USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 185 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 LYS N :NH3+ -162:sc= -0.0718 (180deg=-0.64) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc=-0.00152 USER MOD Single : A 13 SER OG : rot -42:sc= 0.0607 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 15.704 24.111 27.106 1.00 0.00 N ATOM 2 CA LYS A 1 16.953 23.827 27.846 1.00 0.00 C ATOM 3 C LYS A 1 18.139 23.587 26.977 1.00 0.00 C ATOM 4 O LYS A 1 19.134 24.275 27.205 1.00 0.00 O ATOM 5 CB LYS A 1 16.772 22.736 28.915 1.00 0.00 C ATOM 6 CG LYS A 1 15.540 22.863 29.812 1.00 0.00 C ATOM 7 CD LYS A 1 15.586 24.032 30.797 1.00 0.00 C ATOM 8 CE LYS A 1 14.301 24.126 31.624 1.00 0.00 C ATOM 9 NZ LYS A 1 14.355 25.248 32.588 1.00 0.00 N ATOM 0 H1 LYS A 1 15.016 24.558 27.745 1.00 0.00 H new ATOM 0 H2 LYS A 1 15.908 24.753 26.314 1.00 0.00 H new ATOM 0 H3 LYS A 1 15.309 23.222 26.738 1.00 0.00 H new ATOM 0 HA LYS A 1 17.179 24.752 28.376 1.00 0.00 H new ATOM 0 HB2 LYS A 1 16.732 21.769 28.413 1.00 0.00 H new ATOM 0 HB3 LYS A 1 17.658 22.729 29.550 1.00 0.00 H new ATOM 0 HG2 LYS A 1 14.658 22.971 29.181 1.00 0.00 H new ATOM 0 HG3 LYS A 1 15.419 21.937 30.374 1.00 0.00 H new ATOM 0 HD2 LYS A 1 16.440 23.913 31.464 1.00 0.00 H new ATOM 0 HD3 LYS A 1 15.736 24.963 30.250 1.00 0.00 H new ATOM 0 HE2 LYS A 1 13.448 24.258 30.958 1.00 0.00 H new ATOM 0 HE3 LYS A 1 14.144 23.191 32.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 13.469 25.282 33.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 15.154 25.109 33.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 14.480 26.143 32.073 1.00 0.00 H new ATOM 25 N PRO A 2 18.210 22.754 25.982 1.00 0.00 N ATOM 26 CA PRO A 2 19.380 22.686 25.154 1.00 0.00 C ATOM 27 C PRO A 2 19.518 23.812 24.189 1.00 0.00 C ATOM 28 O PRO A 2 18.589 24.085 23.431 1.00 0.00 O ATOM 29 CB PRO A 2 19.256 21.385 24.363 1.00 0.00 C ATOM 30 CG PRO A 2 18.221 20.567 25.152 1.00 0.00 C ATOM 31 CD PRO A 2 17.287 21.674 25.670 1.00 0.00 C ATOM 0 HA PRO A 2 20.258 22.739 25.797 1.00 0.00 H new ATOM 0 HB2 PRO A 2 18.924 21.569 23.341 1.00 0.00 H new ATOM 0 HB3 PRO A 2 20.211 20.864 24.299 1.00 0.00 H new ATOM 0 HG2 PRO A 2 17.697 19.850 24.520 1.00 0.00 H new ATOM 0 HG3 PRO A 2 18.678 20.002 25.965 1.00 0.00 H new ATOM 0 HD2 PRO A 2 16.556 21.971 24.918 1.00 0.00 H new ATOM 0 HD3 PRO A 2 16.728 21.353 26.549 1.00 0.00 H new ATOM 39 N LYS A 3 20.693 24.467 24.148 1.00 0.00 N ATOM 40 CA LYS A 3 21.033 25.391 23.111 1.00 0.00 C ATOM 41 C LYS A 3 21.566 24.657 21.930 1.00 0.00 C ATOM 42 O LYS A 3 21.243 24.994 20.792 1.00 0.00 O ATOM 43 CB LYS A 3 22.037 26.430 23.639 1.00 0.00 C ATOM 44 CG LYS