USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 164 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 14:sc= 0.366 USER MOD Single : A 13 TYR OH : rot -162:sc= 0.162 USER MOD Single : A 14 ASN : amide:sc= -0.104 X(o=-0.1,f=-0.1) USER MOD Single : A 16 CYS SG : 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= 0.44 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 11 N LYS A 2 -4.421 -7.720 2.302 1.00 0.00 N ATOM 12 CA LYS A 2 -4.531 -6.435 1.599 1.00 0.00 C ATOM 13 C LYS A 2 -4.154 -6.611 0.149 1.00 0.00 C ATOM 14 O LYS A 2 -3.372 -7.496 -0.148 1.00 0.00 O ATOM 15 CB LYS A 2 -3.514 -5.403 2.183 1.00 0.00 C ATOM 16 CG LYS A 2 -4.125 -4.530 3.308 1.00 0.00 C ATOM 17 CD LYS A 2 -4.898 -3.306 2.747 1.00 0.00 C ATOM 18 CE LYS A 2 -4.014 -2.354 1.884 1.00 0.00 C ATOM 19 NZ LYS A 2 -4.458 -0.944 2.004 1.00 0.00 N ATOM 0 HA LYS A 2 -5.558 -6.087 1.713 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.646 -5.935 2.573 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.158 -4.757 1.381 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.799 -5.138 3.911 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.330 -4.184 3.969 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.734 -3.660 2.143 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.322 -2.742 3.578 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.974 -2.437 2.198 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.057 -2.663 0.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.850 -0.337 1.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.443 -0.862 1.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.393 -0.643 2.997 1.00 0.00 H new ATOM 33 N ALA A 3 -4.686 -5.778 -0.778 1.00 0.00 N ATOM 34 CA ALA A 3 -4.448 -6.037 -2.194 1.00 0.00 C ATOM 35 C ALA A 3 -3.551 -4.940 -2.722 1.00 0.00 C ATOM 36 O ALA A 3 -3.887 -3.773 -2.620 1.00 0.00 O ATOM 37 CB ALA A 3 -5.784 -6.173 -2.973 1.00 0.00 C ATOM 0 H ALA A 3 -5.257 -4.958 -0.572 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.943 -6.993 -2.334 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.574 -6.366 -4.025 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -6.363 -7.000 -2.561 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.355 -5.249 -2.880 1.00 0.00 H new ATOM 43 N ALA A 4 -2.376 -5.284 -3.290 1.00 0.00 N ATOM 44 CA ALA A 4 -1.557 -4.273 -3.947 1.00 0.00 C ATOM 45 C ALA A 4 -2.438 -3.546 -4.943 1.00 0.00 C ATOM 46 O ALA A 4 -3.192 -4.213 -5.634 1.00 0.00 O ATOM 47 CB ALA A 4 -0.347 -4.883 -4.701 1.00 0.00 C ATOM 0 H ALA A 4 -1.991 -6.228 -3.302 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.157 -3.604 -3.184 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.228 -4.086 -5.171 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.287 -5.421 -3.996 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.705 -5.572 -5.466 1.00 0.00 H new ATOM 53 N GLY A 5 -2.390 -2.192 -4.989 1.00 0.00 N ATOM 54 CA GLY A 5 -3.371 -1.413 -5.747 1.00 0.00 C ATOM 55 C GLY A 5 -4.340 -0.632 -4.878 1.00 0.00 C ATOM 56 O GLY A 5 -5.061 0.166 -5.457 1.00 0.00 O ATOM 0 H GLY A 5 -1.685 -1.631 -4.511 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.843 -0.718 -6.400 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.937 -2.087 -6.390 1.00 0.00 H new ATOM 60 N LYS A 6 -4.408 -0.808 -3.533 1.00 0.00 N ATOM 61 CA LYS A 6 -5.478 -0.191 -2.728 1.00 0.00 C ATOM 62 C LYS A 6 -4.979 1.024 -1.968 1.00 0.00 C ATOM 63 O LYS A 6 -3.773 1.125 -1.810 1.00 0.00 O ATOM 64 CB LYS A 6 -5.968 -1.239 -1.678 1.00 0.00 C ATOM 65 CG LYS A 6 -6.740 -2.459 -2.262 1.00 0.00 C ATOM 66 CD LYS A 6 -7.939 -2.117 -3.191 1.00 0.00 C ATOM 67 CE LYS A 6 -7.568 -2.178 -4.705 1.00 0.00 C ATOM 68 NZ LYS A 6 -8.390 -1.276 -5.541 1.00 0.00 N ATOM 0 H LYS A 6 -3.743 -1.364 -2.996 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.276 0.120 -3.403 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.103 -1.608 -1.127 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.612 -0.733 -0.959 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.037 -3.077 -2.820 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.108 -3.064 -1.433 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.755 -2.812 -2.993 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.305 -1.119 -2.951 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.516 -1.918 -4.826 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.686 -3.201 -5.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.097 -1.361 -6.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.393 -1.538 -5.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.259 -0.294 -5.224 1.00 0.00 H new ATOM 82 N PRO A 7 -5.838 1.979 -1.501 1.00 0.00 N ATOM 83 CA PRO A 7 -5.334 3.209 -0.895 1.00 0.00 C ATOM 84 C PRO A 7 -4.382 3.010 0.267 1.00 0.00 C ATOM 85 O PRO A 7 -4.819 2.536 1.304 1.00 0.00 O ATOM 86 CB PRO A 7 -6.656 3.905 -0.470 1.00 0.00 C ATOM 87 CG PRO A 7 -7.702 2.769 -0.466 1.00 0.00 C ATOM 88 CD PRO A 7 -7.285 1.913 -1.682 1.00 0.00 C ATOM 0 HA PRO A 7 -4.712 3.784 -1.580 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.565 4.365 0.514 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.931 4.696 -1.167 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.673 2.196 0.461 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.717 3.153 -0.571 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.672 0.895 -1.636 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.613 2.337 -2.631 1.00 0.00 H new ATOM 96 N CYS A 8 -3.085 3.375 0.086 1.00 0.00 N ATOM 97 CA CYS A 8 -2.063 3.270 1.130 1.00 0.00 C ATOM 98 C CYS A 8 -1.305 4.562 1.319 1.00 0.00 C ATOM 99 O CYS A 8 -1.213 5.314 0.361 1.00 0.00 O ATOM 100 CB CYS A 8 -0.998 2.183 0.896 1.00 0.00 C ATOM 101 SG CYS A 8 0.093 2.680 -0.468 1.00 0.00 S ATOM 0 H CYS A 8 -2.731 3.750 -0.794 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.652 3.007 2.008 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.415 2.030 1.804 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.479 1.233 0.662 1.00 0.00 H new ATOM 106 N SER A 9 -0.758 4.812 2.531 1.00 0.00 N ATOM 107 CA SER A 9 0.196 5.909 2.700 1.00 0.00 C ATOM 108 C SER A 9 1.424 5.337 3.377 1.00 0.00 C ATOM 109 O SER A 9 1.254 4.709 4.410 1.00 0.00 O ATOM 110 CB SER A 9 -0.388 7.052 3.572 1.00 0.00 C ATOM 111 OG SER A 9 -0.633 6.641 4.928 1.00 0.00 O ATOM 0 H SER A 9 -0.959 4.281 3.378 1.00 0.00 H new ATOM 0 HA SER A 9 0.433 6.335 1.725 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.303 7.895 3.571 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.320 7.403 3.128 1.00 0.00 H new ATOM 0 HG SER A 9 -0.180 