USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=8 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 Single : A 1 CYS N :NH3+ 138:sc= 0.083 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -171:sc= -0.704 (180deg=-0.739) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 14 ASN : amide:sc= -0.643 X(o=-0.64,f=-0.65) USER MOD Single : A 17 THR OG1 : rot 25:sc= 0.297 USER MOD Single : A 19 SER OG : rot 18:sc= 0.131 USER MOD Single : A 22 SER OG : rot 180:sc= -0.0331 USER MOD Single : A 24 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0115) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.862 -8.584 5.554 1.00 0.00 N ATOM 2 CA CYS A 1 -4.205 -8.421 4.265 1.00 0.00 C ATOM 3 C CYS A 1 -4.902 -7.332 3.479 1.00 0.00 C ATOM 4 O CYS A 1 -6.104 -7.167 3.611 1.00 0.00 O ATOM 5 CB CYS A 1 -4.227 -9.750 3.466 1.00 0.00 C ATOM 6 SG CYS A 1 -4.018 -9.498 1.668 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.950 -9.597 5.773 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.298 -8.117 6.293 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.808 -8.154 5.518 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.165 -8.141 4.433 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.434 -10.402 3.832 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -5.171 -10.263 3.649 1.00 0.00 H new ATOM 11 N LYS A 2 -4.117 -6.592 2.665 1.00 0.00 N ATOM 12 CA LYS A 2 -4.615 -5.520 1.800 1.00 0.00 C ATOM 13 C LYS A 2 -4.395 -6.010 0.383 1.00 0.00 C ATOM 14 O LYS A 2 -3.631 -6.952 0.270 1.00 0.00 O ATOM 15 CB LYS A 2 -3.743 -4.288 2.175 1.00 0.00 C ATOM 16 CG LYS A 2 -4.462 -2.936 2.382 1.00 0.00 C ATOM 17 CD LYS A 2 -4.805 -2.180 1.080 1.00 0.00 C ATOM 18 CE LYS A 2 -3.563 -1.916 0.186 1.00 0.00 C ATOM 19 NZ LYS A 2 -3.828 -0.802 -0.748 1.00 0.00 N ATOM 0 H LYS A 2 -3.109 -6.731 2.596 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.667 -5.255 1.904 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.204 -4.525 3.092 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.996 -4.155 1.392 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.383 -3.112 2.937 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.833 -2.297 3.002 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.537 -2.756 0.514 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.273 -1.229 1.332 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.702 -1.679 0.810 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.312 -2.817 -0.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.053 -0.736 -1.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -4.723 -0.974 -1.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.894 0.089 -0.216 1.00 0.00 H new ATOM 33 N ALA A 3 -4.977 -5.439 -0.699 1.00 0.00 N ATOM 34 CA ALA A 3 -4.803 -6.012 -2.034 1.00 0.00 C ATOM 35 C ALA A 3 -4.016 -5.025 -2.871 1.00 0.00 C ATOM 36 O ALA A 3 -4.420 -3.877 -2.976 1.00 0.00 O ATOM 37 CB ALA A 3 -6.175 -6.341 -2.668 1.00 0.00 C ATOM 0 H ALA A 3 -5.557 -4.601 -0.666 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.253 -6.951 -1.977 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.025 -6.766 -3.660 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -6.702 -7.060 -2.041 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.766 -5.429 -2.750 1.00 0.00 H new ATOM 43 N ALA A 4 -2.865 -5.448 -3.449 1.00 0.00 N ATOM 44 CA ALA A 4 -1.989 -4.512 -4.148 1.00 0.00 C ATOM 45 C ALA A 4 -2.730 -3.825 -5.274 1.00 0.00 C ATOM 46 