USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=8 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 :FLIP amide:sc= 0 F(o=-1.4,f=0) USER MOD Single : A 5 LYS NZ :NH3+ -155:sc= -6.79! (180deg=-8.2!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ -114:sc= -2.97! (180deg=-6.29!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN :FLIP amide:sc= -5.53! C(o=-14!,f=-5.5!) USER MOD Single : A 31 HIS :FLIP no HD1:sc= -13.6! C(o=-19!,f=-14!) USER MOD Single : A 32 LYS NZ :NH3+ 139:sc= -5.77! (180deg=-10.6!) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -12.475 -8.971 -4.786 1.00 0.00 N HETATM 2 CA PCA A 1 -12.202 -8.091 -3.664 1.00 0.00 C HETATM 3 CB PCA A 1 -10.811 -8.512 -3.152 1.00 0.00 C HETATM 4 CG PCA A 1 -10.617 -9.918 -3.735 1.00 0.00 C HETATM 5 CD PCA A 1 -11.588 -9.956 -4.897 1.00 0.00 C HETATM 6 OE PCA A 1 -11.593 -10.841 -5.749 1.00 0.00 O HETATM 7 C PCA A 1 -12.233 -6.620 -4.090 1.00 0.00 C HETATM 8 O PCA A 1 -11.647 -6.233 -5.097 1.00 0.00 O HETATM 0 H2 PCA A 1 -12.447 -9.960 -4.466 1.00 0.00 H new HETATM 0 HA PCA A 1 -12.957 -8.179 -2.883 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -10.035 -7.827 -3.493 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -10.772 -8.522 -2.063 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -9.590 -10.078 -4.064 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -10.840 -10.692 -3.000 1.00 0.00 H new ATOM 15 N GLN A 2 -12.947 -5.805 -3.308 1.00 0.00 N ATOM 16 CA GLN A 2 -13.078 -4.383 -3.604 1.00 0.00 C ATOM 17 C GLN A 2 -11.791 -3.830 -4.208 1.00 0.00 C ATOM 18 O GLN A 2 -10.701 -4.331 -3.933 1.00 0.00 O ATOM 19 CB GLN A 2 -13.434 -3.607 -2.335 1.00 0.00 C ATOM 20 CG GLN A 2 -12.991 -4.298 -1.056 1.00 0.00 C ATOM 21 CD GLN A 2 -13.379 -3.524 0.189 1.00 0.00 C ATOM 22 OE1 GLN A 2 -14.361 -2.641 0.056 1.00 0.00 O flip ATOM 23 NE2 GLN A 2 -12.802 -3.720 1.259 1.00 0.00 N flip ATOM 0 H GLN A 2 -13.440 -6.108 -2.468 1.00 0.00 H new ATOM 0 HA GLN A 2 -13.880 -4.263 -4.333 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -12.975 -2.619 -2.382 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -14.513 -3.456 -2.302 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -13.433 -5.293 -1.013 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -11.909 -4.430 -1.075 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -12.052 -4.409 1.315 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -13.074 -3.193 2.089 1.00 0.00 H new ATOM 32 N CYS A 3 -11.925 -2.795 -5.031 1.00 0.00 N ATOM 33 CA CYS A 3 -10.773 -2.173 -5.672 1.00 0.00 C ATOM 34 C CYS A 3 -9.864 -1.513 -4.643 1.00 0.00 C ATOM 35 O CYS A 3 -9.884 -1.855 -3.459 1.00 0.00 O ATOM 36 CB CYS A 3 -11.225 -1.115 -6.680 1.00 0.00 C ATOM 37 SG CYS A 3 -11.469 0.530 -5.941 1.00 0.00 S ATOM 0 H CYS A 3 -12.821 -2.369 -5.270 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.222 -2.960 -6.186 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.483 -1.041 -7.475 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -12.157 -1.439 -7.142 1.00 0.00 H new ATOM 42 N VAL A 4 -9.080 -0.549 -5.111 1.00 0.00 N ATOM 43 CA VAL A 4 -8.166 0.195 -4.257 1.00 0.00 C ATOM 44 C VAL A 4 -7.805 1.523 -4.906 1.00 0.00 C ATOM 45 O VAL A 4 -7.383 1.569 -6.062 1.00 0.00 O ATOM 46 CB VAL A 4 -6.876 -0.589 -3.969 1.00 0.00 C ATOM 47 CG1 VAL A 4 -6.053 0.110 -2.899 1.00 0.00 C ATOM 48 CG2 VAL A 4 -7.201 -2.014 -3.556 1.00 0.00 C ATOM 0 H VAL A 4 -9.061 -0.263 -6.090 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.680 0.365 -3.311 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.283 -0.626 -4.883 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.144 -0.460 -2.709 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.789 1.111 -3.239 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.635 0.181 -1.980 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.276 -2.555 -3.356 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.816 -2.001 -2.656 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.745 -2.511 -4.359 1.00 0.00 H new ATOM 58 N LYS A 5 -7.985 2.601 -4.161 1.00 0.00 N ATOM 59 CA LYS A 5 -7.693 3.933 -4.662 1.00 0.00 C ATOM 60 C LYS A 5 -6.203 4.242 -4.578 1.00 0.00 C ATOM 61 O LYS A 5 -5.480 3.659 -3.770 1.00 0.00 O ATOM 62 CB LYS A 5 -8.483 4.973 -3.875 1.00 0.00 C ATOM 63 CG LYS A 5 -9.360 5.860 -4.744 1.00 0.00 C ATOM 64 CD LYS A 5 -10.703 5.208 -5.027 1.00 0.00 C ATOM 65 CE LYS A 5 -10.807 4.750 -6.472 1.00 0.00 C ATOM 66 NZ LYS A 5 -9.467 4.554 -7.091 1.00 0.00 N ATOM 0 H LYS A 5 -8.334 2.579 -3.203 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.989 3.970 -5.710 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.109 4.463 -3.143 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.787 5.600 -3.317 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.517 6.818 -4.247 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.850 6.068 -5.685 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -10.841 4.355 -4.363 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -11.504 5.914 -4.810 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -11.368 3.816 -6.517 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -11.368 5.487 -7.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -9.542 4.662 -8.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.804 5.263 -6.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.117 3.601 -6.867 1.00 0.00 H new ATOM 80 N LYS A 6 -5.751 5.173 -5.414 1.00 0.00 N ATOM 81 CA LYS A 6 -4.348 5.566 -5.429 1.00 0.00 C ATOM 82 C LYS A 6 -3.937 6.129 -4.074 1.00 0.00 C ATOM 83 O LYS A 6 -4.724 6.799 -3.404 1.00 0.00 O ATOM 84 CB LYS A 6 -4.097 6.603 -6.524 1.00 0.00 C ATOM 85 CG LYS A 6 -2.992 7.590 -6.185 1.00 0.00 C ATOM 86 CD LYS A 6 -1.620 7.028 -6.522 1.00 0.00 C ATOM 87 CE LYS A 6 -0.697 8.102 -7.073 1.00 0.00 C ATOM 88 NZ LYS A 6 0.192 7.574 -8.144 1.00 0.00 N ATOM 0 H LYS A 6 -6.336 5.667 -6.088 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.746 4.681 -5.637 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.841 6.087 -7.449 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.019 7.153 -6.710 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.151 8.518 -6.734 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.035 7.836 -5.124 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.176 6.589 -5.628 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.724 6.226 -7.253 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.293 8.925 -7.468 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.089 8.508 -6.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.806 8.337 -8.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.779 6.806 -7.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.387 7.209 -8.927 1.00 0.00 H new ATOM 102 N ASP A 7 -2.705 5.848 -3.672 1.00 0.00 N ATOM 103 CA ASP A 7 -2.195 6.321 -2.392 1.00 0.00 C ATOM 104 C ASP A 7 -2.541 5.335 -1.282 1.00 0.00 C ATOM 105 O ASP A 7 -1.986 5.398 -0.185 1.00 0.00 O ATOM 106 CB ASP A 7 -2.772 7.699 -2.064 1.00 0.00 C ATOM 107 CG ASP A 7 -1.898 8.479 -1.100 1.00 0.00 C ATOM 108 OD1 ASP A 7 -1.281 7.848 -0.217 1.00 0.00 O ATOM 109 OD2 ASP A 7 -1.831 9.719 -1.229 1.00 0.00 O ATOM 0 H ASP A 7 -2.040 5.295 -4.213 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.110 6.401 -2.465 