USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 177 hydrogens (1 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 CYS N :NH3+ -157:sc= 0.0796 (180deg=0.0128) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -149:sc= -0.0278 (180deg=-0.624) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -138:sc= -0.265 (180deg=-1.24) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -62:sc= 0.949 USER MOD Single : A 24 LYS NZ :NH3+ 141:sc= -0.064 (180deg=-1.31) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.291 2.823 -4.385 1.00 0.00 N ATOM 2 CA CYS A 1 10.282 2.392 -3.376 1.00 0.00 C ATOM 3 C CYS A 1 9.145 3.407 -3.315 1.00 0.00 C ATOM 4 O CYS A 1 9.304 4.558 -3.669 1.00 0.00 O ATOM 5 CB CYS A 1 10.936 2.297 -2.002 1.00 0.00 C ATOM 6 SG CYS A 1 11.355 3.952 -1.407 1.00 0.00 S ATOM 0 H1 CYS A 1 11.833 1.996 -4.709 1.00 0.00 H new ATOM 0 H2 CYS A 1 10.807 3.260 -5.195 1.00 0.00 H new ATOM 0 H3 CYS A 1 11.938 3.514 -3.955 1.00 0.00 H new ATOM 0 HA CYS A 1 9.888 1.417 -3.665 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.260 1.809 -1.300 1.00 0.00 H new ATOM 0 HB3 CYS A 1 11.835 1.683 -2.059 1.00 0.00 H new ATOM 13 N LYS A 2 7.996 2.989 -2.867 1.00 0.00 N ATOM 14 CA LYS A 2 6.853 3.926 -2.781 1.00 0.00 C ATOM 15 C LYS A 2 6.732 4.465 -1.356 1.00 0.00 C ATOM 16 O LYS A 2 7.335 3.958 -0.433 1.00 0.00 O ATOM 17 CB LYS A 2 5.570 3.187 -3.152 1.00 0.00 C ATOM 18 CG LYS A 2 5.470 3.076 -4.671 1.00 0.00 C ATOM 19 CD LYS A 2 6.684 2.324 -5.218 1.00 0.00 C ATOM 20 CE LYS A 2 6.448 1.984 -6.691 1.00 0.00 C ATOM 21 NZ LYS A 2 7.422 0.942 -7.121 1.00 0.00 N ATOM 0 H LYS A 2 7.802 2.037 -2.557 1.00 0.00 H new ATOM 0 HA LYS A 2 7.014 4.757 -3.467 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.566 2.194 -2.703 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.704 3.718 -2.757 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.553 2.555 -4.947 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.417 4.070 -5.114 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.581 2.934 -5.113 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.850 1.412 -4.645 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.429 1.626 -6.834 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.561 2.878 -7.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.263 0.710 -8.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.391 1.300 -6.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.294 0.087 -6.543 1.00 0.00 H new ATOM 35 N GLY A 3 5.942 5.484 -1.170 1.00 0.00 N ATOM 36 CA GLY A 3 5.760 6.052 0.194 1.00 0.00 C ATOM 37 C GLY A 3 4.269 6.068 0.512 1.00 0.00 C ATOM 38 O GLY A 3 3.446 5.819 -0.346 1.00 0.00 O ATOM 0 H GLY A 3 5.412 5.950 -1.907 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.298 5.454 0.929 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.169 7.061 0.243 1.00 0.00 H new ATOM 42 N LYS A 4 3.898 6.355 1.727 1.00 0.00 N ATOM 43 CA LYS A 4 2.463 6.380 2.054 1.00 0.00 C ATOM 44 C LYS A 4 1.734 7.222 1.013 1.00 0.00 C ATOM 45 O LYS A 4 2.269 8.171 0.476 1.00 0.00 O ATOM 46 CB LYS A 4 2.278 6.972 3.443 1.00 0.00 C ATOM 47 CG LYS A 4 2.311 8.495 3.363 1.00 0.00 C ATOM 48 CD LYS A 4 2.904 9.069 4.650 1.00 0.00 C ATOM 49 CE LYS A 4 1.993 10.179 5.174 1.00 0.00 C ATOM 50 NZ LYS A 4 1.823 11.217 4.118 1.00 0.00 N ATOM 0 H LYS A 4 4.529 6.571 2.499 1.00 0.00 H new ATOM 0 HA LYS A 4 2.053 5.370 2.045 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.330 6.641 3.866 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.065 6.616 4.108 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.906 8.810 2.506 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.303 8.882 3.212 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.007 8.283 5.399 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.903 9.462 4.460 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.024 9.767 5.455 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.422 10.624 6.