USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 182 hydrogens (2 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+ -142:sc= 0.684 (180deg=0.0846) USER MOD Single : A 2 LYS NZ :NH3+ 179:sc= 0 (180deg=-2.94e-05) USER MOD Single : A 4 LYS NZ :NH3+ 151:sc= -1.47 (180deg=-2.43) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.992 F(o=-2.1,f=-0.99) USER MOD Single : A 7 SER OG : rot 32:sc= 0.455 USER MOD Single : A 10 LYS NZ :NH3+ -102:sc= -0.0164 (180deg=-0.29) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -93:sc= 1.13 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.00726 USER MOD Single : A 19 SER OG : rot -124:sc= 0.535 USER MOD Single : A 23 SER OG : rot -61:sc= 1.22 USER MOD Single : A 25 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.162) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.715 -1.114 8.056 1.00 0.00 N ATOM 2 CA CYS A 1 10.361 -0.637 7.656 1.00 0.00 C ATOM 3 C CYS A 1 10.463 0.756 7.008 1.00 0.00 C ATOM 4 O CYS A 1 11.499 1.391 7.069 1.00 0.00 O ATOM 5 CB CYS A 1 9.467 -0.581 8.893 1.00 0.00 C ATOM 6 SG CYS A 1 10.212 -0.087 10.469 1.00 0.00 S ATOM 0 H1 CYS A 1 11.790 -2.136 7.878 1.00 0.00 H new ATOM 0 H2 CYS A 1 12.438 -0.612 7.501 1.00 0.00 H new ATOM 0 H3 CYS A 1 11.864 -0.927 9.068 1.00 0.00 H new ATOM 0 HA CYS A 1 9.930 -1.325 6.928 1.00 0.00 H new ATOM 0 HB2 CYS A 1 8.649 0.108 8.681 1.00 0.00 H new ATOM 0 HB3 CYS A 1 9.025 -1.568 9.029 1.00 0.00 H new ATOM 13 N LYS A 2 9.383 1.197 6.406 1.00 0.00 N ATOM 14 CA LYS A 2 9.345 2.520 5.734 1.00 0.00 C ATOM 15 C LYS A 2 9.162 3.677 6.725 1.00 0.00 C ATOM 16 O LYS A 2 8.928 3.460 7.896 1.00 0.00 O ATOM 17 CB LYS A 2 8.197 2.474 4.723 1.00 0.00 C ATOM 18 CG LYS A 2 8.499 1.483 3.580 1.00 0.00 C ATOM 19 CD LYS A 2 8.836 0.047 4.020 1.00 0.00 C ATOM 20 CE LYS A 2 8.635 -0.925 2.842 1.00 0.00 C ATOM 21 NZ LYS A 2 9.691 -0.707 1.814 1.00 0.00 N ATOM 0 H LYS A 2 8.508 0.675 6.356 1.00 0.00 H new ATOM 0 HA LYS A 2 10.298 2.709 5.239 1.00 0.00 H new ATOM 0 HB2 LYS A 2 7.276 2.181 5.228 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.032 3.469 4.311 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.636 1.448 2.916 1.00 0.00 H new ATOM 0 HG3 LYS A 2 9.334 1.871 2.997 1.00 0.00 H new ATOM 0 HD2 LYS A 2 9.867 -0.002 4.371 1.00 0.00 H new ATOM 0 HD3 LYS A 2 8.200 -0.245 4.856 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.671 -1.954 3.199 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.650 -0.775 2.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.557 -1.378 1.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.627 0.265 1.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 10.627 -0.856 2.241 1.00 0.00 H new ATOM 35 N LEU A 3 9.279 4.876 6.216 1.00 0.00 N ATOM 36 CA LEU A 3 9.131 6.109 7.033 1.00 0.00 C ATOM 37 C LEU A 3 7.878 6.853 6.539 1.00 0.00 C ATOM 38 O LEU A 3 7.448 6.647 5.421 1.00 0.00 O ATOM 39 CB LEU A 3 10.439 6.915 6.831 1.00 0.00 C ATOM 40 CG LEU A 3 10.643 8.056 7.862 1.00 0.00 C ATOM 41 CD1 LEU A 3 9.828 9.299 7.453 1.00 0.00 C ATOM 42 CD2 LEU A 3 10.279 7.590 9.287 1.00 0.00 C ATOM 0 H LEU A 3 9.478 5.052 