13.666 1.00 42.11 H new ATOM 0 HG22 THR A 22 26.585 7.643 14.131 1.00 42.11 H new ATOM 0 HG23 THR A 22 26.998 9.269 13.536 1.00 42.11 H new ATOM 346 N GLY A 23 27.922 5.003 11.899 1.00 72.45 N ATOM 347 CA GLY A 23 28.203 3.767 12.606 1.00 72.25 C ATOM 348 C GLY A 23 29.279 2.943 11.927 1.00 31.52 C ATOM 349 O GLY A 23 29.797 1.986 12.506 1.00 13.52 O ATOM 0 H GLY A 23 27.597 4.883 10.940 1.00 72.45 H new ATOM 0 HA2 GLY A 23 28.515 3.997 13.625 1.00 72.25 H new ATOM 0 HA3 GLY A 23 27.289 3.177 12.678 1.00 72.25 H new ATOM 353 N LEU A 24 29.616 3.311 10.696 1.00 21.03 N ATOM 354 CA LEU A 24 30.637 2.598 9.937 1.00 61.42 C ATOM 355 C LEU A 24 32.000 3.264 10.096 1.00 13.33 C ATOM 356 O LEU A 24 32.089 4.469 10.332 1.00 52.12 O ATOM 357 CB LEU A 24 30.254 2.542 8.457 1.00 61.21 C ATOM 358 CG LEU A 24 31.110 1.632 7.576 1.00 63.43 C ATOM 359 CD1 LEU A 24 30.242 0.891 6.570 1.00 0.34 C ATOM 360 CD2 LEU A 24 32.186 2.438 6.863 1.00 71.04 C ATOM 0 H LEU A 24 29.197 4.099 10.202 1.00 21.03 H new ATOM 0 HA LEU A 24 30.702 1.583 10.328 1.00 61.42 H new ATOM 0 HB2 LEU A 24 29.217 2.215 8.383 1.00 61.21 H new ATOM 0 HB3 LEU A 24 30.299 3.553 8.052 1.00 61.21 H new ATOM 0 HG LEU A 24 31.599 0.896 8.215 1.00 63.43 H new ATOM 0 HD11 LEU A 24 30.869 0.248 5.952 1.00 0.34 H new ATOM 0 HD12 LEU A 24 29.510 0.282 7.100 1.00 0.34 H new ATOM 0 HD13 LEU A 24 29.724 1.611 5.936 1.00 0.34 H new ATOM 0 HD21 LEU A 24 32.786 1.774 6.241 1.00 71.04 H new ATOM 0 HD22 LEU A 24 31.717 3.197 6.237 1.00 71.04 H new ATOM 0 HD23 LEU A 24 32.827 2.921 7.600 1.00 71.04 H new TER 372 LEU A 24