A 3 21.765 27.868 23.193 1.00 0.00 C ATOM 45 CD LYS A 3 21.752 28.114 21.683 1.00 0.00 C ATOM 46 CE LYS A 3 21.540 29.587 21.325 1.00 0.00 C ATOM 47 NZ LYS A 3 22.795 30.355 21.491 1.00 0.00 N ATOM 0 H LYS A 3 21.423 24.352 24.851 1.00 0.00 H new ATOM 0 HA LYS A 3 20.139 25.927 22.792 1.00 0.00 H new ATOM 0 HB2 LYS A 3 22.035 26.396 24.728 1.00 0.00 H new ATOM 0 HB3 LYS A 3 23.038 26.146 23.313 1.00 0.00 H new ATOM 0 HG2 LYS A 3 20.802 28.177 23.599 1.00 0.00 H new ATOM 0 HG3 LYS A 3 22.521 28.514 23.639 1.00 0.00 H new ATOM 0 HD2 LYS A 3 22.695 27.773 21.256 1.00 0.00 H new ATOM 0 HD3 LYS A 3 20.961 27.517 21.229 1.00 0.00 H new ATOM 0 HE2 LYS A 3 21.192 29.669 20.295 1.00 0.00 H new ATOM 0 HE3 LYS A 3 20.762 30.012 21.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 22.628 31.351 21.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 23.112 30.293 22.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 23.528 29.961 20.867 1.00 0.00 H new ATOM 61 N CYS A 4 22.360 23.602 22.185 1.00 0.00 N ATOM 62 CA CYS A 4 22.824 22.601 21.274 1.00 0.00 C ATOM 63 C CYS A 4 23.732 23.025 20.174 1.00 0.00 C ATOM 64 O CYS A 4 23.841 24.183 19.775 1.00 0.00 O ATOM 65 CB CYS A 4 21.725 21.635 20.800 1.00 0.00 C ATOM 66 SG CYS A 4 20.501 22.287 19.627 1.00 0.00 S ATOM 0 H CYS A 4 22.712 23.435 23.128 1.00 0.00 H new ATOM 0 HA CYS A 4 23.499 22.040 21.921 1.00 0.00 H new ATOM 0 HB2 CYS A 4 22.208 20.772 20.341 1.00 0.00 H new ATOM 0 HB3 CYS A 4 21.192 21.272 21.679 1.00 0.00 H new ATOM 71 N GLY A 5 24.487 22.042 19.652 1.00 0.00 N ATOM 72 CA GLY A 5 25.367 22.204 18.537 1.00 0.00 C ATOM 73 C GLY A 5 26.693 22.788 18.889 1.00 0.00 C ATOM 74 O GLY A 5 27.514 23.056 18.013 1.00 0.00 O ATOM 0 H GLY A 5 24.484 21.092 20.024 1.00 0.00 H new ATOM 0 HA2 GLY A 5 25.523 21.233 18.066 1.00 0.00 H new ATOM 0 HA3 GLY A 5 24.885 22.843 17.797 1.00 0.00 H new ATOM 78 N LEU A 6 26.926 23.009 20.194 1.00 0.00 N ATOM 79 CA LEU A 6 28.017 23.801 20.671 1.00 0.00 C ATOM 80 C LEU A 6 29.079 22.878 21.162 1.00 0.00 C ATOM 81 O LEU A 6 29.729 22.189 20.378 1.00 0.00 O ATOM 82 CB LEU A 6 27.569 24.804 21.747 1.00 0.00 C ATOM 83 CG LEU A 6 26.540 25.812 21.206 1.00 0.00 C ATOM 84 CD1 LEU A 6 25.774 26.493 22.354 1.00 0.00 C ATOM 85 CD2 LEU A 6 27.166 26.867 20.280 1.00 0.00 C ATOM 0 H LEU A 6 26.341 22.627 20.937 1.00 0.00 H new ATOM 0 HA LEU A 6 28.416 24.409 19.859 1.00 0.00 H new ATOM 0 HB2 LEU A 6 27.138 24.263 22.589 1.00 0.00 H new ATOM 0 HB3 LEU A 6 28.438 25.342 22.125 1.00 0.00 H new ATOM 0 HG LEU A 6 25.837 25.236 20.604 1.00 0.00 H new ATOM 0 HD11 LEU A 6 25.054 27.200 21.942 1.00 0.00 H new ATOM 0 HD12 LEU A 6 25.248 25.738 22.938 1.00 0.00 H new