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 4 THR OG1 : rot -78:sc= 1.1 USER MOD Set 1.2: A 17 THR OG1 : rot -90:sc= 0.954 USER MOD Set 2.1: A 1 CYS N :NH3+ -167:sc= 0.885 (180deg=0.321) USER MOD Set 2.2: A 2 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0827) USER MOD Set 2.3: A 14 ASN : amide:sc= -4.82! C(o=-3.9!,f=-4.3!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 46:sc= 0.152 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0373 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0.00396 USER MOD Single : A 22 SER OG : rot 60:sc= 0.0769 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.743 6.332 -6.161 1.00 0.00 N ATOM 2 CA CYS A 1 -3.841 5.615 -5.209 1.00 0.00 C ATOM 3 C CYS A 1 -3.792 6.347 -3.868 1.00 0.00 C ATOM 4 O CYS A 1 -4.145 7.505 -3.766 1.00 0.00 O ATOM 5 CB CYS A 1 -2.434 5.596 -5.833 1.00 0.00 C ATOM 6 SG CYS A 1 -2.266 6.816 -7.173 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.942 5.720 -6.978 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.635 6.570 -5.682 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.281 7.205 -6.486 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.207 4.604 -5.033 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.692 5.801 -5.061 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.223 4.600 -6.221 1.00 0.00 H new ATOM 13 N LYS A 2 -3.346 5.681 -2.835 1.00 0.00 N ATOM 14 CA LYS A 2 -3.262 6.341 -1.505 1.00 0.00 C ATOM 15 C LYS A 2 -2.004 7.208 -1.434 1.00 0.00 C ATOM 16 O LYS A 2 -2.062 8.419 -1.525 1.00 0.00 O ATOM 17 CB LYS A 2 -3.181 5.189 -0.505 1.00 0.00 C ATOM 18 CG LYS A 2 -4.444 4.337 -0.608 1.00 0.00 C ATOM 19 CD LYS A 2 -4.143 2.918 -0.122 1.00 0.00 C ATOM 20 CE LYS A 2 -4.745 1.908 -1.099 1.00 0.00 C ATOM 21 NZ LYS A 2 -6.213 1.962 -0.848 1.00 0.00 N ATOM 0 H LYS A 2 -3.037 4.709 -2.858 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.111 6.995 -1.305 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.300 4.579 -0.707 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.074 5.579 0.507 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.242 4.776 -0.009 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.796 4.313 -1.639 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.066 2.769 -0.045 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.557 2.768 0.875 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.511 2.168 -2.131 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.351 0.907 -0.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.677 1.163 -1.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.393 1.905 0.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.596 2.856 -1.217 1.00 0.00 H new ATOM 35 N GLY A 3 -0.867 6.592 -1.277 1.00 0.00 N ATOM 36 CA GLY A 3 0.402 7.367 -1.204 1.00 0.00 C ATOM 37 C GLY A 3 1.323 6.722 -0.170 1.00 0.00 C ATOM 38 O GLY A 3 0.912 6.433 0.936 1.00 0.00 O ATOM 0 H GLY A 3 -0.761 5.581 -1.196 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.887 7.386 -2.180 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.195 8.402 -0.930 1.00 0.00 H new ATOM 42 N THR A 4 2.562 6.487 -0.520 1.00 0.00 N ATOM 43 CA THR A 4 3.501 5.854 0.448 1.00 0.00 C ATOM 44 C THR A 4 3.283 6.441 1.842 1.00 0.00 C ATOM 45 O THR A 4 3.428 7.628 2.058 1.00 0.00 O ATOM 46 CB THR A 4 4.903 6.186 -0.066 1.00 0.00 C ATOM 47 OG1 THR A 4 4.815 6.708 -1.384 1.00 0.00 O ATOM 48 CG2 THR A 4 5.753 4.915 -0.076 1.00 0.00 C ATOM 0 H THR A 4 2.961 