USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 Set 1.1: A 9 SER OG : rot 140:sc= 0 USER MOD Set 1.2: A 12 MET CE :methyl -156:sc= 0 (180deg=0) USER MOD Single : A 1 CYS N :NH3+ -129:sc= 1.17 (180deg=0.277) USER MOD Single : A 2 LYS NZ :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 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -86:sc= -1.12! USER MOD Single : A 19 SER OG : rot -82:sc= -0.709 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.791 -0.384 -9.539 1.00 0.00 N ATOM 2 CA CYS A 1 1.050 -0.401 -8.114 1.00 0.00 C ATOM 3 C CYS A 1 1.705 0.907 -7.695 1.00 0.00 C ATOM 4 O CYS A 1 2.001 1.728 -8.563 1.00 0.00 O ATOM 5 CB CYS A 1 1.946 -1.588 -7.773 1.00 0.00 C ATOM 6 SG CYS A 1 3.156 -1.988 -9.059 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.201 -0.643 -9.715 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.971 0.569 -9.913 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.416 -1.066 -10.014 1.00 0.00 H new ATOM 0 HA CYS A 1 0.111 -0.506 -7.571 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.475 -1.376 -6.844 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.321 -2.462 -7.592 1.00 0.00 H new ATOM 13 N LYS A 2 1.917 1.078 -6.399 1.00 0.00 N ATOM 14 CA LYS A 2 2.537 2.292 -5.894 1.00 0.00 C ATOM 15 C LYS A 2 3.803 1.927 -5.117 1.00 0.00 C ATOM 16 O LYS A 2 4.012 0.765 -4.774 1.00 0.00 O ATOM 17 CB LYS A 2 1.531 3.109 -5.082 1.00 0.00 C ATOM 18 CG LYS A 2 1.371 4.516 -5.662 1.00 0.00 C ATOM 19 CD LYS A 2 0.959 4.459 -7.134 1.00 0.00 C ATOM 20 CE LYS A 2 -0.115 5.503 -7.443 1.00 0.00 C ATOM 21 NZ LYS A 2 -0.618 5.336 -8.825 1.00 0.00 N ATOM 0 H LYS A 2 1.670 0.396 -5.682 1.00 0.00 H new ATOM 0 HA LYS A 2 2.843 2.935 -6.719 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.566 2.602 -5.076 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.863 3.175 -4.046 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.621 5.065 -5.092 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.309 5.062 -5.564 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.830 4.630 -7.766 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.583 3.464 -7.372 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.939 5.406 -6.736 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.296 6.505 -7.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.346 6.053 -9.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.168 5.451 -9.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.029 4.387 -8.932 1.00 0.00 H new ATOM 35 N GLY A 3 4.616 2.943 -4.863 1.00 0.00 N ATOM 36 CA GLY A 3 5.856 2.744 -4.132 1.00 0.00 C ATOM 37 C GLY A 3 5.603 2.703 -2.624 1.00 0.00 C ATOM 38 O GLY A 3 4.865 3.531 -2.091 1.00 0.00 O ATOM 0 H GLY A 3 4.440 3.906 -5.150 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.325 1.813 -4.451 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.553 3.549 -4.366 1.00 0.00 H new ATOM 42 N LYS A 4 6.231 1.731 -1.978 1.00 0.00 N ATOM 43 CA LYS A 4 6.084 1.571 -0.540 1.00 0.00 C ATOM 44 C LYS A 4 6.074 2.950 0.123 1.00 0.00 C ATOM 45 O LYS A 4 7.009 3.731 -0.045 1.00 0.00 O ATOM 46 CB LYS A 4 7.160 0.633 0.007 1.00 0.00 C ATOM 47 CG LYS A 4 8.553 1.070 -0.450 1.00 0.00 C ATOM 48 CD LYS A 4 9.610 0.036 -0.054 1.00 0.00 C ATOM 49 CE LYS A 4 10.744 0.689 0.739 1.00 0.00 C ATOM 50 NZ LYS A 4 12.050 0.116 0.342 1.00 0.00 N ATOM 0 H LYS A 4 6.842 1.047 -2.423 1.00 0.00 H new ATOM 0 HA LYS A 4 5.131 1.097 -0.304 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.118 0.621 1.096 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.966 -0.385 -0.330 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.559 1.205 -1.532 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.799 2.035 -0.007 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.149 -0.750 0.544 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.013 -0.439 -0.949 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.744 1.765 0.566 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.583 0.538 1.