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 Single : A 1 CYS N :NH3+ -163:sc= 1.07 (180deg=0.64) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.151 USER MOD Single : A 6 LYS NZ :NH3+ -162:sc= -0.119 (180deg=-0.339) USER MOD Single : A 7 SER OG : rot 180:sc= 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= -0.532 K(o=-0.53,f=-6.2!) USER MOD Single : A 17 THR OG1 : rot -120:sc= -0.0169 USER MOD Single : A 19 SER OG : rot 180:sc= 0.144 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.167 6.466 -5.810 1.00 0.00 N ATOM 2 CA CYS A 1 -4.400 5.415 -5.080 1.00 0.00 C ATOM 3 C CYS A 1 -4.084 5.883 -3.656 1.00 0.00 C ATOM 4 O CYS A 1 -4.558 6.909 -3.211 1.00 0.00 O ATOM 5 CB CYS A 1 -3.113 5.229 -5.882 1.00 0.00 C ATOM 6 SG CYS A 1 -2.392 6.846 -6.249 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.620 6.047 -6.647 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.897 6.862 -5.183 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.520 7.223 -6.109 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.960 4.484 -4.991 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.405 4.623 -5.317 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.323 4.694 -6.808 1.00 0.00 H new ATOM 13 N LYS A 2 -3.297 5.132 -2.938 1.00 0.00 N ATOM 14 CA LYS A 2 -2.960 5.520 -1.539 1.00 0.00 C ATOM 15 C LYS A 2 -1.800 6.533 -1.512 1.00 0.00 C ATOM 16 O LYS A 2 -1.969 7.687 -1.852 1.00 0.00 O ATOM 17 CB LYS A 2 -2.564 4.203 -0.872 1.00 0.00 C ATOM 18 CG LYS A 2 -3.662 3.164 -1.094 1.00 0.00 C ATOM 19 CD LYS A 2 -4.703 3.291 0.013 1.00 0.00 C ATOM 20 CE LYS A 2 -5.842 4.204 -0.451 1.00 0.00 C ATOM 21 NZ LYS A 2 -7.041 3.754 0.314 1.00 0.00 N ATOM 0 H LYS A 2 -2.871 4.263 -3.260 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.789 6.010 -1.028 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.621 3.844 -1.285 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.406 4.358 0.195 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.129 3.313 -2.068 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.235 2.161 -1.095 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.095 2.307 0.271 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.242 3.697 0.914 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.615 5.251 -0.248 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.004 4.116 -1.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.861 4.335 0.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.238 2.756 0.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.861 3.856 1.333 1.00 0.00 H new ATOM 35 N GLY A 3 -0.628 6.117 -1.099 1.00 0.00 N ATOM 36 CA GLY A 3 0.530 7.055 -1.041 1.00 0.00 C ATOM 37 C GLY A 3 1.477 6.608 0.076 1.00 0.00 C ATOM 38 O GLY A 3 1.049 6.302 1.169 1.00 0.00 O ATOM 0 H GLY A 3 -0.425 5.163 -0.799 1.00 0.00 H new ATOM 0 HA2 GLY A 3 1.054 7.066 -1.997 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.183 8.071 -0.856 1.00 0.00 H new ATOM 42 N THR A 4 2.756 6.565 -0.185 1.00 0.00 N ATOM 43 CA THR A 4 3.715 6.137 0.867 1.00 0.00 C ATOM 44 C THR A 4 3.345 6.772 2.206 1.00 0.00 C ATOM 45 O THR A 4 3.307 7.978 2.347 1.00 0.00 O ATOM 46 CB THR A 4 5.079 6.612 0.378 1.00 0.00 C ATOM 47 OG1 THR A 4 4.912 7.531 -0.696 1.00 0.00 O ATOM 48 CG2 THR A 4 5.877 5.400 -0.102 1.00 0.00 C ATOM 0 H THR A 4 3.176 6.808 -1.082 1.00 0.00 H new ATOM 0 HA THR A 4 3.707 5.059 1.028 1.00 0.00 H new ATOM 0 HB THR A 4 5.610 7.110 