5.231 1.00 0.00 H new ATOM 0 HA LEU A 3 8.993 5.924 8.098 1.00 0.00 H new ATOM 0 HB2 LEU A 3 11.287 6.232 6.888 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.440 7.341 5.828 1.00 0.00 H new ATOM 0 HG LEU A 3 11.698 8.328 7.869 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.981 10.092 8.186 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.157 9.643 6.472 1.00 0.00 H new ATOM 0 HD13 LEU A 3 8.769 9.043 7.411 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.432 8.410 9.988 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.234 7.280 9.313 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.914 6.749 9.568 1.00 0.00 H new ATOM 54 N LYS A 4 7.318 7.693 7.376 1.00 0.00 N ATOM 55 CA LYS A 4 6.094 8.468 6.986 1.00 0.00 C ATOM 56 C LYS A 4 6.407 9.280 5.717 1.00 0.00 C ATOM 57 O LYS A 4 7.380 10.010 5.684 1.00 0.00 O ATOM 58 CB LYS A 4 5.715 9.402 8.155 1.00 0.00 C ATOM 59 CG LYS A 4 4.273 9.949 7.971 1.00 0.00 C ATOM 60 CD LYS A 4 4.289 11.294 7.199 1.00 0.00 C ATOM 61 CE LYS A 4 2.975 11.451 6.413 1.00 0.00 C ATOM 62 NZ LYS A 4 2.995 12.720 5.632 1.00 0.00 N ATOM 0 H LYS A 4 7.658 7.877 8.320 1.00 0.00 H new ATOM 0 HA LYS A 4 5.257 7.801 6.778 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.787 8.861 9.098 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.420 10.231 8.209 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.669 9.221 7.429 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.805 10.089 8.945 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.410 12.124 7.895 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.139 11.324 6.517 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.840 10.603 5.741 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.129 11.451 7.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.409 12.612 4.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.617 13.493 6.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.973 12.941 5.355 1.00 0.00 H new ATOM 76 N GLY A 5 5.580 9.134 4.713 1.00 0.00 N ATOM 77 CA GLY A 5 5.806 9.882 3.433 1.00 0.00 C ATOM 78 C GLY A 5 6.590 9.031 2.420 1.00 0.00 C ATOM 79 O GLY A 5 6.989 9.527 1.385 1.00 0.00 O ATOM 0 H GLY A 5 4.758 8.530 4.722 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.847 10.170 3.004 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.353 10.802 3.639 1.00 0.00 H new ATOM 83 N GLN A 6 6.784 7.778 2.755 1.00 0.00 N ATOM 84 CA GLN A 6 7.533 6.827 1.872 1.00 0.00 C ATOM 85 C GLN A 6 6.566 5.937 1.076 1.00 0.00 C ATOM 86 O GLN A 6 5.461 5.669 1.508 1.00 0.00 O ATOM 87 CB GLN A 6 8.448 5.980 2.772 1.00 0.00 C ATOM 88 CG GLN A 6 9.554 5.285 1.949 1.00 0.00 C ATOM 89 CD GLN A 6 10.608 4.685 2.896 1.00 0.00 C ATOM 90 OE1 GLN A 6 11.089 5.410 3.871 1.00 0.00 O flip ATOM 91 NE2 GLN A 6 11.008 3.546 2.758 1.00 0.00 N flip ATOM 0 H GLN A 6 6.446 7.365 3.624 1.00 0.00 H new ATOM 0 HA GLN A 6 8.127 7.378 1.142 1.00 0.00 H new ATOM 0 HB2 GLN A 6 8.902 6.615 3.533 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.855 5.230 3.295 1.00 0.00 H new ATOM 0 HG2 GLN A 6 9.120 4.501 1.329 1.00 0.00 H new ATOM 0 HG3 