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.890 8.269 -2.986 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.766 7.580 -1.633 1.00 0.00 H new ATOM 114 N GLU A 8 -3.457 4.420 -1.580 1.00 0.00 N ATOM 115 CA GLU A 8 -3.874 3.413 -0.612 1.00 0.00 C ATOM 116 C GLU A 8 -2.994 2.174 -0.723 1.00 0.00 C ATOM 117 O GLU A 8 -2.561 1.806 -1.811 1.00 0.00 O ATOM 118 CB GLU A 8 -5.341 3.040 -0.828 1.00 0.00 C ATOM 119 CG GLU A 8 -6.274 4.239 -0.846 1.00 0.00 C ATOM 120 CD GLU A 8 -7.725 3.849 -1.048 1.00 0.00 C ATOM 121 OE1 GLU A 8 -8.014 2.634 -1.079 1.00 0.00 O ATOM 122 OE2 GLU A 8 -8.573 4.758 -1.174 1.00 0.00 O ATOM 0 H GLU A 8 -3.925 4.355 -2.484 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.765 3.830 0.389 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.436 2.501 -1.771 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.654 2.357 -0.038 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.176 4.784 0.093 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.970 4.918 -1.643 1.00 0.00 H new ATOM 129 N LEU A 9 -2.724 1.543 0.412 1.00 0.00 N ATOM 130 CA LEU A 9 -1.887 0.357 0.446 1.00 0.00 C ATOM 131 C LEU A 9 -2.492 -0.783 -0.367 1.00 0.00 C ATOM 132 O LEU A 9 -3.561 -0.639 -0.962 1.00 0.00 O ATOM 133 CB LEU A 9 -1.683 -0.078 1.894 1.00 0.00 C ATOM 134 CG LEU A 9 -0.828 0.866 2.747 1.00 0.00 C ATOM 135 CD1 LEU A 9 0.506 0.222 3.084 1.00 0.00 C ATOM 136 CD2 LEU A 9 -0.615 2.196 2.038 1.00 0.00 C ATOM 0 H LEU A 9 -3.075 1.836 1.324 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.925 0.604 -0.004 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.660 -0.183 2.366 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.220 -1.065 1.898 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.363 1.059 3.677 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.098 0.908 3.690 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.335 -0.699 3.641 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.043 -0.005 2.163 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.006 2.848 2.663 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.107 2.025 1.089 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.580 2.668 1.853 1.00 0.00 H new ATOM 148 N CYS A 10 -1.793 -1.913 -0.388 1.00 0.00 N ATOM 149 CA CYS A 10 -2.242 -3.085 -1.127 1.00 0.00 C ATOM 150 C CYS A 10 -1.169 -4.164 -1.108 1.00 0.00 C ATOM 151 O CYS A 10 -0.095 -3.972 -0.537 1.00 0.00 O ATOM 152 CB CYS A 10 -2.572 -2.711 -2.571 1.00 0.00 C ATOM 153 SG CYS A 10 -3.946 -3.665 -3.290 1.00 0.00 S ATOM 0 H CYS A 10 -0.908 -2.041 0.102 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.142 -3.469 -0.647 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.819 -1.650 -2.613 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.683 -2.856 -3.185 1.00 0.00 H new ATOM 158 N ILE A 11 -1.460 -5.299 -1.732 1.00 0.00 N ATOM 159 CA ILE A 11 -0.511 -6.397 -1.775 1.00 0.00 C ATOM 160 C ILE A 11 -0.571 -7.132 -3.110 1.00 0.00 C ATOM 161 O ILE A 11 -1.592 -7.725 -3.457 1.00 0.00 O ATOM 162 CB ILE A 11 -0.776 -7.397 -0.640 1.00 0.00 C ATOM 163 CG1 ILE A 11 -1.395 -6.685 0.563 1.00 0.00 C ATOM 164 CG2 ILE A 11 0.511 -8.102 -0.242 1.00 0.00 C ATOM 165 CD1 ILE A 11 -0.373 -6.054 1.483 1.00 0.00 C ATOM 0 H ILE A 11 -2.342 -5.480 -2.212 1.00 0.00 H new ATOM 0 HA ILE A 11 0.482 -5.965 -1.653 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.482 -8.148 -0.996 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.077 -5.913 0.207 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.991 -7.399 1.131 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.306 -8.807 0.563 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.912 -8.639 -1.101 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.239 -7.366 0.098 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.883 -5.567 2.314 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.294 -6.825 1.869 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.207 -5.315 0.930 1.00 0.00 H new ATOM 177 N PRO A 12 0.532 -7.110 -3.873 1.00 0.00 N ATOM 178 CA PRO A 12 0.606 -7.783 -5.174 1.00 0.00 C ATOM 179 C PRO A 12 0.366 -9.280 -5.049 1.00 0.00 C ATOM 180 O PRO A 12 0.632 -10.047 -5.974 1.00 0.00 O ATOM 181 CB PRO A 12 2.037 -7.506 -5.651 1.00 0.00 C ATOM 182 CG PRO A 12 2.496 -6.335 -4.851 1.00 0.00 C ATOM 183 CD PRO A 12 1.791 -6.432 -3.528 1.00 0.00 C ATOM 0 HA PRO A 12 -0.155 -7.421 -5.865 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.681 -8.371 -5.488 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.061 -7.287 -6.719 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.578 -6.354 -4.718 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.253 -5.399 -5.355 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.371 -7.002 -2.803 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.614 -5.449 -3.092 1.00 0.00 H new ATOM 191 N TYR A 13 -0.143 -9.678 -3.893 1.00 0.00 N ATOM 192 CA TYR A 13 -0.433 -11.080 -3.615 1.00 0.00 C ATOM 193 C TYR A 13 -1.607 -11.201 -2.654 1.00 0.00 C ATOM 194 O TYR A 13 -1.714 -12.172 -1.905 1.00 0.00 O ATOM 195 CB TYR A 13 0.793 -11.774 -3.020 1.00 0.00 C ATOM 196 CG TYR A 13 2.101 -11.078 -3.332 1.00 0.00 C ATOM 197 CD1 TYR A 13 2.523 -10.904 -4.643 1.00 0.00 C ATOM 198 CD2 TYR A 13 2.913 -10.597 -2.312 1.00 0.00 C ATOM 199 CE1 TYR A 13 3.717 -10.270 -4.930 1.00 0.00 C ATOM 200 CE2 TYR A 13 4.108 -9.962 -2.591 1.00 0.00 C ATOM 201 CZ TYR A 13 4.505 -9.801 -3.901 1.00 0.00 C ATOM 202 OH TYR A 13 5.694 -9.169 -4.184 1.00 0.00 O ATOM 0 H TYR A 13 -0.366 -9.045 -3.125 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.693 -11.565 -4.556 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.674 -11.836 -1.938 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.838 -12.796 -3.395 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.908 -11.270 -5.452 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.605 -10.722 -1.284 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.031 -10.143 -5.955 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.728 -9.594 -1.787 1.00 0.00 H new ATOM 0 HH TYR A 13 6.128 -8.898 -3.348 1.00 0.00 H new ATOM 212 N TYR A 14 -2.479 -10.201 -2.671 1.00 0.00 N ATOM 213 CA TYR A 14 -3.641 -10.188 -1.792 1.00 0.00 C ATOM 214 C TYR A 14 -4.837 -9.534 -2.475 1.00 0.00 C ATOM 215 O TYR A 14 -5.678 -10.213 -3.062 1.00 0.00 O ATOM 216 CB TYR A 14 -3.308 -9.440 -0.501 1.00 0.00 C ATOM 217 CG TYR A 14 -3.150 -10.343 0.701 1.00 0.00 C ATOM 218 CD1 TYR A 14 -4.255 -10.763 1.428 1.00 0.00 C ATOM 219 CD2 TYR A 14 -1.893 -10.774 1.106 1.00 0.00 C ATOM 220 CE1 TYR A 14 -4.113 -11.587 2.527 1.00 0.00 C ATOM 221 CE2 TYR A 14 -1.742 -11.600 2.203 1.00 0.00 C ATOM 222 CZ TYR A 14 -2.855 -12.003 2.911 1.00 0.00 C ATOM 223 OH TYR A 14 -2.709 -12.825 4.006 1.00 0.00 O ATOM 0 H TYR A 14 -2.404 -9.389 -3.283 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.903 -11.220 -1.557 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.386 -8.877 -0.645 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.096 -8.715 -0.298 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.242 -10.440 1.130 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.020 -10.458 0.554 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.983 -11.904 3.083 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.758 -11.928 2.504 