1.189 1.00 0.00 H new ATOM 0 HG1 THR A 4 5.791 7.835 -1.006 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.856 5.725 -0.455 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.003 4.698 0.722 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.342 4.911 -0.916 1.00 0.00 H new ATOM 56 N GLY A 5 3.049 5.960 3.182 1.00 0.00 N ATOM 57 CA GLY A 5 2.655 6.499 4.511 1.00 0.00 C ATOM 58 C GLY A 5 1.201 6.115 4.777 1.00 0.00 C ATOM 59 O GLY A 5 0.745 6.105 5.903 1.00 0.00 O ATOM 0 H GLY A 5 3.063 4.942 3.115 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.302 6.096 5.290 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.770 7.583 4.530 1.00 0.00 H new ATOM 63 N LYS A 6 0.475 5.781 3.745 1.00 0.00 N ATOM 64 CA LYS A 6 -0.944 5.377 3.933 1.00 0.00 C ATOM 65 C LYS A 6 -0.991 3.894 4.284 1.00 0.00 C ATOM 66 O LYS A 6 -0.169 3.126 3.830 1.00 0.00 O ATOM 67 CB LYS A 6 -1.618 5.636 2.587 1.00 0.00 C ATOM 68 CG LYS A 6 -2.425 6.932 2.667 1.00 0.00 C ATOM 69 CD LYS A 6 -3.800 6.636 3.266 1.00 0.00 C ATOM 70 CE LYS A 6 -4.673 5.939 2.222 1.00 0.00 C ATOM 71 NZ LYS A 6 -5.626 6.986 1.759 1.00 0.00 N ATOM 0 H LYS A 6 0.805 5.771 2.780 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.441 5.925 4.734 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.868 5.709 1.800 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.271 4.803 2.328 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.899 7.664 3.280 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.535 7.367 1.674 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.696 6.004 4.148 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.274 7.562 3.591 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.073 5.558 1.396 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.200 5.087 2.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.435 6.535 1.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.964 7.534 2.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.146 7.622 1.091 1.00 0.00 H new ATOM 85 N SER A 7 -1.931 3.488 5.095 1.00 0.00 N ATOM 86 CA SER A 7 -2.011 2.049 5.485 1.00 0.00 C ATOM 87 C SER A 7 -2.816 1.249 4.459 1.00 0.00 C ATOM 88 O SER A 7 -3.824 1.702 3.954 1.00 0.00 O ATOM 89 CB SER A 7 -2.715 2.042 6.841 1.00 0.00 C ATOM 90 OG SER A 7 -4.101 2.296 6.655 1.00 0.00 O ATOM 0 H SER A 7 -2.646 4.089 5.504 1.00 0.00 H new ATOM 0 HA SER A 7 -1.024 1.588 5.532 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.573 1.079 7.332 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.280 2.799 7.493 1.00 0.00 H new ATOM 0 HG SER A 7 -4.554 2.290 7.524 1.00 0.00 H new ATOM 96 N CYS A 8 -2.374 0.060 4.146 1.00 0.00 N ATOM 97 CA CYS A 8 -3.109 -0.778 3.149 1.00 0.00 C ATOM 98 C CYS A 8 -2.991 -2.259 3.519 1.00 0.00 C ATOM 99 O CYS A 8 -2.186 -2.641 4.343 1.00 0.00 O ATOM 100 CB CYS A 8 -2.418 -0.511 1.807 1.00 0.00 C ATOM 101 SG CYS A 8 -0.634 -0.491 2.054 1.00 0.00 S ATOM 0 H CYS A 8 -1.535 -0.369 4.537 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.171 -0.535 3.115 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.689 -1.282 1.085 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.751 0.442 1.396 1.00 0.00 H new ATOM 106 N SER A 9 -3.785 -3.094 2.909 1.00 0.00 N ATOM 107 CA SER A 9 -3.715 -4.553 3.218 1.00 0.00 C ATOM 108 C SER A 9 -3.110 -5.306 2.035 1.00 0.00 C ATOM 109 O SER A 9 -2.564 -4.716 1.125 1.00 0.00 O ATOM 110 CB SER A 9 -5.166 -4.977 3.437 1.00 0.00 C