USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=5 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+ -127:sc= -0.919 (180deg=-1.19) 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= -5.63! C(o=-5.6!,f=-13!) 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= -8.2! C(o=-8.2!,f=-10!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.493 4.787 5.029 1.00 0.00 N ATOM 2 CA ALA A 1 -1.572 3.334 5.331 1.00 0.00 C ATOM 3 C ALA A 1 -2.123 2.557 4.140 1.00 0.00 C ATOM 4 O ALA A 1 -2.228 3.090 3.035 1.00 0.00 O ATOM 5 CB ALA A 1 -2.437 3.098 6.561 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.531 5.130 5.224 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.720 4.946 4.027 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.172 5.303 5.624 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.563 2.974 5.534 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.487 2.030 6.771 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.003 3.616 7.416 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.442 3.479 6.378 1.00 0.00 H new ATOM 13 N VAL A 2 -2.474 1.296 4.371 1.00 0.00 N ATOM 14 CA VAL A 2 -3.014 0.448 3.316 1.00 0.00 C ATOM 15 C VAL A 2 -4.528 0.605 3.210 1.00 0.00 C ATOM 16 O VAL A 2 -5.108 0.415 2.142 1.00 0.00 O ATOM 17 CB VAL A 2 -2.671 -1.037 3.556 1.00 0.00 C ATOM 18 CG1 VAL A 2 -3.265 -1.520 4.870 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.157 -1.893 2.395 1.00 0.00 C ATOM 0 H VAL A 2 -2.394 0.839 5.280 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.553 0.768 2.382 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.587 -1.133 3.619 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -3.011 -2.569 5.020 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.861 -0.928 5.691 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.349 -1.409 4.842 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.906 -2.937 2.583 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.238 -1.792 2.296 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.676 -1.564 1.474 1.00 0.00 H new ATOM 29 N TYR A 3 -5.163 0.956 4.325 1.00 0.00 N ATOM 30 CA TYR A 3 -6.609 1.142 4.355 1.00 0.00 C ATOM 31 C TYR A 3 -7.039 2.203 3.347 1.00 0.00 C ATOM 32 O TYR A 3 -8.139 2.141 2.796 1.00 0.00 O ATOM 33 CB TYR A 3 -7.065 1.541 5.760 1.00 0.00 C ATOM 34 CG TYR A 3 -7.427 0.362 6.636 1.00 0.00 C ATOM 35 CD1 TYR A 3 -6.457 -0.305 7.372 1.00 0.00 C ATOM 36 CD2 TYR A 3 -8.741 -0.081 6.726 1.00 0.00 C ATOM 37 CE1 TYR A 3 -6.785 -1.383 8.174 1.00 0.00 C ATOM 38 CE2 TYR A 3 -9.077 -1.157 7.527 1.00 0.00 C ATOM 39 CZ TYR A 3 -8.096 -1.803 8.247 1.00 0.00 C ATOM 40 OH TYR A 3 -8.426 -2.876 9.044 1.00 0.00 O ATOM 0 H TYR A 3 -4.698 1.117 5.219 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.079 0.196 4.085 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -6.271 2.111 6.242 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.928 2.202 5.679 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.430 0.023 7.317 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.512 0.423 6.162 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.019 -1.893 8.740 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.103 -1.489 7.588 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.390 -3.043 8.985 1.00 0.00 H new ATOM 50 N TYR A 4 -6.163 3.174 3.108 1.00 0.00 N ATOM 51 CA TYR A 4 -6.450 4.246 2.163 1.00 0.00 C ATOM 52 C TYR A 4 -5.823 3.956 0.802 1.00 0.00 C ATOM 53 O TYR A 4 -5.566 4.870 0.019 1.00 0.00 O ATOM 54 CB TYR A 4 -5.931 5.581 2.702 1.00 0.00 C ATOM 55 CG TYR A 4 -6.632 6.040 3.961 1.00 0.00 C ATOM 56 CD1 TYR A 4 -8.018 6.081 4.031 1.00 0.00 C ATOM 57 CD2 TYR A 4 -5.906 6.433 5.078 1.00 0.00 C ATOM 58 CE1 TYR A 4 -8.663 