ATOM 0 HD13 LEU A 6 26.477 27.024 22.996 1.00 0.00 H new ATOM 0 HD21 LEU A 6 26.392 27.550 19.930 1.00 0.00 H new ATOM 0 HD22 LEU A 6 27.924 27.428 20.827 1.00 0.00 H new ATOM 0 HD23 LEU A 6 27.627 26.373 19.425 1.00 0.00 H new ATOM 97 N CYS A 7 29.263 22.802 22.492 1.00 0.00 N ATOM 98 CA CYS A 7 30.224 21.895 23.040 1.00 0.00 C ATOM 99 C CYS A 7 29.747 21.229 24.285 1.00 0.00 C ATOM 100 O CYS A 7 29.257 21.860 25.219 1.00 0.00 O ATOM 101 CB CYS A 7 31.575 22.526 23.421 1.00 0.00 C ATOM 102 SG CYS A 7 32.389 23.449 22.086 1.00 0.00 S ATOM 0 H CYS A 7 28.755 23.359 23.179 1.00 0.00 H new ATOM 0 HA CYS A 7 30.358 21.193 22.217 1.00 0.00 H new ATOM 0 HB2 CYS A 7 31.421 23.197 24.266 1.00 0.00 H new ATOM 0 HB3 CYS A 7 32.246 21.736 23.759 1.00 0.00 H new ATOM 107 N ARG A 8 29.842 19.887 24.267 1.00 0.00 N ATOM 108 CA ARG A 8 29.353 18.922 25.202 1.00 0.00 C ATOM 109 C ARG A 8 27.879 19.034 25.377 1.00 0.00 C ATOM 110 O ARG A 8 27.263 18.561 26.331 1.00 0.00 O ATOM 111 CB ARG A 8 30.163 18.924 26.510 1.00 0.00 C ATOM 112 CG ARG A 8 29.952 17.671 27.363 1.00 0.00 C ATOM 113 CD ARG A 8 30.916 17.544 28.545 1.00 0.00 C ATOM 114 NE ARG A 8 30.404 16.397 29.348 1.00 0.00 N ATOM 115 CZ ARG A 8 31.010 15.943 30.484 1.00 0.00 C ATOM 116 NH1 ARG A 8 32.240 16.375 30.886 1.00 0.00 N ATOM 117 NH2 ARG A 8 30.369 15.030 31.272 1.00 0.00 N ATOM 0 H ARG A 8 30.324 19.425 23.496 1.00 0.00 H new ATOM 0 HA ARG A 8 29.514 17.927 24.787 1.00 0.00 H new ATOM 0 HB2 ARG A 8 31.222 19.017 26.271 1.00 0.00 H new ATOM 0 HB3 ARG A 8 29.890 19.802 27.095 1.00 0.00 H new ATOM 0 HG2 ARG A 8 28.930 17.671 27.741 1.00 0.00 H new ATOM 0 HG3 ARG A 8 30.057 16.791 26.728 1.00 0.00 H new ATOM 0 HD2 ARG A 8 31.935 17.362 28.204 1.00 0.00 H new ATOM 0 HD3 ARG A 8 30.937 18.460 29.136 1.00 0.00 H new ATOM 0 HE ARG A 8 29.556 15.926 29.032 1.00 0.00 H new ATOM 0 HH11 ARG A 8 32.745 17.065 30.330 1.00 0.00 H new ATOM 0 HH12 ARG A 8 32.655 16.008 31.743 1.00 0.00 H new ATOM 0 HH21 ARG A 8 29.443 14.691 31.010 1.00 0.00 H new ATOM 0 HH22 ARG A 8 30.816 14.687 32.122 1.00 0.00 H new ATOM 131 N TYR A 9 27.225 19.697 24.407 1.00 0.00 N ATOM 132 CA TYR A 9 25.965 20.310 24.690 1.00 0.00 C ATOM 133 C TYR A 9 24.898 19.303 24.421 1.00 0.00 C ATOM 134 O TYR A 9 24.352 18.651 25.309 1.00 0.00 O ATOM 135 CB TYR A 9 25.819 21.610 23.881 1.00 0.00 C ATOM 136 CG TYR A 9 25.019 22.638 24.603 1.00 0.00 C ATOM 137 CD1 TYR A 9 23.762 22.385 25.101 1.00 0.00 C ATOM 138 CD2 TYR A 9 25.591 23.863 24.858 1.00 0.00 C ATOM 139 CE1 TYR A 9 23.118 23.318 25.879 1.00 0.00 C ATOM 140 CE2 TYR A 9 24.939 24.822 25.598 1.00 0.00 C ATOM 141 CZ TYR A 9 23.699 24.539 26.122 1.00 0.00 C ATOM 142 OH TYR