USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 184 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 NoAdj-H: A 19 HIS HD1 : A 19 HIS ND1 : A 26 ZNZN :(H bumps) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -3.58! C(o=-3.6!,f=-6.8!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -11.7! C(o=-12!,f=-11!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.362 4.160 6.330 1.00 0.00 N ATOM 2 CA ALA A 1 -1.801 2.807 6.581 1.00 0.00 C ATOM 3 C ALA A 1 -2.653 1.729 5.921 1.00 0.00 C ATOM 4 O ALA A 1 -3.579 1.197 6.531 1.00 0.00 O ATOM 5 CB ALA A 1 -1.692 2.550 8.076 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.763 4.875 6.790 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.391 4.339 5.306 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.325 4.214 6.718 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.804 2.767 6.142 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.280 1.555 8.245 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.037 3.296 8.527 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.681 2.615 8.529 1.00 0.00 H new ATOM 13 N VAL A 2 -2.333 1.417 4.666 1.00 0.00 N ATOM 14 CA VAL A 2 -3.063 0.403 3.906 1.00 0.00 C ATOM 15 C VAL A 2 -4.575 0.548 4.082 1.00 0.00 C ATOM 16 O VAL A 2 -5.315 -0.433 4.023 1.00 0.00 O ATOM 17 CB VAL A 2 -2.635 -1.025 4.308 1.00 0.00 C ATOM 18 CG1 VAL A 2 -3.041 -1.334 5.743 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.224 -2.048 3.350 1.00 0.00 C ATOM 0 H VAL A 2 -1.569 1.855 4.152 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.814 0.563 2.857 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.548 -1.082 4.248 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.727 -2.346 6.000 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.563 -0.624 6.417 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.124 -1.254 5.840 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.912 -3.049 3.649 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.312 -1.985 3.374 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.871 -1.845 2.339 1.00 0.00 H new ATOM 29 N TYR A 3 -5.024 1.781 4.297 1.00 0.00 N ATOM 30 CA TYR A 3 -6.443 2.057 4.478 1.00 0.00 C ATOM 31 C TYR A 3 -7.035 2.674 3.216 1.00 0.00 C ATOM 32 O TYR A 3 -8.115 2.286 2.769 1.00 0.00 O ATOM 33 CB TYR A 3 -6.656 2.992 5.671 1.00 0.00 C ATOM 34 CG TYR A 3 -7.055 2.272 6.940 1.00 0.00 C ATOM 35 CD1 TYR A 3 -8.370 1.879 7.153 1.00 0.00 C ATOM 36 CD2 TYR A 3 -6.116 1.987 7.924 1.00 0.00 C ATOM 37 CE1 TYR A 3 -8.738 1.221 8.311 1.00 0.00 C ATOM 38 CE2 TYR A 3 -6.477 1.330 9.084 1.00 0.00 C ATOM 39 CZ TYR A 3 -7.789 0.948 9.273 1.00 0.00 C ATOM 40 OH TYR A 3 -8.152 0.295 10.428 1.00 0.00 O ATOM 0 H TYR A 3 -4.424 2.604 4.350 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.953 1.114 4.675 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.738 3.550 5.853 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.427 3.720 5.418 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.117 2.091 6.402 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.088 2.284 7.779 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -9.765 0.922 8.462 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -5.736 