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.689 12.147 4.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.670 11.241 3.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.991 10.989 3.538 1.00 0.00 H new ATOM 64 N GLY A 5 0.525 6.870 0.719 1.00 0.00 N ATOM 65 CA GLY A 5 -0.247 7.629 -0.300 1.00 0.00 C ATOM 66 C GLY A 5 -0.050 6.946 -1.648 1.00 0.00 C ATOM 67 O GLY A 5 -0.927 6.938 -2.490 1.00 0.00 O ATOM 0 H GLY A 5 0.030 6.084 1.141 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.304 7.653 -0.036 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.094 8.663 -0.344 1.00 0.00 H new ATOM 71 N ALA A 6 1.097 6.357 -1.850 1.00 0.00 N ATOM 72 CA ALA A 6 1.355 5.654 -3.129 1.00 0.00 C ATOM 73 C ALA A 6 0.529 4.373 -3.151 1.00 0.00 C ATOM 74 O ALA A 6 1.045 3.292 -2.948 1.00 0.00 O ATOM 75 CB ALA A 6 2.841 5.310 -3.241 1.00 0.00 C ATOM 0 H ALA A 6 1.866 6.335 -1.180 1.00 0.00 H new ATOM 0 HA ALA A 6 1.078 6.293 -3.968 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.025 4.793 -4.183 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.430 6.227 -3.209 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.129 4.665 -2.411 1.00 0.00 H new ATOM 81 N LYS A 7 -0.751 4.505 -3.375 1.00 0.00 N ATOM 82 CA LYS A 7 -1.659 3.323 -3.407 1.00 0.00 C ATOM 83 C LYS A 7 -0.917 2.087 -3.932 1.00 0.00 C ATOM 84 O LYS A 7 0.017 2.193 -4.703 1.00 0.00 O ATOM 85 CB LYS A 7 -2.836 3.633 -4.326 1.00 0.00 C ATOM 86 CG LYS A 7 -2.344 3.644 -5.769 1.00 0.00 C ATOM 87 CD LYS A 7 -2.836 4.906 -6.475 1.00 0.00 C ATOM 88 CE LYS A 7 -3.772 4.512 -7.619 1.00 0.00 C ATOM 89 NZ LYS A 7 -3.371 5.231 -8.862 1.00 0.00 N ATOM 0 H LYS A 7 -1.213 5.399 -3.540 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.010 3.115 -2.396 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.620 2.886 -4.200 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.272 4.598 -4.069 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.255 3.605 -5.792 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.706 2.759 -6.293 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.358 5.552 -5.769 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.990 5.474 -6.861 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.732 3.435 -7.781 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.802 4.758 -7.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.008 4.963 -9.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.431 6.257 -8.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.394 4.975 -9.111 1.00 0.00 H new ATOM 103 N CYS A 8 -1.331 0.918 -3.533 1.00 0.00 N ATOM 104 CA CYS A 8 -0.650 -0.316 -4.017 1.00 0.00 C ATOM 105 C CYS A 8 -1.735 -1.341 -4.384 1.00 0.00 C ATOM 106 O CYS A 8 -2.915 -1.058 -4.297 1.00 0.00 O ATOM 107 CB CYS A 8 0.314 -0.826 -2.903 1.00 0.00 C ATOM 108 SG CYS A 8 -0.042 -2.535 -2.382 1.00 0.00 S ATOM 0 H CYS A 8 -2.110 0.763 -2.894 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.046 -0.132 -4.905 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.341 -0.768 -3.264 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.243 -0.166 -2.038 1.00 0.00 H new ATOM 