USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 197 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 ARG N :NH3+ -162:sc= -0.193 (180deg=-1.17!) USER MOD Single : A 5 SER OG : rot -13:sc= 0.341 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -18.8! C(o=-19!,f=-23!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.567 5.807 6.232 1.00 0.00 N ATOM 2 CA ARG A 1 -4.222 6.425 6.418 1.00 0.00 C ATOM 3 C ARG A 1 -3.251 5.932 5.338 1.00 0.00 C ATOM 4 O ARG A 1 -2.912 6.653 4.421 1.00 0.00 O ATOM 5 CB ARG A 1 -3.767 5.970 7.808 1.00 0.00 C ATOM 6 CG ARG A 1 -4.898 6.189 8.814 1.00 0.00 C ATOM 7 CD ARG A 1 -4.335 6.141 10.236 1.00 0.00 C ATOM 8 NE ARG A 1 -5.527 6.244 11.121 1.00 0.00 N ATOM 9 CZ ARG A 1 -5.797 7.368 11.726 1.00 0.00 C ATOM 10 NH1 ARG A 1 -5.142 7.703 12.804 1.00 0.00 N ATOM 11 NH2 ARG A 1 -6.722 8.159 11.252 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.278 6.358 6.754 1.00 0.00 H new ATOM 0 H2 ARG A 1 -5.809 5.800 5.221 1.00 0.00 H new ATOM 0 H3 ARG A 1 -5.553 4.831 6.591 1.00 0.00 H new ATOM 0 HA ARG A 1 -4.252 7.511 6.335 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.487 4.917 7.784 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -2.882 6.528 8.113 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -5.377 7.151 8.634 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -5.663 5.423 8.689 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -3.789 5.215 10.414 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.639 6.961 10.414 1.00 0.00 H new ATOM 0 HE ARG A 1 -6.134 5.435 11.255 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.419 7.086 13.174 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -5.353 8.582 13.277 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -7.233 7.898 10.409 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -6.933 9.038 11.725 1.00 0.00 H new ATOM 27 N CYS A 2 -2.803 4.709 5.441 1.00 0.00 N ATOM 28 CA CYS A 2 -1.854 4.165 4.426 1.00 0.00 C ATOM 29 C CYS A 2 -1.376 2.781 4.843 1.00 0.00 C ATOM 30 O CYS A 2 -1.095 2.527 5.998 1.00 0.00 O ATOM 31 CB CYS A 2 -0.692 5.148 4.381 1.00 0.00 C ATOM 32 SG CYS A 2 -0.155 5.574 6.056 1.00 0.00 S ATOM 0 H CYS A 2 -3.055 4.061 6.187 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.321 4.058 3.447 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.139 4.712 3.826 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.992 6.051 3.849 1.00 0.00 H new ATOM 37 N LEU A 3 -1.283 1.882 3.905 1.00 0.00 N ATOM 38 CA LEU A 3 -0.825 0.508 4.245 1.00 0.00 C ATOM 39 C LEU A 3 0.593 0.568 4.810 1.00 0.00 C ATOM 40 O LEU A 3 1.509 1.004 4.141 1.00 0.00 O ATOM 41 CB LEU A 3 -0.857 -0.267 2.927 1.00 0.00 C ATOM 42 CG LEU A 3 -2.287 -0.283 2.385 1.00 0.00 C ATOM 43 CD1 LEU A 3 -2.262 -0.075 0.870 1.00 0.00 C ATOM 44 CD2 LEU A 3 -2.941 -1.628 2.703 1.00 0.00 C ATOM 0 H LEU A 3 -1.503 2.038 2.921 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.452 0.031 4.998 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.187 0.196 2.203 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.503 -1.286 3.082 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.859 0.518 2.853 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.281 -0.087 0.484 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.799 0.885 0.642 