1.116 9.840 1.00 0.00 H new ATOM 0 HH TYR A 3 -7.365 0.180 11.000 1.00 0.00 H new ATOM 50 N TYR A 4 -6.318 3.633 2.642 1.00 0.00 N ATOM 51 CA TYR A 4 -6.767 4.301 1.426 1.00 0.00 C ATOM 52 C TYR A 4 -6.087 3.704 0.196 1.00 0.00 C ATOM 53 O TYR A 4 -5.978 4.356 -0.843 1.00 0.00 O ATOM 54 CB TYR A 4 -6.478 5.801 1.505 1.00 0.00 C ATOM 55 CG TYR A 4 -7.488 6.569 2.329 1.00 0.00 C ATOM 56 CD1 TYR A 4 -7.603 6.357 3.697 1.00 0.00 C ATOM 57 CD2 TYR A 4 -8.324 7.508 1.738 1.00 0.00 C ATOM 58 CE1 TYR A 4 -8.524 7.057 4.452 1.00 0.00 C ATOM 59 CE2 TYR A 4 -9.248 8.212 2.486 1.00 0.00 C ATOM 60 CZ TYR A 4 -9.344 7.983 3.842 1.00 0.00 C ATOM 61 OH TYR A 4 -10.263 8.683 4.591 1.00 0.00 O ATOM 0 H TYR A 4 -5.422 3.966 2.999 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.843 4.151 1.335 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.486 5.950 1.931 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.457 6.212 0.496 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -6.962 5.633 4.178 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -8.250 7.691 0.676 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -8.602 6.880 5.515 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -9.892 8.938 2.011 1.00 0.00 H new ATOM 0 HH TYR A 4 -10.760 9.296 4.010 1.00 0.00 H new ATOM 71 N CYS A 5 -5.631 2.461 0.322 1.00 0.00 N ATOM 72 CA CYS A 5 -4.962 1.775 -0.777 1.00 0.00 C ATOM 73 C CYS A 5 -5.966 1.375 -1.855 1.00 0.00 C ATOM 74 O CYS A 5 -6.380 0.219 -1.934 1.00 0.00 O ATOM 75 CB CYS A 5 -4.224 0.538 -0.255 1.00 0.00 C ATOM 76 SG CYS A 5 -3.515 -0.523 -1.557 1.00 0.00 S ATOM 0 H CYS A 5 -5.713 1.908 1.175 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.238 2.458 -1.220 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.423 0.862 0.409 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.914 -0.056 0.344 1.00 0.00 H new ATOM 81 N ILE A 6 -6.353 2.341 -2.683 1.00 0.00 N ATOM 82 CA ILE A 6 -7.308 2.090 -3.756 1.00 0.00 C ATOM 83 C ILE A 6 -6.779 1.042 -4.729 1.00 0.00 C ATOM 84 O ILE A 6 -7.552 0.304 -5.340 1.00 0.00 O ATOM 85 CB ILE A 6 -7.630 3.380 -4.534 1.00 0.00 C ATOM 86 CG1 ILE A 6 -6.340 4.052 -5.007 1.00 0.00 C ATOM 87 CG2 ILE A 6 -8.445 4.331 -3.670 1.00 0.00 C ATOM 88 CD1 ILE A 6 -6.552 5.039 -6.134 1.00 0.00 C ATOM 0 H ILE A 6 -6.020 3.304 -2.631 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.220 1.719 -3.288 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.223 3.119 -5.411 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.878 4.568 -4.165 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.639 3.284 -5.334 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.664 5.238 -4.234 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.379 3.849 -3.380 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.877 4.588 -2.776 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.595 5.477 -6.419 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.985 4.524 -6.992 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.229 5.828 -5.805 1.00 0.00 H new ATOM 100 N LEU A 7 -5.459 0.982 -4.869 1.00 0.00 N ATOM 101 CA LEU A 7 -4.825 0.025 -5.769 1.00 0.00 C ATOM 102 C LEU A 7 -5.229 -1.407 -5.415 1.00 0.00 C ATOM 103 O LEU A 7 -4.813 -1.940 -4.386 1.00 0.00 O ATOM 104 CB LEU A 7 -3.303 0.167 -5.705 1.00 0.00 C ATOM 105 CG LEU A 7 -2.577 -0.045 -7.033 1.00 0.00 C ATOM 106 CD1 LEU A 7 -1.196 0.592 -6.995 1.00 0.00 C ATOM 107 CD2 LEU A 7 -2.473 -1.529 -7.353 1.00 0.00 C ATOM 0 H LEU A 7 -4.806 1.586 -4.370 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.162 0.239 -6.783 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.062 1.162 -5.331 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.917 -0.548 -4.979 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.155 0.437 -7.822 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.694 0.431 -7.949 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.294 1.662 -6.813 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.609 0.140 -6.196 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.953 -1.661 -8.302 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.918 -2.034 -6.562 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.473 -1.957 -7.424 1.00 0.00 H new ATOM 119 N PRO A 8 -6.048 -2.054 -6.266 1.00 0.00 N ATOM 120 CA PRO A 8 -6.501 -3.430 -6.028 1.00 0.00 C ATOM 121 C PRO A 8 -5.342 -4.382 -5.755 1.00 0.00 C ATOM 122 O PRO A 8 -5.381 -5.166 -4.806 1.00 0.00 O ATOM 123 CB PRO A 8 -7.203 -3.805 -7.336 1.00 0.00 C ATOM 124 CG PRO A 8 -7.642 -2.507 -7.915 1.00 0.00 C ATOM 125 CD PRO A 8 -6.597 -1.502 -7.519 1.00 0.00 C ATOM 0 HA PRO A 8 -7.142 -3.501 -5.149 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.528 -4.331 -8.011 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.051 -4.465 -7.155 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.729 -2.573 -9.000 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.622 -2.221 -7.534 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.827 -1.400 -8.284 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.028 -0.513 -7.367 1.00 0.00 H new ATOM 133 N LYS A 9 -4.312 -4.309 -6.591 1.00 0.00 N ATOM 134 CA LYS A 9 -3.141 -5.165 -6.439 1.00 0.00 C ATOM 135 C LYS A 9 -1.854 -4.356 -6.556 1.00 0.00 C ATOM 136 O LYS A 9 -1.381 -4.076 -7.657 1.00 0.00 O ATOM 137 CB LYS A 9 -3.155 -6.275 -7.491 1.00 0.00 C ATOM 138 CG LYS A 9 -2.601 -7.598 -6.988 1.00 0.00 C ATOM 139 CD LYS A 9 -3.107 -8.767 -7.819 1.00 0.00 C ATOM 140 CE LYS A 9 -3.272 -10.020 -6.974 1.00 0.00 C ATOM 141 NZ LYS A 9 -3.730 -11.181 -7.786 1.00 0.00 N ATOM 0 H LYS A 9 -4.264 -3.666 -7.381 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.178 -5.613 -5.446 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.179 -6.426 -7.834 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.574 -5.952 -8.355 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.512 -7.573 -7.019 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.887 -7.741 -5.946 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.062 -8.505 -8.274 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.410 -8.965 -8.633 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.323 -10.263 -6.496 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.990 -9.828 -6.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.830 -12.015 -7.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.648 -10.959 -8.