5.789 5.099 1.00 0.00 H new ATOM 117 N ARG A 10 2.658 5.529 2.841 1.00 0.00 N ATOM 118 CA ARG A 10 3.848 4.913 3.443 1.00 0.00 C ATOM 119 C ARG A 10 4.149 5.304 4.878 1.00 0.00 C ATOM 120 O ARG A 10 5.151 4.827 5.388 1.00 0.00 O ATOM 121 CB ARG A 10 5.142 5.120 2.592 1.00 0.00 C ATOM 122 CG ARG A 10 6.186 3.967 2.742 1.00 0.00 C ATOM 123 CD ARG A 10 7.640 4.503 2.832 1.00 0.00 C ATOM 124 NE ARG A 10 7.973 5.422 1.740 1.00 0.00 N ATOM 125 CZ ARG A 10 8.328 5.046 0.528 1.00 0.00 C ATOM 126 NH1 ARG A 10 8.393 3.789 0.147 1.00 0.00 N ATOM 127 NH2 ARG A 10 8.636 5.975 -0.349 1.00 0.00 N ATOM 0 H ARG A 10 2.843 6.094 2.012 1.00 0.00 H new ATOM 0 HA ARG A 10 3.566 3.860 3.454 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.864 5.212 1.542 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.610 6.061 2.882 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.958 3.387 3.636 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.102 3.290 1.892 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.776 5.014 3.785 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.334 3.663 2.819 1.00 0.00 H new ATOM 0 HE ARG A 10 7.927 6.423 1.932 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.162 3.044 0.804 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.675 3.559 -0.806 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.597 6.959 -0.084 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.914 5.712 -1.294 1.00 0.00 H new ATOM 141 N ILE A 11 3.321 6.118 5.572 1.00 0.00 N ATOM 142 CA ILE A 11 3.527 6.363 6.997 1.00 0.00 C ATOM 143 C ILE A 11 2.716 5.328 7.753 1.00 0.00 C ATOM 144 O ILE A 11 3.210 4.864 8.769 1.00 0.00 O ATOM 145 CB ILE A 11 3.224 7.835 7.438 1.00 0.00 C ATOM 146 CG1 ILE A 11 1.804 8.350 7.038 1.00 0.00 C ATOM 147 CG2 ILE A 11 4.339 8.781 6.904 1.00 0.00 C ATOM 148 CD1 ILE A 11 1.381 9.663 7.752 1.00 0.00 C ATOM 0 H ILE A 11 2.521 6.604 5.167 1.00 0.00 H new ATOM 0 HA ILE A 11 4.585 6.254 7.235 1.00 0.00 H new ATOM 0 HB ILE A 11 3.223 7.838 8.528 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.778 8.511 5.960 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.072 7.575 7.263 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.126 9.805 7.212 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.303 8.473 7.310 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.370 8.729 5.816 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.384 9.953 7.420 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.372 9.504 8.830 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.089 10.455 7.508 1.00 0.00 H new ATOM 160 N ALA A 12 1.492 4.948 7.310 1.00 0.00 N ATOM 161 CA ALA A 12 0.696 3.954 8.030 1.00 0.00 C ATOM 162 C ALA A 12 0.225 2.844 7.111 1.00 0.00 C ATOM 163 O ALA A 12 -0.969 2.795 6.863 1.00 0.00 O ATOM 164 CB ALA A 12 -0.475 4.749 8.662 1.00 0.00 C ATOM 0 H ALA A 12 1.049 5.316 6.468 1.00 0.00 H new ATOM 0 HA ALA A 12 1.276 3.442 8.798 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.118 4.068 9.220 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.078 5.508 9.336 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.054 5.231 7.875 1.00 0.00 H new ATOM 170 N TYR A 13 1.115 1.959 6.588 1.00 0.00 N ATOM 171 CA TYR A 13 0.680 0.889 5.679 1.00 0.00 C ATOM 172 C TYR A 13 1.160 -0.496 6.059 1.00 0.00 C ATOM 