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.688 -0.875 0.402 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.960 -1.638 2.316 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.368 -2.430 2.237 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.961 -1.776 3.783 1.00 0.00 H new ATOM 56 N PRO A 4 0.727 0.130 6.030 1.00 0.00 N ATOM 57 CA PRO A 4 2.051 0.141 6.694 1.00 0.00 C ATOM 58 C PRO A 4 2.980 -0.870 6.023 1.00 0.00 C ATOM 59 O PRO A 4 2.644 -2.029 5.881 1.00 0.00 O ATOM 60 CB PRO A 4 1.732 -0.265 8.133 1.00 0.00 C ATOM 61 CG PRO A 4 0.449 -1.025 8.039 1.00 0.00 C ATOM 62 CD PRO A 4 -0.322 -0.418 6.897 1.00 0.00 C ATOM 0 HA PRO A 4 2.560 1.103 6.639 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.526 -0.880 8.556 1.00 0.00 H new ATOM 0 HB3 PRO A 4 1.628 0.608 8.777 1.00 0.00 H new ATOM 0 HG2 PRO A 4 0.637 -2.084 7.861 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -0.114 -0.953 8.969 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.924 -1.164 6.377 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.005 0.359 7.241 1.00 0.00 H new ATOM 70 N SER A 5 4.137 -0.433 5.597 1.00 0.00 N ATOM 71 CA SER A 5 5.085 -1.361 4.920 1.00 0.00 C ATOM 72 C SER A 5 5.056 -2.732 5.593 1.00 0.00 C ATOM 73 O SER A 5 4.740 -2.858 6.760 1.00 0.00 O ATOM 74 CB SER A 5 6.459 -0.712 5.073 1.00 0.00 C ATOM 75 OG SER A 5 6.495 0.498 4.328 1.00 0.00 O ATOM 0 H SER A 5 4.465 0.528 5.690 1.00 0.00 H new ATOM 0 HA SER A 5 4.828 -1.519 3.873 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.663 -0.511 6.125 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.236 -1.392 4.722 1.00 0.00 H new ATOM 0 HG SER A 5 5.721 0.536 3.729 1.00 0.00 H new ATOM 81 N GLY A 6 5.368 -3.763 4.861 1.00 0.00 N ATOM 82 CA GLY A 6 5.336 -5.126 5.452 1.00 0.00 C ATOM 83 C GLY A 6 3.939 -5.714 5.253 1.00 0.00 C ATOM 84 O GLY A 6 3.544 -6.649 5.920 1.00 0.00 O ATOM 0 H GLY A 6 5.643 -3.720 3.880 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.084 -5.761 4.978 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.580 -5.083 6.513 1.00 0.00 H new ATOM 88 N LYS A 7 3.185 -5.166 4.331 1.00 0.00 N ATOM 89 CA LYS A 7 1.808 -5.689 4.081 1.00 0.00 C ATOM 90 C LYS A 7 1.375 -5.370 2.648 1.00 0.00 C ATOM 91 O LYS A 7 1.760 -4.370 2.085 1.00 0.00 O ATOM 92 CB LYS A 7 0.908 -4.957 5.075 1.00 0.00 C ATOM 93 CG LYS A 7 0.893 -5.707 6.408 1.00 0.00 C ATOM 94 CD LYS A 7 -0.521 -5.678 6.994 1.00 0.00 C ATOM 95 CE LYS A 7 -0.550 -6.469 8.304 1.00 0.00 C ATOM 96 NZ LYS A 7 -1.803 -7.274 8.233 1.00 0.00 N ATOM 0 H LYS A 7 3.464 -4.381 3.743 1.00 0.00 H new ATOM 0 HA LYS A 7 1.756 -6.771 4.204 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.267 -3.939 5.224 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.104 -4.883 4.677 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.216 -6.738 6.261 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.596 -5.248 7.103 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.831 -4.648 7.172 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.229 -6.105 6.284 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.327 -7.109 8.399 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.555 -5.804 9.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.897 -7.846 9.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.621 -6.637 8.