USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=11 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 Set 1.1: A 5 CYS SG : rot 88:sc= -0.278 USER MOD Set 1.2: A 10 CYS SG : rot -48:sc= -0.296 USER MOD Set 1.3: A 19 HIS : no HE2:sc= -8.7! K(o=-17!,f=-13) USER MOD Set 1.4: A 22 HIS : no HE2:sc= -7.73! C(o=-17!,f=-19!) USER MOD Set 1.5: A 23 CYS SG : rot 111:sc= -0.459 USER MOD Set 2.1: A 1 ALA N :NH3+ -128:sc= -0.455 (180deg=-2.15) USER MOD Set 2.2: A 25 LYS NZ :NH3+ 157:sc= -0.233 (180deg=-0.996) 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= -1.77! C(o=-1.8!,f=-5.5!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.418 4.742 3.946 1.00 0.00 N ATOM 2 CA ALA A 1 -2.212 3.429 4.612 1.00 0.00 C ATOM 3 C ALA A 1 -2.564 2.280 3.674 1.00 0.00 C ATOM 4 O ALA A 1 -2.767 2.483 2.476 1.00 0.00 O ATOM 5 CB ALA A 1 -3.043 3.347 5.883 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.556 5.316 4.037 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.629 4.591 2.939 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.213 5.238 4.396 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.158 3.342 4.874 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.883 2.380 6.361 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.744 4.143 6.565 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.099 3.459 5.635 1.00 0.00 H new ATOM 13 N VAL A 2 -2.638 1.072 4.225 1.00 0.00 N ATOM 14 CA VAL A 2 -2.967 -0.108 3.436 1.00 0.00 C ATOM 15 C VAL A 2 -4.473 -0.210 3.214 1.00 0.00 C ATOM 16 O VAL A 2 -4.927 -0.587 2.134 1.00 0.00 O ATOM 17 CB VAL A 2 -2.462 -1.398 4.113 1.00 0.00 C ATOM 18 CG1 VAL A 2 -3.115 -1.582 5.475 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.717 -2.605 3.223 1.00 0.00 C ATOM 0 H VAL A 2 -2.474 0.886 5.214 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.467 -0.000 2.473 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.386 -1.307 4.263 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.745 -2.498 5.935 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.873 -0.732 6.113 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.196 -1.648 5.354 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.354 -3.505 3.718 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.787 -2.700 3.036 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.194 -2.476 2.276 1.00 0.00 H new ATOM 29 N TYR A 3 -5.241 0.134 4.242 1.00 0.00 N ATOM 30 CA TYR A 3 -6.696 0.086 4.157 1.00 0.00 C ATOM 31 C TYR A 3 -7.221 1.222 3.286 1.00 0.00 C ATOM 32 O TYR A 3 -8.245 1.085 2.617 1.00 0.00 O ATOM 33 CB TYR A 3 -7.313 0.169 5.555 1.00 0.00 C ATOM 34 CG TYR A 3 -7.437 -1.172 6.242 1.00 0.00 C ATOM 35 CD1 TYR A 3 -6.375 -1.704 6.965 1.00 0.00 C ATOM 36 CD2 TYR A 3 -8.613 -1.907 6.168 1.00 0.00 C ATOM 37 CE1 TYR A 3 -6.484 -2.929 7.594 1.00 0.00 C ATOM 38 CE2 TYR A 3 -8.730 -3.133 6.795 1.00 0.00 C ATOM 39 CZ TYR A 3 -7.662 -3.639 7.507 1.00 0.00 C ATOM 40 OH TYR A 3 -7.775 -4.860 8.131 1.00 0.00 O ATOM 0 H TYR A 3 -4.881 0.449 5.143 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.981 -0.862 3.701 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -6.705 0.830 6.173 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.301 0.623 5.481 