173 O TYR A 13 2.330 -0.608 6.391 1.00 0.00 O ATOM 174 CB TYR A 13 1.155 1.137 4.221 1.00 0.00 C ATOM 175 CG TYR A 13 2.478 0.417 3.915 1.00 0.00 C ATOM 176 CD1 TYR A 13 3.707 0.952 4.312 1.00 0.00 C ATOM 177 CD2 TYR A 13 2.451 -0.811 3.246 1.00 0.00 C ATOM 178 CE1 TYR A 13 4.890 0.262 4.033 1.00 0.00 C ATOM 179 CE2 TYR A 13 3.634 -1.488 2.945 1.00 0.00 C ATOM 180 CZ TYR A 13 4.862 -0.969 3.373 1.00 0.00 C ATOM 181 OH TYR A 13 6.062 -1.653 3.158 1.00 0.00 O ATOM 0 H TYR A 13 2.116 1.972 6.781 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.406 0.921 5.761 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.387 0.795 3.527 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.279 2.208 4.057 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.742 1.897 4.834 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.503 -1.241 2.959 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.838 0.686 4.331 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.602 -2.410 2.383 1.00 0.00 H new ATOM 0 HH TYR A 13 5.935 -2.322 2.453 1.00 0.00 H new ATOM 191 N ASN A 14 0.328 -1.564 5.986 1.00 0.00 N ATOM 192 CA ASN A 14 0.862 -2.901 5.706 1.00 0.00 C ATOM 193 C ASN A 14 0.230 -3.378 4.409 1.00 0.00 C ATOM 194 O ASN A 14 -0.981 -3.253 4.336 1.00 0.00 O ATOM 195 CB ASN A 14 0.638 -3.868 6.897 1.00 0.00 C ATOM 196 CG ASN A 14 -0.811 -4.267 7.039 1.00 0.00 C ATOM 197 OD1 ASN A 14 -1.579 -3.490 7.585 1.00 0.00 O ATOM 198 ND2 ASN A 14 -1.217 -5.466 6.560 1.00 0.00 N ATOM 0 H ASN A 14 -0.683 -1.521 6.114 1.00 0.00 H new ATOM 0 HA ASN A 14 1.945 -2.871 5.582 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.248 -4.761 6.758 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.975 -3.392 7.818 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.194 -5.747 6.649 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.546 -6.089 6.110 1.00 0.00 H new ATOM 205 N CYS A 15 0.956 -3.917 3.395 1.00 0.00 N ATOM 206 CA CYS A 15 0.295 -4.516 2.228 1.00 0.00 C ATOM 207 C CYS A 15 0.355 -6.013 2.444 1.00 0.00 C ATOM 208 O CYS A 15 1.091 -6.425 3.328 1.00 0.00 O ATOM 209 CB CYS A 15 1.010 -4.216 0.879 1.00 0.00 C ATOM 210 SG CYS A 15 1.245 -2.448 0.489 1.00 0.00 S ATOM 0 H CYS A 15 1.975 -3.945 3.369 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.711 -4.104 2.154 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.986 -4.700 0.890 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.436 -4.674 0.074 1.00 0.00 H new ATOM 215 N CYS A 16 -0.363 -6.865 1.672 1.00 0.00 N ATOM 216 CA CYS A 16 -0.153 -8.304 1.859 1.00 0.00 C ATOM 217 C CYS A 16 1.284 -8.569 1.482 1.00 0.00 C ATOM 218 O CYS A 16 2.022 -9.077 2.312 1.00 0.00 O ATOM 219 CB CYS A 16 -1.154 -9.163 1.057 1.00 0.00 C ATOM 220 SG CYS A 16 -1.373 -10.875 1.633 1.00 0.00 S ATOM 0 H CYS A 16 -1.046 -6.598 0.963 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.338 -8.592 2.894 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.125 -8.667 1.075 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.829 -9.189 0.017 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.239 -11.480 0.875 1.00 0.00 H new ATOM 225 N THR A 17 1.690 -8.200 0.243 1.00 0.00 N ATOM 226 CA THR A 17 3.102 -8.206 -0.127 1.00 0.00 C ATOM 227 C THR A 17 3.454 -6.886 -0.782 1.00 0.00 C ATOM 228 O THR A 17 2.825 -6.609 -1.791 