113 N SER A 9 -1.360 -2.522 -4.790 1.00 0.00 N ATOM 114 CA SER A 9 -2.383 -3.541 -5.151 1.00 0.00 C ATOM 115 C SER A 9 -2.713 -4.372 -3.920 1.00 0.00 C ATOM 116 O SER A 9 -3.827 -4.379 -3.434 1.00 0.00 O ATOM 117 CB SER A 9 -1.820 -4.458 -6.231 1.00 0.00 C ATOM 118 OG SER A 9 -2.168 -3.947 -7.510 1.00 0.00 O ATOM 0 H SER A 9 -0.391 -2.825 -4.887 1.00 0.00 H new ATOM 0 HA SER A 9 -3.282 -3.045 -5.518 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.736 -4.527 -6.137 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.215 -5.467 -6.110 1.00 0.00 H new ATOM 0 HG SER A 9 -1.806 -4.534 -8.206 1.00 0.00 H new ATOM 124 N ARG A 10 -1.745 -5.061 -3.414 1.00 0.00 N ATOM 125 CA ARG A 10 -1.965 -5.899 -2.204 1.00 0.00 C ATOM 126 C ARG A 10 -0.789 -6.854 -2.030 1.00 0.00 C ATOM 127 O ARG A 10 -0.684 -7.856 -2.710 1.00 0.00 O ATOM 128 CB ARG A 10 -3.257 -6.708 -2.355 1.00 0.00 C ATOM 129 CG ARG A 10 -4.210 -6.367 -1.208 1.00 0.00 C ATOM 130 CD ARG A 10 -5.644 -6.286 -1.738 1.00 0.00 C ATOM 131 NE ARG A 10 -5.973 -4.870 -2.068 1.00 0.00 N ATOM 132 CZ ARG A 10 -7.016 -4.593 -2.807 1.00 0.00 C ATOM 133 NH1 ARG A 10 -7.777 -5.555 -3.257 1.00 0.00 N ATOM 134 NH2 ARG A 10 -7.299 -3.353 -3.092 1.00 0.00 N ATOM 0 H ARG A 10 -0.796 -5.084 -3.787 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.048 -5.252 -1.331 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.728 -6.485 -3.312 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.033 -7.775 -2.351 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.142 -7.125 -0.428 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.925 -5.417 -0.755 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.751 -6.911 -2.624 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -6.341 -6.668 -0.992 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.383 -4.115 -1.717 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.558 -6.526 -3.032 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.590 -5.335 -3.833 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.708 -2.601 -2.739 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.112 -3.135 -3.668 1.00 0.00 H new ATOM 148 N LEU A 11 0.097 -6.547 -1.125 1.00 0.00 N ATOM 149 CA LEU A 11 1.275 -7.432 -0.895 1.00 0.00 C ATOM 150 C LEU A 11 2.314 -7.192 -1.991 1.00 0.00 C ATOM 151 O LEU A 11 3.223 -7.978 -2.178 1.00 0.00 O ATOM 152 CB LEU A 11 0.827 -8.895 -0.926 1.00 0.00 C ATOM 153 CG LEU A 11 1.288 -9.601 0.348 1.00 0.00 C ATOM 154 CD1 LEU A 11 0.064 -10.065 1.140 1.00 0.00 C ATOM 155 CD2 LEU A 11 2.144 -10.815 -0.027 1.00 0.00 C ATOM 0 H LEU A 11 0.057 -5.718 -0.532 1.00 0.00 H new ATOM 0 HA LEU A 11 1.715 -7.208 0.077 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.258 -8.951 -1.012 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.243 -9.394 -1.801 1.00 0.00 H new ATOM 0 HG LEU A 11 1.877 -8.914 0.956 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.389 -10.569 2.050 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.548 -9.202 1.402 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.522 -10.755 0.533 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.475 -11.321 0.880 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.554 -11.503 -0.632 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.013 -10.485 -0.596 1.00 0.00 H new ATOM 167 N MET A 12 2.192 -6.113 -2.714 1.00 0.00 N ATOM 168 CA MET A 12 3.175 -5.826 -3.794 1.00 0.00 C ATOM 169 C MET A 12 4.527 -5.472 -3.169 1.00 0.00 C ATOM 170 O MET A 12 5.555 -5.531 -3.814 1.00 0.00 O ATOM 171 CB MET A 