GLN A 6 10.023 6.002 1.275 1.00 0.00 H new ATOM 0 HE21 GLN A 6 10.644 2.966 2.003 1.00 0.00 H new ATOM 0 HE22 GLN A 6 11.708 3.170 3.398 1.00 0.00 H new ATOM 100 N SER A 7 7.032 5.509 -0.070 1.00 0.00 N ATOM 101 CA SER A 7 6.232 4.636 -0.977 1.00 0.00 C ATOM 102 C SER A 7 5.858 3.285 -0.342 1.00 0.00 C ATOM 103 O SER A 7 6.714 2.533 0.083 1.00 0.00 O ATOM 104 CB SER A 7 7.055 4.417 -2.257 1.00 0.00 C ATOM 105 OG SER A 7 8.303 3.901 -1.815 1.00 0.00 O ATOM 0 H SER A 7 7.962 5.737 -0.423 1.00 0.00 H new ATOM 0 HA SER A 7 5.286 5.133 -1.192 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.557 3.720 -2.931 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.187 5.350 -2.805 1.00 0.00 H new ATOM 0 HG SER A 7 8.167 3.361 -1.009 1.00 0.00 H new ATOM 111 N CYS A 8 4.573 3.035 -0.297 1.00 0.00 N ATOM 112 CA CYS A 8 4.034 1.767 0.284 1.00 0.00 C ATOM 113 C CYS A 8 2.602 1.514 -0.228 1.00 0.00 C ATOM 114 O CYS A 8 2.115 2.227 -1.085 1.00 0.00 O ATOM 115 CB CYS A 8 4.034 1.902 1.801 1.00 0.00 C ATOM 116 SG CYS A 8 3.366 3.449 2.457 1.00 0.00 S ATOM 0 H CYS A 8 3.858 3.673 -0.647 1.00 0.00 H new ATOM 0 HA CYS A 8 4.655 0.923 -0.017 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.461 1.075 2.220 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.059 1.792 2.156 1.00 0.00 H new ATOM 121 N ARG A 9 1.981 0.500 0.326 1.00 0.00 N ATOM 122 CA ARG A 9 0.583 0.116 -0.054 1.00 0.00 C ATOM 123 C ARG A 9 -0.263 -0.032 1.219 1.00 0.00 C ATOM 124 O ARG A 9 0.196 -0.565 2.211 1.00 0.00 O ATOM 125 CB ARG A 9 0.616 -1.219 -0.821 1.00 0.00 C ATOM 126 CG ARG A 9 0.987 -0.966 -2.305 1.00 0.00 C ATOM 127 CD ARG A 9 2.057 -1.980 -2.771 1.00 0.00 C ATOM 128 NE ARG A 9 1.759 -2.377 -4.184 1.00 0.00 N ATOM 129 CZ ARG A 9 0.818 -3.245 -4.473 1.00 0.00 C ATOM 130 NH1 ARG A 9 0.105 -3.793 -3.525 1.00 0.00 N ATOM 131 NH2 ARG A 9 0.621 -3.538 -5.727 1.00 0.00 N ATOM 0 H ARG A 9 2.396 -0.093 1.045 1.00 0.00 H new ATOM 0 HA ARG A 9 0.144 0.885 -0.690 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.342 -1.892 -0.365 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.356 -1.709 -0.758 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.098 -1.053 -2.929 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.363 0.050 -2.425 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.051 -1.538 -2.704 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.054 -2.857 -2.123 1.00 0.00 H new ATOM 0 HE ARG A 9 2.302 -1.962 -4.941 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.278 -3.547 -2.550 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.624 -4.467 -3.760 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.190 -3.097 -6.449 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.102 -4.209 -5.986 1.00 0.00 H new ATOM 145 N LYS A 10 -1.479 0.453 1.147 1.00 0.00 N ATOM 146 CA LYS A 10 -2.423 0.384 2.304 1.00 0.00 C ATOM 147 C LYS A 10 -2.557 -1.036 2.873 1.00 0.00 C ATOM 148 O LYS A 10 -2.481 -2.003 2.141 1.00 0.00 O ATOM 149 CB LYS A 10 -3.783 0.895 1.817 1.00 0.00 C ATOM 150 CG LYS A 10 -4.591 1.487 2.985 1.00 0.00 C ATOM 151 CD LYS A 10 -5.656 2.430 2.399 1.00 