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.809 0.570 0.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 12.052 -0.907 0.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.208 0.282 -0.672 1.00 0.00 H new ATOM 64 N GLY A 5 5.007 3.207 0.864 1.00 0.00 N ATOM 65 CA GLY A 5 4.863 4.477 1.554 1.00 0.00 C ATOM 66 C GLY A 5 3.909 5.406 0.801 1.00 0.00 C ATOM 67 O GLY A 5 3.816 6.593 1.112 1.00 0.00 O ATOM 0 H GLY A 5 4.233 2.557 1.002 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.488 4.306 2.563 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.838 4.954 1.652 1.00 0.00 H new ATOM 71 N ALA A 6 3.222 4.831 -0.175 1.00 0.00 N ATOM 72 CA ALA A 6 2.278 5.591 -0.976 1.00 0.00 C ATOM 73 C ALA A 6 0.859 5.335 -0.463 1.00 0.00 C ATOM 74 O ALA A 6 0.517 4.209 -0.106 1.00 0.00 O ATOM 75 CB ALA A 6 2.441 5.218 -2.450 1.00 0.00 C ATOM 0 H ALA A 6 3.301 3.846 -0.429 1.00 0.00 H new ATOM 0 HA ALA A 6 2.473 6.660 -0.888 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.732 5.789 -3.050 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.457 5.446 -2.773 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.250 4.153 -2.579 1.00 0.00 H new ATOM 81 N LYS A 7 0.071 6.400 -0.442 1.00 0.00 N ATOM 82 CA LYS A 7 -1.304 6.305 0.020 1.00 0.00 C ATOM 83 C LYS A 7 -2.029 5.214 -0.770 1.00 0.00 C ATOM 84 O LYS A 7 -2.116 5.284 -1.995 1.00 0.00 O ATOM 85 CB LYS A 7 -1.988 7.672 -0.046 1.00 0.00 C ATOM 86 CG LYS A 7 -1.685 8.499 1.205 1.00 0.00 C ATOM 87 CD LYS A 7 -2.169 9.940 1.039 1.00 0.00 C ATOM 88 CE LYS A 7 -3.346 10.234 1.972 1.00 0.00 C ATOM 89 NZ LYS A 7 -3.711 11.667 1.911 1.00 0.00 N ATOM 0 H LYS A 7 0.358 7.333 -0.737 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.334 6.011 1.069 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.650 8.209 -0.932 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.065 7.539 -0.146 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.169 8.046 2.071 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.612 8.492 1.399 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.351 10.629 1.251 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.469 10.110 0.005 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.203 9.622 1.690 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.084 9.963 2.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.511 11.849 2.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.897 12.245 2.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.982 11.915 0.938 1.00 0.00 H new ATOM 103 N CYS A 8 -2.533 4.232 -0.037 1.00 0.00 N ATOM 104 CA CYS A 8 -3.248 3.128 -0.654 1.00 0.00 C ATOM 105 C CYS A 8 -4.645 3.054 -0.035 1.00 0.00 C ATOM 106 O CYS A 8 -5.029 3.926 0.744 1.00 0.00 O ATOM 107 CB CYS A 8 -2.487 1.809 -0.508 1.00 0.00 C ATOM 108 SG CYS A 8 -1.544 1.636 1.051 1.00 0.00 S ATOM 0 H CYS A 8 -2.460 4.178 0.979 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.337 3.303 -1.726 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.198 0.986 -0.580 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.798 1.709 -1.346 1.00 0.00 H new ATOM 113 N SER A 9 -5.366 2.005 -0.402 1.00 0.00 N ATOM 114 CA SER A 9 -6.712 1.807 0.109 1.00 0.00 C ATOM 115 C SER A 9 -6.655 1.219 1.520 1.00 0.00 C ATOM 