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.766 -7.901 7.404 1.00 0.00 H new ATOM 110 N ALA A 8 0.575 -6.211 2.060 1.00 0.00 N ATOM 111 CA ALA A 8 0.118 -5.959 0.661 1.00 0.00 C ATOM 112 C ALA A 8 -0.236 -4.480 0.469 1.00 0.00 C ATOM 113 O ALA A 8 -0.478 -3.759 1.416 1.00 0.00 O ATOM 114 CB ALA A 8 -1.120 -6.839 0.485 1.00 0.00 C ATOM 0 H ALA A 8 0.215 -7.065 2.486 1.00 0.00 H new ATOM 0 HA ALA A 8 0.891 -6.191 -0.072 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.518 -6.711 -0.522 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.849 -7.884 0.637 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.878 -6.551 1.214 1.00 0.00 H new ATOM 120 N CYS A 9 -0.263 -4.029 -0.756 1.00 0.00 N ATOM 121 CA CYS A 9 -0.595 -2.599 -1.021 1.00 0.00 C ATOM 122 C CYS A 9 -1.335 -2.466 -2.352 1.00 0.00 C ATOM 123 O CYS A 9 -0.819 -1.923 -3.307 1.00 0.00 O ATOM 124 CB CYS A 9 0.753 -1.880 -1.094 1.00 0.00 C ATOM 125 SG CYS A 9 1.895 -2.822 -2.138 1.00 0.00 S ATOM 0 H CYS A 9 -0.069 -4.590 -1.586 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.241 -2.181 -0.249 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.619 -0.877 -1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.170 -1.767 -0.093 1.00 0.00 H new ATOM 130 N ALA A 10 -2.539 -2.952 -2.424 1.00 0.00 N ATOM 131 CA ALA A 10 -3.301 -2.841 -3.699 1.00 0.00 C ATOM 132 C ALA A 10 -4.022 -1.496 -3.755 1.00 0.00 C ATOM 133 O ALA A 10 -5.231 -1.425 -3.858 1.00 0.00 O ATOM 134 CB ALA A 10 -4.299 -4.000 -3.677 1.00 0.00 C ATOM 0 H ALA A 10 -3.028 -3.419 -1.661 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.656 -2.892 -4.576 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.897 -3.982 -4.588 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.758 -4.945 -3.616 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.953 -3.900 -2.811 1.00 0.00 H new ATOM 140 N GLY A 11 -3.279 -0.431 -3.681 1.00 0.00 N ATOM 141 CA GLY A 11 -3.896 0.920 -3.722 1.00 0.00 C ATOM 142 C GLY A 11 -4.094 1.361 -5.166 1.00 0.00 C ATOM 143 O GLY A 11 -4.711 2.372 -5.435 1.00 0.00 O ATOM 0 H GLY A 11 -2.263 -0.439 -3.593 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.854 0.907 -3.203 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.260 1.635 -3.199 1.00 0.00 H new ATOM 147 N VAL A 12 -3.597 0.608 -6.103 1.00 0.00 N ATOM 148 CA VAL A 12 -3.794 0.997 -7.523 1.00 0.00 C ATOM 149 C VAL A 12 -5.292 1.174 -7.776 1.00 0.00 C ATOM 150 O VAL A 12 -5.709 1.839 -8.703 1.00 0.00 O ATOM 151 CB VAL A 12 -3.225 -0.160 -8.344 1.00 0.00 C ATOM 152 CG1 VAL A 12 -3.063 0.284 -9.797 1.00 0.00 C ATOM 153 CG2 VAL A 12 -1.857 -0.558 -7.778 1.00 0.00 C ATOM 0 H VAL A 12 -3.068 -0.251 -5.950 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.302 1.933 -7.786 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.902 -1.013 -8.296 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.657 -0.539 -10.386 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.034 0.574 -10.199 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.382 1.134 -9.844 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.448 -1.383 -8.361 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.180 0.294 -7.831 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.969 -0.869 -6.739 1.00 0.00 H new ATOM 163 N THR A 13 -6.103 0.590 -6.931 1.00 0.00 N ATOM 164 CA THR A 