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= -0.0661 X(o=-0.066,f=0) 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= -10.6! C(o=-11!,f=-11!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.342 3.935 6.185 1.00 0.00 N ATOM 2 CA ALA A 1 -1.833 2.566 6.462 1.00 0.00 C ATOM 3 C ALA A 1 -2.689 1.514 5.765 1.00 0.00 C ATOM 4 O ALA A 1 -3.589 0.932 6.370 1.00 0.00 O ATOM 5 CB ALA A 1 -1.800 2.311 7.962 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.743 4.633 6.670 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.320 4.113 5.161 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.319 4.018 6.530 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.819 2.493 6.069 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.425 1.305 8.152 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.144 3.039 8.440 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.806 2.406 8.369 1.00 0.00 H new ATOM 13 N VAL A 2 -2.399 1.277 4.487 1.00 0.00 N ATOM 14 CA VAL A 2 -3.134 0.294 3.692 1.00 0.00 C ATOM 15 C VAL A 2 -4.642 0.400 3.921 1.00 0.00 C ATOM 16 O VAL A 2 -5.366 -0.592 3.829 1.00 0.00 O ATOM 17 CB VAL A 2 -2.668 -1.144 3.995 1.00 0.00 C ATOM 18 CG1 VAL A 2 -3.016 -1.542 5.421 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.272 -2.122 2.998 1.00 0.00 C ATOM 0 H VAL A 2 -1.656 1.755 3.977 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.921 0.519 2.647 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.583 -1.177 3.895 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.676 -2.561 5.608 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.526 -0.862 6.118 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.096 -1.489 5.560 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.932 -3.132 3.227 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.359 -2.082 3.062 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.958 -1.854 1.989 1.00 0.00 H new ATOM 29 N TYR A 3 -5.105 1.610 4.217 1.00 0.00 N ATOM 30 CA TYR A 3 -6.524 1.849 4.456 1.00 0.00 C ATOM 31 C TYR A 3 -7.143 2.612 3.290 1.00 0.00 C ATOM 32 O TYR A 3 -8.111 2.157 2.679 1.00 0.00 O ATOM 33 CB TYR A 3 -6.720 2.629 5.757 1.00 0.00 C ATOM 34 CG TYR A 3 -7.087 1.758 6.937 1.00 0.00 C ATOM 35 CD1 TYR A 3 -6.467 0.530 7.140 1.00 0.00 C ATOM 36 CD2 TYR A 3 -8.054 2.162 7.849 1.00 0.00 C ATOM 37 CE1 TYR A 3 -6.800 -0.268 8.217 1.00 0.00 C ATOM 38 CE2 TYR A 3 -8.392 1.368 8.929 1.00 0.00 C ATOM 39 CZ TYR A 3 -7.763 0.155 9.108 1.00 0.00 C ATOM 40 OH TYR A 3 -8.097 -0.638 10.182 1.00 0.00 O ATOM 0 H TYR A 3 -4.518 2.441 4.297 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.024 0.884 4.545 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.803 3.171 5.988 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.502 3.374 5.609 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.712 0.195 6.444 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.550 3.112 7.712 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.308 -1.219 8.360 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.146 1.697 9.629 1.00 0.00 H new ATOM 0 HH TYR A 3 -8.791 -0.194 10.713 1.00 0.00 H new ATOM 50 N TYR A 4 -6.571 3.772 2.980 1.00 0.00 N ATOM 51 CA TYR A 4 -7.059 4.596 1.882 1.00 0.00 C ATOM 52 C TYR A 4 -6.638 4.014 0.535 1.00 0.00 C ATOM 53 O TYR A 4 -7.232 4.323 -0.499 1.00 0.00 O ATOM 54 CB TYR A 4 -6.536 6.027 2.018 1.00 0.00 C ATOM 55 CG TYR A 4 -7.256 6.838 3.073 1.00 0.00 C ATOM 56 CD1 TYR A 4 -8.566 7.255 2.880 1.00 0.00 C ATOM 57 CD2 TYR A 4 -6.624 7.186 4.260 1.00 0.00 C ATOM 58 CE1 TYR A 4 -9.228 7.997 3.841 1.00 0.00 C ATOM 59 CE2 TYR A 4 -7.279 7.926 5.226 1.00 0.00 C ATOM 60 CZ TYR A 4 -8.580 8.329 5.012 1.00 0.00 C ATOM 61 OH