USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 241 hydrogens (2 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 Set 1.1: A 26 ASN : amide:sc= 0.919 K(o=2,f=-0.92) USER MOD Set 1.2: A 27 THR OG1 : rot -71:sc= 1.07 USER MOD Set 2.1: A 11 LYS NZ :NH3+ 178:sc= 1.19 (180deg=0) USER MOD Set 2.2: A 14 GLN : amide:sc= 1.01 K(o=2.2,f=-5.8!) USER MOD Set 3.1: A 3 ASN : amide:sc= 1.05 X(o=2,f=1.6) USER MOD Set 3.2: A 5 SER OG : rot 107:sc= 0.26 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.704 USER MOD Single : A 1 CYS N :NH3+ 141:sc= 0.0273 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 68:sc= 1.21 USER MOD Single : A 17 HIS : no HE2:sc= 0.279 K(o=0.28,f=-1.8) USER MOD Single : A 18 LYS NZ :NH3+ -139:sc= 0.681 (180deg=-0.655!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 19:sc= 1.04 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.0499 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 42.003 29.770 26.317 1.00 0.00 N ATOM 2 CA CYS A 1 42.694 28.475 26.103 1.00 0.00 C ATOM 3 C CYS A 1 44.165 28.618 26.489 1.00 0.00 C ATOM 4 O CYS A 1 44.764 29.628 26.140 1.00 0.00 O ATOM 5 CB CYS A 1 42.587 28.004 24.636 1.00 0.00 C ATOM 6 SG CYS A 1 43.634 26.576 24.216 1.00 0.00 S ATOM 0 H1 CYS A 1 41.324 29.932 25.547 1.00 0.00 H new ATOM 0 H2 CYS A 1 41.497 29.748 27.226 1.00 0.00 H new ATOM 0 H3 CYS A 1 42.703 30.539 26.329 1.00 0.00 H new ATOM 0 HA CYS A 1 42.209 27.726 26.729 1.00 0.00 H new ATOM 0 HB2 CYS A 1 41.548 27.750 24.425 1.00 0.00 H new ATOM 0 HB3 CYS A 1 42.851 28.835 23.982 1.00 0.00 H new ATOM 11 N SER A 2 44.752 27.626 27.173 1.00 0.00 N ATOM 12 CA SER A 2 46.155 27.673 27.632 1.00 0.00 C ATOM 13 C SER A 2 47.033 26.547 27.070 1.00 0.00 C ATOM 14 O SER A 2 48.154 26.826 26.649 1.00 0.00 O ATOM 15 CB SER A 2 46.225 27.694 29.167 1.00 0.00 C ATOM 16 OG SER A 2 45.488 28.799 29.656 1.00 0.00 O ATOM 0 H SER A 2 44.269 26.764 27.426 1.00 0.00 H new ATOM 0 HA SER A 2 46.565 28.601 27.235 1.00 0.00 H new ATOM 0 HB2 SER A 2 45.823 26.766 29.573 1.00 0.00 H new ATOM 0 HB3 SER A 2 47.263 27.761 29.494 1.00 0.00 H new ATOM 0 HG SER A 2 45.530 28.813 30.635 1.00 0.00 H new ATOM 22 N ASN A 3 46.541 25.301 27.020 1.00 0.00 N ATOM 23 CA ASN A 3 47.248 24.151 26.447 1.00 0.00 C ATOM 24 C ASN A 3 46.420 23.559 25.301 1.00 0.00 C ATOM 25 O ASN A 3 45.362 22.981 25.546 1.00 0.00 O ATOM 26 CB ASN A 3 47.573 23.093 27.526 1.00 0.00 C ATOM 27 CG ASN A 3 48.256 21.907 26.859 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.125 22.064 26.018 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.828 20.698 27.122 1.00 0.00 N ATOM 0 H ASN A 3 45.619 25.061 27.386 1.00 0.00 H new ATOM 0 HA ASN A 3 48.204 24.488 26.046 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.221 23.521 28.291 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.660 22.771 28.026 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.221 19.899 26.625 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.101 20.556 27.824 1.00 0.00 H new ATOM 36 N LEU A 4 46.895 23.709 24.061 1.00 0.00 N ATOM 37 CA LEU A 4 46.221 23.267 22.829 1.00 0.00 C ATOM 38 C LEU A 4 45.663 21.830 22.873 1.00 0.00 C ATOM 39 O LEU A 4 44.486 21.653 22.575 1.00 0.00 O ATOM 40 CB LEU A 4 47.141 23.485 21.616 1.00 0.00 C ATOM 41 CG LEU A 4 47.626 24.932 21.403 1.00 0.00 C ATOM 42 CD1 LEU A 4 48.522 24.995 20.165 1.00 0.00 C ATOM 43 CD2 LEU A 4 46.478 25.928 21.208 1.00 0.00 C ATOM 0 H LEU A 4 47.792 24.158 23.877 1.00 0.00 H new ATOM 0 HA LEU A 4 45.334 23.893 22.731 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.013 22.840 21.723 1.00 0.00 H new ATOM 0 HB3 LEU A 4 46.613 23.161 20.719 1.00 0.00 