13 -7.580 0.723 -7.081 1.00 0.00 C ATOM 165 C THR A 13 -8.183 1.286 -5.784 1.00 0.00 C ATOM 166 O THR A 13 -9.328 1.690 -5.744 1.00 0.00 O ATOM 167 CB THR A 13 -8.086 -0.700 -7.338 1.00 0.00 C ATOM 168 OG1 THR A 13 -9.500 -0.678 -7.471 1.00 0.00 O ATOM 169 CG2 THR A 13 -7.696 -1.604 -6.168 1.00 0.00 C ATOM 0 H THR A 13 -5.801 0.023 -6.139 1.00 0.00 H new ATOM 0 HA THR A 13 -7.859 1.400 -7.888 1.00 0.00 H new ATOM 0 HB THR A 13 -7.638 -1.085 -8.254 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.827 -1.587 -7.637 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.057 -2.616 -6.354 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.611 -1.619 -6.066 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.141 -1.223 -5.249 1.00 0.00 H new ATOM 177 N GLN A 14 -7.415 1.314 -4.724 1.00 0.00 N ATOM 178 CA GLN A 14 -7.928 1.850 -3.427 1.00 0.00 C ATOM 179 C GLN A 14 -7.480 3.317 -3.268 1.00 0.00 C ATOM 180 O GLN A 14 -6.625 3.791 -3.989 1.00 0.00 O ATOM 181 CB GLN A 14 -7.330 0.902 -2.366 1.00 0.00 C ATOM 182 CG GLN A 14 -6.795 1.665 -1.150 1.00 0.00 C ATOM 183 CD GLN A 14 -5.319 1.993 -1.357 1.00 0.00 C ATOM 184 OE1 GLN A 14 -4.984 3.018 -1.916 1.00 0.00 O ATOM 185 NE2 GLN A 14 -4.412 1.149 -0.938 1.00 0.00 N ATOM 0 H GLN A 14 -6.449 0.987 -4.702 1.00 0.00 H new ATOM 0 HA GLN A 14 -9.015 1.873 -3.345 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -8.092 0.193 -2.042 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -6.523 0.321 -2.813 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -7.365 2.583 -1.005 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -6.921 1.066 -0.248 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.694 0.288 -0.469 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.422 1.351 -1.081 1.00 0.00 H new ATOM 194 N LYS A 15 -8.079 4.049 -2.364 1.00 0.00 N ATOM 195 CA LYS A 15 -7.716 5.492 -2.202 1.00 0.00 C ATOM 196 C LYS A 15 -6.468 5.686 -1.334 1.00 0.00 C ATOM 197 O LYS A 15 -5.686 6.587 -1.558 1.00 0.00 O ATOM 198 CB LYS A 15 -8.930 6.125 -1.516 1.00 0.00 C ATOM 199 CG LYS A 15 -10.214 5.742 -2.261 1.00 0.00 C ATOM 200 CD LYS A 15 -10.556 6.824 -3.286 1.00 0.00 C ATOM 201 CE LYS A 15 -12.042 7.181 -3.176 1.00 0.00 C ATOM 202 NZ LYS A 15 -12.457 7.538 -4.562 1.00 0.00 N ATOM 0 H LYS A 15 -8.804 3.711 -1.731 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.481 5.943 -3.166 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.988 5.791 -0.480 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.822 7.209 -1.495 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.084 4.782 -2.761 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.035 5.624 -1.554 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.945 7.710 -3.113 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.329 6.471 -4.292 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -12.622 6.341 -2.794 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.198 8.014 -2.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -13.465 7.795 -4.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.892 8.345 -4.