0.00 C ATOM 152 CE LYS A 10 -6.279 3.289 3.520 1.00 0.00 C ATOM 153 NZ LYS A 10 -6.547 4.663 3.014 1.00 0.00 N ATOM 0 H LYS A 10 -1.864 0.903 0.316 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.036 0.998 3.117 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.638 1.653 1.047 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.341 0.078 1.359 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.063 0.692 3.563 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.935 2.030 3.665 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.206 3.075 1.644 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.433 1.849 1.901 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.206 2.833 3.868 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.604 3.332 4.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.807 5.309 3.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.547 4.656 1.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.474 4.985 3.358 1.00 0.00 H new ATOM 167 N THR A 11 -2.751 -1.090 4.168 1.00 0.00 N ATOM 168 CA THR A 11 -2.911 -2.374 4.926 1.00 0.00 C ATOM 169 C THR A 11 -1.718 -3.343 4.797 1.00 0.00 C ATOM 170 O THR A 11 -1.804 -4.472 5.242 1.00 0.00 O ATOM 171 CB THR A 11 -4.253 -3.053 4.443 1.00 0.00 C ATOM 172 OG1 THR A 11 -4.753 -3.682 5.616 1.00 0.00 O ATOM 173 CG2 THR A 11 -4.093 -4.221 3.423 1.00 0.00 C ATOM 0 H THR A 11 -2.807 -0.259 4.757 1.00 0.00 H new ATOM 0 HA THR A 11 -2.947 -2.134 5.989 1.00 0.00 H new ATOM 0 HB THR A 11 -4.859 -2.285 3.962 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.597 -4.135 5.410 1.00 0.00 H new ATOM 0 HG21 THR A 11 -5.076 -4.612 3.161 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.597 -3.854 2.524 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.494 -5.015 3.870 1.00 0.00 H new ATOM 181 N SER A 12 -0.646 -2.886 4.198 1.00 0.00 N ATOM 182 CA SER A 12 0.558 -3.762 4.033 1.00 0.00 C ATOM 183 C SER A 12 1.416 -3.747 5.311 1.00 0.00 C ATOM 184 O SER A 12 2.275 -4.591 5.481 1.00 0.00 O ATOM 185 CB SER A 12 1.377 -3.251 2.832 1.00 0.00 C ATOM 186 OG SER A 12 2.120 -4.385 2.410 1.00 0.00 O ATOM 0 H SER A 12 -0.551 -1.945 3.816 1.00 0.00 H new ATOM 0 HA SER A 12 0.242 -4.790 3.854 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.730 -2.881 2.037 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.033 -2.429 3.118 1.00 0.00 H new ATOM 0 HG SER A 12 2.996 -4.384 2.850 1.00 0.00 H new ATOM 192 N TYR A 13 1.151 -2.783 6.166 1.00 0.00 N ATOM 193 CA TYR A 13 1.893 -2.620 7.462 1.00 0.00 C ATOM 194 C TYR A 13 3.420 -2.628 7.273 1.00 0.00 C ATOM 195 O TYR A 13 4.173 -3.002 8.152 1.00 0.00 O ATOM 196 CB TYR A 13 1.447 -3.761 8.423 1.00 0.00 C ATOM 197 CG TYR A 13 0.100 -3.362 9.044 1.00 0.00 C ATOM 198 CD1 TYR A 13 -1.083 -3.669 8.403 1.00 0.00 C ATOM 199 CD2 TYR A 13 0.049 -2.686 10.249 1.00 0.00 C ATOM 200 CE1 TYR A 13 -2.295 -3.308 8.950 1.00 0.00 C ATOM 201 CE2 TYR A 13 -1.163 -2.324 10.797 1.00 0.00 C ATOM 202 CZ TYR A 13 -2.344 -2.632 10.150 1.00 0.00 C ATOM 203 OH TYR A 13 -3.558 -2.269 10.697 1.00 0.00 O ATOM 0 H TYR A 13 0.428 -2.080 6.013 1.00 0.00 H new ATOM 