6.500 5.180 1.00 0.00 C ATOM 59 CE2 TYR A 4 -6.544 6.852 6.231 1.00 0.00 C ATOM 60 CZ TYR A 4 -7.921 6.885 6.276 1.00 0.00 C ATOM 61 OH TYR A 4 -8.558 7.302 7.422 1.00 0.00 O ATOM 0 H TYR A 4 -5.249 3.240 3.556 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.531 4.307 2.039 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -4.863 5.492 2.903 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.048 6.344 1.932 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.602 5.781 3.174 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.827 6.411 5.045 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -9.742 6.525 5.219 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -5.966 7.152 7.092 1.00 0.00 H new ATOM 0 HH TYR A 4 -7.891 7.537 8.100 1.00 0.00 H new ATOM 71 N CYS A 5 -5.580 2.678 0.527 1.00 0.00 N ATOM 72 CA CYS A 5 -4.986 2.266 -0.740 1.00 0.00 C ATOM 73 C CYS A 5 -6.071 1.945 -1.765 1.00 0.00 C ATOM 74 O CYS A 5 -6.917 1.081 -1.537 1.00 0.00 O ATOM 75 CB CYS A 5 -4.081 1.050 -0.527 1.00 0.00 C ATOM 76 SG CYS A 5 -3.361 0.374 -2.059 1.00 0.00 S ATOM 0 H CYS A 5 -5.786 1.909 1.165 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.385 3.090 -1.124 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.272 1.327 0.149 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.655 0.266 -0.033 1.00 0.00 H new ATOM 81 N ILE A 6 -6.044 2.651 -2.890 1.00 0.00 N ATOM 82 CA ILE A 6 -7.028 2.445 -3.947 1.00 0.00 C ATOM 83 C ILE A 6 -6.495 1.515 -5.031 1.00 0.00 C ATOM 84 O ILE A 6 -6.800 1.683 -6.213 1.00 0.00 O ATOM 85 CB ILE A 6 -7.445 3.781 -4.592 1.00 0.00 C ATOM 86 CG1 ILE A 6 -6.222 4.500 -5.165 1.00 0.00 C ATOM 87 CG2 ILE A 6 -8.156 4.662 -3.576 1.00 0.00 C ATOM 88 CD1 ILE A 6 -6.567 5.742 -5.957 1.00 0.00 C ATOM 0 H ILE A 6 -5.351 3.371 -3.094 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.898 1.985 -3.479 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.136 3.572 -5.409 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.555 4.774 -4.347 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.673 3.811 -5.806 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.444 5.602 -4.047 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.047 4.151 -3.212 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.487 4.866 -2.740 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.652 6.200 -6.333 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.209 5.472 -6.796 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.089 6.450 -5.314 1.00 0.00 H new ATOM 100 N LEU A 7 -5.700 0.530 -4.626 1.00 0.00 N ATOM 101 CA LEU A 7 -5.129 -0.427 -5.567 1.00 0.00 C ATOM 102 C LEU A 7 -5.558 -1.852 -5.218 1.00 0.00 C ATOM 103 O LEU A 7 -5.487 -2.262 -4.059 1.00 0.00 O ATOM 104 CB LEU A 7 -3.601 -0.322 -5.569 1.00 0.00 C ATOM 105 CG LEU A 7 -2.995 0.275 -6.840 1.00 0.00 C ATOM 106 CD1 LEU A 7 -1.750 1.084 -6.510 1.00 0.00 C ATOM 107 CD2 LEU A 7 -2.669 -0.824 -7.841 1.00 0.00 C ATOM 0 H LEU A 7 -5.437 0.374 -3.653 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.501 -0.190 -6.564 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.293 0.285 -4.718 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.183 -1.318 -5.418 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.729 0.944 -7.290 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.333 1.501 -7.427 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.012 1.894 -5.830 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.011 0.438 -6.037 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.239 -0.382 -8.740 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.953 -1.518 -7.400 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.581 -1.361 -8.102 1.00 0.00 H new ATOM 119 N