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.304 6.724 -5.191 1.00 0.00 H new ATOM 216 N ILE A 16 -6.285 4.875 -0.332 1.00 0.00 N ATOM 217 CA ILE A 16 -5.095 5.049 0.557 1.00 0.00 C ATOM 218 C ILE A 16 -3.997 4.032 0.212 1.00 0.00 C ATOM 219 O ILE A 16 -4.026 2.907 0.668 1.00 0.00 O ATOM 220 CB ILE A 16 -5.636 4.815 1.966 1.00 0.00 C ATOM 221 CG1 ILE A 16 -6.431 6.045 2.420 1.00 0.00 C ATOM 222 CG2 ILE A 16 -4.476 4.576 2.925 1.00 0.00 C ATOM 223 CD1 ILE A 16 -5.470 7.190 2.751 1.00 0.00 C ATOM 0 H ILE A 16 -6.903 4.101 -0.087 1.00 0.00 H new ATOM 0 HA ILE A 16 -4.636 6.032 0.448 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.289 3.942 1.963 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.122 6.353 1.635 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.032 5.798 3.295 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.863 4.409 3.930 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.912 3.700 2.603 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.821 5.447 2.928 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.040 8.062 3.073 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -4.797 6.881 3.551 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -4.888 7.444 1.865 1.00 0.00 H new ATOM 235 N PRO A 17 -3.064 4.475 -0.595 1.00 0.00 N ATOM 236 CA PRO A 17 -1.936 3.607 -1.036 1.00 0.00 C ATOM 237 C PRO A 17 -0.955 3.302 0.101 1.00 0.00 C ATOM 238 O PRO A 17 -1.152 3.676 1.242 1.00 0.00 O ATOM 239 CB PRO A 17 -1.250 4.439 -2.117 1.00 0.00 C ATOM 240 CG PRO A 17 -1.602 5.853 -1.792 1.00 0.00 C ATOM 241 CD PRO A 17 -2.971 5.821 -1.168 1.00 0.00 C ATOM 0 HA PRO A 17 -2.284 2.634 -1.382 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.171 4.288 -2.107 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.601 4.163 -3.111 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -0.874 6.286 -1.107 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.600 6.470 -2.691 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.080 6.590 -0.403 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.752 5.995 -1.908 1.00 0.00 H new ATOM 249 N CYS A 18 0.104 2.613 -0.227 1.00 0.00 N ATOM 250 CA CYS A 18 1.139 2.251 0.790 1.00 0.00 C ATOM 251 C CYS A 18 1.796 3.515 1.362 1.00 0.00 C ATOM 252 O CYS A 18 2.395 4.303 0.659 1.00 0.00 O ATOM 253 CB CYS A 18 2.137 1.370 0.017 1.00 0.00 C ATOM 254 SG CYS A 18 3.774 1.389 0.799 1.00 0.00 S ATOM 0 H CYS A 18 0.301 2.279 -1.171 1.00 0.00 H new ATOM 0 HA CYS A 18 0.730 1.725 1.653 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.764 0.347 -0.027 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.218 1.724 -1.011 1.00 0.00 H new ATOM 259 N CYS A 19 1.674 3.694 2.650 1.00 0.00 N ATOM 260 CA CYS A 19 2.269 4.883 3.332 1.00 0.00 C ATOM 261 C CYS A 19 3.645 5.106 2.762 1.00 0.00 C ATOM 262 O CYS A 19 4.103 6.216 2.574 1.00 0.00 O ATOM 263 CB CYS A 19 2.352 4.478 4.807 1.00 0.00 C ATOM 264 SG CYS A 19 1.834 5.861 5.852 1.00 0.00 S ATOM 0 H CYS A 19 1.178 3.055 3.271 1.00 0.00 H new ATOM 0 HA CYS A 19 1.696 5.801 3.203 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.716 3.612 4.992 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.372 4.184 5.056 1.00 0.00 H new ATOM 269 N GLY A 20 4.280 4.033 2.440 1.00 0.00 N ATOM 270 CA GLY A 20 5.619 4.123 1.819 1.00 0.00 C ATOM 271 C GLY A 20 5.391 4.045 0.323 1.00 0.00 C ATOM 272 O GLY A 20 4.782 4.916 -0.265 1.00 0.00 O ATOM 0 H GLY A 20 3.929 3.085 2.580 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.113 5.056 2.090 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.262 