0 HA TYR A 13 1.649 -1.646 7.886 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.352 -4.701 7.880 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.194 -3.917 9.201 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.058 -4.198 7.462 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.965 -2.440 10.765 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.212 -3.556 8.436 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.189 -1.796 11.739 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.408 -1.801 11.545 1.00 0.00 H new ATOM 213 N ASP A 14 3.818 -2.201 6.104 1.00 0.00 N ATOM 214 CA ASP A 14 5.264 -2.140 5.743 1.00 0.00 C ATOM 215 C ASP A 14 5.970 -0.980 6.453 1.00 0.00 C ATOM 216 O ASP A 14 7.138 -1.079 6.779 1.00 0.00 O ATOM 217 CB ASP A 14 5.369 -1.973 4.218 1.00 0.00 C ATOM 218 CG ASP A 14 5.472 -3.356 3.552 1.00 0.00 C ATOM 219 OD1 ASP A 14 4.547 -4.129 3.750 1.00 0.00 O ATOM 220 OD2 ASP A 14 6.470 -3.565 2.882 1.00 0.00 O ATOM 0 H ASP A 14 3.186 -1.885 5.368 1.00 0.00 H new ATOM 0 HA ASP A 14 5.755 -3.059 6.062 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.497 -1.440 3.840 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.243 -1.372 3.967 1.00 0.00 H new ATOM 225 N CYS A 15 5.240 0.085 6.672 1.00 0.00 N ATOM 226 CA CYS A 15 5.845 1.264 7.354 1.00 0.00 C ATOM 227 C CYS A 15 6.022 1.075 8.852 1.00 0.00 C ATOM 228 O CYS A 15 5.238 0.444 9.533 1.00 0.00 O ATOM 229 CB CYS A 15 4.974 2.510 7.121 1.00 0.00 C ATOM 230 SG CYS A 15 4.114 2.648 5.538 1.00 0.00 S ATOM 0 H CYS A 15 4.260 0.187 6.410 1.00 0.00 H new ATOM 0 HA CYS A 15 6.837 1.386 6.918 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.227 2.550 7.913 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.608 3.389 7.236 1.00 0.00 H new ATOM 235 N CYS A 16 7.102 1.659 9.283 1.00 0.00 N ATOM 236 CA CYS A 16 7.519 1.640 10.715 1.00 0.00 C ATOM 237 C CYS A 16 6.392 2.147 11.616 1.00 0.00 C ATOM 238 O CYS A 16 5.959 1.505 12.554 1.00 0.00 O ATOM 239 CB CYS A 16 8.713 2.525 10.865 1.00 0.00 C ATOM 240 SG CYS A 16 10.330 1.924 10.319 1.00 0.00 S ATOM 0 H CYS A 16 7.741 2.171 8.675 1.00 0.00 H new ATOM 0 HA CYS A 16 7.756 0.618 11.010 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.507 3.449 10.325 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.799 2.785 11.920 1.00 0.00 H new ATOM 245 N SER A 17 5.975 3.324 11.241 1.00 0.00 N ATOM 246 CA SER A 17 4.878 4.055 11.948 1.00 0.00 C ATOM 247 C SER A 17 3.482 3.421 11.772 1.00 0.00 C ATOM 248 O SER A 17 2.518 3.941 12.299 1.00 0.00 O ATOM 249 CB SER A 17 4.866 5.508 11.425 1.00 0.00 C ATOM 250 OG SER A 17 4.698 5.382 10.018 1.00 0.00 O ATOM 0 H SER A 17 6.362 3.830 10.444 1.00 0.00 H new ATOM 0 HA SER A 17 5.085 4.007 13.017 1.00 0.00 H new ATOM 0 HB2 SER A 17 4.055 6.083 11.871 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.794 6.025 11.669 1.00 0.00 H new ATOM 0 HG SER A 17 4.679 6.273 9.610 1.00 0.00 H new ATOM 256 N GLY A 18 3.408 2.328 11.051 1.00 0.00 N ATOM 257 CA GLY A 18 2.092 1.646 10.833 1.00 0.00 C ATOM 258 C GLY A 18 1.940 1.121 9.403 1.00 0.00 C ATOM 259 O GLY A 18 2.664 0.238 