12 2.679 -4.647 -4.636 1.00 0.00 C ATOM 172 CG MET A 12 2.217 -5.156 -6.000 1.00 0.00 C ATOM 173 SD MET A 12 3.661 -5.583 -7.006 1.00 0.00 S ATOM 174 CE MET A 12 4.251 -3.896 -7.293 1.00 0.00 C ATOM 0 H MET A 12 1.454 -5.418 -2.603 1.00 0.00 H new ATOM 0 HA MET A 12 3.285 -6.705 -4.429 1.00 0.00 H new ATOM 0 HB2 MET A 12 1.858 -4.142 -4.127 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.476 -3.914 -4.760 1.00 0.00 H new ATOM 0 HG2 MET A 12 1.576 -6.029 -5.876 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.623 -4.393 -6.503 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.566 -3.793 -8.331 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.447 -3.189 -7.086 1.00 0.00 H new ATOM 0 HE3 MET A 12 5.095 -3.689 -6.635 1.00 0.00 H new ATOM 184 N TYR A 13 4.532 -5.104 -1.916 1.00 0.00 N ATOM 185 CA TYR A 13 5.813 -4.744 -1.249 1.00 0.00 C ATOM 186 C TYR A 13 6.443 -3.556 -1.979 1.00 0.00 C ATOM 187 O TYR A 13 7.481 -3.674 -2.599 1.00 0.00 O ATOM 188 CB TYR A 13 6.766 -5.939 -1.293 1.00 0.00 C ATOM 189 CG TYR A 13 6.377 -6.931 -0.227 1.00 0.00 C ATOM 190 CD1 TYR A 13 6.709 -6.685 1.110 1.00 0.00 C ATOM 191 CD2 TYR A 13 5.685 -8.097 -0.573 1.00 0.00 C ATOM 192 CE1 TYR A 13 6.351 -7.606 2.100 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.326 -9.018 0.417 1.00 0.00 C ATOM 194 CZ TYR A 13 5.659 -8.773 1.755 1.00 0.00 C ATOM 195 OH TYR A 13 5.305 -9.681 2.731 1.00 0.00 O ATOM 0 H TYR A 13 3.702 -5.038 -1.326 1.00 0.00 H new ATOM 0 HA TYR A 13 5.623 -4.475 -0.210 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.729 -6.411 -2.275 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.792 -5.606 -1.138 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.242 -5.784 1.377 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.428 -8.286 -1.605 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.609 -7.417 3.132 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.792 -9.918 0.149 1.00 0.00 H new ATOM 0 HH TYR A 13 4.830 -10.433 2.321 1.00 0.00 H new ATOM 205 N ASP A 14 5.818 -2.413 -1.913 1.00 0.00 N ATOM 206 CA ASP A 14 6.375 -1.217 -2.609 1.00 0.00 C ATOM 207 C ASP A 14 6.585 -0.083 -1.602 1.00 0.00 C ATOM 208 O ASP A 14 7.371 0.816 -1.825 1.00 0.00 O ATOM 209 CB ASP A 14 5.403 -0.751 -3.700 1.00 0.00 C ATOM 210 CG ASP A 14 3.982 -1.219 -3.371 1.00 0.00 C ATOM 211 OD1 ASP A 14 3.656 -1.277 -2.198 1.00 0.00 O ATOM 212 OD2 ASP A 14 3.246 -1.511 -4.300 1.00 0.00 O ATOM 0 H ASP A 14 4.946 -2.255 -1.408 1.00 0.00 H new ATOM 0 HA ASP A 14 7.330 -1.483 -3.062 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.427 0.336 -3.780 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.711 -1.149 -4.667 1.00 0.00 H new ATOM 217 N CYS A 15 5.889 -0.112 -0.498 1.00 0.00 N ATOM 218 CA CYS A 15 6.055 0.973 0.510 1.00 0.00 C ATOM 219 C CYS A 15 7.459 0.958 1.071 1.00 0.00 C ATOM 220 O CYS A 15 7.913 0.002 1.668 1.00 0.00 O ATOM 221 CB CYS A 15 5.057 0.799 1.648 1.00 0.00 C ATOM 222 SG CYS A 15 3.452 0.300 0.977 1.00 0.00 S ATOM 0 H CYS A 15 5.215 -0.837 -0.251 1.00 0.00 H new ATOM 0 HA CYS A 15 5.873 1.927 0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.418 0.048 2.350 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.956 1.732 2.203 1.00 0.00 H new ATOM 227 N CYS A 16 8.132 2.039 0.883 1.00 0.00 N ATOM 228 CA CYS A 16 9.510 2.177 1.388 1.00 0.00 C ATOM 229 C CYS A 16 9.545 1.819 2.877 1.00 0.00 C ATOM 230 O CYS A 16 10.474 1.201 3.356 1.00 0.00 O ATOM 231 CB CYS A 16 9.931 3.626 1.197 1.00 0.00 C ATOM 232 SG CYS A 16 11.624 3.674 0.573 1.00 