USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 275 hydrogens (6 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 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.417 X(o=-0.42,f=-0.11) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 149:sc= -0.143 (180deg=-0.752) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN :FLIP amide:sc= -7.71! C(o=-14!,f=-7.7!) USER MOD Single : A 31 HIS :FLIP no HD1:sc= -7.31! C(o=-12!,f=-7.3!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -11.186 -8.307 -2.703 1.00 0.00 N HETATM 2 CA PCA A 1 -12.487 -7.719 -2.458 1.00 0.00 C HETATM 3 CB PCA A 1 -12.749 -7.956 -0.961 1.00 0.00 C HETATM 4 CG PCA A 1 -11.808 -9.120 -0.599 1.00 0.00 C HETATM 5 CD PCA A 1 -10.848 -9.194 -1.776 1.00 0.00 C HETATM 6 OE PCA A 1 -9.956 -10.035 -1.871 1.00 0.00 O HETATM 7 C PCA A 1 -12.503 -6.229 -2.816 1.00 0.00 C HETATM 8 O PCA A 1 -11.821 -5.415 -2.199 1.00 0.00 O HETATM 0 H2 PCA A 1 -11.208 -9.316 -2.451 1.00 0.00 H new HETATM 0 HA PCA A 1 -13.265 -8.166 -3.077 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -12.529 -7.066 -0.371 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -13.792 -8.212 -0.774 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -11.280 -8.931 0.336 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -12.357 -10.053 -0.472 1.00 0.00 H new ATOM 15 N GLN A 2 -13.290 -5.888 -3.840 1.00 0.00 N ATOM 16 CA GLN A 2 -13.389 -4.507 -4.300 1.00 0.00 C ATOM 17 C GLN A 2 -12.048 -4.000 -4.808 1.00 0.00 C ATOM 18 O GLN A 2 -11.021 -4.662 -4.664 1.00 0.00 O ATOM 19 CB GLN A 2 -13.891 -3.602 -3.175 1.00 0.00 C ATOM 20 CG GLN A 2 -13.906 -2.128 -3.545 1.00 0.00 C ATOM 21 CD GLN A 2 -13.440 -1.239 -2.408 1.00 0.00 C ATOM 22 OE1 GLN A 2 -14.101 -0.260 -2.060 1.00 0.00 O ATOM 23 NE2 GLN A 2 -12.296 -1.575 -1.824 1.00 0.00 N ATOM 0 H GLN A 2 -13.865 -6.549 -4.362 1.00 0.00 H new ATOM 0 HA GLN A 2 -14.102 -4.483 -5.124 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -14.899 -3.909 -2.895 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -13.260 -3.742 -2.297 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -13.266 -1.968 -4.413 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -14.916 -1.840 -3.836 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -11.781 -2.395 -2.145 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -11.932 -1.013 -1.054 1.00 0.00 H new ATOM 32 N CYS A 3 -12.074 -2.817 -5.403 1.00 0.00 N ATOM 33 CA CYS A 3 -10.869 -2.200 -5.942 1.00 0.00 C ATOM 34 C CYS A 3 -10.020 -1.589 -4.834 1.00 0.00 C ATOM 35 O CYS A 3 -10.089 -1.999 -3.675 1.00 0.00 O ATOM 36 CB CYS A 3 -11.234 -1.105 -6.942 1.00 0.00 C ATOM 37 SG CYS A 3 -11.488 0.524 -6.171 1.00 0.00 S ATOM 0 H CYS A 3 -12.921 -2.262 -5.526 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.296 -2.982 -6.440 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.443 -1.026 -7.688 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -12.143 -1.394 -7.470 1.00 0.00 H new ATOM 42 N VAL A 4 -9.233 -0.586 -5.210 1.00 0.00 N ATOM 43 CA VAL A 4 -8.372 0.122 -4.275 1.00 0.00 C ATOM 44 C VAL A 4 -8.003 1.488 -4.835 1.00 0.00 C ATOM 45 O VAL A 4 -7.551 1.602 -5.974 1.00 0.00 O ATOM 46 CB VAL A 4 -7.083 -0.660 -3.971 1.00 0.00 C ATOM 47 CG1 VAL A 4 -6.317 -0.005 -2.832 1.00 0.00 C ATOM 48 CG2 VAL A 4 -7.404 -2.108 -3.642 1.00 0.00 C ATOM 0 H VAL A 4 -9.176 -0.243 -6.169 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.931 0.233 -3.346 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.452 -0.644 -4.859 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.408 -0.572 -2.631 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -6.054 1.016 -3.110 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.939 0.012 -1.937 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.480 -2.646 -3.430 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.056 -2.147 -2.769 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.907 -2.571 -4.491 1.00 0.00 H new ATOM 58 N LYS A 5 -8.212 2.520 -4.034 1.00 0.00 N ATOM 59 CA LYS A 5 -7.916 3.880 -4.452 1.00 0.00 C ATOM 60 C LYS A 5 -6.419 4.161 -4.396 1.00 0.00 C ATOM 61 O LYS A 5 -5.726 3.709 -3.485 1.00 0.00 O ATOM 62 CB LYS A 5 -8.662 4.871 -3.566 1.00 0.00 C ATOM 63 CG LYS A 5 -9.581 5.806 -4.336 1.00 0.00 C ATOM 64 CD LYS A 5 -9.531 7.219 -3.781 1.00 0.00 C ATOM 65 CE LYS A 5 -9.137 8.225 -4.849 1.00 0.00 C ATOM 66 NZ LYS A 5 -10.212 9.225 -5.092 1.00 0.00 N ATOM 0 H LYS A 5 -8.586 2.441 -3.088 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.246 3.996 -5.485 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.251 4.319 -2.834 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.937 5.465 -3.010 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.293 5.817 -5.387 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -10.604 5.432 -4.290 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -10.506 7.485 -3.372 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.817 7.262 -2.958 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.225 8.739 -4.545 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.913 7.700 -5.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -9.905 9.893 -5.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -11.075 8.737 -5.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -10.409 9.744 -4.212 1.00 0.00 H new ATOM 80 N LYS A 6 -5.927 4.915 -5.373 1.00 0.00 N ATOM 81 CA LYS A 6 -4.513 5.259 -5.429 1.00 0.00 C ATOM 82 C LYS A 6 -4.082 5.960 -4.145 1.00 0.00 C ATOM 83 O LYS A 6 -4.841 6.739 -3.568 1.00 0.00 O ATOM 84 CB LYS A 6 -4.228 6.156 -6.636 1.00 0.00 C ATOM 85 CG LYS A 6 -2.922 6.925 -6.526 1.00 0.00 C ATOM 86 CD LYS A 6 -2.220 7.030 -7.870 1.00 0.00 C ATOM 87 CE LYS A 6 -2.293 8.443 -8.428 1.00 0.00 C ATOM 88 NZ LYS A 6 -1.655 9.433 -7.516 1.00 0.00 N ATOM 0 H LYS A 6 -6.486 5.298 -6.135 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.941 4.337 -5.534 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.204 5.543 -7.537 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.048 6.864 -6.754 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.119 7.925 -6.139 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.266 6.429 -5.810 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.177 6.734 -7.761 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.676 6.335 -8.575 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.801 8.475 -9.400 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.336 8.717 -8.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.252 10.211 -8.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.368 9.811 -6.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.899 8.969 -6.974 1.00 0.00 H new ATOM 102 N ASP A 7 -2.865 5.671 -3.699 1.00 0.00 N ATOM 103 CA ASP A 7 -2.336 6.266 -2.477 1.00 0.00 C ATOM 104 C ASP A 7 -2.592 5.351 -1.286 1.00 0.00 C ATOM 105 O ASP A 7 -1.969 5.489 -0.234 1.00 0.00 O ATOM 106 CB ASP A 7 -2.968 7.636 -2.232 1.00 0.00 C ATOM 107 CG ASP A 7 -1.936 8.701 -1.914 1.00 0.00 C ATOM 108 OD1 ASP A 7 -1.353 8.651 -0.811 1.00 0.00 O ATOM 109 OD2 ASP A 7 -1.713 9.585 -2.767 1.00 0.00 O ATOM 0 H ASP A 7 -2.225 5.028 -4.166 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.260 6.394 -2.596 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.534 7.935 -3.114 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.677 7.564 -1.407 1.00 0.00 H new ATOM 114 N GLU A 8 -3.510 4.407 -1.468 1.00 0.00 N ATOM 115 CA GLU A 8 -3.848 3.455 -0.418 1.00 0.00 C ATOM 116 C GLU A 8 -2.982 2.206 -0.540 1.00 0.00 C ATOM 117 O GLU A 8 -2.622 1.797 -1.643 1.00 0.00 O ATOM 118 CB GLU A 8 -5.329 3.080 -0.495 1.00 0.00 C ATOM 119 CG GLU A 8 -6.260 4.281 -0.485 1.00 0.00 C ATOM 120 CD GLU A 8 -7.723 3.887 -0.568 1.00 0.00 C ATOM 121 OE1 GLU A 8 -8.014 2.674 -0.542 1.00 0.00 O ATOM 122 OE2 GLU A 8 -8.576 4.794 -0.663 1.00 0.00 O ATOM 0 H GLU A 8 -4.033 4.282 -2.334 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.657 3.922 0.548 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.503 2.503 -1.403 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.576 2.432 0.346 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.094 4.857 0.425 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.015 4.933 -1.324 1.00 0.00 H new ATOM 129 N LEU A 9 -2.640 1.612 0.597 1.00 0.00 N ATOM 130 CA LEU A 9 -1.808 0.422 0.614 1.00 0.00 C ATOM 131 C LEU A 9 -2.470 -0.736 -0.125 1.00 0.00 C ATOM 132 O LEU A 9 -3.565 -0.597 -0.670 1.00 0.00 O ATOM 133 CB LEU A 9 -1.511 0.030 2.058 1.00 0.00 C ATOM 134 CG LEU A 9 -0.520 0.943 2.784 1.00 0.00 C ATOM 135 CD1 LEU A 9 0.844 0.278 2.884 1.00 0.00 C ATOM 136 CD2 LEU A 9 -0.408 2.288 2.077 1.00 0.00 C ATOM 0 H LEU A 