O ALA A 4 -3.494 -4.496 -5.949 1.00 0.00 O ATOM 47 CB ALA A 4 -0.732 -5.203 -4.738 1.00 0.00 C ATOM 0 H ALA A 4 -2.537 -6.414 -3.439 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.667 -3.783 -3.404 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.115 -4.463 -5.247 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -0.158 -5.663 -3.933 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.039 -5.970 -5.449 1.00 0.00 H new ATOM 53 N GLY A 5 -2.544 -2.495 -5.466 1.00 0.00 N ATOM 54 CA GLY A 5 -3.297 -1.758 -6.479 1.00 0.00 C ATOM 55 C GLY A 5 -4.333 -0.825 -5.893 1.00 0.00 C ATOM 56 O GLY A 5 -4.909 -0.083 -6.673 1.00 0.00 O ATOM 0 H GLY A 5 -1.884 -1.928 -4.933 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.603 -1.181 -7.090 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.791 -2.468 -7.142 1.00 0.00 H new ATOM 60 N LYS A 6 -4.590 -0.842 -4.561 1.00 0.00 N ATOM 61 CA LYS A 6 -5.653 -0.031 -3.959 1.00 0.00 C ATOM 62 C LYS A 6 -5.069 1.044 -3.057 1.00 0.00 C ATOM 63 O LYS A 6 -3.883 0.960 -2.773 1.00 0.00 O ATOM 64 CB LYS A 6 -6.603 -1.002 -3.186 1.00 0.00 C ATOM 65 CG LYS A 6 -7.884 -1.441 -3.961 1.00 0.00 C ATOM 66 CD LYS A 6 -7.889 -2.955 -4.319 1.00 0.00 C ATOM 67 CE LYS A 6 -6.860 -3.383 -5.405 1.00 0.00 C ATOM 68 NZ LYS A 6 -7.230 -2.926 -6.766 1.00 0.00 N ATOM 0 H LYS A 6 -4.071 -1.411 -3.893 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.220 0.497 -4.725 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.040 -1.895 -2.914 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.908 -0.522 -2.256 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.763 -1.213 -3.358 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.966 -0.856 -4.877 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.695 -3.527 -3.412 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.888 -3.228 -4.660 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.880 -2.982 -5.147 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.770 -4.469 -5.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.508 -3.240 -7.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.152 -3.329 -7.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.289 -1.888 -6.779 1.00 0.00 H new ATOM 82 N PRO A 7 -5.840 2.083 -2.615 1.00 0.00 N ATOM 83 CA PRO A 7 -5.271 3.169 -1.823 1.00 0.00 C ATOM 84 C PRO A 7 -4.551 2.782 -0.545 1.00 0.00 C ATOM 85 O PRO A 7 -5.218 2.374 0.392 1.00 0.00 O ATOM 86 CB PRO A 7 -6.543 4.014 -1.527 1.00 0.00 C ATOM 87 CG PRO A 7 -7.715 3.036 -1.750 1.00 0.00 C ATOM 88 CD PRO A 7 -7.247 2.230 -2.980 1.00 0.00 C ATOM 0 HA PRO A 7 -4.466 3.670 -2.361 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.536 4.399 -0.507 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.612 4.875 -2.192 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.880 2.395 -0.884 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.651 3.561 -1.941 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.761 1.274 -3.081 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.388 2.768 -3.918 1.00 0.00 H new ATOM 96 N CYS A 8 -3.200 2.924 -0.493 1.00 0.00 N ATOM 97 CA CYS A 8 -2.435 2.814 0.762 1.00 0.00 C ATOM 98 C CYS A 8 -1.559 4.027 0.964 1.00 0.00 C ATOM 99 O CYS A 8 -1.181 4.627 -0.031 1.00 0.00 O ATOM 100 CB CYS A 8 -1.542 1.588 1.052 1.00 0.00 C ATOM 101 SG CYS A 8 -0.050 1.582 0.018 1.00 0.00 S ATOM 0 H CYS A 8 -2.624 3.115 -1.313 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.270 2.704 1.454 