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.032 -11.381 -8.531 1.00 0.00 H new ATOM 155 N CYS A 10 -1.291 -3.982 -5.411 1.00 0.00 N ATOM 156 CA CYS A 10 -0.057 -3.204 -5.383 1.00 0.00 C ATOM 157 C CYS A 10 1.084 -4.017 -4.779 1.00 0.00 C ATOM 158 O CYS A 10 2.216 -3.967 -5.259 1.00 0.00 O ATOM 159 CB CYS A 10 -0.261 -1.914 -4.585 1.00 0.00 C ATOM 160 SG CYS A 10 -0.569 -2.178 -2.808 1.00 0.00 S ATOM 0 H CYS A 10 -1.670 -4.205 -4.491 1.00 0.00 H new ATOM 0 HA CYS A 10 0.207 -2.949 -6.409 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.622 -1.285 -4.700 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.101 -1.365 -5.011 1.00 0.00 H new ATOM 165 N ALA A 11 0.776 -4.765 -3.725 1.00 0.00 N ATOM 166 CA ALA A 11 1.774 -5.591 -3.055 1.00 0.00 C ATOM 167 C ALA A 11 1.217 -6.973 -2.735 1.00 0.00 C ATOM 168 O ALA A 11 1.863 -7.989 -2.991 1.00 0.00 O ATOM 169 CB ALA A 11 2.257 -4.907 -1.784 1.00 0.00 C ATOM 0 H ALA A 11 -0.157 -4.816 -3.316 1.00 0.00 H new ATOM 0 HA ALA A 11 2.620 -5.717 -3.731 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.002 -5.534 -1.294 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.702 -3.944 -2.036 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.414 -4.752 -1.111 1.00 0.00 H new ATOM 175 N ALA A 12 0.012 -7.005 -2.174 1.00 0.00 N ATOM 176 CA ALA A 12 -0.636 -8.262 -1.820 1.00 0.00 C ATOM 177 C ALA A 12 0.163 -9.016 -0.761 1.00 0.00 C ATOM 178 O ALA A 12 0.401 -10.218 -0.885 1.00 0.00 O ATOM 179 CB ALA A 12 -0.824 -9.127 -3.058 1.00 0.00 C ATOM 0 H ALA A 12 -0.536 -6.173 -1.955 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.615 -8.030 -1.400 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.309 -10.062 -2.778 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.445 -8.598 -3.781 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.148 -9.341 -3.503 1.00 0.00 H new ATOM 185 N ALA A 13 0.575 -8.302 0.282 1.00 0.00 N ATOM 186 CA ALA A 13 1.346 -8.905 1.363 1.00 0.00 C ATOM 187 C ALA A 13 0.859 -8.429 2.731 1.00 0.00 C ATOM 188 O ALA A 13 1.528 -8.637 3.743 1.00 0.00 O ATOM 189 CB ALA A 13 2.825 -8.591 1.192 1.00 0.00 C ATOM 0 H ALA A 13 0.388 -7.306 0.401 1.00 0.00 H new ATOM 0 HA ALA A 13 1.202 -9.984 1.315 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.390 -9.047 2.005 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.174 -8.990 0.240 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.972 -7.511 1.209 1.00 0.00 H new ATOM 195 N ALA A 14 -0.311 -7.792 2.757 1.00 0.00 N ATOM 196 CA ALA A 14 -0.883 -7.291 4.003 1.00 0.00 C ATOM 197 C ALA A 14 0.109 -6.413 4.761 1.00 0.00 C ATOM 198 O ALA A 14 0.018 -6.270 5.980 1.00 0.00 O ATOM 199 CB ALA A 14 -1.338 -8.450 4.877 1.00 0.00 C ATOM 0 H ALA A 14 -0.880 -7.612 1.930 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.746 -6.675 3.750 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.763 -8.063 5.803 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.093 -9.031 4.347 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.485 -9.088 5.108 1.00 0.00 H new ATOM 205 N ASN A 15 1.055 -5.826 4.034 1.00 0.00 N ATOM 206 CA ASN A 15 2.059 -4.963 4.641 1.00 0.00 C ATOM 207 C ASN