9 -2.928 1.938 1.519 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.875 0.648 0.097 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.447 0.019 2.616 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.121 -0.988 2.070 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.893 1.118 3.793 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.535 0.942 3.403 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.753 -0.656 3.438 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.222 0.071 1.883 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.301 2.921 2.610 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.061 2.134 1.055 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.384 2.772 2.059 1.00 0.00 H new ATOM 148 N CYS A 10 -1.791 -1.879 -0.142 1.00 0.00 N ATOM 149 CA CYS A 10 -2.293 -3.066 -0.816 1.00 0.00 C ATOM 150 C CYS A 10 -1.222 -4.144 -0.839 1.00 0.00 C ATOM 151 O CYS A 10 -0.198 -4.025 -0.166 1.00 0.00 O ATOM 152 CB CYS A 10 -2.712 -2.733 -2.246 1.00 0.00 C ATOM 153 SG CYS A 10 -3.901 -3.908 -2.965 1.00 0.00 S ATOM 0 H CYS A 10 -0.884 -2.006 0.308 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.162 -3.430 -0.269 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.149 -1.735 -2.262 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.823 -2.701 -2.876 1.00 0.00 H new ATOM 158 N ILE A 11 -1.455 -5.195 -1.613 1.00 0.00 N ATOM 159 CA ILE A 11 -0.498 -6.279 -1.708 1.00 0.00 C ATOM 160 C ILE A 11 -0.552 -6.951 -3.077 1.00 0.00 C ATOM 161 O ILE A 11 -1.618 -7.357 -3.540 1.00 0.00 O ATOM 162 CB ILE A 11 -0.752 -7.327 -0.616 1.00 0.00 C ATOM 163 CG1 ILE A 11 -1.315 -6.660 0.640 1.00 0.00 C ATOM 164 CG2 ILE A 11 0.531 -8.076 -0.296 1.00 0.00 C ATOM 165 CD1 ILE A 11 -1.607 -7.631 1.763 1.00 0.00 C ATOM 0 H ILE A 11 -2.294 -5.316 -2.180 1.00 0.00 H new ATOM 0 HA ILE A 11 0.493 -5.847 -1.570 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.487 -8.044 -0.983 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.605 -5.912 0.993 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.232 -6.131 0.380 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.336 -8.816 0.480 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.893 -8.578 -1.193 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.285 -7.372 0.055 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.003 -7.087 2.620 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.340 -8.365 1.428 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.688 -8.142 2.051 1.00 0.00 H new ATOM 177 N PRO A 12 0.608 -7.075 -3.740 1.00 0.00 N ATOM 178 CA PRO A 12 0.704 -7.700 -5.063 1.00 0.00 C ATOM 179 C PRO A 12 0.576 -9.218 -4.997 1.00 0.00 C ATOM 180 O PRO A 12 1.196 -9.938 -5.779 1.00 0.00 O ATOM 181 CB PRO A 12 2.101 -7.301 -5.536 1.00 0.00 C ATOM 182 CG PRO A 12 2.886 -7.123 -4.283 1.00 0.00 C ATOM 183 CD PRO A 12 1.918 -6.612 -3.249 1.00 0.00 C ATOM 0 HA PRO A 12 -0.097 -7.377 -5.729 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.539 -8.070 -6.172 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.074 -6.381 -6.121 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.332 -8.066 -3.966 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.704 -6.418 -4.433 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.140 -7.013 -2.260 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.954 -5.526 -3.168 1.00 0.00 H new ATOM 191 N TYR A 13 -0.233 -9.697 -4.057 1.00 0.00 N ATOM 192 CA TYR A 13 -0.447 -11.129 -3.884 1.00 0.00 C ATOM 193 C TYR A 13 -1.683 -11.388 -3.031 1.00 0.00 C ATOM 194 O TYR A 13 -1.737 -12.360 -2.277 1.00 0.00 O ATOM 195 CB TYR A 13 0.777 -11.780 -3.237 1.00 0.00 C ATOM 196 CG TYR A 13 2.092 -11.320 -3.822 1.00 0.00 C ATOM 197 CD1 TYR A 13 2.592 -11.889 -4.987 1.00 0.00 C ATOM 198 CD2 TYR A 13 2.835 -10.319 -3.209 1.00 0.00 C ATOM 199 CE1 TYR A 13 3.796 -11.473 -5.525 1.00 0.00 C ATOM 200 CE2 TYR A 13 4.040 -9.897 -3.740 1.00 0.00 C ATOM 201 CZ TYR A 13 4.515 -10.477 -4.897 1.00 0.00 C ATOM 202 OH TYR A 13 5.713 -10.059 -5.429 1.00 0.00 O ATOM 0 H TYR A 13 -0.752 -9.112 -3.402 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.602 -11.570 -4.869 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.770 -11.564 -2.169 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.701 -12.862 -3.344 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.031 -12.669 -5.480 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.465 -9.863 -2.303 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.171 -11.925 -6.431 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.606 -9.118 -3.251 1.00 0.00 H new ATOM 0 HH TYR A 13 6.091 -9.351 -4.867 1.00 0.00 H new ATOM 212 N TYR A 14 -2.670 -10.508 -3.151 1.00 0.00 N ATOM 213 CA TYR A 14 -3.904 -10.638 -2.385 1.00 0.00 C ATOM 214 C TYR A 14 -5.014 -9.778 -2.981 1.00 0.00 C ATOM 215 O TYR A 14 -5.933 -10.288 -3.624 1.00 0.00 O ATOM 216 CB TYR A 14 -3.667 -10.235 -0.930 1.00 0.00 C ATOM 217 CG TYR A 14 -3.800 -11.380 0.047 1.00 0.00 C ATOM 218 CD1 TYR A 14 -5.047 -11.901 0.367 1.00 0.00 C ATOM 219 CD2 TYR A 14 -2.680 -11.939 0.649 1.00 0.00 C ATOM 220 CE1 TYR A 14 -5.175 -12.947 1.261 1.00 0.00 C ATOM 221 CE2 TYR A 14 -2.800 -12.985 1.544 1.00 0.00 C ATOM 222 CZ TYR A 14 -4.049 -13.485 1.846 1.00 0.00 C ATOM 223 OH TYR A 14 -4.173 -14.526 2.737 1.00 0.00 O ATOM 0 H TYR A 14 -2.640 -9.698 -3.770 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.216 -11.682 -2.426 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.669 -9.806 -0.839 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.376 -9.453 -0.659 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.931 -11.482 -0.090 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.700 -11.550 0.414 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.152 -13.341 1.500 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.920 -13.409 2.005 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.285 -14.790 3.057 1.00 0.00 H new ATOM 233 N LEU A 15 -4.926 -8.473 -2.754 1.00 0.00 N ATOM 234 CA LEU A 15 -5.925 -7.537 -3.258 1.00 0.00 C ATOM 235 C LEU A 15 -5.420 -6.800 -4.493 1.00 0.00 C ATOM 236 O LEU A 15 -4.223 -6.794 -4.782 1.00 0.00 O ATOM 237 CB LEU A 15 -6.296 -6.530 -2.168 1.00 0.00 C ATOM 238 CG LEU A 15 -5.746 -6.850 -0.781 1.00 0.00 C ATOM 239 CD1 LEU A 15 -4.458 -6.081 -0.529 1.00 0.00 C ATOM 240 CD2 LEU A 15 -6.779 -6.533 0.289 1.00 0.00 C ATOM 0 H LEU A 15 -4.172 -8.038 -2.223 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.809 -8.109 -3.541 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.937 -5.545 -2.467 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.382 -6.468 -2.106 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.523 -7.916 -0.735 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.079 -6.321 0.465 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.716 -6.359 -1.277 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.655 -5.011 -0.594 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.369 -6.768 1.271 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.034 -5.474 0.246 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.675 -7.130 0.118 1.00 0.00 H new ATOM 252 N ASP A 16 -6.344 -6.174 -5.214 1.00 0.00 N ATOM 253 CA ASP A 16 -6.002 -5.424 -6.416 1.00 0.00 C ATOM 254 C ASP A 16 -6.580 -4.014 -6.350 1.00 0.00 C ATOM 255 O ASP A 16 -7.532 -3.759 -5.613 1.00 0.00 O ATOM 256 CB ASP A 16 -6.523 -6.144 -7.662 1.00 0.00 C ATOM 257 CG ASP A 16 -5.785 -5.730 -8.920 1.00 0.00 C ATOM 258 OD1 ASP A 16 -4.706 -6.299 -9.190 1.00 0.00 O ATOM 259 OD2 ASP A 16 -6.288 -4.838 -9.636 1.00 0.00 O ATOM 0 H ASP A 16 -7.338 -6.172 -4.986 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.916 -5.355 -6.477 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -6.424 -7.221 -7.524 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -7.586 -5.934 -7.782 1.00 0.00 H new ATOM 264 N CYS A 17 -5.998 -3.100 -7.118 1.00 0.00 N ATOM 265 CA CYS A 17 -6.455 -1.721 -7.136 1.00 0.00 C ATOM 266 C CYS A 17 -7.535 -1.518 -8.192 1.00 0.00 C ATOM 267 O CYS A 17 -7.732 -2.366 -9.063 1.00 0.00 O ATOM 268 CB CYS A 17 -5.276 -0.789 -7.401 1.00 0.00 C ATOM 269 SG CYS A 17 -3.982 -0.859 -6.124 1.00 0.00 S ATOM 0 H CYS A 17 -5.209 -3.292 -7.735 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.886 -1.487 -6.163 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.835 -1.041 -8.366 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.644 0.234 -7.476 1.00 0.00 H new ATOM 274 N CYS A 18 -8.237 -0.393 -8.107 1.00 0.00 N ATOM 275 CA CYS A 18 -9.301 -0.088 -9.055 1.00 0.00 C ATOM 276 C CYS A 18 -8.747 0.003 -10.472 1.00 0.00 C ATOM 277 O CYS A 18 -8.648 -1.000 -11.178 1.00 0.00 O