USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 168 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 2 LYS NZ :NH3+ -175:sc=-0.00466 (180deg=-0.0382) USER MOD Set 1.2: A 14 ASN : amide:sc= -4.1! C(o=-4.1!,f=-4.1!) USER MOD Single : A 1 CYS N :NH3+ -165:sc= 1.04 (180deg=0.616) USER MOD Single : A 4 THR OG1 : rot -102:sc= 0.155 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0118 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 144:sc= -0.997! USER MOD Single : A 19 SER OG : rot 180:sc=0.000384 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0942 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.699 6.567 -5.888 1.00 0.00 N ATOM 2 CA CYS A 1 -4.055 5.595 -4.956 1.00 0.00 C ATOM 3 C CYS A 1 -3.868 6.226 -3.576 1.00 0.00 C ATOM 4 O CYS A 1 -4.273 7.345 -3.332 1.00 0.00 O ATOM 5 CB CYS A 1 -2.696 5.280 -5.577 1.00 0.00 C ATOM 6 SG CYS A 1 -1.883 6.821 -6.063 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.050 6.063 -6.727 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.494 7.034 -5.407 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.002 7.282 -6.180 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.662 4.699 -4.822 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.075 4.738 -4.864 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.822 4.633 -6.445 1.00 0.00 H new ATOM 13 N LYS A 2 -3.249 5.517 -2.672 1.00 0.00 N ATOM 14 CA LYS A 2 -3.029 6.080 -1.310 1.00 0.00 C ATOM 15 C LYS A 2 -1.772 6.956 -1.303 1.00 0.00 C ATOM 16 O LYS A 2 -1.833 8.149 -1.523 1.00 0.00 O ATOM 17 CB LYS A 2 -2.844 4.862 -0.405 1.00 0.00 C ATOM 18 CG LYS A 2 -4.183 4.139 -0.241 1.00 0.00 C ATOM 19 CD LYS A 2 -3.939 2.730 0.301 1.00 0.00 C ATOM 20 CE LYS A 2 -4.534 1.699 -0.664 1.00 0.00 C ATOM 21 NZ LYS A 2 -6.008 1.753 -0.442 1.00 0.00 N ATOM 0 H LYS A 2 -2.887 4.575 -2.817 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.856 6.708 -0.979 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.104 4.186 -0.834 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.465 5.173 0.568 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.828 4.695 0.439 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.700 4.087 -1.199 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.870 2.556 0.422 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.392 2.625 1.287 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.283 1.938 -1.698 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.143 0.702 -0.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.472 1.014 -1.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.213 1.597 0.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.368 2.686 -0.729 1.00 0.00 H new ATOM 35 N GLY A 3 -0.633 6.370 -1.055 1.00 0.00 N ATOM 36 CA GLY A 3 0.629 7.163 -1.036 1.00 0.00 C ATOM 37 C GLY A 3 1.536 6.648 0.082 1.00 0.00 C ATOM 38 O GLY A 3 1.082 6.336 1.165 1.00 0.00 O ATOM 0 H GLY A 3 -0.521 5.374 -0.864 1.00 0.00 H new ATOM 0 HA2 GLY A 3 1.137 7.082 -1.997 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.406 8.219 -0.881 1.00 0.00 H new ATOM 42 N THR A 4 2.816 6.556 -0.164 1.00 0.00 N ATOM 43 CA THR A 4 3.739 6.063 0.887 1.00 0.00 C ATOM 44 C THR A 4 3.426 6.748 2.215 1.00 0.00 C ATOM 45 O THR A 4 3.535 7.950 2.353 1.00 0.00 O ATOM 46 CB THR A 4 5.128 6.427 0.378 1.00 0.00 C ATOM 47 OG1 THR A 4 5.030 7.512 -0.533 1.00 0.00 O ATOM 48 CG2 THR A 4 5.732 5.211 -0.326 1.00 0.00 C ATOM 0 H THR A 4 3.258 6.802 -1.050 