TYR A 4 -9.235 9.067 5.970 1.00 0.00 O ATOM 0 H TYR A 4 -5.769 4.162 3.475 1.00 0.00 H new ATOM 0 HA TYR A 4 -8.148 4.609 1.928 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.473 5.995 2.259 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.630 6.532 1.057 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -9.076 6.996 1.964 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -5.604 6.873 4.431 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.247 8.315 3.675 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -6.774 8.187 6.144 1.00 0.00 H new ATOM 0 HH TYR A 4 -8.639 9.214 6.734 1.00 0.00 H new ATOM 71 N CYS A 5 -5.610 3.167 0.554 1.00 0.00 N ATOM 72 CA CYS A 5 -5.109 2.539 -0.665 1.00 0.00 C ATOM 73 C CYS A 5 -6.241 1.872 -1.443 1.00 0.00 C ATOM 74 O CYS A 5 -6.787 0.854 -1.016 1.00 0.00 O ATOM 75 CB CYS A 5 -4.030 1.507 -0.318 1.00 0.00 C ATOM 76 SG CYS A 5 -3.442 0.525 -1.738 1.00 0.00 S ATOM 0 H CYS A 5 -5.108 2.900 1.401 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.675 3.315 -1.295 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.180 2.024 0.128 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.423 0.829 0.439 1.00 0.00 H new ATOM 81 N ILE A 6 -6.586 2.453 -2.588 1.00 0.00 N ATOM 82 CA ILE A 6 -7.650 1.916 -3.428 1.00 0.00 C ATOM 83 C ILE A 6 -7.080 1.063 -4.555 1.00 0.00 C ATOM 84 O ILE A 6 -7.660 0.978 -5.638 1.00 0.00 O ATOM 85 CB ILE A 6 -8.510 3.041 -4.036 1.00 0.00 C ATOM 86 CG1 ILE A 6 -7.618 4.093 -4.699 1.00 0.00 C ATOM 87 CG2 ILE A 6 -9.384 3.677 -2.965 1.00 0.00 C ATOM 88 CD1 ILE A 6 -8.368 5.019 -5.631 1.00 0.00 C ATOM 0 H ILE A 6 -6.144 3.296 -2.955 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.277 1.297 -2.787 1.00 0.00 H new ATOM 0 HB ILE A 6 -9.159 2.611 -4.798 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.132 4.686 -3.924 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.829 3.589 -5.257 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.986 4.470 -3.410 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.041 2.921 -2.535 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.753 4.097 -2.182 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.674 5.738 -6.065 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.832 4.437 -6.427 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.139 5.550 -5.073 1.00 0.00 H new ATOM 100 N LEU A 7 -5.941 0.432 -4.293 1.00 0.00 N ATOM 101 CA LEU A 7 -5.287 -0.416 -5.283 1.00 0.00 C ATOM 102 C LEU A 7 -5.124 -1.840 -4.753 1.00 0.00 C ATOM 103 O LEU A 7 -4.139 -2.149 -4.081 1.00 0.00 O ATOM 104 CB LEU A 7 -3.919 0.162 -5.652 1.00 0.00 C ATOM 105 CG LEU A 7 -3.319 -0.372 -6.955 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.098 0.443 -7.351 1.00 0.00 C ATOM 107 CD2 LEU A 7 -2.955 -1.842 -6.812 1.00 0.00 C ATOM 0 H LEU A 7 -5.450 0.492 -3.401 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.914 -0.447 -6.174 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -4.008 1.246 -5.728 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.223 -0.044 -4.839 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.067 -0.278 -7.742 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.684 0.050 -8.279 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.386 1.484 -7.494 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.347 0.380 -6.563 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.530 -2.204 -7.748 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.224 -1.960 -6.012 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.850 -2.417 -6.573 1.00 0.00 H new ATOM 119 N PRO A 8 -6.089 -2.728 -5.046 1.00 0.00 N ATOM 120 CA PRO A 8 -6.043 -4.121 -4.593 1.00 0.00 C ATOM 121 C PRO A 8 -5.080 -4.972 -5.416 1.00 0.00 C ATOM 122 O PRO A 8 -5.454 -6.025 -5.935 1.00 0.00 O ATOM 123 CB PRO A 8 -7.481 -4.595 -4.794 1.00 0.00 C ATOM 124 CG PRO A 8 -7.984 -3.785 -5.939 1.00 0.00 C ATOM 125 CD PRO A 8 -7.303 -2.445 -5.839 1.00 0.00 C ATOM 0 HA PRO A 8 -5.685 -4.207 -3.567 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.520 -5.662 -5.015 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.081 -4.433 -3.899 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.754 -4.268 -6.888 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.067 -3.675 -5.892 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.055 -2.047 -6.823 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.939 -1.708 -5.349 1.00 0.00 H new ATOM 133 N LYS A 9 -3.837 -4.511 -5.531 1.00 0.00 N ATOM 134 CA LYS A 9 -2.816 -5.229 -6.290 1.00 0.00 C ATOM 135 C LYS A 9 -1.506 -4.446 -6.310 1.00 0.00 C ATOM 136 O LYS A 9 -0.804 -4.421 -7.322 1.00 0.00 O ATOM 137 CB LYS A 9 -3.294 -5.484 -7.723 1.00 0.00 C ATOM 138 CG LYS A 9 -2.971 -6.880 -8.232 1.00 0.00 C ATOM 139 CD LYS A 9 -3.358 -7.043 -9.692 1.00 0.00 C ATOM 140 CE LYS A 9 -3.928 -8.425 -9.968 1.00 0.00 C ATOM 141 NZ LYS A 9 -2.856 -9.425 -10.228 1.00 0.00 N ATOM 0 H LYS A 9 -3.512 -3.642 -5.107 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.642 -6.187 -5.800 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.372 -5.329 -7.771 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.837 -4.750 -8.386 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.905 -7.074 -8.113 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.499 -7.619 -7.630 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.094 -6.285 -9.961 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.484 -6.877 -10.322 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.527 -8.748 -9.116 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.596 -8.377 -10.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.285 -10.354 -10.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.300 -9.131 -11.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.233 -9.490 -9.398 1.00 0.00 H new ATOM 155 N CYS A 10 -1.181 -3.810 -5.190 1.00 0.00 N ATOM 156 CA CYS A 10 0.045 -3.028 -5.085 1.00 0.00 C ATOM 157 C CYS A 10 1.075 -3.750 -4.220 1.00 0.00 C ATOM 158 O CYS A 10 2.264 -3.769 -4.540 1.00 0.00 O ATOM 159 CB CYS A 10 -0.253 -1.642 -4.503 1.00 0.00 C ATOM 160 SG CYS A 10 -0.734 -1.653 -2.744 1.00 0.00 S ATOM 0 H CYS A 10 -1.749 -3.821 -4.343 1.00 0.00 H new ATOM 0 HA CYS A 10 0.458 -2.908 -6.087 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.630 -1.014 -4.622 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.053 -1.182 -5.083 1.00 0.00 H new ATOM 165 N ALA A 11 0.611 -4.342 -3.125 1.00 0.00 N ATOM 166 CA ALA A 11 1.490 -5.066 -2.215 1.00 0.00 C ATOM 167 C ALA A 11 1.486 -6.560 -2.519 1.00 0.00 C ATOM 168 O ALA A 11 0.979 -6.991 -3.554 1.00 0.00 O ATOM 169 CB ALA A 11 1.075 -4.816 -0.773 1.00 0.00 C ATOM 0 H ALA A 11 -0.370 -4.335 -2.846 1.00 0.00 H new ATOM 0 HA ALA A 11 2.506 -4.697 -2.359 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.739 -5.362 -0.103 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.138 -3.750 -0.556 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.050 -5.157 -0.625 1.00 0.00 H new ATOM 175 N ALA A 12 2.053 -7.346 -1.609 1.00 0.00 N ATOM 176 CA ALA A 12 2.114 -8.792 -1.780 1.00 0.00 C ATOM 177 C ALA A 12 1.105 -9.496 -0.878 1.00 0.00 C ATOM 178 O ALA A 12 0.474 -10.473 -1.281 1.00 0.00 O ATOM 179 CB ALA A 12 3.521 -9.297 -1.496 1.00 0.00 C ATOM 0 H ALA A 12 2.477 -7.005 -0.746 1.00 0.00 H new ATOM 0 HA ALA A 12 1.858 -9.022 -2.814 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.553 -10.379 -1.627 1.00 0.00 H new ATOM 0 HB2 ALA A 12 4.222 -8.827 -2.185 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.797 -9.048 -0.471 1.00 0.00 H new ATOM 185 N ALA A 13 0.958 -8.993 0.344 1.00 0.00 N ATOM 186 CA ALA A 13 0.027 -9.576 1.301 1.00 0.00 C ATOM 187 C ALA A 13 -0.602 -8.499 2.181 1.00 0.00 C ATOM 188 O ALA A 13 -0.642 -8.627 3.405 1.00 0.00 O ATOM 189 CB ALA A 13 0.733 -10.616 2.157 1.00 0.00 C ATOM 0 H ALA A 13 1.472 -8.184 0.693 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.772 -10.064 0.743 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.026 -11.043 2.868 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.128 -11.406 1.518 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.553 -10.145 2.700 1.00 0.00 H new ATOM 195 N ALA A 14 -1.094 -7.438 1.549 1.00 0.00 N ATOM 196 CA ALA A 14 -1.722 -6.341 2.274 1.00 0.00 C ATOM 197 C ALA A 14 -0.743 -5.697 3.251 1.00 0.00 C ATOM 198 O ALA A 14 -1.081 -5.441 4.407 1.00 0.00 O ATOM 199 CB ALA A 14 -2.959 -6.835 3.009 1.00 0.00 C ATOM 0 H ALA A 14 -1.070 -7.315 0.537 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.022 -5.583 1.550 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.418 -6.005 3.546 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.671 -7.241 2.291 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.675 -7.613 3.717 1.00 0.00 H new ATOM 205 N ASN A 15 0.471 -5.436 2.777 1.00 0.00 N ATOM 206 CA ASN A 15 1.498 -4.821 3.609 1.00 0.00 C ATOM 207 C ASN A 15 1.291 -3.318 3.704 1.00 0.00 C ATOM 208 O ASN A 15 0.866 -2.674 2.743 1.00 0.00 O ATOM 209 CB ASN A 15 2.891 -5.126 3.054 1.00 0.00 C ATOM 210 CG ASN A 15 3.491 -6.381 3.655 1.00 0.00 C ATOM 211 OD1 ASN A 15 3.713 -7.372 2.958 1.00 0.00 O ATOM 212 ND2 ASN A 15 3.757 -6.347 4.955 1.00 0.00 N ATOM 0 H ASN A 15 0.767 -5.641 1.823 1.00 0.00 H new ATOM 0 HA ASN A 15 1.418 -5.244 4.611 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.831 -5.238 1.971 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.551 -4.281 3.251 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.161 -7.163 5.414 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.557 -5.505 5.495 1.00 0.00 H new ATOM 219 N VAL A 16 1.582 -2.770 4.874 1.00 0.00 N ATOM 220 CA VAL A 16 1.421 -1.346 5.117 1.00 0.00 C ATOM 221 C VAL A 16 2.755 -0.611 5.017 1.00 0.00 C ATOM 222 O VAL A 16 2.843 0.461 4.419 1.00 0.00 O ATOM 223 CB VAL A 16 0.777 -1.110 6.502 1.00 0.00 C ATOM 224 CG1 VAL A 16 1.825 -0.944 7.597 1.00 0.00 C ATOM 225 CG2 VAL A 16 -0.156 0.090 6.458 1.00 0.00 C ATOM 0 H VAL A 16 1.933 -3.295 5.675 1.00 0.00 H new ATOM 0 HA VAL A 16 0.762 -0.945 4.347 1.00 0.00 H new ATOM 0 HB VAL A 16 0.193 -1.997 6.748 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.329 -0.780 8.554 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.437 -1.844 7.655 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.460 -0.088 7.366 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.601 0.241 7.442 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.407 0.979 6.174 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.945 -0.089 5.727 1.00 0.00 H new ATOM 235 N ALA A 17 3.788 -1.197 5.610 1.00 0.00 N ATOM 236 CA ALA A 17 5.119 -0.602 5.592 1.00 0.00 C ATOM 237 C ALA A 17 5.770 -0.740 4.219 1.00 0.00 C ATOM 238 O ALA A 17 6.683 0.012 3.878 1.00 0.00 O ATOM 239 CB ALA A 17 5.995 -1.241 6.659 1.00 0.00 C ATOM 0 H ALA A 17 3.730 -2.084 6.110 1.00 0.00 H new ATOM 0 HA ALA A 17 5.015 0.461 5.807 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.986 -0.788 6.635 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.547 -1.083 7.640 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.080 -2.311 6.467 1.00 0.00 