H new ATOM 0 HG LEU A 4 48.167 25.213 22.307 1.00 0.00 H new ATOM 0 HD11 LEU A 4 48.864 26.019 20.015 1.00 0.00 H new ATOM 0 HD12 LEU A 4 49.383 24.341 20.305 1.00 0.00 H new ATOM 0 HD13 LEU A 4 47.958 24.670 19.291 1.00 0.00 H new ATOM 0 HD21 LEU A 4 46.885 26.929 21.063 1.00 0.00 H new ATOM 0 HD22 LEU A 4 45.894 25.643 20.333 1.00 0.00 H new ATOM 0 HD23 LEU A 4 45.837 25.921 22.089 1.00 0.00 H new ATOM 55 N SER A 5 46.450 20.820 23.262 1.00 0.00 N ATOM 56 CA SER A 5 45.969 19.427 23.355 1.00 0.00 C ATOM 57 C SER A 5 44.777 19.312 24.321 1.00 0.00 C ATOM 58 O SER A 5 43.749 18.737 23.962 1.00 0.00 O ATOM 59 CB SER A 5 47.112 18.459 23.689 1.00 0.00 C ATOM 60 OG SER A 5 47.874 18.895 24.802 1.00 0.00 O ATOM 0 H SER A 5 47.430 20.938 23.520 1.00 0.00 H new ATOM 0 HA SER A 5 45.598 19.129 22.374 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.700 17.471 23.897 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.764 18.356 22.822 1.00 0.00 H new ATOM 0 HG SER A 5 47.670 18.333 25.578 1.00 0.00 H new ATOM 66 N THR A 6 44.871 19.914 25.513 1.00 0.00 N ATOM 67 CA THR A 6 43.770 19.920 26.496 1.00 0.00 C ATOM 68 C THR A 6 42.553 20.664 25.916 1.00 0.00 C ATOM 69 O THR A 6 41.432 20.181 26.066 1.00 0.00 O ATOM 70 CB THR A 6 44.199 20.566 27.827 1.00 0.00 C ATOM 71 OG1 THR A 6 45.363 19.949 28.329 1.00 0.00 O ATOM 72 CG2 THR A 6 43.146 20.429 28.926 1.00 0.00 C ATOM 0 H THR A 6 45.706 20.409 25.826 1.00 0.00 H new ATOM 0 HA THR A 6 43.500 18.884 26.702 1.00 0.00 H new ATOM 0 HB THR A 6 44.357 21.619 27.592 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.620 20.374 29.174 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.508 20.904 29.838 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.222 20.912 28.607 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.956 19.373 29.118 1.00 0.00 H new ATOM 80 N CYS A 7 42.751 21.795 25.223 1.00 0.00 N ATOM 81 CA CYS A 7 41.673 22.555 24.582 1.00 0.00 C ATOM 82 C CYS A 7 40.954 21.732 23.506 1.00 0.00 C ATOM 83 O CYS A 7 39.728 21.790 23.435 1.00 0.00 O ATOM 84 CB CYS A 7 42.210 23.885 24.031 1.00 0.00 C ATOM 85 SG CYS A 7 42.895 25.007 25.285 1.00 0.00 S ATOM 0 H CYS A 7 43.673 22.210 25.092 1.00 0.00 H new ATOM 0 HA CYS A 7 40.924 22.785 25.340 1.00 0.00 H new ATOM 0 HB2 CYS A 7 42.984 23.671 23.294 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.403 24.397 23.507 1.00 0.00 H new ATOM 90 N VAL A 8 41.661 20.920 22.703 1.00 0.00 N ATOM 91 CA VAL A 8 41.053 20.050 21.667 1.00 0.00 C ATOM 92 C VAL A 8 40.181 19.001 22.362 1.00 0.00 C ATOM 93 O VAL A 8 39.033 18.799 21.972 1.00 0.00 O ATOM 94 CB VAL A 8 42.110 19.407 20.749 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.517 18.326 19.834 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.728 20.473 19.841 1.00 0.00 C ATOM 0 H VAL A 8 42.677 20.844 22.750 1.00 0.00 H new ATOM 0 HA VAL A 8 40.432 20.659 21.010 1.00 0.00 H new ATOM 0 HB VAL A 8 42.851 18.953 21.407 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.305 17.906 19.209 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.077 17.536 20.442 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.748 18.767 19.201 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.475 20.012 19.194 1.00 0.00 H new ATOM 0 HG22 VAL A 8 41.948 20.926 19.229 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.202 21.241 20.452 1.00 0.00 H new ATOM 106 N LEU A 9 40.693 18.320 23.402 1.00 0.00 N ATOM 107 CA LEU A 9 39.911 17.327 24.167 1.00 0.00 C ATOM 108 C LEU A 9 38.684 18.019 24.805 1.00 0.00 C ATOM 109 O LEU A 9 37.579 17.469 24.795 1.00 0.00 O ATOM 110 CB LEU A 9 40.793 16.629 25.218 1.00 0.00 C ATOM 