PRO A 8 -6.010 -2.632 -6.218 1.00 0.00 N ATOM 120 CA PRO A 8 -6.448 -4.015 -6.002 1.00 0.00 C ATOM 121 C PRO A 8 -5.280 -4.960 -5.745 1.00 0.00 C ATOM 122 O PRO A 8 -5.323 -5.782 -4.830 1.00 0.00 O ATOM 123 CB PRO A 8 -7.148 -4.372 -7.313 1.00 0.00 C ATOM 124 CG PRO A 8 -6.495 -3.509 -8.336 1.00 0.00 C ATOM 125 CD PRO A 8 -6.130 -2.230 -7.633 1.00 0.00 C ATOM 0 HA PRO A 8 -7.086 -4.109 -5.123 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.028 -5.429 -7.551 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.219 -4.178 -7.256 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.610 -3.994 -8.747 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.169 -3.316 -9.171 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.196 -1.817 -8.013 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.895 -1.466 -7.769 1.00 0.00 H new ATOM 133 N LYS A 9 -4.235 -4.836 -6.558 1.00 0.00 N ATOM 134 CA LYS A 9 -3.053 -5.678 -6.418 1.00 0.00 C ATOM 135 C LYS A 9 -1.832 -4.842 -6.048 1.00 0.00 C ATOM 136 O LYS A 9 -0.890 -4.718 -6.830 1.00 0.00 O ATOM 137 CB LYS A 9 -2.791 -6.444 -7.717 1.00 0.00 C ATOM 138 CG LYS A 9 -3.703 -7.644 -7.912 1.00 0.00 C ATOM 139 CD LYS A 9 -3.684 -8.130 -9.351 1.00 0.00 C ATOM 140 CE LYS A 9 -4.516 -9.391 -9.524 1.00 0.00 C ATOM 141 NZ LYS A 9 -3.933 -10.306 -10.544 1.00 0.00 N ATOM 0 H LYS A 9 -4.183 -4.160 -7.320 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.237 -6.392 -5.616 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.914 -5.764 -8.560 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.754 -6.781 -7.727 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.390 -8.451 -7.250 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.722 -7.378 -7.630 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.067 -7.347 -10.006 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.656 -8.326 -9.656 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.589 -9.911 -8.569 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.530 -9.119 -9.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.530 -11.153 -10.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.887 -9.819 -11.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.975 -10.586 -10.252 1.00 0.00 H new ATOM 155 N CYS A 10 -1.858 -4.268 -4.850 1.00 0.00 N ATOM 156 CA CYS A 10 -0.754 -3.441 -4.375 1.00 0.00 C ATOM 157 C CYS A 10 0.222 -4.262 -3.540 1.00 0.00 C ATOM 158 O CYS A 10 1.359 -4.499 -3.948 1.00 0.00 O ATOM 159 CB CYS A 10 -1.287 -2.267 -3.552 1.00 0.00 C ATOM 160 SG CYS A 10 -0.381 -0.708 -3.807 1.00 0.00 S ATOM 0 H CYS A 10 -2.631 -4.360 -4.190 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.222 -3.055 -5.244 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.337 -2.110 -3.801 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.246 -2.530 -2.495 1.00 0.00 H new ATOM 165 N ALA A 11 -0.229 -4.692 -2.366 1.00 0.00 N ATOM 166 CA ALA A 11 0.605 -5.485 -1.472 1.00 0.00 C ATOM 167 C ALA A 11 0.288 -6.971 -1.596 1.00 0.00 C ATOM 168 O ALA A 11 -0.871 -7.358 -1.747 1.00 0.00 O ATOM 169 CB ALA A 11 0.420 -5.023 -0.034 1.00 0.00 C ATOM 0 H ALA A 11 -1.167 -4.504 -2.012 1.00 0.00 H new ATOM 0 HA ALA A 11 1.646 -5.338 -1.761 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.048 -5.623 0.625 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.704 -3.974 0.050 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.625 -5.141 0.254 1.00 0.00 H new ATOM 175 N ALA A 12 1.325 -7.800 -1.531 1.00 0.00 N ATOM 176 CA ALA A 12 1.157 -9.244 -1.635 1.00 0.00 C ATOM 177 C ALA A 12 0.585 -9.822 -0.345 1.00 0.00 C ATOM 178 O ALA A 12 -0.362 -10.609 -0.372 1.00 0.00 O ATOM 179 CB ALA A 12 2.485 -9.907 -1.970 1.00 0.00 C ATOM 0 H ALA A 12 2.291 -7.496 -1.407 