A 15 1.781 -3.503 4.324 1.00 0.00 C ATOM 208 O ASN A 15 1.342 -3.164 3.225 1.00 0.00 O ATOM 209 CB ASN A 15 3.459 -5.348 4.158 1.00 0.00 C ATOM 210 CG ASN A 15 3.499 -5.665 2.675 1.00 0.00 C ATOM 211 OD1 ASN A 15 2.589 -5.310 1.927 1.00 0.00 O ATOM 212 ND2 ASN A 15 4.559 -6.339 2.243 1.00 0.00 N ATOM 0 H ASN A 15 1.146 -5.933 3.024 1.00 0.00 H new ATOM 0 HA ASN A 15 2.010 -5.097 5.722 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.149 -4.532 4.370 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.808 -6.214 4.720 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.641 -6.582 1.256 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.291 -6.614 2.899 1.00 0.00 H new ATOM 219 N VAL A 16 2.028 -2.646 5.303 1.00 0.00 N ATOM 220 CA VAL A 16 1.796 -1.220 5.152 1.00 0.00 C ATOM 221 C VAL A 16 3.095 -0.472 4.861 1.00 0.00 C ATOM 222 O VAL A 16 3.148 0.384 3.978 1.00 0.00 O ATOM 223 CB VAL A 16 1.114 -0.651 6.417 1.00 0.00 C ATOM 224 CG1 VAL A 16 2.132 -0.168 7.446 1.00 0.00 C ATOM 225 CG2 VAL A 16 0.148 0.462 6.048 1.00 0.00 C ATOM 0 H VAL A 16 2.392 -2.917 6.216 1.00 0.00 H new ATOM 0 HA VAL A 16 1.133 -1.076 4.299 1.00 0.00 H new ATOM 0 HB VAL A 16 0.551 -1.462 6.878 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.609 0.224 8.319 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.768 -1.001 7.747 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.747 0.618 7.008 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.322 0.850 6.952 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.691 1.264 5.548 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.619 0.071 5.379 1.00 0.00 H new ATOM 235 N ALA A 17 4.138 -0.801 5.614 1.00 0.00 N ATOM 236 CA ALA A 17 5.438 -0.163 5.441 1.00 0.00 C ATOM 237 C ALA A 17 6.004 -0.434 4.052 1.00 0.00 C ATOM 238 O ALA A 17 6.813 0.339 3.539 1.00 0.00 O ATOM 239 CB ALA A 17 6.407 -0.645 6.510 1.00 0.00 C ATOM 0 H ALA A 17 4.109 -1.506 6.351 1.00 0.00 H new ATOM 0 HA ALA A 17 5.303 0.914 5.545 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.374 -0.161 6.370 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.015 -0.394 7.496 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.527 -1.726 6.432 1.00 0.00 H new ATOM 245 N ALA A 18 5.576 -1.537 3.447 1.00 0.00 N ATOM 246 CA ALA A 18 6.044 -1.910 2.118 1.00 0.00 C ATOM 247 C ALA A 18 5.034 -1.525 1.037 1.00 0.00 C ATOM 248 O ALA A 18 5.340 -1.585 -0.154 1.00 0.00 O ATOM 249 CB ALA A 18 6.332 -3.403 2.061 1.00 0.00 C ATOM 0 H ALA A 18 4.906 -2.188 3.856 1.00 0.00 H new ATOM 0 HA ALA A 18 6.965 -1.360 1.924 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.681 -3.668 1.063 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.100 -3.654 2.792 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.421 -3.958 2.287 1.00 0.00 H new ATOM 255 N HIS A 19 3.831 -1.133 1.452 1.00 0.00 N ATOM 256 CA HIS A 19 2.793 -0.747 0.505 1.00 0.00 C ATOM 257 C HIS A 19 2.951 0.717 0.085 1.00 0.00 C ATOM 258 O HIS A 19 3.050 1.025 -1.099 1.00 0.00 O ATOM 259 CB HIS A 19 1.398 -0.999 1.107 1.00 0.00 C ATOM 260 CG HIS A 19 0.454 0.161 0.988 1.00 0.00 C ATOM 261 ND1 HIS A 19 -0.391 0.304 -0.091 1.00 0.00 N ATOM 262 CD2 HIS A 19 0.292 1.221 