111 CG LEU A 9 41.928 15.775 24.633 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.746 15.173 25.776 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.418 14.629 23.756 1.00 0.00 C ATOM 0 H LEU A 9 41.650 18.439 23.735 1.00 0.00 H new ATOM 0 HA LEU A 9 39.551 16.550 23.493 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.225 17.387 25.872 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.162 15.994 25.840 1.00 0.00 H new ATOM 0 HG LEU A 9 42.532 16.434 24.009 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.553 14.566 25.366 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.167 15.974 26.383 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.102 14.549 26.395 1.00 0.00 H new ATOM 0 HD21 LEU A 9 42.265 14.061 23.371 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.780 13.973 24.349 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.845 15.036 22.923 1.00 0.00 H new ATOM 125 N GLY A 10 38.842 19.267 25.275 1.00 0.00 N ATOM 126 CA GLY A 10 37.795 20.084 25.869 1.00 0.00 C ATOM 127 C GLY A 10 36.723 20.397 24.813 1.00 0.00 C ATOM 128 O GLY A 10 35.534 20.305 25.109 1.00 0.00 O ATOM 0 H GLY A 10 39.743 19.745 25.246 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.346 19.560 26.713 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.219 21.010 26.257 1.00 0.00 H new ATOM 132 N LYS A 11 37.113 20.703 23.564 1.00 0.00 N ATOM 133 CA LYS A 11 36.186 20.965 22.459 1.00 0.00 C ATOM 134 C LYS A 11 35.423 19.684 22.139 1.00 0.00 C ATOM 135 O LYS A 11 34.208 19.746 22.022 1.00 0.00 O ATOM 136 CB LYS A 11 36.916 21.541 21.221 1.00 0.00 C ATOM 137 CG LYS A 11 37.150 23.056 21.347 1.00 0.00 C ATOM 138 CD LYS A 11 35.850 23.847 21.118 1.00 0.00 C ATOM 139 CE LYS A 11 35.996 25.311 21.555 1.00 0.00 C ATOM 140 NZ LYS A 11 34.665 25.922 21.789 1.00 0.00 N ATOM 0 H LYS A 11 38.094 20.775 23.294 1.00 0.00 H new ATOM 0 HA LYS A 11 35.472 21.731 22.762 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.873 21.035 21.096 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.328 21.338 20.326 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.546 23.283 22.337 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.901 23.371 20.623 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.580 23.807 20.063 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.037 23.380 21.673 1.00 0.00 H new ATOM 0 HE2 LYS A 11 36.593 25.366 22.466 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.530 25.873 20.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 34.785 26.902 22.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 34.120 25.917 20.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 34.155 25.376 22.512 1.00 0.00 H new ATOM 154 N LEU A 12 36.080 18.531 21.982 1.00 0.00 N ATOM 155 CA LEU A 12 35.389 17.257 21.731 1.00 0.00 C ATOM 156 C LEU A 12 34.406 16.984 22.883 1.00 0.00 C ATOM 157 O LEU A 12 33.301 16.500 22.637 1.00 0.00 O ATOM 158 CB LEU A 12 36.418 16.133 21.475 1.00 0.00 C ATOM 159 CG LEU A 12 37.176 16.292 20.146 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.283 15.240 20.062 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.264 16.118 18.924 1.00 0.00 C ATOM 0 H LEU A 12 37.096 18.451 22.024 1.00 0.00 H new ATOM 0 HA LEU A 12 34.790 17.304 20.822 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.136 16.114 22.295 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.904 15.172 21.479 1.00 0.00 H new ATOM 0 HG LEU A 12 37.582 17.303 20.132 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.821 15.352 19.120 1.00 0.00 H new ATOM 0 HD12 LEU A 12 38.975 15.373 20.893 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.843 