ATOM 278 CB CYS A 18 -9.992 1.223 -8.684 1.00 0.00 C ATOM 279 SG CYS A 18 -9.951 1.619 -6.908 1.00 0.00 S ATOM 0 H CYS A 18 -8.089 0.320 -7.393 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.032 -0.896 -9.014 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.521 2.036 -9.236 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.031 1.176 -9.009 1.00 0.00 H new ATOM 284 N GLU A 19 -8.385 1.215 -10.881 1.00 0.00 N ATOM 285 CA GLU A 19 -7.838 1.443 -12.213 1.00 0.00 C ATOM 286 C GLU A 19 -7.843 2.929 -12.555 1.00 0.00 C ATOM 287 O GLU A 19 -8.666 3.691 -12.048 1.00 0.00 O ATOM 288 CB GLU A 19 -8.645 0.666 -13.253 1.00 0.00 C ATOM 289 CG GLU A 19 -7.812 -0.317 -14.062 1.00 0.00 C ATOM 290 CD GLU A 19 -8.592 -1.556 -14.455 1.00 0.00 C ATOM 291 OE1 GLU A 19 -9.680 -1.408 -15.051 1.00 0.00 O ATOM 292 OE2 GLU A 19 -8.116 -2.673 -14.168 1.00 0.00 O ATOM 0 H GLU A 19 -8.461 2.055 -10.308 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.807 1.090 -12.223 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.444 0.123 -12.749 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.120 1.373 -13.934 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.445 0.177 -14.961 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.938 -0.611 -13.481 1.00 0.00 H new ATOM 299 N PRO A 20 -6.914 3.358 -13.422 1.00 0.00 N ATOM 300 CA PRO A 20 -5.927 2.470 -14.033 1.00 0.00 C ATOM 301 C PRO A 20 -4.732 2.214 -13.121 1.00 0.00 C ATOM 302 O PRO A 20 -3.594 2.130 -13.581 1.00 0.00 O ATOM 303 CB PRO A 20 -5.498 3.247 -15.273 1.00 0.00 C ATOM 304 CG PRO A 20 -5.634 4.681 -14.885 1.00 0.00 C ATOM 305 CD PRO A 20 -6.756 4.753 -13.876 1.00 0.00 C ATOM 0 HA PRO A 20 -6.333 1.481 -14.245 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.473 3.008 -15.555 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.128 3.007 -16.129 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.704 5.056 -14.457 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.856 5.298 -15.756 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.507 5.417 -13.048 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.673 5.134 -14.325 1.00 0.00 H new ATOM 313 N LEU A 21 -4.999 2.091 -11.824 1.00 0.00 N ATOM 314 CA LEU A 21 -3.945 1.845 -10.848 1.00 0.00 C ATOM 315 C LEU A 21 -3.611 0.359 -10.775 1.00 0.00 C ATOM 316 O LEU A 21 -4.304 -0.472 -11.361 1.00 0.00 O ATOM 317 CB LEU A 21 -4.369 2.356 -9.470 1.00 0.00 C ATOM 318 CG LEU A 21 -4.926 3.780 -9.454 1.00 0.00 C ATOM 319 CD1 LEU A 21 -5.782 4.006 -8.217 1.00 0.00 C ATOM 320 CD2 LEU A 21 -3.792 4.793 -9.513 1.00 0.00 C ATOM 0 H LEU A 21 -5.936 2.158 -11.426 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.053 2.384 -11.167 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.124 1.682 -9.065 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.509 2.310 -8.801 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.556 3.915 -10.334 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.169 5.025 -8.224 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.614 3.302 -8.217 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.177 3.854 -7.323 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.204 5.802 -9.501 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.138 4.658 -8.651 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.220 4.646 -10.429 1.00 0.00 H new ATOM 332 N GLU A 22 -2.544 0.030 -10.053 1.00 0.00 N ATOM 333 CA GLU A 22 -2.121 -1.358 -9.908 1.00 0.00 C ATOM 334 C GLU A 22 -1.721 -1.664 -8.468 1.00 0.00 C ATOM 335 O GLU A 22 -0.755 -1.105 -7.950 1.00 0.00 O ATOM 336 CB GLU A 22 -0.950 -1.656 -10.847 1.00 0.00 C ATOM 337 CG GLU A 22 -0.815 -3.128 -11.202 1.00 0.00 C ATOM 338 CD GLU A 22 -2.128 -3.742 -11.646 1.00 0.00 C ATOM 339 OE1 GLU A 22 -2.976 -3.002 -12.188 1.00 0.00 O ATOM 340 OE2 GLU A 22 -2.308 -4.963 -11.454 1.00 0.00 O ATOM 0 H GLU A 22 -1.958 0.704 -9.561 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.965 -1.995 -10.172 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.074 -1.080 -11.764 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.025 -1.317 -10.380 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.078 -3.240 -11.997 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.437 -3.674 -10.337 1.00 0.00 H new ATOM 347 N CYS A 23 -2.468 -2.561 -7.832 1.00 0.00 N ATOM 348 CA CYS A 