1.00 0.00 H new ATOM 0 HA ALA A 12 0.450 -9.447 -2.439 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.345 -10.985 -2.045 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.854 -9.522 -2.921 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.209 -9.689 -1.185 1.00 0.00 H new ATOM 185 N ALA A 13 1.166 -9.427 0.782 1.00 0.00 N ATOM 186 CA ALA A 13 0.713 -9.905 2.083 1.00 0.00 C ATOM 187 C ALA A 13 -0.053 -8.819 2.831 1.00 0.00 C ATOM 188 O ALA A 13 -0.065 -8.788 4.061 1.00 0.00 O ATOM 189 CB ALA A 13 1.896 -10.383 2.911 1.00 0.00 C ATOM 0 H ALA A 13 1.951 -8.777 0.821 1.00 0.00 H new ATOM 0 HA ALA A 13 0.036 -10.743 1.918 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.543 -10.737 3.880 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.400 -11.196 2.389 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.594 -9.559 3.058 1.00 0.00 H new ATOM 195 N ALA A 14 -0.694 -7.929 2.079 1.00 0.00 N ATOM 196 CA ALA A 14 -1.464 -6.841 2.670 1.00 0.00 C ATOM 197 C ALA A 14 -0.586 -5.959 3.553 1.00 0.00 C ATOM 198 O ALA A 14 -1.068 -5.342 4.502 1.00 0.00 O ATOM 199 CB ALA A 14 -2.631 -7.396 3.471 1.00 0.00 C ATOM 0 H ALA A 14 -0.695 -7.940 1.059 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.853 -6.224 1.860 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.197 -6.573 3.907 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.280 -7.976 2.814 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.253 -8.038 4.267 1.00 0.00 H new ATOM 205 N ASN A 15 0.704 -5.904 3.235 1.00 0.00 N ATOM 206 CA ASN A 15 1.645 -5.097 4.000 1.00 0.00 C ATOM 207 C ASN A 15 1.578 -3.638 3.580 1.00 0.00 C ATOM 208 O ASN A 15 1.348 -3.321 2.414 1.00 0.00 O ATOM 209 CB ASN A 15 3.067 -5.631 3.828 1.00 0.00 C ATOM 210 CG ASN A 15 3.440 -5.827 2.371 1.00 0.00 C ATOM 211 OD1 ASN A 15 2.602 -5.693 1.480 1.00 0.00 O ATOM 212 ND2 ASN A 15 4.706 -6.146 2.123 1.00 0.00 N ATOM 0 H ASN A 15 1.120 -6.409 2.453 1.00 0.00 H new ATOM 0 HA ASN A 15 1.369 -5.162 5.052 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.770 -4.938 4.290 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.162 -6.580 4.355 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.017 -6.290 1.162 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.367 -6.247 2.893 1.00 0.00 H new ATOM 219 N VAL A 16 1.769 -2.755 4.550 1.00 0.00 N ATOM 220 CA VAL A 16 1.721 -1.323 4.309 1.00 0.00 C ATOM 221 C VAL A 16 3.123 -0.733 4.193 1.00 0.00 C ATOM 222 O VAL A 16 3.401 0.069 3.300 1.00 0.00 O ATOM 223 CB VAL A 16 0.935 -0.621 5.437 1.00 0.00 C ATOM 224 CG1 VAL A 16 1.832 -0.266 6.618 1.00 0.00 C ATOM 225 CG2 VAL A 16 0.225 0.615 4.909 1.00 0.00 C ATOM 0 H VAL A 16 1.960 -3.010 5.519 1.00 0.00 H new ATOM 0 HA VAL A 16 1.209 -1.157 3.361 1.00 0.00 H new ATOM 0 HB VAL A 16 0.185 -1.325 5.798 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.240 0.226 7.390 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.275 -1.175 7.025 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.624 0.405 6.285 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.323 1.094 5.720 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.959 1.312 4.506 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.472 0.326 4.122 1.00 0.00 H new ATOM 235 N ALA A 17 4.001 -1.139 5.102 1.00 0.00 N ATOM 236 CA ALA A 17 5.379 -0.656 5.113 1.00 0.00 C ATOM 237 C ALA A 17 6.020 -0.783 3.734 1.00 0.00 C ATOM 238 O ALA A 17 6.929 -0.027 3.390 1.00 0.00 O ATOM 239 CB ALA A 17 6.194 -1.417 6.147 1.00 0.00 C ATOM 0 H ALA A 17 3.783 -1.804 5.844 1.00 0.00 H new ATOM 0 HA ALA A 17 5.365 0.401 5.380 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.220 -1.048 6.146 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.757 -1.270 7.135 