14.244 20.112 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.849 16.240 18.013 1.00 0.00 H new ATOM 0 HD22 LEU A 12 35.821 15.122 18.940 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.473 16.868 18.950 1.00 0.00 H new ATOM 173 N SER A 13 34.784 17.323 24.128 1.00 0.00 N ATOM 174 CA SER A 13 33.932 17.130 25.309 1.00 0.00 C ATOM 175 C SER A 13 32.721 18.078 25.220 1.00 0.00 C ATOM 176 O SER A 13 31.607 17.670 25.557 1.00 0.00 O ATOM 177 CB SER A 13 34.711 17.376 26.612 1.00 0.00 C ATOM 178 OG SER A 13 35.829 16.515 26.700 1.00 0.00 O ATOM 0 H SER A 13 35.691 17.739 24.341 1.00 0.00 H new ATOM 0 HA SER A 13 33.589 16.095 25.326 1.00 0.00 H new ATOM 0 HB2 SER A 13 35.042 18.414 26.653 1.00 0.00 H new ATOM 0 HB3 SER A 13 34.056 17.217 27.468 1.00 0.00 H new ATOM 0 HG SER A 13 36.485 16.759 26.014 1.00 0.00 H new ATOM 184 N GLN A 14 32.880 19.303 24.683 1.00 0.00 N ATOM 185 CA GLN A 14 31.794 20.276 24.481 1.00 0.00 C ATOM 186 C GLN A 14 30.839 19.710 23.425 1.00 0.00 C ATOM 187 O GLN A 14 29.620 19.801 23.594 1.00 0.00 O ATOM 188 CB GLN A 14 32.341 21.646 24.063 1.00 0.00 C ATOM 189 CG GLN A 14 32.939 22.419 25.248 1.00 0.00 C ATOM 190 CD GLN A 14 33.875 23.558 24.842 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.739 24.223 23.819 1.00 0.00 O ATOM 192 NE2 GLN A 14 34.877 23.836 25.645 1.00 0.00 N ATOM 0 H GLN A 14 33.787 19.649 24.371 1.00 0.00 H new ATOM 0 HA GLN A 14 31.259 20.431 25.418 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.104 21.512 23.297 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.540 22.234 23.615 1.00 0.00 H new ATOM 0 HG2 GLN A 14 32.126 22.828 25.849 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.486 21.722 25.883 1.00 0.00 H new ATOM 0 HE21 GLN A 14 35.010 23.297 26.501 1.00 0.00 H new ATOM 0 HE22 GLN A 14 35.522 24.591 25.413 1.00 0.00 H new ATOM 201 N GLU A 15 31.339 19.045 22.356 1.00 0.00 N ATOM 202 CA GLU A 15 30.483 18.436 21.328 1.00 0.00 C ATOM 203 C GLU A 15 29.710 17.265 21.939 1.00 0.00 C ATOM 204 O GLU A 15 28.512 17.113 21.713 1.00 0.00 O ATOM 205 CB GLU A 15 31.271 18.012 20.090 1.00 0.00 C ATOM 206 CG GLU A 15 31.984 19.157 19.360 1.00 0.00 C ATOM 207 CD GLU A 15 31.081 20.388 19.155 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.128 20.331 18.345 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.262 21.425 19.837 1.00 0.00 O ATOM 0 H GLU A 15 32.338 18.920 22.189 1.00 0.00 H new ATOM 0 HA GLU A 15 29.773 19.188 20.983 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.013 17.270 20.385 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.591 17.523 19.393 1.00 0.00 H new ATOM 0 HG2 GLU A 15 32.867 19.450 19.928 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.333 18.802 18.390 1.00 0.00 H new ATOM 216 N LEU A 16 30.337 16.462 22.808 1.00 0.00 N ATOM 217 CA LEU A 16 29.678 15.341 23.531 1.00 0.00 C ATOM 218 C LEU A 16 28.567 15.911 24.445 1.00 0.00 C ATOM 219 O LEU A 16 27.445 15.399 24.476 1.00 0.00 O ATOM 220 CB LEU A 16 30.687 14.492 24.281 1.00 0.00 C ATOM 221 CG LEU A 16 31.573 13.647 23.364 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.800 13.120 24.120 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.838 12.421 22.807 1.00 0.00 C ATOM 0 H LEU A 16 31.325 16.564 23.039 1.00 0.00 H new ATOM 0 HA LEU A 16 29.210 14.667 22.813 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.319 15.142 24.886 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.156 13.833 24.969 1.00 0.00 H new ATOM 0 HG LEU A 16 31.863 14.308 22.547 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.414 12.522 23.446 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.385 