116 O SER A 9 -6.984 1.896 2.492 1.00 0.00 O ATOM 117 CB SER A 9 -7.521 0.893 -0.814 1.00 0.00 C ATOM 118 OG SER A 9 -8.222 1.630 -1.814 1.00 0.00 O ATOM 0 H SER A 9 -5.044 1.283 -1.047 1.00 0.00 H new ATOM 0 HA SER A 9 -7.210 2.776 0.146 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.852 0.177 -1.293 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.233 0.318 -0.222 1.00 0.00 H new ATOM 0 HG SER A 9 -8.177 1.149 -2.667 1.00 0.00 H new ATOM 124 N ARG A 10 -6.232 -0.036 1.587 1.00 0.00 N ATOM 125 CA ARG A 10 -6.127 -0.722 2.864 1.00 0.00 C ATOM 126 C ARG A 10 -5.511 -2.109 2.671 1.00 0.00 C ATOM 127 O ARG A 10 -4.709 -2.556 3.491 1.00 0.00 O ATOM 128 CB ARG A 10 -7.499 -0.869 3.524 1.00 0.00 C ATOM 129 CG ARG A 10 -8.551 -1.323 2.510 1.00 0.00 C ATOM 130 CD ARG A 10 -9.110 -2.699 2.879 1.00 0.00 C ATOM 131 NE ARG A 10 -9.771 -3.308 1.703 1.00 0.00 N ATOM 132 CZ ARG A 10 -10.527 -4.413 1.754 1.00 0.00 C ATOM 133 NH1 ARG A 10 -10.721 -5.038 2.923 1.00 0.00 N ATOM 134 NH2 ARG A 10 -11.089 -4.894 0.636 1.00 0.00 N ATOM 0 H ARG A 10 -5.958 -0.595 0.779 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.487 -0.123 3.512 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.439 -1.591 4.339 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.799 0.083 3.963 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -9.362 -0.596 2.471 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -8.109 -1.361 1.514 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.306 -3.345 3.230 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.823 -2.604 3.698 1.00 0.00 H new ATOM 0 HE ARG A 10 -9.643 -2.858 0.797 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.293 -4.673 3.774 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.296 -5.879 2.962 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -10.941 -4.419 -0.254 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -11.664 -5.735 0.676 1.00 0.00 H new ATOM 148 N LEU A 11 -5.907 -2.752 1.582 1.00 0.00 N ATOM 149 CA LEU A 11 -5.403 -4.079 1.271 1.00 0.00 C ATOM 150 C LEU A 11 -5.863 -4.479 -0.131 1.00 0.00 C ATOM 151 O LEU A 11 -6.432 -5.554 -0.319 1.00 0.00 O ATOM 152 CB LEU A 11 -5.809 -5.074 2.360 1.00 0.00 C ATOM 153 CG LEU A 11 -4.670 -5.872 2.998 1.00 0.00 C ATOM 154 CD1 LEU A 11 -4.653 -5.684 4.516 1.00 0.00 C ATOM 155 CD2 LEU A 11 -4.746 -7.348 2.604 1.00 0.00 C ATOM 0 H LEU A 11 -6.571 -2.378 0.904 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.313 -4.080 1.261 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.329 -4.528 3.147 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.524 -5.777 1.933 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.726 -5.485 2.615 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.834 -6.262 4.945 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.514 -4.629 4.750 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.598 -6.028 4.936 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.925 -7.892 3.071 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.695 -7.766 2.939 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.672 -7.440 1.520 1.00 0.00 H new ATOM 167 N MET A 12 -5.601 -3.593 -1.081 1.00 0.00 N ATOM 168 CA MET A 12 -5.982 -3.841 -2.462 1.00 0.00 C ATOM 169 C MET A 12 -4.761 -4.203 -3.310 1.00 0.00 C ATOM 170 O MET A 12 -4.801 -4.100 -4.536 1.00 0.00 O ATOM 171 CB MET A 12 -6.653 -2.593 -3.037 1.00 0.00 C ATOM 172 CG MET A 12 -8.094 -2.466 -2.541 1.00 0.00 C ATOM 173 SD MET A 12 -9.158 -1.947 -3.877 1.00 0.00 S ATOM 174 CE MET A 12 -10.373 -1.013 -2.962 1.00 0.00 C ATOM 0 H MET A 12 -5.130 -2.703 -0.922 1.00 0.00 H