3.311 2.159 1.00 0.00 H new ATOM 276 N SER A 21 5.816 2.992 -0.293 1.00 0.00 N ATOM 277 CA SER A 21 5.551 2.855 -1.741 1.00 0.00 C ATOM 278 C SER A 21 5.231 1.396 -2.055 1.00 0.00 C ATOM 279 O SER A 21 5.916 0.495 -1.613 1.00 0.00 O ATOM 280 CB SER A 21 6.829 3.311 -2.442 1.00 0.00 C ATOM 281 OG SER A 21 6.523 4.380 -3.327 1.00 0.00 O ATOM 0 H SER A 21 6.332 2.224 0.137 1.00 0.00 H new ATOM 0 HA SER A 21 4.701 3.451 -2.073 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.566 3.632 -1.706 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.270 2.481 -2.994 1.00 0.00 H new ATOM 0 HG SER A 21 7.341 4.676 -3.777 1.00 0.00 H new ATOM 287 N CYS A 22 4.195 1.148 -2.804 1.00 0.00 N ATOM 288 CA CYS A 22 3.841 -0.262 -3.122 1.00 0.00 C ATOM 289 C CYS A 22 4.746 -0.796 -4.229 1.00 0.00 C ATOM 290 O CYS A 22 4.777 -0.282 -5.329 1.00 0.00 O ATOM 291 CB CYS A 22 2.391 -0.213 -3.594 1.00 0.00 C ATOM 292 SG CYS A 22 1.823 -1.897 -3.935 1.00 0.00 S ATOM 0 H CYS A 22 3.581 1.855 -3.208 1.00 0.00 H new ATOM 0 HA CYS A 22 3.966 -0.921 -2.263 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.763 0.249 -2.832 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.308 0.401 -4.491 1.00 0.00 H new ATOM 297 N VAL A 23 5.479 -1.833 -3.942 1.00 0.00 N ATOM 298 CA VAL A 23 6.382 -2.415 -4.967 1.00 0.00 C ATOM 299 C VAL A 23 6.340 -3.933 -4.842 1.00 0.00 C ATOM 300 O VAL A 23 5.934 -4.453 -3.834 1.00 0.00 O ATOM 301 CB VAL A 23 7.778 -1.874 -4.640 1.00 0.00 C ATOM 302 CG1 VAL A 23 8.662 -1.965 -5.884 1.00 0.00 C ATOM 303 CG2 VAL A 23 7.674 -0.410 -4.202 1.00 0.00 C ATOM 0 H VAL A 23 5.491 -2.304 -3.037 1.00 0.00 H new ATOM 0 HA VAL A 23 6.097 -2.155 -5.987 1.00 0.00 H new ATOM 0 HB VAL A 23 8.214 -2.465 -3.834 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.656 -1.581 -5.653 1.00 0.00 H new ATOM 0 HG12 VAL A 23 8.740 -3.005 -6.200 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.222 -1.374 -6.687 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.668 -0.028 -3.970 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.237 0.181 -5.007 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.043 -0.339 -3.316 1.00 0.00 H new ATOM 313 N ARG A 24 6.744 -4.636 -5.855 1.00 0.00 N ATOM 314 CA ARG A 24 6.720 -6.129 -5.807 1.00 0.00 C ATOM 315 C ARG A 24 5.498 -6.654 -5.054 1.00 0.00 C ATOM 316 O ARG A 24 5.510 -7.725 -4.479 1.00 0.00 O ATOM 317 CB ARG A 24 8.032 -6.553 -5.133 1.00 0.00 C ATOM 318 CG ARG A 24 7.901 -6.456 -3.611 1.00 0.00 C ATOM 319 CD ARG A 24 9.231 -6.839 -2.956 1.00 0.00 C ATOM 320 NE ARG A 24 9.643 -8.107 -3.618 1.00 0.00 N ATOM 321 CZ ARG A 24 9.738 -9.204 -2.918 1.00 0.00 C ATOM 322 NH1 ARG A 24 8.744 -9.581 -2.163 1.00 0.00 N ATOM 323 NH2 ARG A 24 10.828 -9.921 -2.971 1.00 0.00 N ATOM 0 H ARG A 24 7.095 -4.241 -6.727 1.00 0.00 H new ATOM 0 HA ARG A 24 6.641 -6.552 -6.809 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.283 -7.574 -5.419 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.848 -5.917 -5.476 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.621 -5.442 -3.324 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.108 -7.117 -3.261 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.979 -6.059 -3.099 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.115 -6.976 -1.881 1.00 0.00 H new ATOM 0 HE ARG A 24 