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.450 -1.151 7.036 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.450 -1.514 5.611 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.650 -3.329 8.151 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.652 -3.692 6.728 1.00 0.00 H new ATOM 0 HH TYR A 3 -8.670 -5.227 7.972 1.00 0.00 H new ATOM 50 N TYR A 4 -6.507 2.345 3.298 1.00 0.00 N ATOM 51 CA TYR A 4 -6.895 3.506 2.506 1.00 0.00 C ATOM 52 C TYR A 4 -6.457 3.345 1.054 1.00 0.00 C ATOM 53 O TYR A 4 -7.053 3.926 0.147 1.00 0.00 O ATOM 54 CB TYR A 4 -6.284 4.779 3.096 1.00 0.00 C ATOM 55 CG TYR A 4 -7.134 5.419 4.170 1.00 0.00 C ATOM 56 CD1 TYR A 4 -8.317 6.073 3.848 1.00 0.00 C ATOM 57 CD2 TYR A 4 -6.755 5.369 5.506 1.00 0.00 C ATOM 58 CE1 TYR A 4 -9.097 6.660 4.827 1.00 0.00 C ATOM 59 CE2 TYR A 4 -7.529 5.953 6.489 1.00 0.00 C ATOM 60 CZ TYR A 4 -8.698 6.597 6.146 1.00 0.00 C ATOM 61 OH TYR A 4 -9.471 7.180 7.123 1.00 0.00 O ATOM 0 H TYR A 4 -5.657 2.474 3.848 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.982 3.586 2.533 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.305 4.542 3.513 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.123 5.500 2.294 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.632 6.124 2.816 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -5.840 4.865 5.780 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.014 7.165 4.561 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -7.219 5.905 7.523 1.00 0.00 H new ATOM 0 HH TYR A 4 -9.050 7.045 7.997 1.00 0.00 H new ATOM 71 N CYS A 5 -5.410 2.550 0.839 1.00 0.00 N ATOM 72 CA CYS A 5 -4.890 2.309 -0.503 1.00 0.00 C ATOM 73 C CYS A 5 -6.005 1.862 -1.448 1.00 0.00 C ATOM 74 O CYS A 5 -6.663 0.849 -1.213 1.00 0.00 O ATOM 75 CB CYS A 5 -3.782 1.252 -0.457 1.00 0.00 C ATOM 76 SG CYS A 5 -3.174 0.728 -2.095 1.00 0.00 S ATOM 0 H CYS A 5 -4.906 2.062 1.579 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.475 3.243 -0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.945 1.645 0.119 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.153 0.377 0.077 1.00 0.00 H new ATOM 0 HG CYS A 5 -2.214 1.518 -2.475 1.00 0.00 H new ATOM 81 N ILE A 6 -6.210 2.628 -2.514 1.00 0.00 N ATOM 82 CA ILE A 6 -7.245 2.318 -3.493 1.00 0.00 C ATOM 83 C ILE A 6 -6.749 1.311 -4.528 1.00 0.00 C ATOM 84 O ILE A 6 -7.539 0.577 -5.122 1.00 0.00 O ATOM 85 CB ILE A 6 -7.731 3.586 -4.220 1.00 0.00 C ATOM 86 CG1 ILE A 6 -6.577 4.242 -4.983 1.00 0.00 C ATOM 87 CG2 ILE A 6 -8.339 4.565 -3.226 1.00 0.00 C ATOM 88 CD1 ILE A 6 -6.568 3.914 -6.461 1.00 0.00 C ATOM 0 H ILE A 6 -5.672 3.469 -2.722 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.077 1.883 -2.940 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.499 3.301 -4.939 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.638 5.323 -4.859 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.632 3.923 -4.542 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.678 5.456 -3.754 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.186 4.096 -2.725 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.589 4.845 -2.486 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.724 4.412 -6.939 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.476 2.836 -6.594 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.497 4.258 -6.916 1.00 0.00 H new ATOM 100 N LEU A 7 -5.436 1.283 -4.743 1.00 0.00 N ATOM 101 CA LEU A 7 -4.837 0.368 -5.709 1.00 0.00 C ATOM 102 C LEU A 7 -5.268 -1.076 -5.437 1.00 0.00 C ATOM 103 O LEU A 7 -5.105 -1.578 -4.326 1.00 0.00 O ATOM 104 CB LEU A 7 -3.311 0.475 -5.664 1.00 0.00 C ATOM 105 CG LEU A 7 -2.678 1.219 -6.842 1.00 0.00 C ATOM 106 CD1 LEU A 7 -1.493 2.050 -6.376 1.00 0.00 C ATOM 107 CD2 LEU A 7 -2.252 0.237 -7.923 1.00 0.00 C ATOM 0 H LEU A 7 -4.767 1.884 -4.261 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.186 0.649 -6.703 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.025 0.978 -4.740 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.893 -0.531 -5.622 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.423 1.894 -7.264 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.057 2.571 -7.228 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.827 2.778 -5.637 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.744 1.397 -5.928 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.804 0.782 -8.754 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.524 -0.462 -7.513 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.123 -0.313 -8.278 1.00 0.00 H new ATOM 119 N PRO A 8 -5.828 -1.764 -6.451 1.00 0.00 N ATOM 120 CA PRO A 8 -6.278 -3.151 -6.304 1.00 0.00 C ATOM 121 C PRO A 8 -5.114 -4.128 -6.177 1.00 0.00 C ATOM 122 O PRO A 8 -5.113 -4.996 -5.304 1.00 0.00 O ATOM 123 CB PRO A 8 -7.058 -3.412 -7.596 1.00 0.00 C ATOM 124 CG PRO A 8 -6.471 -2.470 -8.588 1.00 0.00 C ATOM 125 CD PRO A 8 -6.064 -1.246 -7.813 1.00 0.00 C ATOM 0 HA PRO A 8 -6.868 -3.293 -5.399 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.951 -4.447 -7.921 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.124 -3.229 -7.459 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.612 -2.917 -9.089 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.196 -2.218 -9.362 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.167 -0.787 -8.229 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.845 -0.486 -7.824 1.00 0.00 H new ATOM 133 N LYS A 9 -4.126 -3.981 -7.052 1.00 0.00 N ATOM 134 CA LYS A 9 -2.955 -4.851 -7.035 1.00 0.00 C ATOM 135 C LYS A 9 -1.889 -4.305 -6.090 1.00 0.00 C ATOM 136 O LYS A 9 -0.745 -4.084 -6.486 1.00 0.00 O ATOM 137 CB LYS A 9 -2.382 -4.996 -8.447 1.00 0.00 C ATOM 138 CG LYS A 9 -3.087 -6.050 -9.285 1.00 0.00 C ATOM 139 CD LYS A 9 -2.101 -6.846 -10.126 1.00 0.00 C ATOM 140 CE LYS A 9 -2.549 -8.290 -10.292 1.00 0.00 C ATOM 141 NZ LYS A 9 -1.855 -8.959 -11.427 1.00 0.00 N ATOM 0 H LYS A 9 -4.112 -3.268 -7.782 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.264 -5.833 -6.676 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.447 -4.035 -8.957 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.324 -5.248 -8.376 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.638 -6.726 -8.632 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.817 -5.570 -9.936 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.999 -6.381 -11.106 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.117 -6.821 -9.657 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.352 -8.839 -9.371 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.626 -8.319 -10.