new ATOM 0 HA MET A 12 -6.677 -4.680 -2.484 1.00 0.00 H new ATOM 0 HB2 MET A 12 -6.087 -1.707 -2.750 1.00 0.00 H new ATOM 0 HB3 MET A 12 -6.642 -2.639 -4.126 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.436 -3.422 -2.144 1.00 0.00 H new ATOM 0 HG3 MET A 12 -8.144 -1.745 -1.725 1.00 0.00 H new ATOM 0 HE1 MET A 12 -11.305 -0.978 -3.526 1.00 0.00 H new ATOM 0 HE2 MET A 12 -10.549 -1.491 -1.998 1.00 0.00 H new ATOM 0 HE3 MET A 12 -10.008 0.001 -2.803 1.00 0.00 H new ATOM 184 N TYR A 13 -3.705 -4.617 -2.625 1.00 0.00 N ATOM 185 CA TYR A 13 -2.476 -4.995 -3.302 1.00 0.00 C ATOM 186 C TYR A 13 -2.165 -4.034 -4.451 1.00 0.00 C ATOM 187 O TYR A 13 -2.065 -4.450 -5.604 1.00 0.00 O ATOM 188 CB TYR A 13 -2.721 -6.392 -3.873 1.00 0.00 C ATOM 189 CG TYR A 13 -2.718 -7.503 -2.821 1.00 0.00 C ATOM 190 CD1 TYR A 13 -1.657 -7.624 -1.948 1.00 0.00 C ATOM 191 CD2 TYR A 13 -3.777 -8.385 -2.747 1.00 0.00 C ATOM 192 CE1 TYR A 13 -1.655 -8.670 -0.958 1.00 0.00 C ATOM 193 CE2 TYR A 13 -3.775 -9.431 -1.756 1.00 0.00 C ATOM 194 CZ TYR A 13 -2.714 -9.522 -0.911 1.00 0.00 C ATOM 195 OH TYR A 13 -2.711 -10.509 0.023 1.00 0.00 O ATOM 0 H TYR A 13 -3.675 -4.699 -1.609 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.634 -4.968 -2.611 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.680 -6.399 -4.391 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.955 -6.609 -4.618 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.828 -6.934 -2.007 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.607 -8.291 -3.432 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.831 -8.775 -0.268 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.598 -10.127 -1.686 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.530 -11.040 -0.060 1.00 0.00 H new ATOM 205 N ASP A 14 -2.021 -2.765 -4.097 1.00 0.00 N ATOM 206 CA ASP A 14 -1.724 -1.741 -5.085 1.00 0.00 C ATOM 207 C ASP A 14 -0.295 -1.237 -4.876 1.00 0.00 C ATOM 208 O ASP A 14 0.069 -0.169 -5.367 1.00 0.00 O ATOM 209 CB ASP A 14 -2.672 -0.549 -4.945 1.00 0.00 C ATOM 210 CG ASP A 14 -2.234 0.510 -3.931 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.588 0.112 -2.938 1.00 0.00 O ATOM 212 OD2 ASP A 14 -2.555 1.694 -4.173 1.00 0.00 O ATOM 0 H ASP A 14 -2.104 -2.423 -3.140 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.844 -2.182 -6.075 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.781 -0.074 -5.920 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.657 -0.919 -4.659 1.00 0.00 H new ATOM 217 N CYS A 15 0.477 -2.028 -4.144 1.00 0.00 N ATOM 218 CA CYS A 15 1.858 -1.674 -3.863 1.00 0.00 C ATOM 219 C CYS A 15 2.759 -2.467 -4.812 1.00 0.00 C ATOM 220 O CYS A 15 2.435 -3.594 -5.183 1.00 0.00 O ATOM 221 CB CYS A 15 2.218 -1.917 -2.397 1.00 0.00 C ATOM 222 SG CYS A 15 0.923 -1.431 -1.198 1.00 0.00 S ATOM 0 H CYS A 15 0.172 -2.912 -3.737 1.00 0.00 H new ATOM 0 HA CYS A 15 2.004 -0.607 -4.031 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.439 -2.976 -2.262 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.131 -1.369 -2.166 1.00 0.00 H new ATOM 227 N CYS A 16 3.872 -1.848 -5.175 1.00 0.00 N ATOM 228 CA CYS A 16 4.823 -2.483 -6.073 1.00 0.00 C ATOM 229 C CYS A 16 5.786 -3.325 -5.235 1.00 0.00 C ATOM 230 O CYS A 16 6.439 -4.229 -5.754 1.00 0.00 O ATOM 231 CB CYS A 16 5.562 -1.456 -6.933 1.00 0.00 C ATOM 232 SG CYS A 16 4.767 -1.086 -8.540 1.00 0.00 S ATOM 0 H CYS A 16 4.137 -0.913 -4.864 1.00 0.00 H new ATOM 0 HA CYS A 16 4.292 -3.129 -6.772 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.655 -0.529 -6.367 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.573 -1.819 -7.119 1.00 0.00 H new