1.00 0.00 H new ATOM 0 HA THR A 4 3.650 4.992 1.069 1.00 0.00 H new ATOM 0 HB THR A 4 5.765 6.720 1.213 1.00 0.00 H new ATOM 0 HG1 THR A 4 5.102 7.176 -1.451 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.727 5.461 -0.694 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.803 4.381 0.378 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.097 4.923 -1.164 1.00 0.00 H new ATOM 56 N GLY A 5 3.013 5.986 3.187 1.00 0.00 N ATOM 57 CA GLY A 5 2.660 6.576 4.505 1.00 0.00 C ATOM 58 C GLY A 5 1.211 6.211 4.813 1.00 0.00 C ATOM 59 O GLY A 5 0.793 6.166 5.953 1.00 0.00 O ATOM 0 H GLY A 5 2.904 4.974 3.124 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.322 6.195 5.282 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.784 7.659 4.483 1.00 0.00 H new ATOM 63 N LYS A 6 0.447 5.931 3.792 1.00 0.00 N ATOM 64 CA LYS A 6 -0.975 5.545 4.002 1.00 0.00 C ATOM 65 C LYS A 6 -1.035 4.066 4.379 1.00 0.00 C ATOM 66 O LYS A 6 -0.236 3.277 3.915 1.00 0.00 O ATOM 67 CB LYS A 6 -1.655 5.784 2.654 1.00 0.00 C ATOM 68 CG LYS A 6 -2.361 7.139 2.669 1.00 0.00 C ATOM 69 CD LYS A 6 -3.871 6.930 2.528 1.00 0.00 C ATOM 70 CE LYS A 6 -4.526 8.231 2.062 1.00 0.00 C ATOM 71 NZ LYS A 6 -5.285 8.724 3.245 1.00 0.00 N ATOM 0 H LYS A 6 0.749 5.954 2.818 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.458 6.112 4.798 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.916 5.756 1.853 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.374 4.990 2.452 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.141 7.665 3.598 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.992 7.762 1.855 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.073 6.133 1.813 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.296 6.618 3.482 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.779 8.957 1.742 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.187 8.058 1.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.763 9.615 3.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.994 8.015 3.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.629 8.886 4.036 1.00 0.00 H new ATOM 85 N SER A 7 -1.961 3.687 5.219 1.00 0.00 N ATOM 86 CA SER A 7 -2.053 2.256 5.632 1.00 0.00 C ATOM 87 C SER A 7 -2.861 1.445 4.614 1.00 0.00 C ATOM 88 O SER A 7 -3.828 1.918 4.051 1.00 0.00 O ATOM 89 CB SER A 7 -2.767 2.278 6.982 1.00 0.00 C ATOM 90 OG SER A 7 -2.400 3.457 7.688 1.00 0.00 O ATOM 0 H SER A 7 -2.657 4.305 5.637 1.00 0.00 H new ATOM 0 HA SER A 7 -1.070 1.788 5.692 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.847 2.249 6.836 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.500 1.395 7.562 1.00 0.00 H new ATOM 0 HG SER A 7 -2.858 3.475 8.554 1.00 0.00 H new ATOM 96 N CYS A 8 -2.465 0.223 4.378 1.00 0.00 N ATOM 97 CA CYS A 8 -3.199 -0.636 3.395 1.00 0.00 C ATOM 98 C CYS A 8 -2.959 -2.113 3.720 1.00 0.00 C ATOM 99 O CYS A 8 -2.429 -2.450 4.761 1.00 0.00 O ATOM 100 CB CYS A 8 -2.601 -0.286 2.030 1.00 0.00 C ATOM 101 SG CYS A 8 -0.811 -0.190 2.184 1.00 0.00 S ATOM 0 H CYS A 8 -1.662 -0.222 4.824 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.276 -0.468 3.419 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.876 -1.041 1.293 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.000 0.665 1.676 1.00 0.00 H new ATOM 106 N SER A 9 -3.345 -2.995 2.842 1.00 0.00 N ATOM 107 CA SER A 9 -3.137 -4.449 3.107 1.00 0.00 C ATOM 108 C SER A 9 -2.457 -5.119 1.910 1.00 0.00 C ATOM 109 O SER A 9 -2.061 -4.470 0.964 1.00 0.00 O ATOM 110 CB SER A 9 -4.538 -5.017 3.312 1.00 0.00 C ATOM 111 OG SER A 9 -4.548 -5.831 4.477 1.00 0.00 O ATOM 0 H SER A 9 -3.795 -2.775 1.953 1.00 0.00 H new ATOM 0 HA SER A 9 -2.495 -4.621 3.971 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.260 -4.207 3.414 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.837 -5.603 2.442 1.00 0.00 H new ATOM 0 HG SER A 9 -5.447 -6.196 4.613 1.00 0.00 H new ATOM 117 N ARG A 10 -2.337 -6.418 1.932 1.00 0.00 N ATOM 118 CA ARG A 10 -1.697 -7.125 0.788 1.00 0.00 C ATOM 119 C ARG A 10 -2.769 -7.551 -0.200 1.00 0.00 C ATOM 120 O ARG A 10 -2.676 -8.567 -0.860 1.00 0.00 O ATOM 121 CB ARG A 10 -0.993 -8.338 1.396 1.00 0.00 C ATOM 122 CG ARG A 10 -2.036 -9.315 1.945 1.00 0.00 C ATOM 123 CD ARG A 10 -1.855 -9.454 3.457 1.00 0.00 C ATOM 124 NE ARG A 10 -3.187 -9.883 3.966 1.00 0.00 N ATOM 125 CZ ARG A 10 -3.471 -11.155 4.057 1.00 0.00 C ATOM 126 NH1 ARG A 10 -3.707 -11.850 2.978 1.00 0.00 N ATOM 127 NH2 ARG A 10 -3.519 -11.730 5.228 1.00 0.00 N ATOM 0 H ARG A 10 -2.654 -7.020 2.692 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.989 -6.497 0.248 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.380 -8.831 0.642 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.322 -8.020 2.194 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.040 -8.957 1.719 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.929 -10.287 1.464 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.086 -10.188 3.697 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.546 -8.510 3.906 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.877 -9.185 4.243 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.670 -11.400 2.063 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.929 -12.843 3.049 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.335 -11.186 6.071 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.741 -12.723 5.300 1.00 0.00 H new ATOM 141 N ILE A 11 -3.785 -6.757 -0.299 1.00 0.00 N ATOM 142 CA ILE A 11 -4.902 -7.059 -1.241 1.00 0.00 C ATOM 143 C ILE A 11 -5.308 -5.788 -1.979 1.00 0.00 C ATOM 144 O ILE A 11 -5.577 -5.798 -3.163 1.00 0.00 O ATOM 145 CB ILE A 11 -6.048 -7.549 -0.360 1.00 0.00 C ATOM 146 CG1 ILE A 11 -5.727 -8.953 0.151 1.00 0.00 C ATOM 147 CG2 ILE A 11 -7.340 -7.587 -1.178 1.00 0.00 C ATOM 148 CD1 ILE A 11 -6.946 -9.527 0.876 1.00 0.00 C ATOM 0 H ILE A 11 -3.898 -5.897 0.237 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.624 -7.799 -1.991 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.174 -6.872 0.485 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.449 -9.599 -0.682 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.872 -8.918 0.827 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.159 -7.937 -0.549 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.567 -6.586 -1.546 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.216 -8.265 -2.023 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.715 -10.528 1.240 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.204 -8.885 1.719 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -7.789 -9.577 0.187 1.00 0.00 H new ATOM 160 N ALA A 12 -5.347 -4.692 -1.279 1.00 0.00 N ATOM 161 CA ALA A 12 -5.728 -3.408 -1.928 1.00 0.00 C ATOM 162 C ALA A 12 -4.529 -2.847 -2.693 1.00 0.00 C ATOM 163 O ALA A 12 -3.722 -2.116 -2.155 1.00 0.00 O ATOM 164 CB ALA A 12 -6.115 -2.478 -0.777 1.00 0.00 C ATOM 0 H ALA A 12 -5.131 -4.629 -0.284 