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.759 -13.026 4.140 1.00 0.00 H new ATOM 233 N LEU A 15 -4.906 -8.210 -2.389 1.00 0.00 N ATOM 234 CA LEU A 15 -5.999 -7.460 -2.994 1.00 0.00 C ATOM 235 C LEU A 15 -5.568 -6.833 -4.315 1.00 0.00 C ATOM 236 O LEU A 15 -4.455 -7.061 -4.789 1.00 0.00 O ATOM 237 CB LEU A 15 -6.485 -6.372 -2.033 1.00 0.00 C ATOM 238 CG LEU A 15 -5.723 -6.294 -0.711 1.00 0.00 C ATOM 239 CD1 LEU A 15 -4.503 -5.397 -0.849 1.00 0.00 C ATOM 240 CD2 LEU A 15 -6.633 -5.794 0.400 1.00 0.00 C ATOM 0 H LEU A 15 -4.217 -7.634 -1.905 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.816 -8.153 -3.195 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.414 -5.407 -2.534 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.540 -6.542 -1.818 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.382 -7.296 -0.451 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.973 -5.354 0.103 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.840 -5.799 -1.615 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.820 -4.394 -1.134 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.073 -5.745 1.334 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.005 -4.801 0.147 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.474 -6.477 0.516 1.00 0.00 H new ATOM 252 N ASP A 16 -6.458 -6.042 -4.905 1.00 0.00 N ATOM 253 CA ASP A 16 -6.174 -5.379 -6.172 1.00 0.00 C ATOM 254 C ASP A 16 -6.702 -3.949 -6.162 1.00 0.00 C ATOM 255 O ASP A 16 -7.601 -3.616 -5.389 1.00 0.00 O ATOM 256 CB ASP A 16 -6.797 -6.158 -7.331 1.00 0.00 C ATOM 257 CG ASP A 16 -6.725 -7.659 -7.123 1.00 0.00 C ATOM 258 OD1 ASP A 16 -5.636 -8.234 -7.334 1.00 0.00 O ATOM 259 OD2 ASP A 16 -7.756 -8.258 -6.752 1.00 0.00 O ATOM 0 H ASP A 16 -7.384 -5.844 -4.525 1.00 0.00 H new ATOM 0 HA ASP A 16 -5.093 -5.349 -6.306 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -7.839 -5.860 -7.448 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.285 -5.897 -8.257 1.00 0.00 H new ATOM 264 N CYS A 17 -6.142 -3.106 -7.025 1.00 0.00 N ATOM 265 CA CYS A 17 -6.556 -1.716 -7.110 1.00 0.00 C ATOM 266 C CYS A 17 -7.698 -1.552 -8.106 1.00 0.00 C ATOM 267 O CYS A 17 -7.967 -2.445 -8.909 1.00 0.00 O ATOM 268 CB CYS A 17 -5.371 -0.847 -7.523 1.00 0.00 C ATOM 269 SG CYS A 17 -3.921 -1.003 -6.434 1.00 0.00 S ATOM 0 H CYS A 17 -5.400 -3.365 -7.675 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.910 -1.399 -6.129 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.078 -1.109 -8.540 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.688 0.196 -7.542 1.00 0.00 H new ATOM 274 N CYS A 18 -8.372 -0.409 -8.043 1.00 0.00 N ATOM 275 CA CYS A 18 -9.489 -0.137 -8.937 1.00 0.00 C ATOM 276 C CYS A 18 -9.018 -0.090 -10.386 1.00 0.00 C ATOM 277 O CYS A 18 -9.126 -1.073 -11.119 1.00 0.00 O ATOM 278 CB CYS A 18 -10.161 1.184 -8.569 1.00 0.00 C ATOM 279 SG CYS A 18 -10.016 1.638 -6.812 1.00 0.00 S ATOM 0 H CYS A 18 -8.164 0.341 -7.384 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.213 -0.944 -8.828 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.726 1.980 -9.174 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.218 1.125 -8.831 1.00 0.00 H new ATOM 284 N GLU A 19 -8.493 1.061 -10.791 1.00 0.00 N ATOM 285 CA GLU A 19 -8.003 1.245 -12.151 1.00 0.00 C ATOM 286 C GLU A 19 -7.941 2.728 -12.507 1.00 0.00 C ATOM 287 O GLU A 19 -8.760 3.522 -12.045 1.00 0.00 O ATOM 288 CB GLU A 19 -8.903 0.507 -13.141 1.00 0.00 C ATOM 289 CG GLU A 19 -8.135 -0.274 -14.196 1.00 0.00 C ATOM 290 CD GLU A 19 -8.271 0.329 -15.580 1.00 0.00 C ATOM 291 OE1 GLU A 19 -8.589 1.533 -15.674 1.00 0.00 O ATOM 292 OE2 GLU A 19 -8.058 -0.402 -16.570 