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.188 -9.941 -11.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.063 -8.450 -12.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.829 -8.954 -11.258 1.00 0.00 H new ATOM 155 N CYS A 10 -2.276 -4.086 -4.838 1.00 0.00 N ATOM 156 CA CYS A 10 -1.356 -3.564 -3.833 1.00 0.00 C ATOM 157 C CYS A 10 -1.374 -4.429 -2.577 1.00 0.00 C ATOM 158 O CYS A 10 -1.153 -3.939 -1.470 1.00 0.00 O ATOM 159 CB CYS A 10 -1.726 -2.121 -3.480 1.00 0.00 C ATOM 160 SG CYS A 10 -0.340 -0.945 -3.607 1.00 0.00 S ATOM 0 H CYS A 10 -3.220 -4.262 -4.495 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.349 -3.584 -4.249 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.529 -1.792 -4.139 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.118 -2.096 -2.463 1.00 0.00 H new ATOM 0 HG CYS A 10 0.700 -1.433 -2.999 1.00 0.00 H new ATOM 165 N ALA A 11 -1.639 -5.720 -2.756 1.00 0.00 N ATOM 166 CA ALA A 11 -1.685 -6.652 -1.636 1.00 0.00 C ATOM 167 C ALA A 11 -0.557 -7.676 -1.725 1.00 0.00 C ATOM 168 O ALA A 11 -0.799 -8.871 -1.894 1.00 0.00 O ATOM 169 CB ALA A 11 -3.035 -7.352 -1.590 1.00 0.00 C ATOM 0 H ALA A 11 -1.825 -6.143 -3.665 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.550 -6.084 -0.716 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.057 -8.045 -0.749 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.825 -6.611 -1.470 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.192 -7.902 -2.518 1.00 0.00 H new ATOM 175 N ALA A 12 0.678 -7.198 -1.609 1.00 0.00 N ATOM 176 CA ALA A 12 1.844 -8.071 -1.675 1.00 0.00 C ATOM 177 C ALA A 12 1.907 -8.990 -0.461 1.00 0.00 C ATOM 178 O ALA A 12 2.255 -10.166 -0.577 1.00 0.00 O ATOM 179 CB ALA A 12 3.117 -7.243 -1.780 1.00 0.00 C ATOM 0 H ALA A 12 0.897 -6.212 -1.469 1.00 0.00 H new ATOM 0 HA ALA A 12 1.754 -8.693 -2.566 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.980 -7.907 -1.828 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.079 -6.630 -2.681 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.204 -6.598 -0.906 1.00 0.00 H new ATOM 185 N ALA A 13 1.567 -8.447 0.704 1.00 0.00 N ATOM 186 CA ALA A 13 1.584 -9.218 1.941 1.00 0.00 C ATOM 187 C ALA A 13 0.737 -8.547 3.018 1.00 0.00 C ATOM 188 O ALA A 13 1.013 -8.681 4.210 1.00 0.00 O ATOM 189 CB ALA A 13 3.013 -9.403 2.429 1.00 0.00 C ATOM 0 H ALA A 13 1.276 -7.476 0.817 1.00 0.00 H new ATOM 0 HA ALA A 13 1.153 -10.198 1.735 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.010 -9.980 3.353 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.590 -9.933 1.672 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.464 -8.428 2.612 1.00 0.00 H new ATOM 195 N ALA A 14 -0.293 -7.824 2.589 1.00 0.00 N ATOM 196 CA ALA A 14 -1.180 -7.133 3.518 1.00 0.00 C ATOM 197 C ALA A 14 -0.405 -6.168 4.408 1.00 0.00 C ATOM 198 O ALA A 14 -0.809 -5.887 5.537 1.00 0.00 O ATOM 199 CB ALA A 14 -1.942 -8.139 4.367 1.00 0.00 C ATOM 0 H ALA A 14 -0.534 -7.702 1.605 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.893 -6.552 2.933 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.600 -7.609 5.056 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.537 -8.784 3.720 