9.851 -8.118 -4.617 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.894 -9.019 -2.120 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.816 -10.438 -1.615 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.606 -9.624 -3.560 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.902 -10.778 -2.423 1.00 0.00 H new ATOM 337 N GLY A 25 4.432 -5.923 -5.111 1.00 0.00 N ATOM 338 CA GLY A 25 3.163 -6.365 -4.468 1.00 0.00 C ATOM 339 C GLY A 25 3.087 -5.946 -2.999 1.00 0.00 C ATOM 340 O GLY A 25 2.012 -5.846 -2.441 1.00 0.00 O ATOM 0 H GLY A 25 4.379 -5.020 -5.583 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.316 -5.943 -5.009 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.079 -7.449 -4.540 1.00 0.00 H new ATOM 344 N LYS A 26 4.194 -5.728 -2.346 1.00 0.00 N ATOM 345 CA LYS A 26 4.111 -5.359 -0.910 1.00 0.00 C ATOM 346 C LYS A 26 4.552 -3.914 -0.644 1.00 0.00 C ATOM 347 O LYS A 26 5.429 -3.382 -1.293 1.00 0.00 O ATOM 348 CB LYS A 26 5.041 -6.342 -0.199 1.00 0.00 C ATOM 349 CG LYS A 26 4.468 -6.683 1.178 1.00 0.00 C ATOM 350 CD LYS A 26 5.513 -6.377 2.253 1.00 0.00 C ATOM 351 CE LYS A 26 5.936 -7.677 2.939 1.00 0.00 C ATOM 352 NZ LYS A 26 7.423 -7.606 3.006 1.00 0.00 N ATOM 0 H LYS A 26 5.134 -5.788 -2.737 1.00 0.00 H new ATOM 0 HA LYS A 26 3.082 -5.414 -0.555 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.151 -7.249 -0.793 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.035 -5.907 -0.093 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.562 -6.105 1.361 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.187 -7.736 1.217 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.380 -5.891 1.805 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.103 -5.683 2.987 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.499 -7.760 3.934 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.607 -8.548 2.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.791 -8.464 3.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.811 -7.534 2.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.706 -6.770 3.556 1.00 0.00 H new ATOM 366 N CYS A 27 3.945 -3.290 0.336 1.00 0.00 N ATOM 367 CA CYS A 27 4.307 -1.886 0.701 1.00 0.00 C ATOM 368 C CYS A 27 5.729 -1.851 1.271 1.00 0.00 C ATOM 369 O CYS A 27 5.971 -2.233 2.396 1.00 0.00 O ATOM 370 CB CYS A 27 3.273 -1.482 1.761 1.00 0.00 C ATOM 371 SG CYS A 27 3.629 0.175 2.411 1.00 0.00 S ATOM 0 H CYS A 27 3.205 -3.700 0.905 1.00 0.00 H new ATOM 0 HA CYS A 27 4.294 -1.206 -0.151 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.274 -1.500 1.326 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.279 -2.206 2.576 1.00 0.00 H new ATOM 376 N SER A 28 6.671 -1.408 0.493 1.00 0.00 N ATOM 377 CA SER A 28 8.081 -1.352 0.978 1.00 0.00 C ATOM 378 C SER A 28 8.355 -0.002 1.648 1.00 0.00 C ATOM 379 O SER A 28 8.033 1.012 1.050 1.00 0.00 O ATOM 380 CB SER A 28 8.938 -1.513 -0.277 1.00 0.00 C ATOM 381 OG SER A 28 9.030 -2.891 -0.608 1.00 0.00 O ATOM 382 OXT SER A 28 8.883 -0.006 2.747 1.00 0.00 O ATOM 0 H SER A 28 6.529 -1.080 -0.462 1.00 0.00 H new ATOM 0 HA SER A 28 8.295 -2.123 1.718 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.499 -0.957 -1.105 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.933 -1.101 -0.108 1.00 0.00 H new ATOM 0 HG SER A 28 9.578 -2.998 -1.414 1.00 0.00 H new