H new ATOM 245 N ALA A 18 5.300 -1.705 3.435 1.00 0.00 N ATOM 246 CA ALA A 18 5.845 -1.937 2.102 1.00 0.00 C ATOM 247 C ALA A 18 4.866 -1.509 1.010 1.00 0.00 C ATOM 248 O ALA A 18 5.085 -1.790 -0.169 1.00 0.00 O ATOM 249 CB ALA A 18 6.213 -3.404 1.935 1.00 0.00 C ATOM 0 H ALA A 18 4.545 -2.338 3.699 1.00 0.00 H new ATOM 0 HA ALA A 18 6.743 -1.327 1.998 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.619 -3.566 0.936 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.960 -3.679 2.679 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.324 -4.020 2.069 1.00 0.00 H new ATOM 255 N HIS A 19 3.789 -0.830 1.398 1.00 0.00 N ATOM 256 CA HIS A 19 2.795 -0.373 0.434 1.00 0.00 C ATOM 257 C HIS A 19 3.116 1.044 -0.048 1.00 0.00 C ATOM 258 O HIS A 19 3.252 1.285 -1.244 1.00 0.00 O ATOM 259 CB HIS A 19 1.384 -0.440 1.047 1.00 0.00 C ATOM 260 CG HIS A 19 0.572 0.808 0.857 1.00 0.00 C ATOM 261 ND1 HIS A 19 -0.247 0.986 -0.237 1.00 0.00 N ATOM 262 CD2 HIS A 19 0.524 1.924 1.626 1.00 0.00 C ATOM 263 CE1 HIS A 19 -0.756 2.193 -0.114 1.00 0.00 C ATOM 264 NE2 HIS A 19 -0.323 2.801 1.000 1.00 0.00 N ATOM 0 H HIS A 19 3.584 -0.586 2.367 1.00 0.00 H new ATOM 0 HA HIS A 19 2.824 -1.035 -0.432 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.848 -1.280 0.606 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.473 -0.644 2.114 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.052 2.090 2.554 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.438 2.639 -0.823 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.575 3.736 1.320 1.00 0.00 H new ATOM 272 N THR A 20 3.229 1.980 0.888 1.00 0.00 N ATOM 273 CA THR A 20 3.525 3.372 0.551 1.00 0.00 C ATOM 274 C THR A 20 4.667 3.480 -0.461 1.00 0.00 C ATOM 275 O THR A 20 4.745 4.446 -1.219 1.00 0.00 O ATOM 276 CB THR A 20 3.873 4.161 1.814 1.00 0.00 C ATOM 277 OG1 THR A 20 4.147 5.514 1.501 1.00 0.00 O ATOM 278 CG2 THR A 20 5.072 3.608 2.553 1.00 0.00 C ATOM 0 H THR A 20 3.121 1.802 1.887 1.00 0.00 H new ATOM 0 HA THR A 20 2.631 3.795 0.094 1.00 0.00 H new ATOM 0 HB THR A 20 2.998 4.075 2.458 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.366 6.002 2.322 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.265 4.214 3.439 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.872 2.579 2.853 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.945 3.632 1.900 1.00 0.00 H new ATOM 286 N THR A 21 5.549 2.486 -0.465 1.00 0.00 N ATOM 287 CA THR A 21 6.686 2.471 -1.381 1.00 0.00 C ATOM 288 C THR A 21 6.244 2.731 -2.822 1.00 0.00 C ATOM 289 O THR A 21 6.913 3.445 -3.568 1.00 0.00 O ATOM 290 CB THR A 21 7.412 1.126 -1.295 1.00 0.00 C ATOM 291 OG1 THR A 21 8.668 1.191 -1.945 1.00 0.00 O ATOM 292 CG2 THR A 21 6.636 -0.022 -1.906 1.00 0.00 C ATOM 0 H THR A 21 5.499 1.679 0.156 1.00 0.00 H new ATOM 0 HA THR A 21 7.365 3.270 -1.085 1.00 0.00 H new ATOM 0 HB THR A 21 7.527 0.933 -0.228 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.117 0.322 -1.877 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.211 -0.943 -1.809 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.683 -0.133 -1.389 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.454 0.182 -2.961 1.00 0.00 H new ATOM 300 N HIS A 22 5.116 2.141 -3.203 1.00 0.00 N ATOM 301 CA HIS A 22 4.586 2.303 -4.556 1.00 0.00 C ATOM 302 C HIS A 22 3.400 3.254 -4.573 1.00 0.00 C ATOM 303 O HIS A 22 3.181 3.978 -5.544 1.00 0.00 O ATOM 304 CB HIS A 22 4.158 0.950 -5.131 1.00 0.00 C ATOM 305 CG HIS A 22 3.468 0.060 -4.141 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.932 -1.197 -3.822 1.00 0.00 N ATOM 307 CD2 HIS A 22 2.351 0.248 -3.389 1.00 0.00 C ATOM 308 CE1 HIS A 22 3.136 -1.744 -2.922 1.00 0.00 C ATOM 309 NE2 HIS A 