1.00 0.00 O ATOM 229 CB THR A 17 3.376 -9.394 -1.090 1.00 0.00 C ATOM 230 OG1 THR A 17 2.912 -10.625 -0.509 1.00 0.00 O ATOM 231 CG2 THR A 17 4.879 -9.502 -1.463 1.00 0.00 C ATOM 0 H THR A 17 1.059 -7.900 -0.500 1.00 0.00 H new ATOM 0 HA THR A 17 3.723 -8.329 0.760 1.00 0.00 H new ATOM 0 HB THR A 17 2.825 -9.205 -2.011 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.089 -11.365 -1.126 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.027 -10.345 -2.138 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.199 -8.583 -1.955 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.468 -9.653 -0.559 1.00 0.00 H new ATOM 239 N GLY A 18 4.435 -6.086 -0.290 1.00 0.00 N ATOM 240 CA GLY A 18 4.965 -4.978 -1.084 1.00 0.00 C ATOM 241 C GLY A 18 5.218 -3.687 -0.336 1.00 0.00 C ATOM 242 O GLY A 18 5.393 -3.718 0.872 1.00 0.00 O ATOM 0 H GLY A 18 4.858 -6.193 0.632 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.901 -5.300 -1.541 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.268 -4.773 -1.896 1.00 0.00 H new ATOM 246 N SER A 19 5.269 -2.564 -1.098 1.00 0.00 N ATOM 247 CA SER A 19 5.691 -1.257 -0.595 1.00 0.00 C ATOM 248 C SER A 19 4.644 -0.216 -0.910 1.00 0.00 C ATOM 249 O SER A 19 4.014 -0.352 -1.947 1.00 0.00 O ATOM 250 CB SER A 19 7.050 -0.835 -1.202 1.00 0.00 C ATOM 251 OG SER A 19 8.027 -1.832 -0.861 1.00 0.00 O ATOM 0 H SER A 19 5.014 -2.554 -2.085 1.00 0.00 H new ATOM 0 HA SER A 19 5.809 -1.336 0.486 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.968 -0.738 -2.285 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.352 0.139 -0.817 1.00 0.00 H new ATOM 0 HG SER A 19 8.896 -1.582 -1.239 1.00 0.00 H new ATOM 257 N CYS A 20 4.417 0.810 -0.056 1.00 0.00 N ATOM 258 CA CYS A 20 3.345 1.756 -0.346 1.00 0.00 C ATOM 259 C CYS A 20 3.871 2.790 -1.321 1.00 0.00 C ATOM 260 O CYS A 20 4.912 3.383 -1.085 1.00 0.00 O ATOM 261 CB CYS A 20 2.807 2.495 0.897 1.00 0.00 C ATOM 262 SG CYS A 20 1.562 3.750 0.439 1.00 0.00 S ATOM 0 H CYS A 20 4.943 0.990 0.800 1.00 0.00 H new ATOM 0 HA CYS A 20 2.517 1.177 -0.754 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.364 1.776 1.586 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.633 2.974 1.423 1.00 0.00 H new ATOM 267 N ARG A 21 3.125 2.961 -2.437 1.00 0.00 N ATOM 268 CA ARG A 21 3.480 3.819 -3.564 1.00 0.00 C ATOM 269 C ARG A 21 2.444 4.915 -3.609 1.00 0.00 C ATOM 270 O ARG A 21 1.375 4.672 -3.077 1.00 0.00 O ATOM 271 CB ARG A 21 3.480 3.075 -4.930 1.00 0.00 C ATOM 272 CG ARG A 21 4.753 2.215 -5.180 1.00 0.00 C ATOM 273 CD ARG A 21 6.025 3.047 -5.524 1.00 0.00 C ATOM 274 NE ARG A 21 5.891 3.832 -6.756 1.00 0.00 N ATOM 275 CZ ARG A 21 6.768 4.733 -7.150 1.00 0.00 C ATOM 276 NH1 ARG A 21 7.883 4.981 -6.502 1.00 0.00 N ATOM 277 NH2 ARG A 21 6.522 5.418 -8.245 1.00 0.00 N ATOM 0 H ARG A 21 2.233 2.485 -2.571 1.00 0.00 H new ATOM 0 HA ARG A 21 4.494 4.189 -3.415 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.602 2.431 -4.982 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.385 3.808 -5.732 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.953 1.615 -4.292 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.555 1.520 -5.996 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.245 3.720 -4.695 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.876 2.373 -5.622 1.00 