A 9 23.024 25.492 26.914 1.00 0.00 O ATOM 0 H TYR A 9 27.558 19.808 23.449 1.00 0.00 H new ATOM 0 HA TYR A 9 25.883 20.609 25.735 1.00 0.00 H new ATOM 0 HB2 TYR A 9 26.808 22.011 23.661 1.00 0.00 H new ATOM 0 HB3 TYR A 9 25.345 21.389 22.925 1.00 0.00 H new ATOM 0 HD1 TYR A 9 23.277 21.446 24.879 1.00 0.00 H new ATOM 0 HD2 TYR A 9 26.575 24.077 24.468 1.00 0.00 H new ATOM 0 HE1 TYR A 9 22.150 23.090 26.301 1.00 0.00 H new ATOM 0 HE2 TYR A 9 25.396 25.786 25.766 1.00 0.00 H new ATOM 0 HH TYR A 9 23.572 26.301 26.990 1.00 0.00 H new ATOM 152 N ARG A 10 24.660 19.115 23.112 1.00 0.00 N ATOM 153 CA ARG A 10 23.999 18.007 22.494 1.00 0.00 C ATOM 154 C ARG A 10 24.130 18.414 21.068 1.00 0.00 C ATOM 155 O ARG A 10 24.440 19.571 20.790 1.00 0.00 O ATOM 156 CB ARG A 10 22.609 17.539 22.957 1.00 0.00 C ATOM 157 CG ARG A 10 21.395 18.382 22.556 1.00 0.00 C ATOM 158 CD ARG A 10 20.157 18.139 23.421 1.00 0.00 C ATOM 159 NE ARG A 10 19.854 16.681 23.482 1.00 0.00 N ATOM 160 CZ ARG A 10 18.586 16.185 23.560 1.00 0.00 C ATOM 161 NH1 ARG A 10 17.480 16.937 23.287 1.00 0.00 N ATOM 162 NH2 ARG A 10 18.381 14.895 23.960 1.00 0.00 N ATOM 0 H ARG A 10 24.959 19.804 22.422 1.00 0.00 H new ATOM 0 HA ARG A 10 24.451 17.057 22.781 1.00 0.00 H new ATOM 0 HB2 ARG A 10 22.454 16.529 22.578 1.00 0.00 H new ATOM 0 HB3 ARG A 10 22.624 17.473 24.045 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.663 19.437 22.612 1.00 0.00 H new ATOM 0 HG3 ARG A 10 21.146 18.171 21.516 1.00 0.00 H new ATOM 0 HD2 ARG A 10 20.324 18.526 24.426 1.00 0.00 H new ATOM 0 HD3 ARG A 10 19.304 18.679 23.009 1.00 0.00 H new ATOM 0 HE ARG A 10 20.633 16.022 23.465 1.00 0.00 H new ATOM 0 HH11 ARG A 10 17.583 17.914 23.011 1.00 0.00 H new ATOM 0 HH12 ARG A 10 16.551 16.522 23.359 1.00 0.00 H new ATOM 0 HH21 ARG A 10 19.176 14.303 24.200 1.00 0.00 H new ATOM 0 HH22 ARG A 10 17.433 14.524 24.018 1.00 0.00 H new ATOM 176 N CYS A 11 23.995 17.498 20.092 1.00 0.00 N ATOM 177 CA CYS A 11 23.873 17.815 18.703 1.00 0.00 C ATOM 178 C CYS A 11 22.464 18.198 18.409 1.00 0.00 C ATOM 179 O CYS A 11 21.542 17.575 18.935 1.00 0.00 O ATOM 180 CB CYS A 11 24.301 16.635 17.813 1.00 0.00 C ATOM 181 SG CYS A 11 25.535 15.592 18.640 1.00 0.00 S ATOM 0 H CYS A 11 23.970 16.496 20.279 1.00 0.00 H new ATOM 0 HA CYS A 11 24.538 18.650 18.480 1.00 0.00 H new ATOM 0 HB2 CYS A 11 23.428 16.035 17.558 1.00 0.00 H new ATOM 0 HB3 CYS A 11 24.712 17.014 16.877 1.00 0.00 H new ATOM 186 N CYS A 12 22.190 19.222 17.580 1.00 0.00 N ATOM 187 CA CYS A 12 20.834 19.659 17.445 1.00 0.00 C ATOM 188 C CYS A 12 19.954 18.734 16.678 1.00 0.00 C ATOM 189 O CYS A 12 18.982 18.201 17.213 1.00 0.00 O ATOM 190 CB CYS A 12 20.704 