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.256 1.587 2.104 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.110 0.675 0.876 1.00 0.00 H new ATOM 106 N SER A 9 -1.242 4.387 2.233 1.00 0.00 N ATOM 107 CA SER A 9 -0.415 5.560 2.493 1.00 0.00 C ATOM 108 C SER A 9 0.862 5.109 3.173 1.00 0.00 C ATOM 109 O SER A 9 0.791 4.345 4.123 1.00 0.00 O ATOM 110 CB SER A 9 -1.172 6.527 3.438 1.00 0.00 C ATOM 111 OG SER A 9 -0.372 7.706 3.646 1.00 0.00 O ATOM 0 H SER A 9 -1.546 3.885 3.067 1.00 0.00 H new ATOM 0 HA SER A 9 -0.188 6.069 1.556 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.135 6.798 3.006 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.376 6.038 4.391 1.00 0.00 H new ATOM 0 HG SER A 9 -0.847 8.322 4.242 1.00 0.00 H new ATOM 117 N ARG A 10 2.036 5.573 2.679 1.00 0.00 N ATOM 118 CA ARG A 10 3.343 5.127 3.187 1.00 0.00 C ATOM 119 C ARG A 10 3.656 5.435 4.642 1.00 0.00 C ATOM 120 O ARG A 10 4.775 5.152 5.041 1.00 0.00 O ATOM 121 CB ARG A 10 4.459 5.636 2.215 1.00 0.00 C ATOM 122 CG ARG A 10 5.813 4.869 2.232 1.00 0.00 C ATOM 123 CD ARG A 10 6.767 5.410 1.126 1.00 0.00 C ATOM 124 NE ARG A 10 7.893 4.507 0.876 1.00 0.00 N ATOM 125 CZ ARG A 10 8.684 4.592 -0.176 1.00 0.00 C ATOM 126 NH1 ARG A 10 8.580 5.543 -1.078 1.00 0.00 N ATOM 127 NH2 ARG A 10 9.624 3.684 -0.332 1.00 0.00 N ATOM 0 H ARG A 10 2.097 6.259 1.926 1.00 0.00 H new ATOM 0 HA ARG A 10 3.303 4.038 3.199 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.064 5.604 1.199 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.659 6.682 2.447 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.284 4.975 3.209 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.636 3.805 2.077 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.206 5.553 0.202 1.00 0.00 H new ATOM 0 HD3 ARG A 10 7.147 6.388 1.422 1.00 0.00 H new ATOM 0 HE ARG A 10 8.076 3.769 1.556 1.00 0.00 H new ATOM 0 HH11 ARG A 10 7.862 6.261 -0.982 1.00 0.00 H new ATOM 0 HH12 ARG A 10 9.218 5.563 -1.874 1.00 0.00 H new ATOM 0 HH21 ARG A 10 9.729 2.935 0.353 1.00 0.00 H new ATOM 0 HH22 ARG A 10 10.248 3.729 -1.138 1.00 0.00 H new ATOM 141 N ILE A 11 2.724 5.971 5.467 1.00 0.00 N ATOM 142 CA ILE A 11 2.971 6.115 6.903 1.00 0.00 C ATOM 143 C ILE A 11 2.444 4.889 7.617 1.00 0.00 C ATOM 144 O ILE A 11 3.069 4.485 8.587 1.00 0.00 O ATOM 145 CB ILE A 11 2.405 7.434 7.520 1.00 0.00 C ATOM 146 CG1 ILE A 11 0.868 7.620 7.313 1.00 0.00 C ATOM 147 CG2 ILE A 11 3.210 8.646 6.973 1.00 0.00 C ATOM 148 CD1 ILE A 11 0.234 8.705 8.226 1.00 0.00 C ATOM 0 H ILE A 11 1.810 6.303 5.159 1.00 0.00 H new ATOM 0 HA ILE A 11 4.049 6.194 7.043 1.00 0.00 H new ATOM 0 HB ILE A 11 2.533 7.367 8.600 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.681 7.882 6.272 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.369 6.668 7.497 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.817 9.568 7.402 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.260 8.538 7.245 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.119 8.683 5.887 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.835 8.773 8.022 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.387 8.436 9.271 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.704 9.668 8.027 1.00 0.00 H new ATOM 160 N ALA A 12 1.317 4.285 7.176 1.00 0.00 N ATOM 161 CA ALA A 12 0.803 3.087 7.832 1.00 0.00 C ATOM 162 C ALA A 12 0.838 1.980 6.803 1.00 0.00 C ATOM 163 O ALA A 12 0.003 2.010 5.914 1.00 0.00 O ATOM 164 CB ALA