ATOM 111 OG SER A 9 -5.753 -4.148 4.434 1.00 0.00 O ATOM 0 H SER A 9 -4.480 -2.831 2.210 1.00 0.00 H new ATOM 0 HA SER A 9 -3.092 -4.767 4.087 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.725 -4.896 2.505 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.209 -6.022 3.745 1.00 0.00 H new ATOM 0 HG SER A 9 -6.685 -4.416 4.576 1.00 0.00 H new ATOM 117 N ARG A 10 -3.222 -6.604 2.023 1.00 0.00 N ATOM 118 CA ARG A 10 -2.666 -7.385 0.879 1.00 0.00 C ATOM 119 C ARG A 10 -3.743 -7.549 -0.181 1.00 0.00 C ATOM 120 O ARG A 10 -3.790 -8.516 -0.914 1.00 0.00 O ATOM 121 CB ARG A 10 -2.254 -8.737 1.460 1.00 0.00 C ATOM 122 CG ARG A 10 -1.561 -8.522 2.804 1.00 0.00 C ATOM 123 CD ARG A 10 -0.930 -9.835 3.274 1.00 0.00 C ATOM 124 NE ARG A 10 0.207 -10.075 2.341 1.00 0.00 N ATOM 125 CZ ARG A 10 0.723 -11.270 2.233 1.00 0.00 C ATOM 126 NH1 ARG A 10 -0.028 -12.275 1.871 1.00 0.00 N ATOM 127 NH2 ARG A 10 1.990 -11.459 2.483 1.00 0.00 N ATOM 0 H ARG A 10 -3.672 -7.158 2.752 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.815 -6.893 0.408 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.130 -9.372 1.588 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.584 -9.252 0.771 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.795 -7.752 2.710 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.280 -8.168 3.543 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.585 -9.760 4.305 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.649 -10.653 3.238 1.00 0.00 H new ATOM 0 HE ARG A 10 0.582 -9.306 1.786 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.017 -12.127 1.673 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.375 -13.208 1.787 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.577 -10.673 2.763 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.393 -12.392 2.399 1.00 0.00 H new ATOM 141 N ILE A 11 -4.601 -6.585 -0.253 1.00 0.00 N ATOM 142 CA ILE A 11 -5.705 -6.609 -1.252 1.00 0.00 C ATOM 143 C ILE A 11 -5.779 -5.257 -1.958 1.00 0.00 C ATOM 144 O ILE A 11 -5.803 -5.173 -3.170 1.00 0.00 O ATOM 145 CB ILE A 11 -6.972 -6.861 -0.437 1.00 0.00 C ATOM 146 CG1 ILE A 11 -6.878 -8.231 0.237 1.00 0.00 C ATOM 147 CG2 ILE A 11 -8.189 -6.829 -1.364 1.00 0.00 C ATOM 148 CD1 ILE A 11 -7.604 -8.190 1.582 1.00 0.00 C ATOM 0 H ILE A 11 -4.589 -5.761 0.348 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.564 -7.370 -2.019 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.076 -6.088 0.324 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.320 -8.994 -0.404 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.833 -8.505 0.384 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.094 -7.009 -0.783 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.255 -5.853 -1.845 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.087 -7.602 -2.125 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.537 -9.166 2.062 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.142 -7.439 2.222 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.652 -7.936 1.422 1.00 0.00 H new ATOM 160 N ALA A 12 -5.801 -4.199 -1.201 1.00 0.00 N ATOM 161 CA ALA A 12 -5.856 -2.843 -1.814 1.00 0.00 C ATOM 162 C ALA A 12 -4.458 -2.446 -2.288 1.00 0.00 C ATOM 163 O ALA A 12 -3.819 -1.584 -1.719 1.00 0.00 O ATOM 164 CB ALA A 12 -6.327 -1.916 -0.693 1.00 0.00 C ATOM 0 H ALA A 12 -5.783 -4.213 -0.181 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.521 -2.797 -2.677 