21.065 16.835 1.00 0.00 C ATOM 191 SG CYS A 12 21.454 22.381 17.837 1.00 0.00 S ATOM 0 H CYS A 12 22.877 19.731 17.023 1.00 0.00 H new ATOM 0 HA CYS A 12 20.490 19.675 18.479 1.00 0.00 H new ATOM 0 HB2 CYS A 12 21.168 21.065 15.848 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.647 21.290 16.691 1.00 0.00 H new ATOM 196 N SER A 13 20.272 18.488 15.394 1.00 0.00 N ATOM 197 CA SER A 13 19.575 17.581 14.536 1.00 0.00 C ATOM 198 C SER A 13 20.485 16.485 14.100 1.00 0.00 C ATOM 199 O SER A 13 20.094 15.583 13.361 1.00 0.00 O ATOM 200 CB SER A 13 19.051 18.316 13.289 1.00 0.00 C ATOM 201 OG SER A 13 18.020 17.602 12.622 1.00 0.00 O ATOM 0 H SER A 13 21.057 18.946 14.931 1.00 0.00 H new ATOM 0 HA SER A 13 18.736 17.164 15.093 1.00 0.00 H new ATOM 0 HB2 SER A 13 18.677 19.297 13.582 1.00 0.00 H new ATOM 0 HB3 SER A 13 19.877 18.483 12.598 1.00 0.00 H new ATOM 0 HG SER A 13 18.248 16.649 12.593 1.00 0.00 H new ATOM 207 N GLY A 14 21.762 16.542 14.517 1.00 0.00 N ATOM 208 CA GLY A 14 22.785 15.621 14.125 1.00 0.00 C ATOM 209 C GLY A 14 23.727 16.227 13.143 1.00 0.00 C ATOM 210 O GLY A 14 23.913 15.724 12.035 1.00 0.00 O ATOM 0 H GLY A 14 22.097 17.262 15.156 1.00 0.00 H new ATOM 0 HA2 GLY A 14 23.338 15.295 15.006 1.00 0.00 H new ATOM 0 HA3 GLY A 14 22.327 14.733 13.689 1.00 0.00 H new ATOM 214 N GLY A 15 24.378 17.342 13.521 1.00 0.00 N ATOM 215 CA GLY A 15 25.307 18.015 12.667 1.00 0.00 C ATOM 216 C GLY A 15 25.606 19.363 13.225 1.00 0.00 C ATOM 217 O GLY A 15 24.940 20.350 12.916 1.00 0.00 O ATOM 0 H GLY A 15 24.258 17.783 14.433 1.00 0.00 H new ATOM 0 HA2 GLY A 15 26.225 17.434 12.580 1.00 0.00 H new ATOM 0 HA3 GLY A 15 24.893 18.109 11.663 1.00 0.00 H new ATOM 221 N CYS A 16 26.613 19.444 14.113 1.00 0.00 N ATOM 222 CA CYS A 16 26.963 20.627 14.836 1.00 0.00 C ATOM 223 C CYS A 16 27.411 21.793 14.025 1.00 0.00 C ATOM 224 O CYS A 16 27.824 21.685 12.871 1.00 0.00 O ATOM 225 CB CYS A 16 28.157 20.358 15.768 1.00 0.00 C ATOM 226 SG CYS A 16 27.783 19.190 17.107 1.00 0.00 S ATOM 0 H CYS A 16 27.210 18.648 14.337 1.00 0.00 H new ATOM 0 HA CYS A 16 26.026 20.874 15.336 1.00 0.00 H new ATOM 0 HB2 CYS A 16 28.987 19.969 15.179 1.00 0.00 H new ATOM 0 HB3 CYS A 16 28.489 21.301 16.202 1.00 0.00 H new ATOM 231 N SER A 17 27.400 22.975 14.669 1.00 0.00 N ATOM 232 CA SER A 17 28.092 24.145 14.224 1.00 0.00 C ATOM 233 C SER A 17 29.493 24.150 14.732 1.00 0.00 C ATOM 234 O SER A 17 30.440 24.403 13.987 1.00 0.00 O ATOM 235 CB SER A 17 27.364 25.403 14.728 1.00 0.00 C ATOM 236 OG SER A 17 27.966 26.617 14.301 1.00 0.00 O ATOM 0 H SER A 17 26.886 23.121 15.538 1.00 0.00 H new ATOM 0 HA SER A 17 28.111 24.142 13.134 1.00 0.00 H new ATOM 