13.960 24.495 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.474 12.503 24.957 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.511 11.855 22.163 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.508 11.789 23.631 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.972 12.747 22.231 1.00 0.00 H new ATOM 235 N HIS A 17 28.846 17.038 25.125 1.00 0.00 N ATOM 236 CA HIS A 17 27.886 17.750 26.000 1.00 0.00 C ATOM 237 C HIS A 17 26.691 18.254 25.110 1.00 0.00 C ATOM 238 O HIS A 17 25.546 18.184 25.574 1.00 0.00 O ATOM 239 CB HIS A 17 28.605 18.882 26.708 1.00 0.00 C ATOM 240 CG HIS A 17 27.838 19.579 27.814 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.472 19.692 27.915 1.00 0.00 N ATOM 242 CD2 HIS A 17 28.385 20.247 28.883 1.00 0.00 C ATOM 243 CE1 HIS A 17 26.199 20.400 29.025 1.00 0.00 C ATOM 244 NE2 HIS A 17 27.336 20.767 29.644 1.00 0.00 N ATOM 0 H HIS A 17 29.759 17.490 25.084 1.00 0.00 H new ATOM 0 HA HIS A 17 27.481 17.095 26.771 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.530 18.489 27.129 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.885 19.628 25.964 1.00 0.00 H new ATOM 0 HD1 HIS A 17 25.787 19.307 27.264 1.00 0.00 H new ATOM 0 HD2 HIS A 17 29.439 20.351 29.097 1.00 0.00 H new ATOM 0 HE1 HIS A 17 25.205 20.641 29.372 1.00 0.00 H new ATOM 252 N LYS A 18 26.938 18.743 23.873 1.00 0.00 N ATOM 253 CA LYS A 18 25.890 19.228 22.944 1.00 0.00 C ATOM 254 C LYS A 18 25.037 18.036 22.466 1.00 0.00 C ATOM 255 O LYS A 18 23.832 18.173 22.392 1.00 0.00 O ATOM 256 CB LYS A 18 26.476 19.851 21.662 1.00 0.00 C ATOM 257 CG LYS A 18 27.111 21.252 21.725 1.00 0.00 C ATOM 258 CD LYS A 18 27.630 21.525 20.309 1.00 0.00 C ATOM 259 CE LYS A 18 28.433 22.817 20.157 1.00 0.00 C ATOM 260 NZ LYS A 18 29.116 22.834 18.836 1.00 0.00 N ATOM 0 H LYS A 18 27.880 18.813 23.487 1.00 0.00 H new ATOM 0 HA LYS A 18 25.318 19.974 23.496 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.233 19.165 21.282 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.677 19.887 20.921 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.380 22.002 22.027 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.921 21.284 22.454 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.255 20.687 19.999 1.00 0.00 H new ATOM 0 HD3 LYS A 18 26.781 21.559 19.627 1.00 0.00 H new ATOM 0 HE2 LYS A 18 27.772 23.679 20.246 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.168 22.895 20.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.079 23.212 18.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.166 21.866 18.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 28.582 23.436 18.177 1.00 0.00 H new ATOM 274 N LEU A 19 25.671 16.924 22.121 1.00 0.00 N ATOM 275 CA LEU A 19 25.014 15.711 21.610 1.00 0.00 C ATOM 276 C LEU A 19 23.878 15.197 22.509 1.00 0.00 C ATOM 277 O LEU A 19 22.847 14.783 21.992 1.00 0.00 O ATOM 278 CB LEU A 19 26.054 14.616 21.278 1.00 0.00 C ATOM 279 CG LEU A 19 26.795 14.862 19.946 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.006 13.933 19.835 1.00 0.00 C ATOM 281 CD2 LEU A 19 25.904 14.602 18.726 1.00 0.00 C ATOM 0 H LEU A 19 26.684 16.830 22.188 1.00 0.00 H new ATOM 0 HA LEU A 19 24.521 15.994 20.680 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.783 14.560 22.086 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.552 13.649 21.234 1.00 0.00 H new ATOM 0 HG LEU A 19 27.097 15.909 19.952 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.520 14.116 18.891 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.688 14.124 20.663 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.673 12.896 19.871 