0.00 S ATOM 0 H CYS A 16 7.777 2.857 0.387 1.00 0.00 H new ATOM 0 HA CYS A 16 10.186 1.511 0.852 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.259 4.124 0.498 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.864 4.165 2.142 1.00 0.00 H new ATOM 237 N THR A 17 8.533 2.202 3.609 1.00 0.00 N ATOM 238 CA THR A 17 8.499 1.883 5.066 1.00 0.00 C ATOM 239 C THR A 17 7.079 1.476 5.464 1.00 0.00 C ATOM 240 O THR A 17 6.207 2.307 5.622 1.00 0.00 O ATOM 241 CB THR A 17 8.918 3.114 5.876 1.00 0.00 C ATOM 242 OG1 THR A 17 8.615 4.292 5.140 1.00 0.00 O ATOM 243 CG2 THR A 17 10.421 3.056 6.158 1.00 0.00 C ATOM 0 H THR A 17 7.728 2.722 3.261 1.00 0.00 H new ATOM 0 HA THR A 17 9.188 1.064 5.271 1.00 0.00 H new ATOM 0 HB THR A 17 8.375 3.128 6.821 1.00 0.00 H new ATOM 0 HG1 THR A 17 8.881 5.080 5.659 1.00 0.00 H new ATOM 0 HG21 THR A 17 10.717 3.933 6.734 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.650 2.154 6.726 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.968 3.040 5.215 1.00 0.00 H new ATOM 251 N GLY A 18 6.840 0.204 5.631 1.00 0.00 N ATOM 252 CA GLY A 18 5.474 -0.252 6.022 1.00 0.00 C ATOM 253 C GLY A 18 4.897 -1.152 4.929 1.00 0.00 C ATOM 254 O GLY A 18 5.599 -1.602 4.043 1.00 0.00 O ATOM 0 H GLY A 18 7.529 -0.539 5.514 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.518 -0.794 6.967 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.824 0.609 6.178 1.00 0.00 H new ATOM 258 N SER A 19 3.620 -1.421 4.981 1.00 0.00 N ATOM 259 CA SER A 19 2.997 -2.293 3.946 1.00 0.00 C ATOM 260 C SER A 19 1.764 -1.595 3.367 1.00 0.00 C ATOM 261 O SER A 19 1.351 -0.554 3.838 1.00 0.00 O ATOM 262 CB SER A 19 2.580 -3.619 4.583 1.00 0.00 C ATOM 263 OG SER A 19 1.967 -3.363 5.840 1.00 0.00 O ATOM 0 H SER A 19 2.981 -1.074 5.697 1.00 0.00 H new ATOM 0 HA SER A 19 3.715 -2.482 3.148 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.887 -4.148 3.929 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.450 -4.263 4.714 1.00 0.00 H new ATOM 0 HG SER A 19 1.697 -4.211 6.251 1.00 0.00 H new ATOM 269 N CYS A 20 1.174 -2.159 2.350 1.00 0.00 N ATOM 270 CA CYS A 20 -0.031 -1.527 1.743 1.00 0.00 C ATOM 271 C CYS A 20 -1.142 -1.432 2.793 1.00 0.00 C ATOM 272 O CYS A 20 -1.806 -2.407 3.088 1.00 0.00 O ATOM 273 CB CYS A 20 -0.532 -2.387 0.582 1.00 0.00 C ATOM 274 SG CYS A 20 0.822 -2.718 -0.568 1.00 0.00 S ATOM 0 H CYS A 20 1.474 -3.030 1.913 1.00 0.00 H new ATOM 0 HA CYS A 20 0.232 -0.532 1.384 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.936 -3.326 0.961 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.344 -1.877 0.064 1.00 0.00 H new ATOM 279 N ARG A 21 -1.361 -0.275 3.348 1.00 0.00 N ATOM 280 CA ARG A 21 -2.441 -0.139 4.364 1.00 0.00 C ATOM 281 C ARG A 21 -3.679 0.466 3.701 1.00 0.00 C ATOM 282 O ARG A 21 -3.581 1.360 2.884 1.00 0.00 O ATOM 283 CB ARG A 21 -1.975 0.773 5.500 1.00 0.00 C ATOM 284 CG ARG A 21 -3.163 1.088 6.408 1.00 0.00 C ATOM 285 CD ARG A 21 -2.674 1.824 7.656 1.00 0.00 C ATOM 286 NE ARG A 21 -2.252 3.204 7.284 1.00 0.00 N ATOM 287 CZ ARG A 21 -2.095 4.112 8.209 1.00 0.00 C ATOM 288 NH1 ARG A 21 -2.314 3.819 9.462 1.00 0.00 N ATOM 289 NH2 ARG A 21 -1.721 5.320 7.881 1.00 0.00 N ATOM 0 H ARG A 21 -0.842 0.579 3.144 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.681 -1.121 4.771 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.184 0.288 6.071 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.557 1.694 5.095 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.890 1.700 5.874 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.671 