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.544 -3.524 -2.641 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.409 -1.507 -1.177 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.949 -2.911 -0.224 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.263 -2.352 -0.109 1.00 0.00 H new ATOM 170 N TYR A 13 -4.403 -3.192 -3.945 1.00 0.00 N ATOM 171 CA TYR A 13 -3.253 -2.691 -4.746 1.00 0.00 C ATOM 172 C TYR A 13 -3.491 -1.250 -5.208 1.00 0.00 C ATOM 173 O TYR A 13 -3.244 -0.903 -6.346 1.00 0.00 O ATOM 174 CB TYR A 13 -3.136 -3.631 -5.956 1.00 0.00 C ATOM 175 CG TYR A 13 -4.506 -3.939 -6.518 1.00 0.00 C ATOM 176 CD1 TYR A 13 -5.333 -2.903 -6.968 1.00 0.00 C ATOM 177 CD2 TYR A 13 -4.949 -5.266 -6.583 1.00 0.00 C ATOM 178 CE1 TYR A 13 -6.601 -3.195 -7.485 1.00 0.00 C ATOM 179 CE2 TYR A 13 -6.216 -5.557 -7.099 1.00 0.00 C ATOM 180 CZ TYR A 13 -7.042 -4.522 -7.550 1.00 0.00 C ATOM 181 OH TYR A 13 -8.292 -4.809 -8.058 1.00 0.00 O ATOM 0 H TYR A 13 -5.049 -3.801 -4.448 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.338 -2.683 -4.154 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.516 -3.170 -6.725 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.641 -4.556 -5.660 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.993 -1.879 -6.916 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.312 -6.065 -6.234 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.239 -2.396 -7.834 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.557 -6.581 -7.149 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.441 -5.777 -8.033 1.00 0.00 H new ATOM 191 N ASN A 14 -3.951 -0.404 -4.329 1.00 0.00 N ATOM 192 CA ASN A 14 -4.185 1.014 -4.712 1.00 0.00 C ATOM 193 C ASN A 14 -3.099 1.892 -4.089 1.00 0.00 C ATOM 194 O ASN A 14 -3.373 2.908 -3.482 1.00 0.00 O ATOM 195 CB ASN A 14 -5.562 1.357 -4.140 1.00 0.00 C ATOM 196 CG ASN A 14 -5.935 2.789 -4.524 1.00 0.00 C ATOM 197 OD1 ASN A 14 -5.976 3.127 -5.692 1.00 0.00 O ATOM 198 ND2 ASN A 14 -6.210 3.651 -3.585 1.00 0.00 N ATOM 0 H ASN A 14 -4.175 -0.635 -3.361 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.151 1.175 -5.790 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.309 0.661 -4.522 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.553 1.251 -3.055 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.460 4.609 -3.830 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.175 3.367 -2.606 1.00 0.00 H new ATOM 205 N CYS A 15 -1.867 1.492 -4.232 1.00 0.00 N ATOM 206 CA CYS A 15 -0.744 2.281 -3.646 1.00 0.00 C ATOM 207 C CYS A 15 -0.090 3.161 -4.714 1.00 0.00 C ATOM 208 O CYS A 15 0.233 2.707 -5.794 1.00 0.00 O ATOM 209 CB CYS A 15 0.249 1.233 -3.146 1.00 0.00 C ATOM 210 SG CYS A 15 1.484 2.026 -2.088 1.00 0.00 S ATOM 0 H CYS A 15 -1.586 0.648 -4.732 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.082 2.947 -2.852 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.276 0.456 -2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.737 0.747 -3.991 1.00 0.00 H new ATOM 215 N CYS A 16 0.112 4.416 -4.419 1.00 0.00 N ATOM 216 CA CYS A 16 0.746 5.319 -5.414 1.00 0.00 C ATOM 217 C CYS A 16 2.148 4.816 -5.776 1.00 0.00 C ATOM 218 O CYS A 16 2.715 5.202 -6.779 1.00 0.00 O ATOM 219 CB CYS A 16 0.837 6.684 -4.726 1.00 0.00 C ATOM 220 SG CYS A 16 -0.824 7.340 -4.423 1.00 0.00 S ATOM 0 H CYS A 16 -0.135 4.853 -3.531 1.00 0.00 H new ATOM 0 HA CYS A 16 0.172 5.366 -6.340 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.377 