8.990 1.00 0.00 O ATOM 0 H GLY A 18 4.205 1.877 10.602 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.994 0.817 11.534 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.283 2.344 11.049 1.00 0.00 H new ATOM 263 N SER A 19 0.995 1.686 8.694 1.00 0.00 N ATOM 264 CA SER A 19 0.732 1.269 7.277 1.00 0.00 C ATOM 265 C SER A 19 0.521 2.493 6.379 1.00 0.00 C ATOM 266 O SER A 19 0.552 3.626 6.821 1.00 0.00 O ATOM 267 CB SER A 19 -0.537 0.377 7.217 1.00 0.00 C ATOM 268 OG SER A 19 -0.441 -0.508 8.322 1.00 0.00 O ATOM 0 H SER A 19 0.386 2.428 9.039 1.00 0.00 H new ATOM 0 HA SER A 19 1.598 0.711 6.922 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.442 0.981 7.277 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.583 -0.174 6.278 1.00 0.00 H new ATOM 0 HG SER A 19 -0.498 -1.434 8.006 1.00 0.00 H new ATOM 274 N CYS A 20 0.308 2.191 5.125 1.00 0.00 N ATOM 275 CA CYS A 20 0.075 3.236 4.083 1.00 0.00 C ATOM 276 C CYS A 20 -1.406 3.636 4.083 1.00 0.00 C ATOM 277 O CYS A 20 -2.184 3.128 4.869 1.00 0.00 O ATOM 278 CB CYS A 20 0.482 2.646 2.727 1.00 0.00 C ATOM 279 SG CYS A 20 1.534 3.618 1.629 1.00 0.00 S ATOM 0 H CYS A 20 0.285 1.235 4.770 1.00 0.00 H new ATOM 0 HA CYS A 20 0.665 4.130 4.286 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.991 1.701 2.919 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.433 2.411 2.183 1.00 0.00 H new ATOM 284 N GLY A 21 -1.743 4.541 3.199 1.00 0.00 N ATOM 285 CA GLY A 21 -3.159 5.018 3.093 1.00 0.00 C ATOM 286 C GLY A 21 -3.247 6.463 2.610 1.00 0.00 C ATOM 287 O GLY A 21 -4.325 7.018 2.521 1.00 0.00 O ATOM 0 H GLY A 21 -1.095 4.974 2.541 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.707 4.373 2.406 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.643 4.932 4.066 1.00 0.00 H new ATOM 291 N ARG A 22 -2.105 7.026 2.311 1.00 0.00 N ATOM 292 CA ARG A 22 -2.029 8.437 1.823 1.00 0.00 C ATOM 293 C ARG A 22 -1.994 8.424 0.286 1.00 0.00 C ATOM 294 O ARG A 22 -1.364 9.253 -0.341 1.00 0.00 O ATOM 295 CB ARG A 22 -0.760 9.071 2.418 1.00 0.00 C ATOM 296 CG ARG A 22 -0.942 9.322 3.933 1.00 0.00 C ATOM 297 CD ARG A 22 -1.866 10.543 4.164 1.00 0.00 C ATOM 298 NE ARG A 22 -1.334 11.350 5.307 1.00 0.00 N ATOM 299 CZ ARG A 22 -0.338 12.190 5.159 1.00 0.00 C ATOM 300 NH1 ARG A 22 0.235 12.351 3.996 1.00 0.00 N ATOM 301 NH2 ARG A 22 0.061 12.856 6.207 1.00 0.00 N ATOM 0 H ARG A 22 -1.202 6.557 2.386 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.894 9.023 2.134 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.094 8.415 2.252 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.543 10.011 1.911 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.369 8.438 4.407 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.028 9.497 4.399 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.914 11.154 3.263 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.882 10.211 4.379 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.759 11.243 6.228 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.091 11.820 3.189 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.009 13.008 3.895 