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.236 -8.745 4.934 1.00 0.00 H new ATOM 205 N ASN A 15 0.713 -5.662 3.895 1.00 0.00 N ATOM 206 CA ASN A 15 1.545 -4.731 4.645 1.00 0.00 C ATOM 207 C ASN A 15 1.506 -3.342 4.025 1.00 0.00 C ATOM 208 O ASN A 15 1.314 -3.189 2.819 1.00 0.00 O ATOM 209 CB ASN A 15 2.989 -5.234 4.709 1.00 0.00 C ATOM 210 CG ASN A 15 3.433 -5.910 3.425 1.00 0.00 C ATOM 211 OD1 ASN A 15 2.817 -5.736 2.373 1.00 0.00 O ATOM 212 ND2 ASN A 15 4.508 -6.686 3.505 1.00 0.00 N ATOM 0 H ASN A 15 1.062 -5.882 2.962 1.00 0.00 H new ATOM 0 HA ASN A 15 1.146 -4.668 5.658 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.652 -4.395 4.921 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.088 -5.936 5.537 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.854 -7.166 2.674 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.988 -6.802 4.398 1.00 0.00 H new ATOM 219 N VAL A 16 1.679 -2.336 4.868 1.00 0.00 N ATOM 220 CA VAL A 16 1.657 -0.951 4.429 1.00 0.00 C ATOM 221 C VAL A 16 3.070 -0.397 4.274 1.00 0.00 C ATOM 222 O VAL A 16 3.382 0.278 3.294 1.00 0.00 O ATOM 223 CB VAL A 16 0.849 -0.088 5.423 1.00 0.00 C ATOM 224 CG1 VAL A 16 1.722 0.442 6.556 1.00 0.00 C ATOM 225 CG2 VAL A 16 0.152 1.053 4.699 1.00 0.00 C ATOM 0 H VAL A 16 1.837 -2.456 5.868 1.00 0.00 H new ATOM 0 HA VAL A 16 1.173 -0.915 3.453 1.00 0.00 H new ATOM 0 HB VAL A 16 0.091 -0.730 5.872 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.115 1.044 7.232 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.154 -0.395 7.104 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.522 1.057 6.142 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.412 1.649 5.417 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.896 1.682 4.210 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.529 0.647 3.951 1.00 0.00 H new ATOM 235 N ALA A 17 3.919 -0.693 5.252 1.00 0.00 N ATOM 236 CA ALA A 17 5.303 -0.232 5.234 1.00 0.00 C ATOM 237 C ALA A 17 5.970 -0.544 3.898 1.00 0.00 C ATOM 238 O ALA A 17 6.892 0.154 3.475 1.00 0.00 O ATOM 239 CB ALA A 17 6.084 -0.865 6.376 1.00 0.00 C ATOM 0 H ALA A 17 3.673 -1.251 6.069 1.00 0.00 H new ATOM 0 HA ALA A 17 5.301 0.850 5.364 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.115 -0.513 6.351 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.628 -0.587 7.326 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.069 -1.950 6.270 1.00 0.00 H new ATOM 245 N ALA A 18 5.497 -1.596 3.239 1.00 0.00 N ATOM 246 CA ALA A 18 6.042 -2.001 1.951 1.00 0.00 C ATOM 247 C ALA A 18 5.232 -1.412 0.800 1.00 0.00 C ATOM 248 O ALA A 18 5.738 -1.257 -0.310 1.00 0.00 O ATOM 249 CB ALA A 18 6.082 -3.518 1.848 1.00 0.00 C ATOM 0 H ALA A 18 4.736 -2.184 3.578 1.00 0.00 H new ATOM 0 HA ALA A 18 7.059 -1.616 1.879 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.492 -3.806 0.880 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.711 -3.920 2.642 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.072 -3.916 1.948 1.00 0.00 H new ATOM 255 N HIS A 19 3.969 -1.087 1.071 1.00 0.00 N ATOM 256 CA HIS A 19 3.096 -0.517 0.051 1.00 0.00 C ATOM 257 C HIS A 19 3.400 0.969 -0.156 1.00 0.00 C ATOM 258 O HIS A 19 3.535 1.432 -1.285 1.00 0.00 O ATOM 259 CB HIS A 19 1.619 -0.731 0.437 1.00 