1.817 1.00 0.00 C ATOM 263 CE1 HIS A 19 -1.031 1.438 0.102 1.00 0.00 C ATOM 264 NE2 HIS A 19 -0.656 2.030 1.245 1.00 0.00 N ATOM 0 H HIS A 19 3.554 -1.075 2.432 1.00 0.00 H new ATOM 0 HA HIS A 19 2.898 -1.362 -0.389 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.954 -1.865 0.616 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.511 -1.254 2.161 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.810 1.395 2.749 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.768 1.842 -0.577 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.008 2.912 1.617 1.00 0.00 H new ATOM 272 N THR A 20 2.967 1.618 1.063 1.00 0.00 N ATOM 273 CA THR A 20 3.100 3.049 0.788 1.00 0.00 C ATOM 274 C THR A 20 4.208 3.332 -0.227 1.00 0.00 C ATOM 275 O THR A 20 4.164 4.335 -0.939 1.00 0.00 O ATOM 276 CB THR A 20 3.377 3.812 2.085 1.00 0.00 C ATOM 277 OG1 THR A 20 3.445 5.206 1.841 1.00 0.00 O ATOM 278 CG2 THR A 20 4.667 3.399 2.759 1.00 0.00 C ATOM 0 H THR A 20 2.890 1.385 2.053 1.00 0.00 H new ATOM 0 HA THR A 20 2.158 3.389 0.358 1.00 0.00 H new ATOM 0 HB THR A 20 2.547 3.567 2.748 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.621 5.677 2.682 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.802 3.979 3.672 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.625 2.338 3.005 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.504 3.582 2.086 1.00 0.00 H new ATOM 286 N THR A 21 5.199 2.447 -0.288 1.00 0.00 N ATOM 287 CA THR A 21 6.315 2.607 -1.217 1.00 0.00 C ATOM 288 C THR A 21 5.823 2.897 -2.636 1.00 0.00 C ATOM 289 O THR A 21 6.397 3.722 -3.346 1.00 0.00 O ATOM 290 CB THR A 21 7.185 1.348 -1.214 1.00 0.00 C ATOM 291 OG1 THR A 21 8.421 1.591 -1.862 1.00 0.00 O ATOM 292 CG2 THR A 21 6.534 0.161 -1.894 1.00 0.00 C ATOM 0 H THR A 21 5.253 1.611 0.295 1.00 0.00 H new ATOM 0 HA THR A 21 6.908 3.459 -0.885 1.00 0.00 H new ATOM 0 HB THR A 21 7.331 1.104 -0.162 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.963 0.775 -1.848 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.207 -0.695 -1.854 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.603 -0.085 -1.383 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.323 0.408 -2.934 1.00 0.00 H new ATOM 300 N HIS A 22 4.760 2.210 -3.037 1.00 0.00 N ATOM 301 CA HIS A 22 4.192 2.386 -4.372 1.00 0.00 C ATOM 302 C HIS A 22 2.913 3.209 -4.323 1.00 0.00 C ATOM 303 O HIS A 22 2.619 3.980 -5.236 1.00 0.00 O ATOM 304 CB HIS A 22 3.894 1.029 -5.016 1.00 0.00 C ATOM 305 CG HIS A 22 3.354 0.011 -4.057 1.00 0.00 C ATOM 306 ND1 HIS A 22 4.001 -1.175 -3.787 1.00 0.00 N ATOM 307 CD2 HIS A 22 2.230 0.005 -3.292 1.00 0.00 C ATOM 308 CE1 HIS A 22 3.307 -1.864 -2.903 1.00 0.00 C ATOM 309 NE2 HIS A 22 2.229 -1.171 -2.583 1.00 0.00 N ATOM 0 H HIS A 22 4.273 1.526 -2.459 1.00 0.00 H new ATOM 0 HA HIS A 22 4.930 2.918 -4.972 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.176 1.170 -5.824 1.00 0.00 H new ATOM 0 HB3 HIS A 22 4.808 0.642 -5.466 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.479 0.780 -3.250 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.575 -2.832 -2.507 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.513 -1.462 -1.918 1.00 0.00 H new ATOM 318 N CYS A 23 