ATOM 237 N THR A 17 5.846 -2.997 -3.952 1.00 0.00 N ATOM 238 CA THR A 17 6.720 -3.712 -3.037 1.00 0.00 C ATOM 239 C THR A 17 5.956 -4.844 -2.345 1.00 0.00 C ATOM 240 O THR A 17 6.224 -6.019 -2.590 1.00 0.00 O ATOM 241 CB THR A 17 7.315 -2.696 -2.061 1.00 0.00 C ATOM 242 OG1 THR A 17 6.209 -2.296 -1.257 1.00 0.00 O ATOM 243 CG2 THR A 17 7.757 -1.405 -2.756 1.00 0.00 C ATOM 0 H THR A 17 5.304 -2.246 -3.525 1.00 0.00 H new ATOM 0 HA THR A 17 7.541 -4.193 -3.569 1.00 0.00 H new ATOM 0 HB THR A 17 8.167 -3.142 -1.548 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.732 -1.563 -1.699 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.172 -0.718 -2.018 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.516 -1.636 -3.504 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.899 -0.941 -3.241 1.00 0.00 H new ATOM 251 N GLY A 18 5.019 -4.448 -1.496 1.00 0.00 N ATOM 252 CA GLY A 18 4.215 -5.414 -0.767 1.00 0.00 C ATOM 253 C GLY A 18 2.732 -5.036 -0.808 1.00 0.00 C ATOM 254 O GLY A 18 2.101 -5.098 -1.862 1.00 0.00 O ATOM 0 H GLY A 18 4.799 -3.472 -1.297 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.353 -6.406 -1.197 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.552 -5.466 0.268 1.00 0.00 H new ATOM 258 N SER A 19 2.220 -4.654 0.353 1.00 0.00 N ATOM 259 CA SER A 19 0.824 -4.266 0.463 1.00 0.00 C ATOM 260 C SER A 19 0.697 -3.009 1.326 1.00 0.00 C ATOM 261 O SER A 19 1.691 -2.509 1.852 1.00 0.00 O ATOM 262 CB SER A 19 -0.018 -5.401 1.049 1.00 0.00 C ATOM 263 OG SER A 19 -0.289 -6.417 0.087 1.00 0.00 O ATOM 0 H SER A 19 2.747 -4.605 1.225 1.00 0.00 H new ATOM 0 HA SER A 19 0.448 -4.051 -0.537 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.505 -5.838 1.900 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.958 -4.998 1.425 1.00 0.00 H new ATOM 0 HG SER A 19 -1.052 -6.148 -0.466 1.00 0.00 H new ATOM 269 N CYS A 20 -0.534 -2.534 1.446 1.00 0.00 N ATOM 270 CA CYS A 20 -0.804 -1.345 2.236 1.00 0.00 C ATOM 271 C CYS A 20 -0.259 -1.572 3.647 1.00 0.00 C ATOM 272 O CYS A 20 -0.294 -2.691 4.157 1.00 0.00 O ATOM 273 CB CYS A 20 -2.295 -1.001 2.249 1.00 0.00 C ATOM 274 SG CYS A 20 -2.670 0.780 2.437 1.00 0.00 S ATOM 0 H CYS A 20 -1.356 -2.951 1.009 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.304 -0.486 1.788 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.744 -1.356 1.321 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.772 -1.546 3.063 1.00 0.00 H new ATOM 279 N ARG A 21 0.233 -0.494 4.238 1.00 0.00 N ATOM 280 CA ARG A 21 0.786 -0.561 5.579 1.00 0.00 C ATOM 281 C ARG A 21 0.451 0.714 6.356 1.00 0.00 C ATOM 282 O ARG A 21 1.240 1.657 6.378 1.00 0.00 O ATOM 283 CB ARG A 21 2.304 -0.743 5.542 1.00 0.00 C ATOM 284 CG ARG A 21 2.681 -2.082 4.903 1.00 0.00 C ATOM 285 CD ARG A 21 4.111 -2.480 5.268 1.00 0.00 C ATOM 286 NE ARG A 21 4.125 -3.186 6.569 1.00 0.00 N ATOM 287 CZ ARG A 21 5.240 -3.564 7.207 1.00 0.00 C ATOM 288 NH1 ARG A 21 6.440 -3.305 6.670 1.00 0.00 N ATOM 289 NH2 ARG A 21 5.157 -4.201 8.383 1.00 0.00 N ATOM 0 H ARG A 21 0.260 0.432 3.812 1.00 0.00 H new ATOM 0 HA ARG A 21 0.341 -1.422 6.077 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.758 0.073 4.980 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.704 -0.694 6.555 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.988 -2.855 5.235 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.585 -2.012 3.820 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.527 -3.122 4.492 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.742 -1.593 5.320 1.00 0.00 H new ATOM 0 HE ARG A 21 3.229 -3.398 7.007 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.504 -2.820 5.775 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.289 -3.593 7.156 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.244 -4.398 8.793 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.007 -4.489 8.868 1.00 0.00 H new ATOM 303 N SER A 22 -0.721 0.701 6.976 1.00 0.00 N ATOM 304 CA SER A 22 -1.170 1.845 7.751 1.00 0.00 C ATOM 305 C SER A 22 -1.596 2.977 6.816 1.00 0.00 C ATOM 306 O SER A 22 -1.519 4.150 7.179 1.00 0.00 O ATOM 307 CB SER A 22 -0.074 2.327 8.705 1.00 0.00 C ATOM 308 OG SER A 22 -0.511 2.336 10.061 1.00 0.00 O ATOM 0 H SER A 22 -1.372 -0.084 6.957 1.00 0.00 H new ATOM 0 HA SER A 22 -2.027 1.537 8.350 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.799 1.681 8.610 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.240 3.331 8.419 1.00 0.00 H new ATOM 0 HG SER A 22 0.218 2.648 10.637 1.00 0.00 H new ATOM 314 N GLY A 23 -2.035 2.587 5.628 1.00 0.00 N ATOM 315 CA GLY A 23 -2.473 3.554 4.637 1.00 0.00 C ATOM 316 C GLY A 23 -1.362 3.846 3.626 1.00 0.00 C ATOM 317 O GLY A 23 -1.604 4.475 2.597 1.00 0.00 O ATOM 0 H GLY A 23 -2.097 1.614 5.330 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.352 3.174 4.117 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.771 4.478 5.132 1.00 0.00 H new ATOM 321 N LYS A 24 -0.169 3.374 3.955 1.00 0.00 N ATOM 322 CA LYS A 24 0.980 3.576 3.089 1.00 0.00 C ATOM 323 C LYS A 24 1.502 2.218 2.616 1.00 0.00 C ATOM 324 O LYS A 24 1.744 1.325 3.427 1.00 0.00 O ATOM 325 CB LYS A 24 2.037 4.430 3.790 1.00 0.00 C ATOM 326 CG LYS A 24 1.394 5.361 4.820 1.00 0.00 C ATOM 327 CD LYS A 24 2.448 6.231 5.507 1.00 0.00 C ATOM 328 CE LYS A 24 2.580 5.869 6.987 1.00 0.00 C ATOM 329 NZ LYS A 24 3.551 6.763 7.656 1.00 0.00 N ATOM 0 H LYS A 24 0.027 2.852 4.809 1.00 0.00 H new ATOM 0 HA LYS A 24 0.691 4.135 2.199 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.764 3.784 4.282 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.582 5.019 3.052 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.656 5.996 4.330 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.862 4.771 5.566 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.410 6.103 5.011 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.177 7.282 5.409 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.608 5.948 7.475 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.903 4.833 7.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.628 6.503 8.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.481 6.667 7.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.227 7.748 7.578 1.00 0.00 H new ATOM 343 N CYS A 25 1.660 2.102 1.305 1.00 0.00 N ATOM 344 CA CYS A 25 2.149 0.868 0.716 1.00 0.00 C ATOM 345 C CYS A 25 3.383 0.417 1.500 1.00 0.00 C ATOM 346 O CYS A 25 4.137 1.217 2.049 1.00 0.00 O ATOM 347 CB CYS A 25 2.449 1.034 -0.776 1.00 0.00 C ATOM 348 SG CYS A 25 1.042 0.668 -1.887 1.00 0.00 S ATOM 0 H CYS A 25 1.458 2.843 0.634 1.00 0.00 H new ATOM 0 HA CYS A 25 1.378 0.100 0.781 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.778 2.058 -0.954 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.281 0.381 -1.040 1.00 0.00 H new ATOM 353 N GLY A 26 3.573 -0.904 1.539 1.00 0.00 N ATOM 354 CA GLY A 26 4.698 -1.489 2.243 1.00 0.00 C ATOM 355 C GLY A 26 4.678 -3.005 2.101 1.00 0.00 C ATOM 356 O GLY A 26 3.705 -3.653 2.481 1.00 0.00 O ATOM 357 OXT GLY A 26 5.618 -3.606 1.611 1.00 0.00 O ATOM 0 H GLY A 26 2.958 -1.582 1.089 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.632 -1.092 1.845 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.659 -1.215 3.297 1.00 0.00 H new TER 361 GLY A 26