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.472 14.789 17.814 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.566 13.566 18.737 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.040 15.266 18.758 1.00 0.00 H new ATOM 293 N GLN A 20 24.021 15.280 23.834 1.00 0.00 N ATOM 294 CA GLN A 20 22.952 14.866 24.760 1.00 0.00 C ATOM 295 C GLN A 20 21.727 15.818 24.704 1.00 0.00 C ATOM 296 O GLN A 20 20.602 15.370 24.922 1.00 0.00 O ATOM 297 CB GLN A 20 23.524 14.712 26.169 1.00 0.00 C ATOM 298 CG GLN A 20 22.585 13.914 27.089 1.00 0.00 C ATOM 299 CD GLN A 20 23.311 13.389 28.325 1.00 0.00 C ATOM 300 OE1 GLN A 20 24.105 12.460 28.254 1.00 0.00 O ATOM 301 NE2 GLN A 20 23.070 13.951 29.490 1.00 0.00 N ATOM 0 H GLN A 20 24.862 15.628 24.293 1.00 0.00 H new ATOM 0 HA GLN A 20 22.572 13.894 24.445 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.490 14.211 26.115 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.700 15.698 26.598 1.00 0.00 H new ATOM 0 HG2 GLN A 20 21.754 14.548 27.398 1.00 0.00 H new ATOM 0 HG3 GLN A 20 22.159 13.077 26.535 1.00 0.00 H new ATOM 0 HE21 GLN A 20 22.409 14.725 29.556 1.00 0.00 H new ATOM 0 HE22 GLN A 20 23.544 13.612 30.327 1.00 0.00 H new ATOM 310 N THR A 21 21.923 17.108 24.394 1.00 0.00 N ATOM 311 CA THR A 21 20.840 18.104 24.256 1.00 0.00 C ATOM 312 C THR A 21 20.272 18.162 22.830 1.00 0.00 C ATOM 313 O THR A 21 19.079 18.415 22.670 1.00 0.00 O ATOM 314 CB THR A 21 21.289 19.513 24.666 1.00 0.00 C ATOM 315 OG1 THR A 21 22.578 19.850 24.194 1.00 0.00 O ATOM 316 CG2 THR A 21 21.353 19.655 26.186 1.00 0.00 C ATOM 0 H THR A 21 22.851 17.499 24.229 1.00 0.00 H new ATOM 0 HA THR A 21 20.056 17.767 24.935 1.00 0.00 H new ATOM 0 HB THR A 21 20.544 20.174 24.223 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.821 19.255 23.454 1.00 0.00 H new ATOM 0 HG21 THR A 21 21.674 20.664 26.444 1.00 0.00 H new ATOM 0 HG22 THR A 21 20.367 19.468 26.611 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.064 18.934 26.589 1.00 0.00 H new ATOM 324 N TYR A 22 21.079 17.843 21.813 1.00 0.00 N ATOM 325 CA TYR A 22 20.787 17.874 20.368 1.00 0.00 C ATOM 326 C TYR A 22 19.391 17.355 19.959 1.00 0.00 C ATOM 327 O TYR A 22 18.685 18.089 19.261 1.00 0.00 O ATOM 328 CB TYR A 22 21.924 17.150 19.615 1.00 0.00 C ATOM 329 CG TYR A 22 22.423 17.831 18.354 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.688 17.732 17.156 1.00 0.00 C ATOM 331 CD2 TYR A 22 23.666 18.498 18.366 1.00 0.00 C ATOM 332 CE1 TYR A 22 22.202 18.291 15.971 1.00 0.00 C ATOM 333 CE2 TYR A 22 24.185 19.053 17.179 1.00 0.00 C ATOM 334 CZ TYR A 22 23.451 18.945 15.978 1.00 0.00 C ATOM 335 OH TYR A 22 23.947 19.458 14.823 1.00 0.00 O ATOM 0 H TYR A 22 22.034 17.530 21.989 1.00 0.00 H new ATOM 0 HA TYR A 22 20.748 18.924 20.079 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.766 17.029 20.297 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.580 16.149 19.353 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.733 17.228 17.147 1.00 0.00 H new ATOM 0 HD2 TYR A 22 24.222 18.584 19.288 1.00 0.00 H new ATOM 0 HE1 TYR A 22 21.638 18.219 15.053 1.00 0.00 H new ATOM 0 HE2 TYR A 22 25.139 19.558 17.188 1.00 0.00 H new ATOM 0 HH TYR A 22 24.816 19.877 14.998 1.00 0.00 H new ATOM 345 N PRO A 23 18.934 16.150 20.373 1.00 0.00 N ATOM 346 CA PRO A 23 17.592 15.635 20.048 1.00 0.00 C ATOM 347 C PRO A 23 16.436 16.312 20.809 1.00 0.00 C ATOM 348 O PRO A 23 15.315 15.805 20.844 1.00 0.00 O ATOM 349 CB PRO A 23 17.690 14.120 20.331 1.00 0.00 C ATOM 350 CG PRO A 23 18.652 14.061 21.506 1.00 0.00 C ATOM 351 CD PRO A 23 19.655 15.160 21.173 1.00 0.00 C ATOM 0 HA PRO A 23 17.334 15.857 19.012 