6.590 -3.784 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.402 7.377 -5.349 1.00 0.00 H new ATOM 225 N THR A 17 2.714 3.959 -4.968 1.00 0.00 N ATOM 226 CA THR A 17 4.079 3.441 -5.276 1.00 0.00 C ATOM 227 C THR A 17 3.980 2.165 -6.107 1.00 0.00 C ATOM 228 O THR A 17 4.940 1.715 -6.700 1.00 0.00 O ATOM 229 CB THR A 17 4.713 3.147 -3.914 1.00 0.00 C ATOM 230 OG1 THR A 17 4.271 4.112 -2.969 1.00 0.00 O ATOM 231 CG2 THR A 17 6.236 3.209 -4.036 1.00 0.00 C ATOM 0 H THR A 17 2.293 3.597 -4.112 1.00 0.00 H new ATOM 0 HA THR A 17 4.670 4.153 -5.852 1.00 0.00 H new ATOM 0 HB THR A 17 4.417 2.152 -3.582 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.159 3.686 -2.094 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.688 3.000 -3.066 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.573 2.468 -4.761 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.534 4.203 -4.368 1.00 0.00 H new ATOM 239 N GLY A 18 2.821 1.584 -6.151 1.00 0.00 N ATOM 240 CA GLY A 18 2.635 0.333 -6.940 1.00 0.00 C ATOM 241 C GLY A 18 2.292 -0.815 -5.993 1.00 0.00 C ATOM 242 O GLY A 18 1.223 -1.388 -6.055 1.00 0.00 O ATOM 0 H GLY A 18 1.985 1.921 -5.672 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.838 0.466 -7.672 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.543 0.102 -7.496 1.00 0.00 H new ATOM 246 N SER A 19 3.190 -1.151 -5.109 1.00 0.00 N ATOM 247 CA SER A 19 2.914 -2.257 -4.149 1.00 0.00 C ATOM 248 C SER A 19 2.895 -1.710 -2.722 1.00 0.00 C ATOM 249 O SER A 19 3.841 -1.095 -2.271 1.00 0.00 O ATOM 250 CB SER A 19 4.064 -3.249 -4.326 1.00 0.00 C ATOM 251 OG SER A 19 4.992 -2.738 -5.276 1.00 0.00 O ATOM 0 H SER A 19 4.103 -0.708 -5.010 1.00 0.00 H new ATOM 0 HA SER A 19 1.948 -2.728 -4.330 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.562 -3.419 -3.371 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.679 -4.212 -4.660 1.00 0.00 H new ATOM 0 HG SER A 19 5.730 -3.374 -5.387 1.00 0.00 H new ATOM 257 N CYS A 20 1.824 -1.920 -2.009 1.00 0.00 N ATOM 258 CA CYS A 20 1.740 -1.413 -0.630 1.00 0.00 C ATOM 259 C CYS A 20 2.457 -2.363 0.335 1.00 0.00 C ATOM 260 O CYS A 20 2.286 -3.564 0.272 1.00 0.00 O ATOM 261 CB CYS A 20 0.251 -1.373 -0.353 1.00 0.00 C ATOM 262 SG CYS A 20 -0.188 0.239 0.323 1.00 0.00 S ATOM 0 H CYS A 20 1.001 -2.427 -2.334 1.00 0.00 H new ATOM 0 HA CYS A 20 2.215 -0.440 -0.501 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.306 -1.559 -1.271 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.021 -2.161 0.350 1.00 0.00 H new ATOM 267 N ARG A 21 3.264 -1.844 1.225 1.00 0.00 N ATOM 268 CA ARG A 21 3.984 -2.742 2.176 1.00 0.00 C ATOM 269 C ARG A 21 2.989 -3.423 3.121 1.00 0.00 C ATOM 270 O ARG A 21 1.796 -3.201 3.050 1.00 0.00 O ATOM 271 CB ARG A 21 4.965 -1.844 2.943 1.00 0.00 C ATOM 272 CG ARG A 21 4.205 -0.906 3.879 1.00 0.00 C ATOM 273 CD ARG A 21 4.054 -1.560 5.254 1.00 0.00 C ATOM 274 NE ARG A 21 4.860 -0.709 6.174 1.00 0.00 N ATOM 275 CZ ARG A 21 5.107 -1.113 7.391 1.00 0.00 C ATOM 276 NH1 ARG A 21 5.326 -2.378 7.629 1.00 0.00 N ATOM 277 NH2 ARG A 21 5.134 -0.251 8.371 1.00 0.00 N ATOM 0 H ARG A 21 3.454 -0.848 1.334 1.00 0.00 H new ATOM 0 HA ARG A 21 4.515 -3.541 1.659 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.658 -2.459 3.517 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.562 -1.262 2.240 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.738 0.040 3.972 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.223 -0.679 3.464 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.009 -1.595 5.562 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.418 -2.587 5.245 1.00 0.00 H new ATOM 0 HE ARG A 21 5.219 0.190 5.853 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.304 -3.052 6.864 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.519 -2.692 8.580 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.962 0.737 8.186 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.327 -0.566 9.322 1.00 0.00 H new ATOM 291 N SER A 22 3.473 -4.272 3.986 1.00 0.00 N ATOM 292 CA SER A 22 2.578 -5.008 4.922 1.00 0.00 C ATOM 293 C SER A 22 1.862 -4.062 5.888 1.00 0.00 C ATOM 294 O SER A 22 1.919 -4.232 7.089 1.00 0.00 O ATOM 295 CB SER A 22 3.505 -5.948 5.689 1.00 0.00 C ATOM 296 OG SER A 22 4.748 -5.299 5.916 1.00 0.00 O ATOM 0 H SER A 22 4.465 -4.489 4.085 1.00 0.00 H new ATOM 0 HA SER A 22 1.791 -5.536 4.384 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.051 -6.231 6.639 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.659 -6.867 5.123 1.00 0.00 H new ATOM 0 HG SER A 22 5.345 -5.899 6.410 1.00 0.00 H new ATOM 302 N GLY A 23 1.171 -3.083 5.381 1.00 0.00 N ATOM 303 CA GLY A 23 0.438 -2.159 6.291 1.00 0.00 C ATOM 304 C GLY A 23 0.571 -0.711 5.817 1.00 0.00 C ATOM 305 O GLY A 23 0.034 0.192 6.426 1.00 0.00 O ATOM 0 H GLY A 23 1.081 -2.882 4.385 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.615 -2.439 6.329 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.830 -2.252 7.304 1.00 0.00 H new ATOM 309 N LYS A 24 1.270 -0.468 4.744 1.00 0.00 N ATOM 310 CA LYS A 24 1.404 0.942 4.278 1.00 0.00 C ATOM 311 C LYS A 24 1.792 1.025 2.806 1.00 0.00 C ATOM 312 O LYS A 24 1.880 0.039 2.102 1.00 0.00 O ATOM 313 CB LYS A 24 2.514 1.543 5.125 1.00 0.00 C ATOM 314 CG LYS A 24 1.962 2.711 5.943 1.00 0.00 C ATOM 315 CD LYS A 24 1.963 2.337 7.426 1.00 0.00 C ATOM 316 CE LYS A 24 3.138 3.026 8.127 1.00 0.00 C ATOM 317 NZ LYS A 24 2.943 2.760 9.582 1.00 0.00 N ATOM 0 H LYS A 24 1.747 -1.170 4.178 1.00 0.00 H new ATOM 0 HA LYS A 24 0.455 1.468 4.380 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.929 0.785 5.789 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.327 1.886 4.486 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.569 3.602 5.781 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.950 2.951 5.618 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.023 2.638 7.888 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.042 1.256 7.539 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.091 2.628 7.779 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.145 4.096 7.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.713 3.204 10.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.032 3.157 9.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.948 1.734 9.751 1.00 0.00 H new ATOM 331 N CYS A 25 2.022 2.216 2.345 1.00 0.00 N ATOM 332 CA CYS A 25 2.398 2.416 0.917 1.00 0.00 C ATOM 333 C CYS A 25 3.899 2.686 0.786 1.00 0.00 C ATOM 334 O CYS A 25 4.600 2.516 1.770 1.00 0.00 O ATOM 335 CB CYS A 25 1.588 3.623 0.473 1.00 0.00 C ATOM 336 SG CYS A 25 0.393 3.119 -0.789 1.00 0.00 S ATOM 337 OXT CYS A 25 4.321 3.057 -0.297 1.00 0.00 O ATOM 0 H CYS A 25 1.966 3.071 2.899 1.00 0.00 H new ATOM 0 HA CYS A 25 2.193 1.537 0.307 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.069 4.060 1.326 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.250 4.392 0.075 1.00 0.00 H new