22 2.170 -0.890 -2.640 1.00 0.00 N ATOM 0 H HIS A 22 4.550 1.547 -2.597 1.00 0.00 H new ATOM 0 HA HIS A 22 5.382 2.724 -5.171 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.493 1.120 -5.977 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.038 0.435 -5.516 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.723 1.127 -3.382 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.255 -2.726 -2.489 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.413 -1.049 -1.975 1.00 0.00 H new ATOM 318 N CYS A 23 2.629 3.231 -3.500 1.00 0.00 N ATOM 319 CA CYS A 23 1.453 4.064 -3.380 1.00 0.00 C ATOM 320 C CYS A 23 1.799 5.425 -2.782 1.00 0.00 C ATOM 321 O CYS A 23 2.957 5.699 -2.467 1.00 0.00 O ATOM 322 CB CYS A 23 0.435 3.346 -2.506 1.00 0.00 C ATOM 323 SG CYS A 23 -0.672 2.215 -3.415 1.00 0.00 S ATOM 0 H CYS A 23 2.803 2.635 -2.691 1.00 0.00 H new ATOM 0 HA CYS A 23 1.036 4.239 -4.372 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.966 2.779 -1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.171 4.090 -1.988 1.00 0.00 H new ATOM 328 N PHE A 24 0.788 6.273 -2.629 1.00 0.00 N ATOM 329 CA PHE A 24 0.986 7.605 -2.069 1.00 0.00 C ATOM 330 C PHE A 24 -0.127 7.953 -1.087 1.00 0.00 C ATOM 331 O PHE A 24 -0.507 9.117 -0.950 1.00 0.00 O ATOM 332 CB PHE A 24 1.041 8.648 -3.188 1.00 0.00 C ATOM 333 CG PHE A 24 -0.068 8.510 -4.191 1.00 0.00 C ATOM 334 CD1 PHE A 24 -1.336 8.994 -3.915 1.00 0.00 C ATOM 335 CD2 PHE A 24 0.159 7.895 -5.413 1.00 0.00 C ATOM 336 CE1 PHE A 24 -2.358 8.869 -4.838 1.00 0.00 C ATOM 337 CE2 PHE A 24 -0.858 7.766 -6.339 1.00 0.00 C ATOM 338 CZ PHE A 24 -2.118 8.254 -6.051 1.00 0.00 C ATOM 0 H PHE A 24 -0.177 6.062 -2.885 1.00 0.00 H new ATOM 0 HA PHE A 24 1.934 7.609 -1.531 1.00 0.00 H new ATOM 0 HB2 PHE A 24 1.000 9.644 -2.748 1.00 0.00 H new ATOM 0 HB3 PHE A 24 1.998 8.566 -3.703 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.529 9.475 -2.967 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.142 7.512 -5.643 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -3.342 9.252 -4.611 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.668 7.284 -7.287 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.914 8.155 -6.774 1.00 0.00 H new ATOM 348 N LYS A 25 -0.649 6.938 -0.407 1.00 0.00 N ATOM 349 CA LYS A 25 -1.720 7.137 0.563 1.00 0.00 C ATOM 350 C LYS A 25 -2.955 7.735 -0.105 1.00 0.00 C ATOM 351 O LYS A 25 -2.988 8.970 -0.286 1.00 0.00 O ATOM 352 CB LYS A 25 -1.247 8.051 1.695 1.00 0.00 C ATOM 353 CG LYS A 25 -1.821 7.681 3.054 1.00 0.00 C ATOM 354 CD LYS A 25 -1.410 8.681 4.122 1.00 0.00 C ATOM 355 CE LYS A 25 -1.160 8.000 5.457 1.00 0.00 C ATOM 356 NZ LYS A 25 -0.201 8.764 6.301 1.00 0.00 N ATOM 357 OXT LYS A 25 -3.876 6.963 -0.442 1.00 1.00 O ATOM 0 H LYS A 25 -0.348 5.969 -0.510 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.987 6.165 0.977 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.159 8.017 1.748 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.523 9.079 1.461 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.908 7.639 2.992 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.479 6.685 3.336 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.508 9.203 3.804 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.190 9.433 4.237 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.104 7.890 5.990 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.772 6.996 5.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.058 8.265 7.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.709 8.848 5.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.582 9.713 6.487 1.00 0.00 H new TER 371 LYS A 25 HETATM 372 ZN ZN A 26 -1.148 0.481 -1.969 1.00 1.00 ZN