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.719 13.691 20.580 1.00 0.00 H new ATOM 0 HB3 PRO A 23 18.069 13.571 19.469 1.00 0.00 H new ATOM 0 HG2 PRO A 23 18.146 14.248 22.453 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.132 13.086 21.588 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.053 15.611 22.082 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.503 14.757 20.620 1.00 0.00 H new ATOM 359 N ARG A 24 16.679 17.448 21.468 1.00 0.00 N ATOM 360 CA ARG A 24 15.691 18.272 22.201 1.00 0.00 C ATOM 361 C ARG A 24 15.864 19.770 21.931 1.00 0.00 C ATOM 362 O ARG A 24 14.889 20.508 21.963 1.00 0.00 O ATOM 363 CB ARG A 24 15.756 17.948 23.706 1.00 0.00 C ATOM 364 CG ARG A 24 14.498 18.439 24.442 1.00 0.00 C ATOM 365 CD ARG A 24 14.541 18.126 25.943 1.00 0.00 C ATOM 366 NE ARG A 24 13.227 18.369 26.564 1.00 0.00 N ATOM 367 CZ ARG A 24 12.204 17.536 26.615 1.00 0.00 C ATOM 368 NH1 ARG A 24 12.270 16.324 26.136 1.00 0.00 N ATOM 369 NH2 ARG A 24 11.080 17.911 27.148 1.00 0.00 N ATOM 0 H ARG A 24 17.617 17.846 21.512 1.00 0.00 H new ATOM 0 HA ARG A 24 14.698 18.017 21.832 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.863 16.872 23.844 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.639 18.414 24.142 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.394 19.515 24.301 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.617 17.973 24.001 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.834 17.087 26.095 1.00 0.00 H new ATOM 0 HD3 ARG A 24 15.297 18.744 26.427 1.00 0.00 H new ATOM 0 HE ARG A 24 13.093 19.280 27.002 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.133 15.992 25.704 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.459 15.708 26.193 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.985 18.852 27.529 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.292 17.264 27.185 1.00 0.00 H new ATOM 383 N THR A 25 17.089 20.219 21.685 1.00 0.00 N ATOM 384 CA THR A 25 17.478 21.622 21.426 1.00 0.00 C ATOM 385 C THR A 25 18.872 21.659 20.799 1.00 0.00 C ATOM 386 O THR A 25 19.777 20.974 21.265 1.00 0.00 O ATOM 387 CB THR A 25 17.380 22.516 22.666 1.00 0.00 C ATOM 388 OG1 THR A 25 17.843 23.828 22.366 1.00 0.00 O ATOM 389 CG2 THR A 25 18.188 22.041 23.881 1.00 0.00 C ATOM 0 H THR A 25 17.890 19.588 21.657 1.00 0.00 H new ATOM 0 HA THR A 25 16.760 22.041 20.721 1.00 0.00 H new ATOM 0 HB THR A 25 16.323 22.483 22.930 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.774 24.390 23.166 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.052 22.741 24.705 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.842 21.053 24.184 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.245 21.991 23.618 1.00 0.00 H new ATOM 397 N ASN A 26 19.024 22.416 19.715 1.00 0.00 N ATOM 398 CA ASN A 26 20.281 22.602 18.995 1.00 0.00 C ATOM 399 C ASN A 26 20.731 24.079 18.929 1.00 0.00 C ATOM 400 O ASN A 26 21.922 24.370 18.823 1.00 0.00 O ATOM 401 CB ASN A 26 20.134 22.006 17.582 1.00 0.00 C ATOM 402 CG ASN A 26 19.024 22.662 16.766 1.00 0.00 C ATOM 403 OD1 ASN A 26 19.149 23.766 16.257 1.00 0.00 O ATOM 404 ND2 ASN A 26 17.875 22.036 16.668 1.00 0.00 N ATOM 0 H ASN A 26 18.250 22.934 19.300 1.00 0.00 H new ATOM 0 HA ASN A 26 21.065 22.082 19.545 1.00 0.00 H new ATOM 0 HB2 ASN A 26 21.079 22.113 17.050 1.00 0.00 H new ATOM 0 HB3 ASN A 26 19.933 20.938 17.664 1.00 0.00 H new ATOM 0 HD21 ASN A 26 17.098 22.471 16.171 1.00 0.00 H new ATOM 0 HD22 ASN A 26 17.759 21.114 17.089 1.00 0.00 H new ATOM 411 N THR A 27 19.776 25.009 19.026 1.00 0.00 N ATOM 412 CA THR A 27 19.936 26.470 19.029 1.00 0.00 C ATOM 413 C THR A 27 18.907 27.087 