2.152 3.023 -3.258 1.00 0.00 N ATOM 319 CA CYS A 23 0.897 3.721 -3.081 1.00 0.00 C ATOM 320 C CYS A 23 1.112 5.082 -2.426 1.00 0.00 C ATOM 321 O CYS A 23 1.724 5.181 -1.363 1.00 0.00 O ATOM 322 CB CYS A 23 -0.023 2.862 -2.229 1.00 0.00 C ATOM 323 SG CYS A 23 -1.028 1.668 -3.176 1.00 0.00 S ATOM 0 H CYS A 23 2.388 2.386 -2.497 1.00 0.00 H new ATOM 0 HA CYS A 23 0.444 3.896 -4.057 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.579 2.316 -1.502 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.690 3.514 -1.665 1.00 0.00 H new ATOM 328 N PHE A 24 0.604 6.129 -3.069 1.00 0.00 N ATOM 329 CA PHE A 24 0.740 7.485 -2.550 1.00 0.00 C ATOM 330 C PHE A 24 -0.511 7.903 -1.782 1.00 0.00 C ATOM 331 O PHE A 24 -0.954 9.047 -1.875 1.00 0.00 O ATOM 332 CB PHE A 24 1.004 8.467 -3.692 1.00 0.00 C ATOM 333 CG PHE A 24 0.065 8.304 -4.854 1.00 0.00 C ATOM 334 CD1 PHE A 24 -1.170 8.933 -4.857 1.00 0.00 C ATOM 335 CD2 PHE A 24 0.417 7.521 -5.942 1.00 0.00 C ATOM 336 CE1 PHE A 24 -2.036 8.784 -5.923 1.00 0.00 C ATOM 337 CE2 PHE A 24 -0.444 7.370 -7.011 1.00 0.00 C ATOM 338 CZ PHE A 24 -1.672 8.002 -7.002 1.00 0.00 C ATOM 0 H PHE A 24 0.095 6.064 -3.950 1.00 0.00 H new ATOM 0 HA PHE A 24 1.587 7.501 -1.864 1.00 0.00 H new ATOM 0 HB2 PHE A 24 0.924 9.485 -3.311 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.028 8.338 -4.042 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.459 9.547 -4.016 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.375 7.023 -5.954 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.996 9.278 -5.913 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.157 6.758 -7.854 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.347 7.885 -7.837 1.00 0.00 H new ATOM 348 N LYS A 25 -1.074 6.967 -1.024 1.00 0.00 N ATOM 349 CA LYS A 25 -2.273 7.239 -0.241 1.00 0.00 C ATOM 350 C LYS A 25 -3.430 7.657 -1.143 1.00 0.00 C ATOM 351 O LYS A 25 -4.268 6.790 -1.469 1.00 0.00 O ATOM 352 CB LYS A 25 -1.995 8.332 0.793 1.00 0.00 C ATOM 353 CG LYS A 25 -2.697 8.105 2.122 1.00 0.00 C ATOM 354 CD LYS A 25 -2.021 8.873 3.248 1.00 0.00 C ATOM 355 CE LYS A 25 -1.096 7.976 4.055 1.00 0.00 C ATOM 356 NZ LYS A 25 0.324 8.117 3.629 1.00 0.00 N ATOM 357 OXT LYS A 25 -3.489 8.848 -1.514 1.00 1.00 O ATOM 0 H LYS A 25 -0.719 6.015 -0.936 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.554 6.322 0.277 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.920 8.393 0.965 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.308 9.294 0.386 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.739 8.416 2.042 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.699 7.040 2.356 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.452 9.705 2.833 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.779 9.301 3.904 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.184 8.222 5.113 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.408 6.938 3.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.923 7.489 4.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.413 7.858 2.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.630 9.102 3.760 1.00 0.00 H new TER 371 LYS A 25 HETATM 372 ZN ZN A 26 -1.251 -0.202 -1.842 1.00 1.00 ZN