6.706 -1.433 1.00 0.00 H new ATOM 0 HA THR A 4 3.350 4.777 0.525 1.00 0.00 H new ATOM 0 HB THR A 4 5.364 6.928 0.586 1.00 0.00 H new ATOM 0 HG1 THR A 4 4.682 5.973 -2.019 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.753 5.149 -0.442 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.821 4.515 0.936 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.292 4.174 -0.729 1.00 0.00 H new ATOM 56 N GLY A 5 2.913 5.621 2.784 1.00 0.00 N ATOM 57 CA GLY A 5 2.660 6.131 4.158 1.00 0.00 C ATOM 58 C GLY A 5 1.216 5.815 4.536 1.00 0.00 C ATOM 59 O GLY A 5 0.855 5.790 5.696 1.00 0.00 O ATOM 0 H GLY A 5 2.775 4.618 2.661 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.347 5.667 4.866 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.836 7.206 4.201 1.00 0.00 H new ATOM 63 N LYS A 6 0.388 5.554 3.559 1.00 0.00 N ATOM 64 CA LYS A 6 -1.033 5.219 3.856 1.00 0.00 C ATOM 65 C LYS A 6 -1.117 3.759 4.288 1.00 0.00 C ATOM 66 O LYS A 6 -0.372 2.925 3.818 1.00 0.00 O ATOM 67 CB LYS A 6 -1.781 5.432 2.542 1.00 0.00 C ATOM 68 CG LYS A 6 -2.712 6.640 2.671 1.00 0.00 C ATOM 69 CD LYS A 6 -4.083 6.177 3.167 1.00 0.00 C ATOM 70 CE LYS A 6 -5.052 6.077 1.987 1.00 0.00 C ATOM 71 NZ LYS A 6 -6.223 6.909 2.375 1.00 0.00 N ATOM 0 H LYS A 6 0.635 5.559 2.569 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.454 5.829 4.655 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.072 5.592 1.730 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.357 4.541 2.291 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.289 7.366 3.365 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.812 7.140 1.708 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.994 5.209 3.660 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.468 6.878 3.908 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.594 6.445 1.069 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.346 5.043 1.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.931 6.889 1.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.643 6.531 3.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.915 7.889 2.535 1.00 0.00 H new ATOM 85 N SER A 7 -2.002 3.446 5.187 1.00 0.00 N ATOM 86 CA SER A 7 -2.113 2.037 5.664 1.00 0.00 C ATOM 87 C SER A 7 -2.950 1.188 4.704 1.00 0.00 C ATOM 88 O SER A 7 -4.113 1.452 4.477 1.00 0.00 O ATOM 89 CB SER A 7 -2.805 2.141 7.023 1.00 0.00 C ATOM 90 OG SER A 7 -3.813 3.142 6.959 1.00 0.00 O ATOM 0 H SER A 7 -2.655 4.102 5.615 1.00 0.00 H new ATOM 0 HA SER A 7 -1.138 1.554 5.725 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.245 1.182 7.295 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.078 2.389 7.797 1.00 0.00 H new ATOM 0 HG SER A 7 -4.336 3.028 6.138 1.00 0.00 H new ATOM 96 N CYS A 8 -2.370 0.149 4.161 1.00 0.00 N ATOM 97 CA CYS A 8 -3.141 -0.741 3.240 1.00 0.00 C ATOM 98 C CYS A 8 -2.722 -2.197 3.477 1.00 0.00 C ATOM 99 O CYS A 8 -1.781 -2.468 4.197 1.00 0.00 O ATOM 100 CB CYS A 8 -2.798 -0.290 1.813 1.00 0.00 C ATOM 101 SG CYS A 8 -1.012 -0.075 1.647 1.00 0.00 S ATOM 0 H CYS A 8 -1.399 -0.122 4.314 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.216 -0.677 3.409 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.152 -1.029 1.094 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.308 0.646 1.586 1.00 0.00 H new ATOM 106 N SER A 9 -3.417 -3.135 2.896 1.00 0.00 N ATOM 107 CA SER A 9 -3.055 -4.571 3.115 1.00 0.00 C ATOM 108 C SER A 9 -2.549 -5.212 1.821 1.00 0.00 C ATOM 109 O SER A 9 -2.235 -4.540 0.861 1.00 0.00 O ATOM 110 CB SER A 9 -4.351 -5.237 3.569 1.00 0.00 C ATOM 111 OG SER A 9 -5.457 -4.536 3.018 1.00 0.00 O ATOM 0 H SER A 9 -4.216 -2.975 2.282 1.00 0.00 H new ATOM 0 HA SER A 9 -2.254 -4.680 3.846 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.370 -6.279 3.249 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.411 -5.237 4.657 1.00 0.00 H new ATOM 0 HG SER A 9 -6.291 -4.962 3.306 1.00 0.00 H new ATOM 117 N ARG A 10 -2.486 -6.517 1.786 1.00 0.00 N ATOM 118 CA ARG A 10 -2.010 -7.215 0.552 1.00 0.00 C ATOM 119 C ARG A 10 -3.183 -7.468 -0.382 1.00 0.00 C ATOM 120 O ARG A 10 -3.187 -8.384 -1.179 1.00 0.00 O ATOM 121 CB ARG A 10 -1.402 -8.537 1.026 1.00 0.00 C ATOM 122 CG ARG A 10 -0.628 -8.316 2.325 1.00 0.00 C ATOM 123 CD ARG A 10 0.274 -9.523 2.593 1.00 0.00 C ATOM 124 NE ARG A 10 -0.633 -10.569 3.146 1.00 0.00 N ATOM 125 CZ ARG A 10 -0.240 -11.313 4.143 1.00 0.00 C ATOM 126 NH1 ARG A 10 1.032 -11.425 4.411 1.00 0.00 N ATOM 127 NH2 ARG A 10 -1.119 -11.946 4.872 1.00 0.00 N ATOM 0 H ARG A 10 -2.743 -7.131 2.558 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.280 -6.621 0.003 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.189 -9.274 1.182 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.738 -8.937 0.260 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.028 -7.409 2.253 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.321 -8.175 3.154 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.758 -9.864 1.678 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.066 -9.274 3.299 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.561 -10.703 2.745 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.719 -10.931 3.841 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.340 -12.007 5.190 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.113 -11.859 4.662 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.811 -12.528 5.651 1.00 0.00 H new ATOM 141 N ILE A 11 -4.163 -6.640 -0.285 1.00 0.00 N ATOM 142 CA ILE A 11 -5.362 -6.769 -1.157 1.00 0.00 C ATOM 143 C ILE A 11 -5.616 -5.432 -1.840 1.00 0.00 C ATOM 144 O ILE A 11 -5.592 -5.322 -3.050 1.00 0.00 O ATOM 145 CB ILE A 11 -6.511 -7.124 -0.214 1.00 0.00 C ATOM 146 CG1 ILE A 11 -6.217 -8.467 0.457 1.00 0.00 C ATOM 147 CG2 ILE A 11 -7.810 -7.226 -1.014 1.00 0.00 C ATOM 148 CD1 ILE A 11 -6.971 -8.552 1.786 1.00 0.00 C ATOM 0 H ILE A 11 -4.194 -5.860 0.372 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.246 -7.524 -1.935 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.614 -6.351 0.548 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.518 -9.285 -0.197 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.146 -8.573 0.628 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.631 -7.479 -0.344 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.016 -6.270 -1.496 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.710 -8.001 -1.774 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.761 -9.509 2.263 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.648 -7.742 2.440 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.042 -8.465 1.603 1.00 0.00 H new ATOM 160 N ALA A 12 -5.830 -4.409 -1.068 1.00 0.00 N ATOM 161 CA ALA A 12 -6.054 -3.067 -1.663 1.00 0.00 C ATOM 162 C ALA A 12 -4.699 -2.453 -2.015 1.00 0.00 C ATOM 163 O ALA A 12 -4.286 -1.461 -1.448 1.00 0.00 O ATOM 164 CB ALA A 12 -6.753 -2.252 -0.574 1.00 0.00 C ATOM 0 H ALA A 12 -5.860 -4.444 -0.049 