23 -2.190 -2.951 -6.454 1.00 0.00 C ATOM 349 C CYS A 23 -0.838 -3.649 -6.359 1.00 0.00 C ATOM 350 O CYS A 23 -0.757 -4.875 -6.421 1.00 0.00 O ATOM 351 CB CYS A 23 -3.295 -3.872 -5.935 1.00 0.00 C ATOM 352 SG CYS A 23 -2.844 -4.813 -4.442 1.00 0.00 S ATOM 0 H CYS A 23 -3.271 -3.032 -8.249 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.160 -2.052 -5.838 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.180 -3.273 -5.720 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.568 -4.573 -6.724 1.00 0.00 H new ATOM 357 N LYS A 24 0.225 -2.862 -6.215 1.00 0.00 N ATOM 358 CA LYS A 24 1.572 -3.414 -6.120 1.00 0.00 C ATOM 359 C LYS A 24 2.477 -2.523 -5.275 1.00 0.00 C ATOM 360 O LYS A 24 2.005 -1.732 -4.462 1.00 0.00 O ATOM 361 CB LYS A 24 2.170 -3.585 -7.518 1.00 0.00 C ATOM 362 CG LYS A 24 1.664 -2.565 -8.524 1.00 0.00 C ATOM 363 CD LYS A 24 2.801 -1.727 -9.089 1.00 0.00 C ATOM 364 CE LYS A 24 4.034 -2.575 -9.361 1.00 0.00 C ATOM 365 NZ LYS A 24 4.468 -2.484 -10.783 1.00 0.00 N ATOM 0 H LYS A 24 0.180 -1.844 -6.162 1.00 0.00 H new ATOM 0 HA LYS A 24 1.503 -4.387 -5.634 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.255 -3.510 -7.452 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.941 -4.587 -7.882 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.150 -3.078 -9.337 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.933 -1.913 -8.046 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.477 -1.247 -10.012 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.052 -0.932 -8.387 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.848 -2.251 -8.712 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.822 -3.615 -9.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.311 -3.076 -10.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.701 -2.817 -11.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.695 -1.496 -11.014 1.00 0.00 H new ATOM 379 N LYS A 25 3.783 -2.664 -5.478 1.00 0.00 N ATOM 380 CA LYS A 25 4.766 -1.878 -4.739 1.00 0.00 C ATOM 381 C LYS A 25 4.780 -0.429 -5.207 1.00 0.00 C ATOM 382 O LYS A 25 4.907 -0.149 -6.399 1.00 0.00 O ATOM 383 CB LYS A 25 6.159 -2.489 -4.901 1.00 0.00 C ATOM 384 CG LYS A 25 7.200 -1.886 -3.972 1.00 0.00 C ATOM 385 CD LYS A 25 8.579 -2.474 -4.224 1.00 0.00 C ATOM 386 CE LYS A 25 9.069 -2.157 -5.628 1.00 0.00 C ATOM 387 NZ LYS A 25 9.957 -3.226 -6.163 1.00 0.00 N ATOM 0 H LYS A 25 4.186 -3.317 -6.150 1.00 0.00 H new ATOM 0 HA LYS A 25 4.484 -1.894 -3.686 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.099 -3.562 -4.718 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.486 -2.359 -5.933 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.233 -0.806 -4.113 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.911 -2.064 -2.936 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.284 -2.078 -3.493 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.547 -3.554 -4.083 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.213 -2.031 -6.291 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.607 -1.209 -5.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.269 -2.971 -7.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.787 -3.329 -5.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.436 -4.126 -6.196 1.00 0.00 H new ATOM 401 N VAL A 26 4.662 0.488 -4.255 1.00 0.00 N ATOM 402 CA VAL A 26 4.672 1.911 -4.556 1.00 0.00 C ATOM 403 C VAL A 26 6.096 2.444 -4.519 1.00 0.00 C ATOM 404 O VAL A 26 6.411 3.465 -5.131 1.00 0.00 O ATOM 405 CB VAL A 26 3.816 2.703 -3.550 1.00 0.00 C ATOM 406 CG1 VAL A 26 3.070 3.827 -4.248 1.00 0.00 C ATOM 407 CG2 VAL A 26 2.850 1.778 -2.827 1.00 0.00 C ATOM 0 H VAL A 26 4.558 0.269 -3.264 1.00 0.00 H new ATOM 0 HA VAL A 26 4.251 2.039 -5.553 1.00 0.00 H new ATOM 0 HB VAL A 26 4.480 3.148 -2.809 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.471 4.374 -3.519 1.00 0.00 H new ATOM 0 HG12 VAL A 26 3.786 4.505 -4.712 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.417 3.409 -5.014 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.254 2.355 -2.120 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.191 1.301 -3.553 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.411 1.014 -2.289 1.00 0.00 H new ATOM 417 N ASN A 27 6.953 1.739 -3.790 1.00 0.00 N ATOM 418 CA ASN A 27 8.348 2.123 -3.655 1.00 0.00 C ATOM 419 C ASN A 27 9.243 