A 12 -0.640 3.386 8.308 1.00 0.00 C ATOM 0 H ALA A 12 0.763 4.609 6.383 1.00 0.00 H new ATOM 0 HA ALA A 12 1.390 2.790 8.701 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.050 2.506 8.803 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.627 4.222 9.007 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.261 3.641 7.449 1.00 0.00 H new ATOM 170 N TYR A 13 1.776 1.004 6.900 1.00 0.00 N ATOM 171 CA TYR A 13 1.823 -0.075 5.907 1.00 0.00 C ATOM 172 C TYR A 13 1.378 -1.344 6.609 1.00 0.00 C ATOM 173 O TYR A 13 2.086 -1.827 7.477 1.00 0.00 O ATOM 174 CB TYR A 13 3.277 -0.201 5.333 1.00 0.00 C ATOM 175 CG TYR A 13 3.849 -1.632 5.442 1.00 0.00 C ATOM 176 CD1 TYR A 13 3.626 -2.568 4.427 1.00 0.00 C ATOM 177 CD2 TYR A 13 4.584 -2.014 6.568 1.00 0.00 C ATOM 178 CE1 TYR A 13 4.047 -3.894 4.587 1.00 0.00 C ATOM 179 CE2 TYR A 13 4.975 -3.347 6.740 1.00 0.00 C ATOM 180 CZ TYR A 13 4.676 -4.299 5.768 1.00 0.00 C ATOM 181 OH TYR A 13 5.014 -5.637 5.989 1.00 0.00 O ATOM 0 H TYR A 13 2.483 0.949 7.633 1.00 0.00 H new ATOM 0 HA TYR A 13 1.165 0.123 5.061 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.276 0.105 4.287 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.933 0.488 5.866 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.128 -2.267 3.517 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.852 -1.276 7.310 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.885 -4.608 3.793 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.511 -3.639 7.631 1.00 0.00 H new ATOM 0 HH TYR A 13 5.445 -5.725 6.865 1.00 0.00 H new ATOM 191 N ASN A 14 0.206 -1.920 6.240 1.00 0.00 N ATOM 192 CA ASN A 14 -0.099 -3.319 6.536 1.00 0.00 C ATOM 193 C ASN A 14 -0.529 -3.943 5.226 1.00 0.00 C ATOM 194 O ASN A 14 -1.719 -4.174 5.088 1.00 0.00 O ATOM 195 CB ASN A 14 -1.156 -3.421 7.670 1.00 0.00 C ATOM 196 CG ASN A 14 -1.830 -4.778 7.755 1.00 0.00 C ATOM 197 OD1 ASN A 14 -3.050 -4.820 7.808 1.00 0.00 O ATOM 198 ND2 ASN A 14 -1.086 -5.908 7.771 1.00 0.00 N ATOM 0 H ASN A 14 -0.534 -1.428 5.739 1.00 0.00 H new ATOM 0 HA ASN A 14 0.762 -3.865 6.921 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.675 -3.204 8.624 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.917 -2.656 7.515 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.542 -6.818 7.828 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.069 -5.849 7.726 1.00 0.00 H new ATOM 205 N CYS A 15 0.370 -4.205 4.248 1.00 0.00 N ATOM 206 CA CYS A 15 -0.081 -4.662 2.934 1.00 0.00 C ATOM 207 C CYS A 15 -0.015 -6.163 2.841 1.00 0.00 C ATOM 208 O CYS A 15 0.661 -6.747 3.673 1.00 0.00 O ATOM 209 CB CYS A 15 0.769 -4.109 1.764 1.00 0.00 C ATOM 210 SG CYS A 15 0.564 -2.312 1.625 1.00 0.00 S ATOM 0 H CYS A 15 1.380 -4.108 4.348 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.102 -4.291 2.842 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.820 -4.350 1.924 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.471 -4.588 0.832 1.00 0.00 H new ATOM 215 N CYS A 16 -0.672 -6.804 1.838 1.00 0.00 N ATOM 216 CA CYS A 16 -0.390 -8.230 1.650 1.00 0.00 C ATOM 217 C CYS A 16 1.085 -8.269 1.301 1.00 0.00 C ATOM 218 O CYS A 16 1.879 -8.640 2.153 1.00 0.00 O ATOM 219 CB CYS A 16 -1.195 -9.021 0.571 1.00 0.00 C ATOM 220 SG CYS A 16 -2.239 -10.370 1.232 1.00 0.00 S ATOM 0 H CYS A 16 -1.348 -6.386 1.198 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.695 -8.738 2.565 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.830 -8.322 0.026 