19.979 1.00 0.00 C ATOM 414 O THR A 27 17.924 26.442 20.354 1.00 0.00 O ATOM 415 CB THR A 27 19.766 27.043 17.606 1.00 0.00 C ATOM 416 OG1 THR A 27 18.682 26.449 16.926 1.00 0.00 O ATOM 417 CG2 THR A 27 21.007 26.854 16.736 1.00 0.00 C ATOM 0 H THR A 27 18.795 24.742 19.111 1.00 0.00 H new ATOM 0 HA THR A 27 20.941 26.718 19.371 1.00 0.00 H new ATOM 0 HB THR A 27 19.587 28.108 17.757 1.00 0.00 H new ATOM 0 HG1 THR A 27 18.905 25.521 16.702 1.00 0.00 H new ATOM 0 HG21 THR A 27 20.826 27.277 15.748 1.00 0.00 H new ATOM 0 HG22 THR A 27 21.855 27.359 17.198 1.00 0.00 H new ATOM 0 HG23 THR A 27 21.226 25.791 16.641 1.00 0.00 H new ATOM 425 N GLY A 28 19.129 28.338 20.395 1.00 0.00 N ATOM 426 CA GLY A 28 18.225 29.041 21.316 1.00 0.00 C ATOM 427 C GLY A 28 18.747 30.405 21.775 1.00 0.00 C ATOM 428 O GLY A 28 17.999 31.380 21.781 1.00 0.00 O ATOM 0 H GLY A 28 19.936 28.891 20.106 1.00 0.00 H new ATOM 0 HA2 GLY A 28 17.260 29.177 20.829 1.00 0.00 H new ATOM 0 HA3 GLY A 28 18.055 28.414 22.192 1.00 0.00 H new ATOM 432 N SER A 29 20.016 30.498 22.181 1.00 0.00 N ATOM 433 CA SER A 29 20.648 31.751 22.613 1.00 0.00 C ATOM 434 C SER A 29 22.175 31.684 22.472 1.00 0.00 C ATOM 435 O SER A 29 22.749 30.599 22.499 1.00 0.00 O ATOM 436 CB SER A 29 20.291 32.080 24.084 1.00 0.00 C ATOM 437 OG SER A 29 18.891 32.072 24.312 1.00 0.00 O ATOM 0 H SER A 29 20.643 29.695 22.220 1.00 0.00 H new ATOM 0 HA SER A 29 20.264 32.539 21.965 1.00 0.00 H new ATOM 0 HB2 SER A 29 20.768 31.354 24.743 1.00 0.00 H new ATOM 0 HB3 SER A 29 20.694 33.059 24.343 1.00 0.00 H new ATOM 0 HG SER A 29 18.711 32.283 25.252 1.00 0.00 H new ATOM 443 N GLY A 30 22.850 32.833 22.353 1.00 0.00 N ATOM 444 CA GLY A 30 24.308 32.956 22.293 1.00 0.00 C ATOM 445 C GLY A 30 24.824 33.121 20.866 1.00 0.00 C ATOM 446 O GLY A 30 24.685 34.197 20.272 1.00 0.00 O ATOM 0 H GLY A 30 22.377 33.735 22.294 1.00 0.00 H new ATOM 0 HA2 GLY A 30 24.622 33.812 22.890 1.00 0.00 H new ATOM 0 HA3 GLY A 30 24.762 32.072 22.740 1.00 0.00 H new ATOM 450 N THR A 31 25.479 32.084 20.317 1.00 0.00 N ATOM 451 CA THR A 31 26.097 32.102 18.982 1.00 0.00 C ATOM 452 C THR A 31 25.402 31.107 18.033 1.00 0.00 C ATOM 453 O THR A 31 25.329 29.926 18.353 1.00 0.00 O ATOM 454 CB THR A 31 27.625 31.876 19.046 1.00 0.00 C ATOM 455 OG1 THR A 31 28.177 32.030 17.754 1.00 0.00 O ATOM 456 CG2 THR A 31 28.098 30.527 19.599 1.00 0.00 C ATOM 0 H THR A 31 25.595 31.193 20.799 1.00 0.00 H new ATOM 0 HA THR A 31 25.952 33.100 18.569 1.00 0.00 H new ATOM 0 HB THR A 31 27.971 32.625 19.758 1.00 0.00 H new ATOM 0 HG1 THR A 31 29.146 31.889 17.793 1.00 0.00 H new ATOM 0 HG21 THR A 31 29.187 30.493 19.592 1.00 0.00 H new ATOM 0 HG22 THR A 31 27.738 30.406 20.621 1.00 0.00 H new ATOM 0 HG23 THR A 31 27.705 29.722 18.978 1.00 0.00 H new ATOM 464 N PRO A 32 24.860 31.537 16.876 1.00 0.00 N ATOM 465 CA PRO A 32 24.206 30.638 15.905 1.00 0.00 C ATOM 466 C PRO A 32 25.072 29.465 15.382 1.00 0.00 C ATOM 467 O PRO A 32 24.577 28.371 15.129 1.00 0.00 O ATOM 468 CB PRO A 32 23.803 31.510 14.721 1.00 0.00 C ATOM 469 CG PRO A 32 23.727 32.914 15.324 1.00 0.00 C ATOM 470 CD PRO A 32 24.826 32.902 16.382 1.00 0.00 C ATOM 0 HA PRO A 32 23.373 30.160 16.420 1.00 0.00 H new ATOM 0 HB2 PRO A 32 24.536 31.458 13.916 1.00 0.00 H new ATOM 0 HB3 PRO A 32 22.846 31.201 14.302 1.00 0.00 H new ATOM 0 HG2 PRO A 32 23.900 33.684 14.573 1.00 0.00 H new ATOM 0 HG3 PRO A 32 22.749 33.111 15.762 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.787 33.191 15.956 1.00 0.00 H new ATOM 0 HD3 PRO A 32 24.608 33.607 17.185 1.00 0.00 H new HETATM 478 N NH2 A 33 26.401 29.622 15.275 1.00 0.00 N TER 481 NH2 A 33