0.00 H new ATOM 0 HE ARG A 21 5.071 3.671 -7.342 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.104 4.465 -5.650 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.529 5.690 -6.850 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.665 5.247 -8.772 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.188 6.120 -8.568 1.00 0.00 H new ATOM 291 N SER A 22 2.770 6.104 -4.169 1.00 0.00 N ATOM 292 CA SER A 22 1.920 7.297 -4.099 1.00 0.00 C ATOM 293 C SER A 22 0.456 7.001 -4.363 1.00 0.00 C ATOM 294 O SER A 22 -0.051 7.262 -5.442 1.00 0.00 O ATOM 295 CB SER A 22 2.408 8.315 -5.174 1.00 0.00 C ATOM 296 OG SER A 22 1.522 9.439 -5.300 1.00 0.00 O ATOM 0 H SER A 22 3.638 6.254 -4.684 1.00 0.00 H new ATOM 0 HA SER A 22 2.001 7.692 -3.086 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.405 8.668 -4.911 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.492 7.811 -6.137 1.00 0.00 H new ATOM 0 HG SER A 22 0.639 9.129 -5.592 1.00 0.00 H new ATOM 302 N GLY A 23 -0.226 6.439 -3.336 1.00 0.00 N ATOM 303 CA GLY A 23 -1.647 6.123 -3.428 1.00 0.00 C ATOM 304 C GLY A 23 -1.931 4.641 -3.486 1.00 0.00 C ATOM 305 O GLY A 23 -3.059 4.289 -3.183 1.00 0.00 O ATOM 0 H GLY A 23 0.198 6.200 -2.439 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.163 6.551 -2.568 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.060 6.599 -4.317 1.00 0.00 H new ATOM 309 N LYS A 24 -0.984 3.759 -3.890 1.00 0.00 N ATOM 310 CA LYS A 24 -1.305 2.344 -4.104 1.00 0.00 C ATOM 311 C LYS A 24 -0.481 1.436 -3.220 1.00 0.00 C ATOM 312 O LYS A 24 0.680 1.744 -3.015 1.00 0.00 O ATOM 313 CB LYS A 24 -0.980 1.985 -5.576 1.00 0.00 C ATOM 314 CG LYS A 24 -1.713 2.942 -6.550 1.00 0.00 C ATOM 315 CD LYS A 24 -1.398 2.574 -8.024 1.00 0.00 C ATOM 316 CE LYS A 24 -1.967 3.601 -9.042 1.00 0.00 C ATOM 317 NZ LYS A 24 -1.243 4.896 -9.049 1.00 0.00 N ATOM 0 H LYS A 24 -0.011 4.006 -4.069 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.359 2.201 -3.867 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.096 2.045 -5.741 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.277 0.956 -5.778 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.788 2.889 -6.379 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.409 3.970 -6.354 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.318 2.504 -8.152 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.809 1.588 -8.242 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.929 3.168 -10.042 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.017 3.783 -8.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.675 5.531 -9.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.300 5.331 -8.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.246 4.735 -9.296 1.00 0.00 H new ATOM 331 N CYS A 25 -1.039 0.307 -2.722 1.00 0.00 N ATOM 332 CA CYS A 25 -0.317 -0.556 -1.782 1.00 0.00 C ATOM 333 C CYS A 25 0.445 -1.601 -2.549 1.00 0.00 C ATOM 334 O CYS A 25 0.473 -1.581 -3.767 1.00 0.00 O ATOM 335 CB CYS A 25 -1.288 -1.296 -0.809 1.00 0.00 C ATOM 336 SG CYS A 25 -0.560 -1.589 0.848 1.00 0.00 S ATOM 0 H CYS A 25 -1.977 -0.017 -2.958 1.00 0.00 H new ATOM 0 HA CYS A 25 0.350 0.081 -1.202 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.200 -0.710 -0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.574 -2.252 -1.248 1.00 0.00 H new