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.494 -9.442 -0.149 1.00 0.00 H new ATOM 225 N THR A 17 1.457 -7.902 0.050 1.00 0.00 N ATOM 226 CA THR A 17 2.863 -7.864 -0.342 1.00 0.00 C ATOM 227 C THR A 17 3.168 -6.569 -1.061 1.00 0.00 C ATOM 228 O THR A 17 2.355 -6.199 -1.893 1.00 0.00 O ATOM 229 CB THR A 17 3.183 -9.066 -1.267 1.00 0.00 C ATOM 230 OG1 THR A 17 2.301 -8.995 -2.398 1.00 0.00 O ATOM 231 CG2 THR A 17 2.985 -10.413 -0.522 1.00 0.00 C ATOM 0 H THR A 17 0.804 -7.634 -0.686 1.00 0.00 H new ATOM 0 HA THR A 17 3.481 -7.925 0.554 1.00 0.00 H new ATOM 0 HB THR A 17 4.225 -9.019 -1.585 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.020 -8.066 -2.536 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.217 -11.239 -1.195 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.649 -10.452 0.342 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.950 -10.496 -0.189 1.00 0.00 H new ATOM 239 N GLY A 18 4.313 -5.889 -0.800 1.00 0.00 N ATOM 240 CA GLY A 18 4.761 -4.805 -1.673 1.00 0.00 C ATOM 241 C GLY A 18 5.216 -3.577 -0.922 1.00 0.00 C ATOM 242 O GLY A 18 5.547 -3.687 0.248 1.00 0.00 O ATOM 0 H GLY A 18 4.924 -6.076 -0.005 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.580 -5.165 -2.295 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.948 -4.530 -2.345 1.00 0.00 H new ATOM 246 N SER A 19 5.241 -2.416 -1.623 1.00 0.00 N ATOM 247 CA SER A 19 5.735 -1.159 -1.067 1.00 0.00 C ATOM 248 C SER A 19 4.669 -0.098 -1.215 1.00 0.00 C ATOM 249 O SER A 19 4.040 -0.084 -2.262 1.00 0.00 O ATOM 250 CB SER A 19 7.026 -0.707 -1.792 1.00 0.00 C ATOM 251 OG SER A 19 6.739 -0.530 -3.188 1.00 0.00 O ATOM 0 H SER A 19 4.917 -2.339 -2.587 1.00 0.00 H new ATOM 0 HA SER A 19 5.968 -1.308 -0.013 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.393 0.225 -1.362 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.812 -1.450 -1.660 1.00 0.00 H new ATOM 0 HG SER A 19 5.771 -0.447 -3.315 1.00 0.00 H new ATOM 257 N CYS A 20 4.438 0.782 -0.212 1.00 0.00 N ATOM 258 CA CYS A 20 3.387 1.789 -0.345 1.00 0.00 C ATOM 259 C CYS A 20 3.999 3.003 -0.993 1.00 0.00 C ATOM 260 O CYS A 20 4.959 3.530 -0.460 1.00 0.00 O ATOM 261 CB CYS A 20 2.722 2.154 1.008 1.00 0.00 C ATOM 262 SG CYS A 20 1.389 0.955 1.309 1.00 0.00 S ATOM 0 H CYS A 20 4.953 0.808 0.668 1.00 0.00 H new ATOM 0 HA CYS A 20 2.584 1.383 -0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.454 2.123 1.815 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.324 3.168 0.978 1.00 0.00 H new ATOM 267 N ARG A 21 3.440 3.413 -2.159 1.00 0.00 N ATOM 268 CA ARG A 21 3.887 4.585 -2.903 1.00 0.00 C ATOM 269 C ARG A 21 2.675 5.484 -2.939 1.00 0.00 C ATOM 270 O ARG A 21 1.595 4.923 -2.933 1.00 0.00 O ATOM 271 CB ARG A 21 4.403 4.210 -4.324 1.00 0.00 C ATOM 272 CG ARG A 21 5.255 5.322 -5.014 1.00 0.00 C ATOM 273 CD ARG A 21 4.426 6.375 -5.808 1.00 0.00 C ATOM 274 NE ARG A 21 5.154 7.653 -5.859 1.00 0.00 N ATOM 275 CZ ARG A 21 5.350 8.410 -6.921 1.00 0.00 C ATOM 276 NH1 ARG A 21 4.883 8.158 -8.126 1.00 0.00 N ATOM 277 NH2 ARG A 21 6.066 9.507 -6.769 1.00 0.00 N ATOM 0 H ARG A 21 2.661 2.925 -2.601 1.00 0.00 H new ATOM 0 HA ARG A 21 4.740 5.077 -2.436 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.002 3.302 -4.252 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.548 3.978 -4.959 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.840 5.838 -4.253 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.964 4.849 -5.694 