0.00 C ATOM 260 CG HIS A 19 0.817 0.533 0.539 1.00 0.00 C ATOM 261 ND1 HIS A 19 0.002 0.962 -0.484 1.00 0.00 N ATOM 262 CD2 HIS A 19 0.767 1.435 1.549 1.00 0.00 C ATOM 263 CE1 HIS A 19 -0.510 2.106 -0.081 1.00 0.00 C ATOM 264 NE2 HIS A 19 -0.080 2.435 1.146 1.00 0.00 N ATOM 0 H HIS A 19 3.531 -1.208 1.984 1.00 0.00 H new ATOM 0 HA HIS A 19 3.283 -1.028 -0.893 1.00 0.00 H new ATOM 0 HB2 HIS A 19 1.154 -1.384 -0.302 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.578 -1.252 1.394 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -0.170 0.490 -1.372 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.293 1.377 2.490 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.192 2.705 -0.666 1.00 0.00 H new ATOM 272 N THR A 20 3.500 1.715 0.939 1.00 0.00 N ATOM 273 CA THR A 20 3.779 3.149 0.868 1.00 0.00 C ATOM 274 C THR A 20 4.925 3.458 -0.097 1.00 0.00 C ATOM 275 O THR A 20 4.994 4.550 -0.660 1.00 0.00 O ATOM 276 CB THR A 20 4.111 3.693 2.259 1.00 0.00 C ATOM 277 OG1 THR A 20 4.484 5.058 2.187 1.00 0.00 O ATOM 278 CG2 THR A 20 5.235 2.945 2.942 1.00 0.00 C ATOM 0 H THR A 20 3.392 1.353 1.887 1.00 0.00 H new ATOM 0 HA THR A 20 2.882 3.638 0.490 1.00 0.00 H new ATOM 0 HB THR A 20 3.201 3.562 2.845 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.691 5.388 3.086 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.419 3.382 3.924 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.957 1.897 3.057 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.139 3.016 2.338 1.00 0.00 H new ATOM 286 N THR A 21 5.820 2.493 -0.286 1.00 0.00 N ATOM 287 CA THR A 21 6.960 2.667 -1.184 1.00 0.00 C ATOM 288 C THR A 21 6.515 3.189 -2.549 1.00 0.00 C ATOM 289 O THR A 21 7.173 4.042 -3.144 1.00 0.00 O ATOM 290 CB THR A 21 7.706 1.341 -1.349 1.00 0.00 C ATOM 291 OG1 THR A 21 8.969 1.548 -1.957 1.00 0.00 O ATOM 292 CG2 THR A 21 6.957 0.324 -2.184 1.00 0.00 C ATOM 0 H THR A 21 5.779 1.582 0.170 1.00 0.00 H new ATOM 0 HA THR A 21 7.629 3.405 -0.741 1.00 0.00 H new ATOM 0 HB THR A 21 7.811 0.946 -0.338 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.431 0.689 -2.052 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.546 -0.590 -2.258 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.999 0.102 -1.714 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.786 0.727 -3.182 1.00 0.00 H new ATOM 300 N HIS A 22 5.396 2.666 -3.038 1.00 0.00 N ATOM 301 CA HIS A 22 4.861 3.074 -4.336 1.00 0.00 C ATOM 302 C HIS A 22 3.698 4.039 -4.169 1.00 0.00 C ATOM 303 O HIS A 22 3.523 4.965 -4.961 1.00 0.00 O ATOM 304 CB HIS A 22 4.396 1.854 -5.137 1.00 0.00 C ATOM 305 CG HIS A 22 3.750 0.789 -4.301 1.00 0.00 C ATOM 306 ND1 HIS A 22 4.289 -0.470 -4.152 1.00 0.00 N ATOM 307 CD2 HIS A 22 2.613 0.801 -3.555 1.00 0.00 C ATOM 308 CE1 HIS A 22 3.519 -1.185 -3.353 1.00 0.00 C ATOM 309 NE2 HIS A 22 2.498 -0.440 -2.976 1.00 0.00 N ATOM 0 H HIS A 22 4.840 1.959 -2.557 1.00 0.00 H new ATOM 0 HA HIS A 22 5.662 3.577 -4.877 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.690 2.180 -5.901 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.253 1.425 -5.657 1.00 0.00 H new ATOM 0 HD1 HIS A 22 5.149 -0.799 -4.591 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.930 1.629 -3.439 