0 HB2 SER A 17 26.331 25.378 14.382 1.00 0.00 H new ATOM 0 HB3 SER A 17 27.336 25.385 15.817 1.00 0.00 H new ATOM 0 HG SER A 17 27.456 27.376 14.653 1.00 0.00 H new ATOM 242 N SER A 18 29.685 23.891 16.038 1.00 0.00 N ATOM 243 CA SER A 18 30.903 24.214 16.714 1.00 0.00 C ATOM 244 C SER A 18 31.896 23.103 16.733 1.00 0.00 C ATOM 245 O SER A 18 33.009 23.254 16.233 1.00 0.00 O ATOM 246 CB SER A 18 30.640 24.704 18.148 1.00 0.00 C ATOM 247 OG SER A 18 31.793 25.285 18.740 1.00 0.00 O ATOM 0 H SER A 18 28.984 23.451 16.634 1.00 0.00 H new ATOM 0 HA SER A 18 31.344 25.022 16.130 1.00 0.00 H new ATOM 0 HB2 SER A 18 29.832 25.436 18.137 1.00 0.00 H new ATOM 0 HB3 SER A 18 30.303 23.867 18.759 1.00 0.00 H new ATOM 0 HG SER A 18 31.579 25.583 19.649 1.00 0.00 H new ATOM 253 N GLY A 19 31.556 21.943 17.323 1.00 0.00 N ATOM 254 CA GLY A 19 32.488 20.873 17.494 1.00 0.00 C ATOM 255 C GLY A 19 32.285 19.764 16.520 1.00 0.00 C ATOM 256 O GLY A 19 32.564 19.906 15.330 1.00 0.00 O ATOM 0 H GLY A 19 30.623 21.746 17.686 1.00 0.00 H new ATOM 0 HA2 GLY A 19 33.501 21.261 17.389 1.00 0.00 H new ATOM 0 HA3 GLY A 19 32.400 20.480 18.507 1.00 0.00 H new ATOM 260 N LYS A 20 31.770 18.625 17.017 1.00 0.00 N ATOM 261 CA LYS A 20 31.627 17.414 16.268 1.00 0.00 C ATOM 262 C LYS A 20 30.933 16.429 17.141 1.00 0.00 C ATOM 263 O LYS A 20 31.505 15.799 18.030 1.00 0.00 O ATOM 264 CB LYS A 20 32.954 16.811 15.775 1.00 0.00 C ATOM 265 CG LYS A 20 32.790 15.523 14.967 1.00 0.00 C ATOM 266 CD LYS A 20 34.149 14.976 14.523 1.00 0.00 C ATOM 267 CE LYS A 20 34.057 13.639 13.786 1.00 0.00 C ATOM 268 NZ LYS A 20 35.414 13.196 13.397 1.00 0.00 N ATOM 0 H LYS A 20 31.440 18.544 17.979 1.00 0.00 H new ATOM 0 HA LYS A 20 31.061 17.651 15.367 1.00 0.00 H new ATOM 0 HB2 LYS A 20 33.471 17.549 15.162 1.00 0.00 H new ATOM 0 HB3 LYS A 20 33.591 16.609 16.636 1.00 0.00 H new ATOM 0 HG2 LYS A 20 32.272 14.776 15.569 1.00 0.00 H new ATOM 0 HG3 LYS A 20 32.168 15.715 14.093 1.00 0.00 H new ATOM 0 HD2 LYS A 20 34.632 15.707 13.874 1.00 0.00 H new ATOM 0 HD3 LYS A 20 34.787 14.856 15.398 1.00 0.00 H new ATOM 0 HE2 LYS A 20 33.588 12.891 14.425 1.00 0.00 H new ATOM 0 HE3 LYS A 20 33.429 13.742 12.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 35.352 12.287 12.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 35.846 13.907 12.