0.166 6.693 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.467 1.863 8.403 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.840 1.286 8.106 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.086 3.439 6.306 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.609 2.878 9.722 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.190 4.531 10.181 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.552 5.553 6.903 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.598 6.030 8.603 1.00 0.00 H new ATOM 303 N SER A 22 -4.845 -0.012 4.040 1.00 0.00 N ATOM 304 CA SER A 22 -6.083 0.540 3.422 1.00 0.00 C ATOM 305 C SER A 22 -6.011 0.369 1.901 1.00 0.00 C ATOM 306 O SER A 22 -6.716 1.019 1.159 1.00 0.00 O ATOM 307 CB SER A 22 -6.204 2.027 3.763 1.00 0.00 C ATOM 308 OG SER A 22 -5.745 2.802 2.661 1.00 0.00 O ATOM 0 H SER A 22 -4.994 -0.760 4.717 1.00 0.00 H new ATOM 0 HA SER A 22 -6.952 0.007 3.808 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.240 2.276 3.991 1.00 0.00 H new ATOM 0 HB3 SER A 22 -5.618 2.257 4.653 1.00 0.00 H new ATOM 0 HG SER A 22 -4.798 2.609 2.497 1.00 0.00 H new ATOM 314 N GLY A 23 -5.161 -0.506 1.435 1.00 0.00 N ATOM 315 CA GLY A 23 -5.040 -0.720 -0.034 1.00 0.00 C ATOM 316 C GLY A 23 -3.961 0.201 -0.599 1.00 0.00 C ATOM 317 O GLY A 23 -3.539 0.057 -1.729 1.00 0.00 O ATOM 0 H GLY A 23 -4.545 -1.082 2.009 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.789 -1.760 -0.241 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.995 -0.520 -0.521 1.00 0.00 H new ATOM 321 N LYS A 24 -3.509 1.151 0.173 1.00 0.00 N ATOM 322 CA LYS A 24 -2.459 2.073 -0.336 1.00 0.00 C ATOM 323 C LYS A 24 -1.218 1.966 0.540 1.00 0.00 C ATOM 324 O LYS A 24 -1.237 1.355 1.587 1.00 0.00 O ATOM 325 CB LYS A 24 -2.975 3.514 -0.315 1.00 0.00 C ATOM 326 CG LYS A 24 -4.340 3.575 -0.998 1.00 0.00 C ATOM 327 CD LYS A 24 -5.154 4.732 -0.412 1.00 0.00 C ATOM 328 CE LYS A 24 -4.411 6.049 -0.640 1.00 0.00 C ATOM 329 NZ LYS A 24 -4.267 6.290 -2.104 1.00 0.00 N ATOM 0 H LYS A 24 -3.820 1.327 1.128 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.208 1.797 -1.360 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.054 3.868 0.713 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.271 4.171 -0.825 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.215 3.712 -2.072 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.872 2.634 -0.856 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.137 4.772 -0.880 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.315 4.573 0.654 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.956 6.872 -0.177 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.429 6.012 -0.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.404 7.301 -2.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.316 6.002 -2.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.980 5.735 -2.619 1.00 0.00 H new ATOM 343 N CYS A 25 -0.135 2.555 0.123 1.00 0.00 N ATOM 344 CA CYS A 25 1.101 2.478 0.942 1.00 0.00 C ATOM 345 C CYS A 25 0.943 3.349 2.184 1.00 0.00 C ATOM 346 O CYS A 25 0.114 4.237 2.223 1.00 0.00 O ATOM 347 CB CYS A 25 2.297 2.964 0.125 1.00 0.00 C ATOM 348 SG CYS A 25 3.160 1.542 -0.590 1.00 0.00 S ATOM 0 H CYS A 25 -0.053 3.084 -0.745 1.00 0.00 H new ATOM 0 HA CYS A 25 1.269 1.443 1.241 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.962 3.635 -0.666 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.976 3.534 0.759 1.00 0.00 H new HETATM 353 N NH2 A 26 1.711 3.125 3.207 1.00 0.00 N TER 355 NH2 A 26