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.393 -0.895 -1.069 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.308 -2.238 -0.343 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.617 -1.954 0.133 1.00 0.00 H new ATOM 170 N TYR A 13 -3.974 -3.081 -3.323 1.00 0.00 N ATOM 171 CA TYR A 13 -2.614 -2.758 -3.828 1.00 0.00 C ATOM 172 C TYR A 13 -2.628 -1.488 -4.685 1.00 0.00 C ATOM 173 O TYR A 13 -1.700 -1.222 -5.421 1.00 0.00 O ATOM 174 CB TYR A 13 -2.193 -3.969 -4.667 1.00 0.00 C ATOM 175 CG TYR A 13 -3.289 -4.330 -5.641 1.00 0.00 C ATOM 176 CD1 TYR A 13 -3.593 -3.474 -6.706 1.00 0.00 C ATOM 177 CD2 TYR A 13 -4.005 -5.523 -5.477 1.00 0.00 C ATOM 178 CE1 TYR A 13 -4.611 -3.811 -7.607 1.00 0.00 C ATOM 179 CE2 TYR A 13 -5.020 -5.861 -6.377 1.00 0.00 C ATOM 180 CZ TYR A 13 -5.325 -5.005 -7.442 1.00 0.00 C ATOM 181 OH TYR A 13 -6.328 -5.338 -8.330 1.00 0.00 O ATOM 0 H TYR A 13 -4.466 -3.810 -3.839 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.921 -2.567 -3.009 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.274 -3.745 -5.208 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.981 -4.817 -4.016 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.042 -2.554 -6.833 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.772 -6.183 -4.654 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.845 -3.151 -8.429 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.569 -6.783 -6.251 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.721 -6.198 -8.072 1.00 0.00 H new ATOM 191 N ASN A 14 -3.660 -0.693 -4.589 1.00 0.00 N ATOM 192 CA ASN A 14 -3.703 0.560 -5.391 1.00 0.00 C ATOM 193 C ASN A 14 -2.842 1.627 -4.715 1.00 0.00 C ATOM 194 O ASN A 14 -3.282 2.731 -4.459 1.00 0.00 O ATOM 195 CB ASN A 14 -5.175 0.976 -5.402 1.00 0.00 C ATOM 196 CG ASN A 14 -5.698 1.040 -3.966 1.00 0.00 C ATOM 197 OD1 ASN A 14 -5.941 0.021 -3.349 1.00 0.00 O ATOM 198 ND2 ASN A 14 -5.883 2.202 -3.402 1.00 0.00 N ATOM 0 H ASN A 14 -4.471 -0.857 -3.992 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.319 0.427 -6.402 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.286 1.947 -5.884 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.761 0.263 -5.982 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.231 2.255 -2.445 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.680 3.058 -3.918 1.00 0.00 H new ATOM 205 N CYS A 15 -1.614 1.298 -4.419 1.00 0.00 N ATOM 206 CA CYS A 15 -0.712 2.280 -3.753 1.00 0.00 C ATOM 207 C CYS A 15 -0.139 3.258 -4.778 1.00 0.00 C ATOM 208 O CYS A 15 0.372 2.865 -5.809 1.00 0.00 O ATOM 209 CB CYS A 15 0.405 1.434 -3.143 1.00 0.00 C ATOM 210 SG CYS A 15 1.544 2.505 -2.234 1.00 0.00 S ATOM 0 H CYS A 15 -1.195 0.388 -4.611 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.234 2.876 -3.005 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.017 0.683 -2.475 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.940 0.899 -3.927 1.00 0.00 H new ATOM 215 N CYS A 16 -0.220 4.531 -4.505 1.00 0.00 N ATOM 216 CA CYS A 16 0.322 5.531 -5.467 1.00 0.00 C ATOM 217 C CYS A 16 1.777 5.203 -5.809 1.00 0.00 C ATOM 218 O CYS A 16 2.315 5.672 -6.794 1.00 0.00 O ATOM 219 CB CYS A 16 0.242 6.879 -4.746 1.00 0.00 C ATOM 220 SG CYS A 16 -1.487 7.368 -4.524 1.00 0.00 S ATOM 0 H CYS A 16 -0.637 4.921 -3.660 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.238 5.536 -6.402 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.736 6.811 -3.777 