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 36.000 13.082 14.249 1.00 0.00 H new ATOM 282 N CYS A 21 29.612 16.297 16.924 1.00 0.00 N ATOM 283 CA CYS A 21 28.697 15.351 17.484 1.00 0.00 C ATOM 284 C CYS A 21 29.234 13.973 17.667 1.00 0.00 C ATOM 285 O CYS A 21 29.607 13.307 16.703 1.00 0.00 O ATOM 286 CB CYS A 21 27.496 15.231 16.532 1.00 0.00 C ATOM 287 SG CYS A 21 26.090 14.287 17.189 1.00 0.00 S ATOM 0 H CYS A 21 29.134 16.928 16.281 1.00 0.00 H new ATOM 0 HA CYS A 21 28.453 15.732 18.476 1.00 0.00 H new ATOM 0 HB2 CYS A 21 27.153 16.233 16.275 1.00 0.00 H new ATOM 0 HB3 CYS A 21 27.830 14.761 15.607 1.00 0.00 H new ATOM 292 N VAL A 22 29.329 13.516 18.928 1.00 0.00 N ATOM 293 CA VAL A 22 29.905 12.238 19.210 1.00 0.00 C ATOM 294 C VAL A 22 28.938 11.110 19.098 1.00 0.00 C ATOM 295 O VAL A 22 28.602 10.659 18.004 1.00 0.00 O ATOM 296 CB VAL A 22 30.797 12.279 20.415 1.00 0.00 C ATOM 297 CG1 VAL A 22 30.156 12.440 21.804 1.00 0.00 C ATOM 298 CG2 VAL A 22 31.763 11.082 20.404 1.00 0.00 C ATOM 0 H VAL A 22 29.009 14.029 19.749 1.00 0.00 H new ATOM 0 HA VAL A 22 30.597 11.990 18.406 1.00 0.00 H new ATOM 0 HB VAL A 22 31.317 13.229 20.290 1.00 0.00 H new ATOM 0 HG11 VAL A 22 30.936 12.451 22.566 1.00 0.00 H new ATOM 0 HG12 VAL A 22 29.599 13.376 21.841 1.00 0.00 H new ATOM 0 HG13 VAL A 22 29.478 11.607 21.991 1.00 0.00 H new ATOM 0 HG21 VAL A 22 32.405 11.124 21.284 1.00 0.00 H new ATOM 0 HG22 VAL A 22 31.192 10.154 20.415 1.00 0.00 H new ATOM 0 HG23 VAL A 22 32.378 11.119 19.505 1.00 0.00 H new ATOM 308 N ASN A 23 28.433 10.603 20.237 1.00 0.00 N ATOM 309 CA ASN A 23 27.400 9.618 20.314 1.00 0.00 C ATOM 310 C ASN A 23 26.108 10.286 20.641 1.00 0.00 C ATOM 311 O ASN A 23 25.027 9.772 20.357 1.00 0.00 O ATOM 312 CB ASN A 23 27.713 8.585 21.409 1.00 0.00 C ATOM 313 CG ASN A 23 29.011 7.859 21.086 1.00 0.00 C ATOM 314 OD1 ASN A 23 29.116 7.174 20.070 1.00 0.00 O ATOM 315 ND2 ASN A 23 30.038 7.999 21.967 1.00 0.00 N ATOM 0 H ASN A 23 28.765 10.898 21.155 1.00 0.00 H new ATOM 0 HA ASN A 23 27.335 9.108 19.353 1.00 0.00 H new ATOM 0 HB2 ASN A 23 27.796 9.082 22.376 1.00 0.00 H new ATOM 0 HB3 ASN A 23 26.896 7.868 21.488 1.00 0.00 H new ATOM 0 HD21 ASN A 23 30.926 7.529 21.794 1.00 0.00 H new ATOM 0 HD22 ASN A 23 29.920 8.574 22.801 1.00 0.00 H new ATOM 322 N GLY A 24 26.173 11.478 21.258 1.00 0.00 N ATOM 323 CA GLY A 24 24.995 12.167 21.688 1.00 0.00 C ATOM 324 C GLY A 24 25.310 13.462 22.355 1.00 0.00 C ATOM 325 O GLY A 24 24.688 13.825 23.351 1.00 0.00 O ATOM 0 H GLY A 24 27.045 11.967 21.460 1.00 0.00 H new ATOM 0 HA2 GLY A 24 24.350 12.351 20.829 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.436 11.533 22.376 1.00 0.00 H new ATOM 329 N ALA A 25 26.290 14.201 21.802 1.00 0.00 N ATOM 330 CA ALA A 25 26.616 15.540 22.183 1.00 0.00 C ATOM 331 C ALA A 25 27.804 15.950 21.383 1.00 0.00 C ATOM 332 O ALA A 25 28.630 15.150 20.948 1.00 0.00 O ATOM 333 CB ALA A 25 26.947 15.744 23.670 1.00 0.00 C ATOM 0 H ALA A 25 26.884 13.846 21.052 1.00 0.00 H new ATOM 0 