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.652 -3.099 -2.573 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.951 -1.246 -0.943 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.694 -2.732 -0.308 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -6.113 -2.196 0.306 1.00 0.00 H new ATOM 170 N TYR A 13 -3.998 -3.053 -2.938 1.00 0.00 N ATOM 171 CA TYR A 13 -2.660 -2.526 -3.319 1.00 0.00 C ATOM 172 C TYR A 13 -2.803 -1.313 -4.237 1.00 0.00 C ATOM 173 O TYR A 13 -2.195 -1.236 -5.286 1.00 0.00 O ATOM 174 CB TYR A 13 -1.936 -3.670 -4.045 1.00 0.00 C ATOM 175 CG TYR A 13 -2.886 -4.413 -4.960 1.00 0.00 C ATOM 176 CD1 TYR A 13 -3.644 -3.717 -5.911 1.00 0.00 C ATOM 177 CD2 TYR A 13 -3.010 -5.803 -4.850 1.00 0.00 C ATOM 178 CE1 TYR A 13 -4.522 -4.414 -6.751 1.00 0.00 C ATOM 179 CE2 TYR A 13 -3.887 -6.498 -5.690 1.00 0.00 C ATOM 180 CZ TYR A 13 -4.644 -5.803 -6.639 1.00 0.00 C ATOM 181 OH TYR A 13 -5.510 -6.488 -7.466 1.00 0.00 O ATOM 0 H TYR A 13 -4.296 -3.887 -3.445 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.101 -2.199 -2.443 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.104 -3.270 -4.625 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.513 -4.360 -3.315 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.551 -2.644 -5.996 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.428 -6.340 -4.116 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.105 -3.879 -7.486 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.979 -7.571 -5.606 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.473 -7.445 -7.258 1.00 0.00 H new ATOM 191 N ASN A 14 -3.596 -0.360 -3.840 1.00 0.00 N ATOM 192 CA ASN A 14 -3.774 0.854 -4.676 1.00 0.00 C ATOM 193 C ASN A 14 -2.798 1.937 -4.209 1.00 0.00 C ATOM 194 O ASN A 14 -3.152 3.085 -4.035 1.00 0.00 O ATOM 195 CB ASN A 14 -5.233 1.265 -4.451 1.00 0.00 C ATOM 196 CG ASN A 14 -5.474 2.673 -4.997 1.00 0.00 C ATOM 197 OD1 ASN A 14 -5.150 2.961 -6.132 1.00 0.00 O ATOM 198 ND2 ASN A 14 -6.036 3.566 -4.229 1.00 0.00 N ATOM 0 H ASN A 14 -4.129 -0.371 -2.971 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.571 0.689 -5.734 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.898 0.557 -4.944 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.467 1.234 -3.387 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.204 4.508 -4.581 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.307 3.322 -3.277 1.00 0.00 H new ATOM 205 N CYS A 15 -1.561 1.570 -4.012 1.00 0.00 N ATOM 206 CA CYS A 15 -0.546 2.566 -3.564 1.00 0.00 C ATOM 207 C CYS A 15 0.013 3.306 -4.777 1.00 0.00 C ATOM 208 O CYS A 15 0.447 2.704 -5.739 1.00 0.00 O ATOM 209 CB CYS A 15 0.561 1.757 -2.883 1.00 0.00 C ATOM 210 SG CYS A 15 -0.026 1.121 -1.293 1.00 0.00 S ATOM 0 H CYS A 15 -1.209 0.622 -4.142 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.971 3.307 -2.887 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.866 0.930 -3.525 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.440 2.384 -2.731 1.00 0.00 H new ATOM 215 N CYS A 16 -0.002 4.606 -4.744 1.00 0.00 N ATOM 216 CA CYS A 16 0.518 5.387 -5.894 1.00 0.00 C ATOM 217 C CYS A 16 2.005 5.088 -6.112 1.00 0.00 C ATOM 218 O CYS A 16 2.585 5.469 -7.110 1.00 0.00 O ATOM 219 CB CYS A 16 0.311 6.850 -5.502 1.00 0.00 C ATOM 220 SG CYS A 16 -0.492 7.744 -6.860 1.00 0.00 S ATOM 0 H CYS A 16 -0.354 5.163 -3.966 1.00 0.00 H new ATOM 0 HA CYS A 16 0.010 5.140 -6.826 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.301 