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.191 -2.479 5.903 1.00 0.00 H new ATOM 245 N ALA A 18 5.539 -1.742 2.950 1.00 0.00 N ATOM 246 CA ALA A 18 6.063 -1.966 1.609 1.00 0.00 C ATOM 247 C ALA A 18 5.174 -1.320 0.551 1.00 0.00 C ATOM 248 O ALA A 18 5.620 -1.048 -0.564 1.00 0.00 O ATOM 249 CB ALA A 18 6.205 -3.457 1.343 1.00 0.00 C ATOM 0 H ALA A 18 4.787 -2.376 3.221 1.00 0.00 H new ATOM 0 HA ALA A 18 7.046 -1.499 1.549 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.597 -3.612 0.338 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.889 -3.893 2.071 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.230 -3.937 1.430 1.00 0.00 H new ATOM 255 N HIS A 19 3.912 -1.079 0.900 1.00 0.00 N ATOM 256 CA HIS A 19 2.970 -0.468 -0.029 1.00 0.00 C ATOM 257 C HIS A 19 3.151 1.052 -0.074 1.00 0.00 C ATOM 258 O HIS A 19 3.258 1.642 -1.145 1.00 0.00 O ATOM 259 CB HIS A 19 1.525 -0.840 0.356 1.00 0.00 C ATOM 260 CG HIS A 19 0.617 0.336 0.567 1.00 0.00 C ATOM 261 ND1 HIS A 19 -0.228 0.793 -0.421 1.00 0.00 N ATOM 262 CD2 HIS A 19 0.483 1.127 1.659 1.00 0.00 C ATOM 263 CE1 HIS A 19 -0.841 1.841 0.088 1.00 0.00 C ATOM 264 NE2 HIS A 19 -0.446 2.083 1.346 1.00 0.00 N ATOM 0 H HIS A 19 3.521 -1.297 1.816 1.00 0.00 H new ATOM 0 HA HIS A 19 3.172 -0.854 -1.028 1.00 0.00 H new ATOM 0 HB2 HIS A 19 1.105 -1.472 -0.426 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.547 -1.435 1.269 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.008 1.023 2.597 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.572 2.433 -0.443 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.774 2.834 1.953 1.00 0.00 H new ATOM 272 N THR A 20 3.182 1.682 1.096 1.00 0.00 N ATOM 273 CA THR A 20 3.341 3.134 1.183 1.00 0.00 C ATOM 274 C THR A 20 4.453 3.640 0.263 1.00 0.00 C ATOM 275 O THR A 20 4.425 4.788 -0.183 1.00 0.00 O ATOM 276 CB THR A 20 3.633 3.549 2.626 1.00 0.00 C ATOM 277 OG1 THR A 20 3.730 4.958 2.733 1.00 0.00 O ATOM 278 CG2 THR A 20 4.915 2.959 3.170 1.00 0.00 C ATOM 0 H THR A 20 3.099 1.213 1.998 1.00 0.00 H new ATOM 0 HA THR A 20 2.404 3.586 0.856 1.00 0.00 H new ATOM 0 HB THR A 20 2.798 3.165 3.211 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.915 5.203 3.663 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.062 3.293 4.197 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.853 1.871 3.148 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.755 3.287 2.558 1.00 0.00 H new ATOM 286 N THR A 21 5.427 2.781 -0.019 1.00 0.00 N ATOM 287 CA THR A 21 6.545 3.144 -0.886 1.00 0.00 C ATOM 288 C THR A 21 6.056 3.772 -2.191 1.00 0.00 C ATOM 289 O THR A 21 6.642 4.734 -2.689 1.00 0.00 O ATOM 290 CB THR A 21 7.397 1.909 -1.189 1.00 0.00 C ATOM 291 OG1 THR A 21 8.631 2.282 -1.777 1.00 0.00 O ATOM 292 CG2 THR A 21 6.723 0.923 -2.122 1.00 0.00 C ATOM 0 H THR A 21 5.466 1.827 0.340 1.00 0.00 H new ATOM 0 HA THR A 21 7.151 3.883 -0.361 1.00 0.00 H new ATOM 0 HB THR A 21 7.548 1.423 -0.225 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.161 1.479 -1.962 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.384 0.073 -2.292 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.793 0.575 -1.673 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.507 1.411 -3.072 1.00 0.00 H new ATOM 300 N HIS A 22 4.981 3.216 -2.739 1.00 0.00 N ATOM 301 CA HIS A 22 4.411 3.717 -3.989 1.00 0.00 C ATOM 302 C HIS A 22 3.169 4.554 -3.733 1.00 0.00 C ATOM 303 O HIS A 22 2.916 5.542 -4.423 1.00 0.00 O ATOM 304 CB HIS A 22 4.056 2.555 -4.924 1.00 0.00 C ATOM 305 CG HIS A 22 3.519 1.349 -4.215 1.00 0.00 C ATOM 306 ND1 HIS A 22 4.182 0.141 -4.195 1.00 0.00 N ATOM 307 CD2 HIS A 22 2.387 1.166 -3.486 1.00 0.00 C ATOM 308 CE1 HIS A 22 3.487 -0.730 -3.488 1.00 0.00 C ATOM 309 NE2 