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.772 7.639 -5.321 1.00 0.00 H new ATOM 225 N THR A 17 2.423 4.411 -4.999 1.00 0.00 N ATOM 226 CA THR A 17 3.847 4.064 -5.273 1.00 0.00 C ATOM 227 C THR A 17 3.943 2.740 -6.030 1.00 0.00 C ATOM 228 O THR A 17 4.900 2.476 -6.730 1.00 0.00 O ATOM 229 CB THR A 17 4.488 3.947 -3.891 1.00 0.00 C ATOM 230 OG1 THR A 17 4.606 5.240 -3.314 1.00 0.00 O ATOM 231 CG2 THR A 17 5.872 3.315 -4.020 1.00 0.00 C ATOM 0 H THR A 17 2.027 3.989 -4.159 1.00 0.00 H new ATOM 0 HA THR A 17 4.343 4.809 -5.895 1.00 0.00 H new ATOM 0 HB THR A 17 3.864 3.320 -3.253 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.550 5.432 -3.132 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.328 3.232 -3.033 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.779 2.323 -4.461 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.499 3.938 -4.658 1.00 0.00 H new ATOM 239 N GLY A 18 2.955 1.911 -5.890 1.00 0.00 N ATOM 240 CA GLY A 18 2.969 0.595 -6.595 1.00 0.00 C ATOM 241 C GLY A 18 2.634 -0.517 -5.602 1.00 0.00 C ATOM 242 O GLY A 18 1.504 -0.669 -5.183 1.00 0.00 O ATOM 0 H GLY A 18 2.130 2.084 -5.315 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.246 0.599 -7.410 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.949 0.418 -7.039 1.00 0.00 H new ATOM 246 N SER A 19 3.609 -1.292 -5.212 1.00 0.00 N ATOM 247 CA SER A 19 3.343 -2.386 -4.236 1.00 0.00 C ATOM 248 C SER A 19 3.263 -1.789 -2.830 1.00 0.00 C ATOM 249 O SER A 19 4.127 -1.044 -2.417 1.00 0.00 O ATOM 250 CB SER A 19 4.539 -3.332 -4.356 1.00 0.00 C ATOM 251 OG SER A 19 5.251 -3.041 -5.551 1.00 0.00 O ATOM 0 H SER A 19 4.576 -1.215 -5.526 1.00 0.00 H new ATOM 0 HA SER A 19 2.406 -2.908 -4.428 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.194 -3.219 -3.492 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.199 -4.367 -4.365 1.00 0.00 H new ATOM 0 HG SER A 19 6.019 -3.645 -5.629 1.00 0.00 H new ATOM 257 N CYS A 20 2.223 -2.083 -2.100 1.00 0.00 N ATOM 258 CA CYS A 20 2.088 -1.506 -0.753 1.00 0.00 C ATOM 259 C CYS A 20 2.891 -2.295 0.283 1.00 0.00 C ATOM 260 O CYS A 20 2.966 -3.507 0.238 1.00 0.00 O ATOM 261 CB CYS A 20 0.606 -1.589 -0.453 1.00 0.00 C ATOM 262 SG CYS A 20 0.071 -0.014 0.237 1.00 0.00 S ATOM 0 H CYS A 20 1.464 -2.701 -2.388 1.00 0.00 H new ATOM 0 HA CYS A 20 2.471 -0.487 -0.711 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.048 -1.813 -1.362 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.407 -2.397 0.251 1.00 0.00 H new ATOM 267 N ARG A 21 3.477 -1.609 1.230 1.00 0.00 N ATOM 268 CA ARG A 21 4.258 -2.311 2.285 1.00 0.00 C ATOM 269 C ARG A 21 3.314 -3.183 3.118 1.00 0.00 C ATOM 270 O ARG A 21 2.108 -3.079 3.009 1.00 0.00 O ATOM 271 CB ARG A 21 4.860 -1.197 3.144 1.00 0.00 C ATOM 272 CG ARG A 21 6.157 -1.691 3.791 1.00 0.00 C ATOM 273 CD ARG A 21 6.402 -0.930 5.096 1.00 0.00 C ATOM 274 NE ARG A 21 7.512 -1.667 5.762 1.00 0.00 N ATOM 275 CZ ARG A 21 7.246 -2.556 6.680 1.00 0.00 C ATOM 276 NH1 ARG A 21 7.130 -2.192 7.927 1.00 0.00 N ATOM 277 NH2 ARG A 21 7.099 -3.810 6.349 1.00 0.00 N ATOM 0 H ARG A 21 3.447 -0.593 1.316 1.00 0.00 H new ATOM 0 HA ARG A 21 5.030 -2.962 1.875 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.060 -0.318 2.530 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.150 -0.894 3.914 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.092 -2.761 3.989 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.995 -1.543 