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.237 6.014 -6.819 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.455 6.519 -5.334 1.00 0.00 H new ATOM 0 HE ARG A 21 5.549 7.989 -4.980 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.322 7.322 -8.291 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.082 8.798 -8.894 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.447 9.745 -5.853 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.239 10.118 -7.567 1.00 0.00 H new ATOM 291 N SER A 22 2.807 6.826 -2.922 1.00 0.00 N ATOM 292 CA SER A 22 1.683 7.738 -2.695 1.00 0.00 C ATOM 293 C SER A 22 0.406 7.332 -3.410 1.00 0.00 C ATOM 294 O SER A 22 0.093 7.862 -4.464 1.00 0.00 O ATOM 295 CB SER A 22 2.100 9.151 -3.208 1.00 0.00 C ATOM 296 OG SER A 22 0.999 10.076 -3.194 1.00 0.00 O ATOM 0 H SER A 22 3.698 7.301 -3.066 1.00 0.00 H new ATOM 0 HA SER A 22 1.466 7.720 -1.627 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.907 9.539 -2.586 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.491 9.068 -4.222 1.00 0.00 H new ATOM 0 HG SER A 22 1.301 10.949 -3.521 1.00 0.00 H new ATOM 302 N GLY A 23 -0.343 6.372 -2.810 1.00 0.00 N ATOM 303 CA GLY A 23 -1.624 5.912 -3.350 1.00 0.00 C ATOM 304 C GLY A 23 -1.683 4.455 -3.764 1.00 0.00 C ATOM 305 O GLY A 23 -2.790 3.959 -3.883 1.00 0.00 O ATOM 0 H GLY A 23 -0.069 5.905 -1.945 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.396 6.088 -2.601 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.873 6.526 -4.216 1.00 0.00 H new ATOM 309 N LYS A 24 -0.561 3.741 -4.005 1.00 0.00 N ATOM 310 CA LYS A 24 -0.621 2.352 -4.472 1.00 0.00 C ATOM 311 C LYS A 24 -0.005 1.448 -3.429 1.00 0.00 C ATOM 312 O LYS A 24 1.045 1.849 -2.953 1.00 0.00 O ATOM 313 CB LYS A 24 0.265 2.230 -5.760 1.00 0.00 C ATOM 314 CG LYS A 24 -0.483 1.758 -7.037 1.00 0.00 C ATOM 315 CD LYS A 24 -1.483 2.818 -7.572 1.00 0.00 C ATOM 316 CE LYS A 24 -2.091 2.422 -8.949 1.00 0.00 C ATOM 317 NZ LYS A 24 -1.104 2.423 -10.059 1.00 0.00 N ATOM 0 H LYS A 24 0.384 4.105 -3.883 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.658 2.075 -4.663 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.719 3.200 -5.962 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.079 1.534 -5.557 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.245 1.526 -7.815 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.020 0.835 -6.818 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.287 2.952 -6.848 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.975 3.778 -7.665 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.534 1.429 -8.869 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.899 3.112 -9.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.592 2.234 -10.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.637 3.351 -10.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.391 1.685 -9.890 1.00 0.00 H new ATOM 331 N CYS A 25 -0.558 0.244 -3.110 1.00 0.00 N ATOM 332 CA CYS A 25 0.292 -0.800 -2.514 1.00 0.00 C ATOM 333 C CYS A 25 0.598 -1.834 -3.562 1.00 0.00 C ATOM 334 O CYS A 25 0.089 -1.772 -4.673 1.00 0.00 O ATOM 335 CB CYS A 25 -0.210 -1.521 -1.229 1.00 0.00 C ATOM 336 SG CYS A 25 1.274 -1.957 -0.242 1.00 0.00 S ATOM 0 H CYS A 25 -1.536 -0.010 -3.250 1.00 0.00 H new ATOM 0 HA CYS A 25 1.165 -0.246 -2.168 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.875 -0.873 -0.659 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.778 -2.415 -1.486 1.00 0.00 H new TER 341 CYS A 25