6.912 -4.602 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.270 7.312 -5.267 1.00 0.00 H new ATOM 225 N THR A 17 2.632 4.414 -5.182 1.00 0.00 N ATOM 226 CA THR A 17 4.083 4.099 -5.337 1.00 0.00 C ATOM 227 C THR A 17 4.269 2.715 -5.960 1.00 0.00 C ATOM 228 O THR A 17 5.342 2.362 -6.407 1.00 0.00 O ATOM 229 CB THR A 17 4.648 4.133 -3.916 1.00 0.00 C ATOM 230 OG1 THR A 17 4.523 5.448 -3.392 1.00 0.00 O ATOM 231 CG2 THR A 17 6.124 3.733 -3.940 1.00 0.00 C ATOM 0 H THR A 17 2.202 4.069 -4.324 1.00 0.00 H new ATOM 0 HA THR A 17 4.589 4.806 -5.995 1.00 0.00 H new ATOM 0 HB THR A 17 4.095 3.434 -3.289 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.328 5.964 -3.607 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.524 3.758 -2.926 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.221 2.725 -4.344 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.680 4.430 -4.567 1.00 0.00 H new ATOM 239 N GLY A 18 3.232 1.934 -5.998 1.00 0.00 N ATOM 240 CA GLY A 18 3.347 0.573 -6.601 1.00 0.00 C ATOM 241 C GLY A 18 2.732 -0.473 -5.664 1.00 0.00 C ATOM 242 O GLY A 18 1.530 -0.550 -5.508 1.00 0.00 O ATOM 0 H GLY A 18 2.308 2.174 -5.639 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.841 0.550 -7.566 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.395 0.336 -6.785 1.00 0.00 H new ATOM 246 N SER A 19 3.550 -1.286 -5.053 1.00 0.00 N ATOM 247 CA SER A 19 3.017 -2.339 -4.137 1.00 0.00 C ATOM 248 C SER A 19 2.828 -1.786 -2.719 1.00 0.00 C ATOM 249 O SER A 19 3.615 -0.995 -2.239 1.00 0.00 O ATOM 250 CB SER A 19 4.079 -3.439 -4.142 1.00 0.00 C ATOM 251 OG SER A 19 4.654 -3.533 -5.438 1.00 0.00 O ATOM 0 H SER A 19 4.565 -1.268 -5.148 1.00 0.00 H new ATOM 0 HA SER A 19 2.042 -2.703 -4.461 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.851 -3.218 -3.405 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.632 -4.392 -3.860 1.00 0.00 H new ATOM 0 HG SER A 19 5.336 -4.236 -5.443 1.00 0.00 H new ATOM 257 N CYS A 20 1.787 -2.204 -2.047 1.00 0.00 N ATOM 258 CA CYS A 20 1.536 -1.715 -0.670 1.00 0.00 C ATOM 259 C CYS A 20 2.429 -2.455 0.332 1.00 0.00 C ATOM 260 O CYS A 20 2.518 -3.667 0.320 1.00 0.00 O ATOM 261 CB CYS A 20 0.064 -2.024 -0.419 1.00 0.00 C ATOM 262 SG CYS A 20 -0.304 -1.946 1.355 1.00 0.00 S ATOM 0 H CYS A 20 1.098 -2.868 -2.401 1.00 0.00 H new ATOM 0 HA CYS A 20 1.759 -0.654 -0.555 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.561 -1.312 -0.958 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.177 -3.015 -0.804 1.00 0.00 H new ATOM 267 N ARG A 21 3.084 -1.736 1.203 1.00 0.00 N ATOM 268 CA ARG A 21 3.962 -2.396 2.211 1.00 0.00 C ATOM 269 C ARG A 21 3.118 -3.276 3.136 1.00 0.00 C ATOM 270 O ARG A 21 1.904 -3.217 3.118 1.00 0.00 O ATOM 271 CB ARG A 21 4.594 -1.247 3.001 1.00 0.00 C ATOM 272 CG ARG A 21 6.109 -1.451 3.084 1.00 0.00 C ATOM 273 CD ARG A 21 6.648 -0.761 4.340 1.00 0.00 C ATOM 274 NE ARG A 21 7.905 -0.090 3.903 1.00 0.00 N ATOM 275 CZ ARG A 21 9.054 -0.687 4.062 1.00 0.00 C ATOM 276 NH1 ARG A 21 9.122 -1.990 4.036 1.00 0.00 N ATOM 277 NH2 ARG A 21 10.137 0.018 4.247 1.00 0.00 N ATOM 0 H ARG A 21 3.049 -0.718 1.260 1.00 0.00 H new ATOM 0 HA ARG A 21 4.715 -3.036 1.751 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.371 -0.295 2.519 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.168 -1.204 4.003 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.343 -2.515 3.112 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.591 -1.042 2.196 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.931 -0.039 4.732 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.841 -1.482 5.134 1.00 0.00 H new ATOM 0 HE ARG A 21 7.867 0.837 3.479 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.277 -2.542 3.891 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.021 -2.456 4.160 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.085 1.036 4.267 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.035 -0.450 4.371 1.00 0.00 H new ATOM 291 N SER A 22 3.749 -4.086 3.940 1.00 0.00 N ATOM 292 CA SER A 22 2.997 -4.976 4.865 1.00 0.00 C ATOM 293 C SER A 22 2.224 -4.155 5.901 1.00 0.00 C ATOM 294 O SER A 22 2.380 -4.335 7.093 1.00 0.00 O ATOM 295 CB SER A 22 4.067 -5.827 5.548 1.00 0.00 C ATOM 296 OG SER A 22 5.174 -5.004 5.891 1.00 0.00 O ATOM 0 H SER A 22 4.764 -4.169 3.995 1.00 0.00 H new ATOM 0 HA SER A 22 2.261 -5.583 4.338 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.658 -6.297 6.442 1.00 0.00 H new ATOM 0 HB3 SER A 22 4.388 -6.630 4.884 1.00 0.00 H new ATOM 0 HG SER A 22 4.878 -4.294 6.498 1.00 0.00 H new ATOM 302 N GLY A 23 1.388 -3.261 5.458 1.00 0.00 N ATOM 303 CA GLY A 23 0.602 -2.436 6.415 1.00 0.00 C ATOM 304 C GLY A 23 0.536 -0.990 5.921 1.00 0.00 C ATOM 305 O GLY A 23 -0.233 -0.192 6.421 1.00 0.00 O ATOM 0 H GLY A 23 1.214 -3.065 4.472 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.405 -2.841 6.517 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.062 -2.472 7.403 1.00 0.00 H new ATOM 309 N LYS A 24 1.324 -0.639 4.941 1.00 0.00 N ATOM 310 CA LYS A 24 1.280 0.765 4.436 1.00 0.00 C ATOM 311 C LYS A 24 1.557 0.807 2.939 1.00 0.00 C ATOM 312 O LYS A 24 1.599 -0.204 2.274 1.00 0.00 O ATOM 313 CB LYS A 24 2.381 1.514 5.184 1.00 0.00 C ATOM 314 CG LYS A 24 1.765 2.659 5.992 1.00 0.00 C ATOM 315 CD LYS A 24 2.552 2.849 7.291 1.00 0.00 C ATOM 316 CE LYS A 24 2.033 4.088 8.024 1.00 0.00 C ATOM 317 NZ LYS A 24 3.249 4.897 8.320 1.00 0.00 N ATOM 0 H LYS A 24 1.989 -1.254 4.472 1.00 0.00 H new ATOM 0 HA LYS A 24 0.298 1.210 4.599 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.913 0.832 5.848 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.113 1.906 4.478 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.779 3.579 5.408 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.721 2.440 6.216 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.448 1.968 7.924 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.614 2.961 7.073 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.328 4.646 7.407 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.508 3.814 8.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.975 5.765 8.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.898 4.343 8.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.724 5.148 7.430 1.00 0.00 H new ATOM 331 N CYS A 25 1.758 1.978 2.409 1.00 0.00 N ATOM 332 CA CYS A 25 2.037 2.102 0.949 1.00 0.00 C ATOM 333 C CYS A 25 3.528 2.356 0.712 1.00 0.00 C ATOM 334 O CYS A 25 4.198 2.755 1.650 1.00 0.00 O ATOM 335 CB CYS A 25 1.211 3.299 0.489 1.00 0.00 C ATOM 336 SG CYS A 25 -0.396 2.766 -0.173 1.00 0.00 S ATOM 337 OXT CYS A 25 3.975 2.148 -0.405 1.00 0.00 O ATOM 0 H CYS A 25 1.742 2.859 2.923 1.00 0.00 H new ATOM 0 HA CYS A 25 1.780 1.195 0.402 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.056 3.981 1.325 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.758 3.851 -0.275 1.00 0.00 H new TER 342 CYS A 25