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.696 -2.209 -3.057 1.00 0.00 H new ATOM 318 N CYS A 23 2.899 3.803 -3.143 1.00 0.00 N ATOM 319 CA CYS A 23 1.742 4.626 -2.866 1.00 0.00 C ATOM 320 C CYS A 23 2.115 5.832 -2.008 1.00 0.00 C ATOM 321 O CYS A 23 3.286 6.049 -1.700 1.00 0.00 O ATOM 322 CB CYS A 23 0.697 3.777 -2.158 1.00 0.00 C ATOM 323 SG CYS A 23 -0.437 2.894 -3.281 1.00 0.00 S ATOM 0 H CYS A 23 3.036 3.038 -2.483 1.00 0.00 H new ATOM 0 HA CYS A 23 1.340 5.005 -3.806 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.205 3.048 -1.526 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.111 4.417 -1.498 1.00 0.00 H new ATOM 0 HG CYS A 23 -0.193 1.618 -3.229 1.00 0.00 H new ATOM 328 N PHE A 24 1.110 6.614 -1.627 1.00 0.00 N ATOM 329 CA PHE A 24 1.332 7.798 -0.805 1.00 0.00 C ATOM 330 C PHE A 24 0.029 8.276 -0.175 1.00 0.00 C ATOM 331 O PHE A 24 -0.163 9.472 0.049 1.00 0.00 O ATOM 332 CB PHE A 24 1.947 8.919 -1.645 1.00 0.00 C ATOM 333 CG PHE A 24 1.210 9.183 -2.926 1.00 0.00 C ATOM 334 CD1 PHE A 24 0.076 9.980 -2.937 1.00 0.00 C ATOM 335 CD2 PHE A 24 1.650 8.634 -4.120 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.605 10.224 -4.115 1.00 0.00 C ATOM 337 CE2 PHE A 24 0.973 8.874 -5.301 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.156 9.671 -5.298 1.00 0.00 C ATOM 0 H PHE A 24 0.134 6.449 -1.874 1.00 0.00 H new ATOM 0 HA PHE A 24 2.023 7.530 -0.006 1.00 0.00 H new ATOM 0 HB2 PHE A 24 1.970 9.834 -1.053 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.981 8.663 -1.876 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.280 10.415 -2.015 1.00 0.00 H new ATOM 0 HD2 PHE A 24 2.532 8.011 -4.128 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.487 10.847 -4.110 1.00 0.00 H new ATOM 0 HE2 PHE A 24 1.326 8.439 -6.225 1.00 0.00 H new ATOM 0 HZ PHE A 24 -0.686 9.861 -6.219 1.00 0.00 H new ATOM 348 N LYS A 25 -0.866 7.335 0.109 1.00 0.00 N ATOM 349 CA LYS A 25 -2.153 7.660 0.715 1.00 0.00 C ATOM 350 C LYS A 25 -2.962 8.584 -0.190 1.00 0.00 C ATOM 351 O LYS A 25 -4.007 9.091 0.267 1.00 0.00 O ATOM 352 CB LYS A 25 -1.946 8.317 2.081 1.00 0.00 C ATOM 353 CG LYS A 25 -3.097 8.088 3.046 1.00 0.00 C ATOM 354 CD LYS A 25 -2.877 8.822 4.358 1.00 0.00 C ATOM 355 CE LYS A 25 -2.210 7.930 5.392 1.00 0.00 C ATOM 356 NZ LYS A 25 -0.766 7.721 5.097 1.00 0.00 N ATOM 357 OXT LYS A 25 -2.543 8.792 -1.348 1.00 1.00 O ATOM 0 H LYS A 25 -0.724 6.341 -0.071 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.709 6.732 0.847 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.028 7.932 2.525 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.807 9.389 1.942 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.028 8.426 2.590 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.205 7.021 3.239 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.259 9.703 4.184 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.834 9.175 4.743 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.318 8.377 6.380 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.718 6.966 5.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.267 7.461 5.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.661 6.958 4.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.359 8.598 4.715 1.00 0.00 H new