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.399 12.715 7.106 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.833 13.518 6.127 1.00 0.00 H new ATOM 315 N SER A 23 -2.691 7.445 -0.238 1.00 0.00 N ATOM 316 CA SER A 23 -2.842 7.185 -1.710 1.00 0.00 C ATOM 317 C SER A 23 -1.535 6.661 -2.334 1.00 0.00 C ATOM 318 O SER A 23 -1.250 6.882 -3.496 1.00 0.00 O ATOM 319 CB SER A 23 -3.327 8.519 -2.408 1.00 0.00 C ATOM 320 OG SER A 23 -2.178 9.265 -2.786 1.00 0.00 O ATOM 0 H SER A 23 -3.196 6.770 0.336 1.00 0.00 H new ATOM 0 HA SER A 23 -3.585 6.403 -1.864 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.937 8.291 -3.282 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.950 9.099 -1.728 1.00 0.00 H new ATOM 0 HG SER A 23 -1.655 9.488 -1.987 1.00 0.00 H new ATOM 326 N GLY A 24 -0.788 5.966 -1.513 1.00 0.00 N ATOM 327 CA GLY A 24 0.517 5.375 -1.941 1.00 0.00 C ATOM 328 C GLY A 24 1.640 5.777 -0.980 1.00 0.00 C ATOM 329 O GLY A 24 2.758 5.321 -1.130 1.00 0.00 O ATOM 0 H GLY A 24 -1.035 5.779 -0.541 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.435 4.289 -1.977 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.759 5.709 -2.950 1.00 0.00 H new ATOM 333 N LYS A 25 1.310 6.612 -0.026 1.00 0.00 N ATOM 334 CA LYS A 25 2.316 7.080 0.977 1.00 0.00 C ATOM 335 C LYS A 25 2.038 6.494 2.368 1.00 0.00 C ATOM 336 O LYS A 25 0.915 6.169 2.712 1.00 0.00 O ATOM 337 CB LYS A 25 2.278 8.645 0.975 1.00 0.00 C ATOM 338 CG LYS A 25 2.625 9.248 2.346 1.00 0.00 C ATOM 339 CD LYS A 25 2.548 10.802 2.295 1.00 0.00 C ATOM 340 CE LYS A 25 3.468 11.396 1.202 1.00 0.00 C ATOM 341 NZ LYS A 25 2.669 11.721 -0.014 1.00 0.00 N ATOM 0 H LYS A 25 0.373 6.994 0.102 1.00 0.00 H new ATOM 0 HA LYS A 25 3.314 6.733 0.710 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.979 9.021 0.229 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.285 8.980 0.676 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.937 8.869 3.101 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.627 8.937 2.643 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.519 11.107 2.107 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.829 11.210 3.266 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.958 12.295 1.576 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.255 10.685 0.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.259 11.593 -0.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.845 11.089 -0.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.345 12.708 0.037 1.00 0.00 H new ATOM 355 N CYS A 26 3.111 6.389 3.116 1.00 0.00 N ATOM 356 CA CYS A 26 3.047 5.841 4.502 1.00 0.00 C ATOM 357 C CYS A 26 2.344 6.822 5.440 1.00 0.00 C ATOM 358 O CYS A 26 2.692 7.983 5.533 1.00 0.00 O ATOM 359 CB CYS A 26 4.475 5.568 4.998 1.00 0.00 C ATOM 360 SG CYS A 26 5.226 3.993 4.521 1.00 0.00 S ATOM 0 H CYS A 26 4.045 6.667 2.815 1.00 0.00 H new ATOM 0 HA CYS A 26 2.475 4.913 4.494 1.00 0.00 H new ATOM 0 HB2 CYS A 26 5.117 6.372 4.638 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.472 5.625 6.086 1.00 0.00 H new HETATM 365 N NH2 A 27 1.346 6.370 6.146 1.00 0.00 N TER 368 NH2 A 27