HA ALA A 25 25.725 16.140 21.997 1.00 0.00 H new ATOM 0 HB1 ALA A 25 27.179 16.794 23.850 1.00 0.00 H new ATOM 0 HB2 ALA A 25 26.090 15.453 24.277 1.00 0.00 H new ATOM 0 HB3 ALA A 25 27.807 15.131 23.939 1.00 0.00 H new ATOM 339 N CYS A 26 27.877 17.264 21.103 1.00 0.00 N ATOM 340 CA CYS A 26 28.926 17.865 20.339 1.00 0.00 C ATOM 341 C CYS A 26 30.257 17.892 21.010 1.00 0.00 C ATOM 342 O CYS A 26 30.492 18.594 21.992 1.00 0.00 O ATOM 343 CB CYS A 26 28.492 19.307 20.023 1.00 0.00 C ATOM 344 SG CYS A 26 29.179 19.841 18.429 1.00 0.00 S ATOM 0 H CYS A 26 27.177 17.934 21.422 1.00 0.00 H new ATOM 0 HA CYS A 26 29.066 17.253 19.448 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.404 19.368 19.996 1.00 0.00 H new ATOM 0 HB3 CYS A 26 28.829 19.977 20.814 1.00 0.00 H new ATOM 349 N ASP A 27 31.194 17.106 20.449 1.00 0.00 N ATOM 350 CA ASP A 27 32.487 16.845 21.000 1.00 0.00 C ATOM 351 C ASP A 27 33.502 17.706 20.330 1.00 0.00 C ATOM 352 O ASP A 27 34.166 17.371 19.350 1.00 0.00 O ATOM 353 CB ASP A 27 32.776 15.335 20.937 1.00 0.00 C ATOM 354 CG ASP A 27 33.862 14.906 21.913 1.00 0.00 C ATOM 355 OD1 ASP A 27 33.683 15.147 23.137 1.00 0.00 O ATOM 356 OD2 ASP A 27 34.882 14.308 21.478 1.00 0.00 O ATOM 0 H ASP A 27 31.040 16.627 19.562 1.00 0.00 H new ATOM 0 HA ASP A 27 32.530 17.111 22.056 1.00 0.00 H new ATOM 0 HB2 ASP A 27 31.860 14.784 21.153 1.00 0.00 H new ATOM 0 HB3 ASP A 27 33.077 15.068 19.924 1.00 0.00 H new ATOM 361 N CYS A 28 33.620 18.914 20.911 1.00 0.00 N ATOM 362 CA CYS A 28 34.634 19.893 20.670 1.00 0.00 C ATOM 363 C CYS A 28 35.961 19.452 21.184 1.00 0.00 C ATOM 364 O CYS A 28 37.012 19.847 20.681 1.00 0.00 O ATOM 365 CB CYS A 28 34.323 21.232 21.360 1.00 0.00 C ATOM 366 SG CYS A 28 32.795 21.988 20.736 1.00 0.00 S ATOM 0 H CYS A 28 32.947 19.231 21.609 1.00 0.00 H new ATOM 0 HA CYS A 28 34.657 20.017 19.587 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.235 21.073 22.435 1.00 0.00 H new ATOM 0 HB3 CYS A 28 35.155 21.919 21.207 1.00 0.00 H new ATOM 371 N SER A 29 35.904 18.615 22.235 1.00 0.00 N ATOM 372 CA SER A 29 36.963 18.006 22.978 1.00 0.00 C ATOM 373 C SER A 29 38.270 17.744 22.244 1.00 0.00 C ATOM 374 O SER A 29 38.308 16.901 21.307 1.00 0.00 O ATOM 375 CB SER A 29 36.458 16.671 23.556 1.00 0.00 C ATOM 376 OG SER A 29 37.314 16.098 24.534 1.00 0.00 O ATOM 377 OXT SER A 29 39.299 18.382 22.593 1.00 0.00 O ATOM 0 H SER A 29 34.998 18.332 22.608 1.00 0.00 H new ATOM 0 HA SER A 29 37.217 18.747 23.736 1.00 0.00 H new ATOM 0 HB2 SER A 29 35.474 16.829 23.998 1.00 0.00 H new ATOM 0 HB3 SER A 29 36.330 15.960 22.740 1.00 0.00 H new ATOM 0 HG SER A 29 36.927 15.256 24.854 1.00 0.00 H new TER 383 SER A 29