3.109 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.675 0.108 4.904 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.508 -0.914 5.719 1.00 0.00 H new ATOM 0 HE ARG A 21 8.480 -1.477 5.501 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.247 -1.212 8.185 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.922 -2.887 8.644 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.192 -4.094 5.374 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.891 -4.506 7.065 1.00 0.00 H new ATOM 291 N SER A 22 3.847 -4.041 3.942 1.00 0.00 N ATOM 292 CA SER A 22 2.984 -4.923 4.771 1.00 0.00 C ATOM 293 C SER A 22 2.182 -4.106 5.786 1.00 0.00 C ATOM 294 O SER A 22 2.232 -4.355 6.974 1.00 0.00 O ATOM 295 CB SER A 22 3.952 -5.864 5.486 1.00 0.00 C ATOM 296 OG SER A 22 4.757 -6.530 4.522 1.00 0.00 O ATOM 0 H SER A 22 4.850 -4.169 4.077 1.00 0.00 H new ATOM 0 HA SER A 22 2.256 -5.463 4.165 1.00 0.00 H new ATOM 0 HB2 SER A 22 4.581 -5.302 6.176 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.398 -6.591 6.080 1.00 0.00 H new ATOM 0 HG SER A 22 5.381 -7.133 4.977 1.00 0.00 H new ATOM 302 N GLY A 23 1.438 -3.138 5.331 1.00 0.00 N ATOM 303 CA GLY A 23 0.628 -2.317 6.274 1.00 0.00 C ATOM 304 C GLY A 23 0.629 -0.851 5.831 1.00 0.00 C ATOM 305 O GLY A 23 -0.077 -0.033 6.383 1.00 0.00 O ATOM 0 H GLY A 23 1.355 -2.879 4.348 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.394 -2.693 6.310 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.034 -2.401 7.282 1.00 0.00 H new ATOM 309 N LYS A 24 1.408 -0.509 4.840 1.00 0.00 N ATOM 310 CA LYS A 24 1.434 0.911 4.380 1.00 0.00 C ATOM 311 C LYS A 24 1.902 1.019 2.929 1.00 0.00 C ATOM 312 O LYS A 24 2.011 0.043 2.217 1.00 0.00 O ATOM 313 CB LYS A 24 2.430 1.618 5.291 1.00 0.00 C ATOM 314 CG LYS A 24 1.733 2.775 6.011 1.00 0.00 C ATOM 315 CD LYS A 24 2.142 2.782 7.486 1.00 0.00 C ATOM 316 CE LYS A 24 3.266 3.799 7.702 1.00 0.00 C ATOM 317 NZ LYS A 24 4.342 3.038 8.397 1.00 0.00 N ATOM 0 H LYS A 24 2.023 -1.145 4.332 1.00 0.00 H new ATOM 0 HA LYS A 24 0.438 1.351 4.426 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.836 0.915 6.018 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.270 1.993 4.707 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.002 3.722 5.544 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.651 2.672 5.923 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.285 3.034 8.110 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.474 1.788 7.787 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.619 4.206 6.754 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.926 4.642 8.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.149 3.667 8.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.979 2.669 9.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.650 2.246 7.797 1.00 0.00 H new ATOM 331 N CYS A 25 2.183 2.215 2.496 1.00 0.00 N ATOM 332 CA CYS A 25 2.644 2.419 1.093 1.00 0.00 C ATOM 333 C CYS A 25 4.133 2.772 1.062 1.00 0.00 C ATOM 334 O CYS A 25 4.602 3.364 2.021 1.00 0.00 O ATOM 335 CB CYS A 25 1.805 3.578 0.578 1.00 0.00 C ATOM 336 SG CYS A 25 0.537 2.957 -0.545 1.00 0.00 S ATOM 337 OXT CYS A 25 4.779 2.444 0.080 1.00 0.00 O ATOM 0 H CYS A 25 2.113 3.065 3.055 1.00 0.00 H new ATOM 0 HA CYS A 25 2.527 1.523 0.484 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.340 4.102 1.413 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.440 4.299 0.063 1.00 0.00 H new