0.893 -3.590 1.00 0.00 C ATOM 420 O ASN A 27 9.416 0.180 -4.578 1.00 0.00 O ATOM 421 CB ASN A 27 8.537 2.962 -2.399 1.00 0.00 C ATOM 422 CG ASN A 27 7.227 3.256 -1.694 1.00 0.00 C ATOM 423 OD1 ASN A 27 6.404 2.228 -1.523 1.00 0.00 O flip ATOM 424 ND2 ASN A 27 6.959 4.392 -1.304 1.00 0.00 N flip ATOM 0 H ASN A 27 6.701 0.892 -3.281 1.00 0.00 H new ATOM 0 HA ASN A 27 8.628 2.711 -4.529 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.205 2.440 -1.714 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.022 3.901 -2.663 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.621 5.153 -1.456 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.075 4.573 -0.828 1.00 0.00 H new ATOM 431 N TRP A 28 9.809 0.651 -2.413 1.00 0.00 N ATOM 432 CA TRP A 28 10.686 -0.491 -2.201 1.00 0.00 C ATOM 433 C TRP A 28 10.314 -1.218 -0.915 1.00 0.00 C ATOM 434 O TRP A 28 10.781 -2.329 -0.659 1.00 0.00 O ATOM 435 CB TRP A 28 12.143 -0.037 -2.132 1.00 0.00 C ATOM 436 CG TRP A 28 12.610 0.221 -0.732 1.00 0.00 C ATOM 437 CD1 TRP A 28 11.874 0.745 0.291 1.00 0.00 C ATOM 438 CD2 TRP A 28 13.914 -0.034 -0.200 1.00 0.00 C ATOM 439 NE1 TRP A 28 12.641 0.835 1.426 1.00 0.00 N ATOM 440 CE2 TRP A 28 13.898 0.362 1.151 1.00 0.00 C ATOM 441 CE3 TRP A 28 15.093 -0.558 -0.734 1.00 0.00 C ATOM 442 CZ2 TRP A 28 15.017 0.249 1.973 1.00 0.00 C ATOM 443 CZ3 TRP A 28 16.204 -0.670 0.083 1.00 0.00 C ATOM 444 CH2 TRP A 28 16.157 -0.268 1.423 1.00 0.00 C ATOM 0 H TRP A 28 9.674 1.235 -1.588 1.00 0.00 H new ATOM 0 HA TRP A 28 10.565 -1.174 -3.042 1.00 0.00 H new ATOM 0 HB2 TRP A 28 12.777 -0.799 -2.586 1.00 0.00 H new ATOM 0 HB3 TRP A 28 12.263 0.871 -2.722 1.00 0.00 H new ATOM 0 HD1 TRP A 28 10.839 1.045 0.218 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.327 1.195 2.327 1.00 0.00 H new ATOM 0 HE3 TRP A 28 15.137 -0.870 -1.767 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 14.985 0.559 3.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 17.121 -1.074 -0.319 1.00 0.00 H new ATOM 0 HH2 TRP A 28 17.041 -0.368 2.036 1.00 0.00 H new ATOM 455 N TRP A 29 9.477 -0.580 -0.105 1.00 0.00 N ATOM 456 CA TRP A 29 9.048 -1.157 1.160 1.00 0.00 C ATOM 457 C TRP A 29 7.549 -0.965 1.371 1.00 0.00 C ATOM 458 O TRP A 29 6.890 -1.795 1.996 1.00 0.00 O ATOM 459 CB TRP A 29 9.821 -0.519 2.314 1.00 0.00 C ATOM 460 CG TRP A 29 9.114 0.654 2.922 1.00 0.00 C ATOM 461 CD1 TRP A 29 8.034 0.616 3.756 1.00 0.00 C ATOM 462 CD2 TRP A 29 9.434 2.039 2.741 1.00 0.00 C ATOM 463 NE1 TRP A 29 7.664 1.892 4.106 1.00 0.00 N ATOM 464 CE2 TRP A 29 8.507 2.783 3.496 1.00 0.00 C ATOM 465 CE3 TRP A 29 10.413 2.723 2.015 1.00 0.00 C ATOM 466 CZ2 TRP A 29 8.532 4.174 3.545 1.00 0.00 C ATOM 467 CZ3 TRP A 29 10.437 4.103 2.065 1.00 0.00 C ATOM 468 CH2 TRP A 29 9.502 4.816 2.826 1.00 0.00 C ATOM 0 H TRP A 29 9.082 0.339 -0.304 1.00 0.00 H new ATOM 0 HA TRP A 29 9.255 -2.227 1.133 1.00 0.00 H new ATOM 0 HB2 TRP A 29 9.995 -1.270 3.085 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.799 -0.199 1.954 1.00 0.00 H new ATOM 0 HD1 TRP A 29 7.542 -0.285 4.092 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.887 2.136 4.721 1.00 0.00 H new ATOM 0 HE3 TRP A 29 11.138 2.182 1.425 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.811 4.726 4.130 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 11.189 4.641 1.508 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.548 5.895 2.845 1.00 0.00 H new ATOM 479 N ASP A 30 7.018 0.136 0.849 1.00 0.00 N ATOM 480 CA ASP A 30 5.597 0.438 0.985 1.00 0.00 C ATOM 481 C ASP A 30 4.813 -0.038 -0.233 1.00 0.00 C ATOM 482 O ASP A 30 5.068 0.398 -1.357 1.00 0.00 O ATOM 483 CB ASP A 30 5.389 1.941 1.178 1.00 0.00 C ATOM 484 CG ASP A 30 4.026 2.266 1.759 1.00 0.00 C ATOM 485 OD1 ASP A 30 3.034 2.230 1.002 1.00 0.00 O ATOM 486 OD2 ASP A 30 3.952 2.556 2.972 1.00 0.00 O ATOM 0 H ASP A 30 7.550 0.834 0.328 1.00 0.00 H new ATOM 0 HA ASP A 30 5.226 -0.093 1.862 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.164 2.331 1.838 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.502 2.447 0.219 1.00 0.00 H new ATOM 491 N HIS A 31 3.854 -0.928 -0.002 1.00 0.00 N ATOM 492 CA HIS A 31 3.028 -1.458 -1.075 1.00 0.00 C ATOM 493 C HIS A 31 1.644 -0.818 -1.056 1.00 0.00 C ATOM 494 O HIS A 31 0.927 -0.896 -0.059 1.00 0.00 O ATOM 495 CB HIS A 31 2.904 -2.975 -0.945 1.00 0.00 C ATOM 496 