HIS A 22 2.396 -0.135 -3.046 1.00 0.00 N ATOM 0 H HIS A 22 4.486 2.419 -2.339 1.00 0.00 H new ATOM 0 HA HIS A 22 5.165 4.346 -4.462 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.317 2.897 -5.649 1.00 0.00 H new ATOM 0 HB3 HIS A 22 4.945 2.269 -5.486 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.624 1.905 -3.290 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.765 -1.757 -3.303 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.675 -0.571 -2.470 1.00 0.00 H new ATOM 318 N CYS A 23 2.390 4.143 -2.746 1.00 0.00 N ATOM 319 CA CYS A 23 1.166 4.831 -2.397 1.00 0.00 C ATOM 320 C CYS A 23 1.436 5.978 -1.428 1.00 0.00 C ATOM 321 O CYS A 23 2.071 5.791 -0.391 1.00 0.00 O ATOM 322 CB CYS A 23 0.201 3.831 -1.776 1.00 0.00 C ATOM 323 SG CYS A 23 -0.881 2.987 -2.978 1.00 0.00 S ATOM 0 H CYS A 23 2.590 3.326 -2.169 1.00 0.00 H new ATOM 0 HA CYS A 23 0.729 5.259 -3.299 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.774 3.081 -1.231 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.421 4.349 -1.046 1.00 0.00 H new ATOM 328 N PHE A 24 0.950 7.166 -1.775 1.00 0.00 N ATOM 329 CA PHE A 24 1.139 8.343 -0.936 1.00 0.00 C ATOM 330 C PHE A 24 -0.095 8.605 -0.078 1.00 0.00 C ATOM 331 O PHE A 24 -0.453 9.755 0.178 1.00 0.00 O ATOM 332 CB PHE A 24 1.442 9.568 -1.800 1.00 0.00 C ATOM 333 CG PHE A 24 0.393 9.844 -2.839 1.00 0.00 C ATOM 334 CD1 PHE A 24 0.478 9.272 -4.098 1.00 0.00 C ATOM 335 CD2 PHE A 24 -0.680 10.676 -2.555 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.486 9.524 -5.056 1.00 0.00 C ATOM 337 CE2 PHE A 24 -1.646 10.931 -3.509 1.00 0.00 C ATOM 338 CZ PHE A 24 -1.549 10.355 -4.761 1.00 0.00 C ATOM 0 H PHE A 24 0.423 7.338 -2.631 1.00 0.00 H new ATOM 0 HA PHE A 24 1.985 8.154 -0.275 1.00 0.00 H new ATOM 0 HB2 PHE A 24 1.542 10.441 -1.155 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.403 9.425 -2.294 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.307 8.622 -4.334 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -0.761 11.129 -1.578 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.408 9.072 -6.034 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.477 11.580 -3.276 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.303 10.554 -5.508 1.00 0.00 H new ATOM 348 N LYS A 25 -0.741 7.531 0.363 1.00 0.00 N ATOM 349 CA LYS A 25 -1.935 7.644 1.192 1.00 0.00 C ATOM 350 C LYS A 25 -3.038 8.400 0.458 1.00 0.00 C ATOM 351 O LYS A 25 -4.125 8.579 1.047 1.00 0.00 O ATOM 352 CB LYS A 25 -1.604 8.353 2.506 1.00 0.00 C ATOM 353 CG LYS A 25 -0.992 7.437 3.554 1.00 0.00 C ATOM 354 CD LYS A 25 0.041 8.166 4.398 1.00 0.00 C ATOM 355 CE LYS A 25 -0.579 9.333 5.150 1.00 0.00 C ATOM 356 NZ LYS A 25 0.451 10.293 5.633 1.00 0.00 N ATOM 357 OXT LYS A 25 -2.805 8.806 -0.700 1.00 1.00 O ATOM 0 H LYS A 25 -0.458 6.572 0.160 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.292 6.637 1.410 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.914 9.172 2.304 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.514 8.796 2.910 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.778 7.044 4.199 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.525 6.583 3.064 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.489 7.471 5.108 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.845 8.530 3.758 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.282 9.852 4.498 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.150 8.956 5.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.013 11.074 6.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.107 9.804 6.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.979 10.673 4.822 1.00 0.00 H new TER 371 LYS A 25 HETATM 372 ZN ZN A 26 -1.105 0.812 -2.238 1.00 1.00 ZN