CG HIS A 31 3.964 -3.728 -1.689 1.00 0.00 C ATOM 497 ND1 HIS A 31 3.873 -4.589 -2.731 1.00 0.00 N flip ATOM 498 CD2 HIS A 31 5.305 -3.637 -1.385 1.00 0.00 C flip ATOM 499 CE1 HIS A 31 5.148 -4.996 -3.032 1.00 0.00 C flip ATOM 500 NE2 HIS A 31 5.994 -4.409 -2.207 1.00 0.00 N flip ATOM 0 H HIS A 31 3.631 -1.297 0.922 1.00 0.00 H new ATOM 0 HA HIS A 31 3.506 -1.220 -2.025 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.950 -3.246 0.110 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.925 -3.284 -1.311 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.727 -3.030 -0.598 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.416 -5.686 -3.818 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.007 -4.530 -2.204 1.00 0.00 H new ATOM 509 N LYS A 32 1.277 -0.182 -2.163 1.00 0.00 N ATOM 510 CA LYS A 32 -0.016 0.474 -2.275 1.00 0.00 C ATOM 511 C LYS A 32 -0.545 0.392 -3.700 1.00 0.00 C ATOM 512 O LYS A 32 -0.318 -0.592 -4.408 1.00 0.00 O ATOM 513 CB LYS A 32 0.095 1.936 -1.845 1.00 0.00 C ATOM 514 CG LYS A 32 0.779 2.120 -0.501 1.00 0.00 C ATOM 515 CD LYS A 32 0.872 3.588 -0.123 1.00 0.00 C ATOM 516 CE LYS A 32 2.175 4.206 -0.605 1.00 0.00 C ATOM 517 NZ LYS A 32 2.415 5.544 0.005 1.00 0.00 N ATOM 0 H LYS A 32 1.860 -0.108 -2.997 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.716 -0.041 -1.617 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.648 2.489 -2.604 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.904 2.370 -1.798 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.226 1.579 0.267 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.779 1.688 -0.538 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.030 4.130 -0.554 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.798 3.692 0.960 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.004 3.542 -0.361 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.152 4.301 -1.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.313 5.931 -0.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.637 6.186 -0.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.463 5.450 1.040 1.00 0.00 H new ATOM 531 N CYS A 33 -1.258 1.429 -4.106 1.00 0.00 N ATOM 532 CA CYS A 33 -1.838 1.494 -5.433 1.00 0.00 C ATOM 533 C CYS A 33 -1.039 2.432 -6.333 1.00 0.00 C ATOM 534 O CYS A 33 -0.719 3.556 -5.946 1.00 0.00 O ATOM 535 CB CYS A 33 -3.280 1.973 -5.326 1.00 0.00 C ATOM 536 SG CYS A 33 -4.466 0.665 -4.879 1.00 0.00 S ATOM 0 H CYS A 33 -1.450 2.246 -3.526 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.812 0.499 -5.878 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.334 2.767 -4.581 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.579 2.409 -6.279 1.00 0.00 H new ATOM 541 N ILE A 34 -0.719 1.964 -7.535 1.00 0.00 N ATOM 542 CA ILE A 34 0.042 2.763 -8.488 1.00 0.00 C ATOM 543 C ILE A 34 -0.641 2.793 -9.850 1.00 0.00 C ATOM 544 O ILE A 34 -1.867 2.861 -9.940 1.00 0.00 O ATOM 545 CB ILE A 34 1.474 2.221 -8.656 1.00 0.00 C ATOM 546 CG1 ILE A 34 1.575 0.799 -8.103 1.00 0.00 C ATOM 547 CG2 ILE A 34 2.472 3.138 -7.964 1.00 0.00 C ATOM 548 CD1 ILE A 34 1.462 0.728 -6.595 1.00 0.00 C ATOM 0 H ILE A 34 -0.975 1.036 -7.872 1.00 0.00 H new ATOM 0 HA ILE A 34 0.089 3.775 -8.086 1.00 0.00 H new ATOM 0 HB ILE A 34 1.713 2.193 -9.719 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.789 0.188 -8.547 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.527 0.365 -8.409 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.479 2.742 -8.092 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.416 4.134 -8.403 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.237 3.196 -6.901 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.542 -0.310 -6.273 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.264 1.312 -6.142 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.499 1.131 -6.283 1.00 0.00 H new ATOM 560 N GLY A 35 0.160 2.741 -10.908 1.00 0.00 N ATOM 561 CA GLY A 35 -0.385 2.764 -12.253 1.00 0.00 C ATOM 562 C GLY A 35 0.412 1.909 -13.218 1.00 0.00 C ATOM 563 O GLY A 35 1.607 2.207 -13.428 1.00 0.00 O ATOM 564 OXT GLY A 35 -0.156 0.939 -13.761 1.00 0.00 O ATOM 0 H GLY A 35 1.177 2.683 -10.859 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.417 2.413 -12.229 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.406 3.792 -12.615 1.00 0.00 H new TER 568 GLY A 35