1.00 0.00 O ATOM 0 H GLU A 19 -8.396 1.883 -10.194 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.996 0.832 -12.210 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.548 -0.178 -12.591 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.553 1.229 -13.636 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.081 -0.310 -13.921 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.494 -1.303 -14.215 1.00 0.00 H new ATOM 299 N PRO A 20 -6.963 3.116 -13.337 1.00 0.00 N ATOM 300 CA PRO A 20 -5.981 2.186 -13.896 1.00 0.00 C ATOM 301 C PRO A 20 -4.879 1.844 -12.900 1.00 0.00 C ATOM 302 O PRO A 20 -3.933 1.127 -13.227 1.00 0.00 O ATOM 303 CB PRO A 20 -5.412 2.963 -15.081 1.00 0.00 C ATOM 304 CG PRO A 20 -5.521 4.394 -14.678 1.00 0.00 C ATOM 305 CD PRO A 20 -6.740 4.499 -13.796 1.00 0.00 C ATOM 0 HA PRO A 20 -6.423 1.227 -14.166 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.377 2.684 -15.278 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.975 2.764 -15.993 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.627 4.716 -14.144 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.619 5.037 -15.553 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.571 5.176 -12.959 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.600 4.881 -14.346 1.00 0.00 H new ATOM 313 N LEU A 21 -5.008 2.362 -11.685 1.00 0.00 N ATOM 314 CA LEU A 21 -4.024 2.114 -10.638 1.00 0.00 C ATOM 315 C LEU A 21 -3.641 0.640 -10.589 1.00 0.00 C ATOM 316 O LEU A 21 -4.234 -0.190 -11.279 1.00 0.00 O ATOM 317 CB LEU A 21 -4.571 2.555 -9.280 1.00 0.00 C ATOM 318 CG LEU A 21 -5.083 3.995 -9.228 1.00 0.00 C ATOM 319 CD1 LEU A 21 -6.052 4.173 -8.071 1.00 0.00 C ATOM 320 CD2 LEU A 21 -3.920 4.968 -9.109 1.00 0.00 C ATOM 0 H LEU A 21 -5.785 2.957 -11.400 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.131 2.695 -10.869 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.384 1.886 -8.997 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.786 2.437 -8.533 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.615 4.208 -10.155 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.407 5.203 -8.049 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.900 3.500 -8.200 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.546 3.943 -7.134 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.302 5.988 -9.073 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.361 4.757 -8.197 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.263 4.856 -9.971 1.00 0.00 H new ATOM 332 N GLU A 22 -2.647 0.322 -9.770 1.00 0.00 N ATOM 333 CA GLU A 22 -2.182 -1.052 -9.630 1.00 0.00 C ATOM 334 C GLU A 22 -1.991 -1.419 -8.162 1.00 0.00 C ATOM 335 O GLU A 22 -1.640 -0.573 -7.339 1.00 0.00 O ATOM 336 CB GLU A 22 -0.869 -1.249 -10.390 1.00 0.00 C ATOM 337 CG GLU A 22 -0.630 -2.685 -10.831 1.00 0.00 C ATOM 338 CD GLU A 22 -0.266 -2.792 -12.299 1.00 0.00 C ATOM 339 OE1 GLU A 22 -0.613 -1.868 -13.065 1.00 0.00 O ATOM 340 OE2 GLU A 22 0.364 -3.799 -12.682 1.00 0.00 O ATOM 0 H GLU A 22 -2.147 0.997 -9.192 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.942 -1.708 -10.053 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.867 -0.603 -11.268 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.041 -0.930 -9.757 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.170 -3.117 -10.230 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.527 -3.274 -10.639 1.00 0.00 H new ATOM 347 N CYS A 23 -2.221 -2.687 -7.845 1.00 0.00 N ATOM 348 CA CYS A 23 -2.072 -3.179 -6.482 1.00 0.00 C ATOM 349 C CYS A 23 -0.699 -3.813 -6.297 1.00 0.00 C ATOM 350 O CYS A 23 -0.572 -5.037 -6.252 1.00 0.00 O ATOM 351 CB CYS A 23 -3.167 -4.200 -6.170 1.00 0.00 C ATOM 352 SG CYS A 23 -3.019 -4.977 -4.529 1.00 0.00 S ATOM 0 H CYS A 23 -2.513 -3.396 -8.517 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.165 -2.338 -5.794 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.137 -3.708 -6.240 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.149 -4.980 -6.932 1.00 0.00 H new ATOM 357 N LYS A 24 0.329 -2.975 -6.201 1.00 0.00 N ATOM 358 CA LYS A 24 1.691 -3.466 -6.035 1.00 0.00 C ATOM 359 C LYS A 24 2.552 -2.473 -5.262 1.00 0.00 C ATOM 360 O LYS A 24 2.057 -1.464 -4.759 1.00 0.00 O ATOM 361 CB LYS A 24 2.320 -3.743 -7.402 1.00 0.00 C ATOM 362 CG LYS A 24 2.203 -2.579 -8.371 1.00 0.00 C ATOM 363 CD LYS A 24 3.375 -1.621 -8.233 1.00 0.00 C ATOM 364 CE LYS A 24 4.043 -1.359 -9.573 1.00 0.00 C ATOM 365 NZ LYS A 24 4.216 0.097 -9.832 1.00 0.00 N ATOM 0 H LYS A 24 0.245 -1.959 -6.235 1.00 0.00 H new ATOM 0 HA LYS A 24 1.644 -4.392 -5.461 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.374 -3.987 -7.265 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.844 -4.620 -7.841 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.159 -2.957 -9.392 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.271 -2.044 -8.189 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.028 -0.679 -7.808 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.104 -2.035 -7.537 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.016 -1.850 -9.596 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.444 -1.801 -10.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.623 0.379 -10.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.932 0.636 -8.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.214 0.295 -10.049 1.00 0.00 H new ATOM 379 N LYS A 25 3.843 -2.771 -5.176 1.00 0.00 N ATOM 380 CA LYS A 25 4.789 -1.914 -4.467 1.00 0.00 C ATOM 381 C LYS A 25 4.858 -0.529 -5.097 1.00 0.00 C ATOM 382 O LYS A 25 5.079 -0.390 -6.299 1.00 0.00 O ATOM 383 CB LYS A 25 6.178 -2.555 -4.464 1.00 0.00 C ATOM 384 CG LYS A 25 7.259 -1.661 -3.879 1.00 0.00 C ATOM 385 CD LYS A 25 8.583 -2.399 -3.758 1.00 0.00 C ATOM 386 CE LYS A 25 8.461 -3.622 -2.864 1.00 0.00 C ATOM 387 NZ LYS A 25 9.015 -4.843 -3.511 1.00 0.00 N ATOM 0 H LYS A 25 4.261 -3.604 -5.590 1.00 0.00 H new ATOM 0 HA LYS A 25 4.440 -1.803 -3.440 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.139 -3.484 -3.895 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.450 -2.818 -5.486 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.387 -0.782 -4.510 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.947 -1.306 -2.897 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.922 -2.703 -4.748 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.340 -1.726 -3.354 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.985 -3.439 -1.926 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.412 -3.787 -2.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.912 -5.654 -2.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.498 -5.033 -4.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.022 -4.696 -3.724 1.00 0.00 H new ATOM 401 N VAL A 26 4.674 0.492 -4.269 1.00 0.00 N ATOM 402 CA VAL A 26 4.721 1.872 -4.727 1.00 0.00 C ATOM 403 C VAL A 26 6.143 2.410 -4.641 1.00 0.00 C ATOM 404 O VAL A 26 6.500 3.371 -5.321 1.00 0.00 O ATOM 405 CB VAL A 26 3.798 2.769 -3.885 1.00 0.00 C ATOM 406 CG1 VAL A 26 3.212 3.881 -4.736 1.00 0.00 C ATOM 407 CG2 VAL A 26 2.697 1.943 -3.238 1.00 0.00 C ATOM 0 H VAL A 26 4.490 0.387 -3.271 1.00 0.00 H new ATOM 0 HA VAL A 26 4.381 1.886 -5.763 1.00 0.00 H new ATOM 0 HB VAL A 26 4.390 3.226 -3.092 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.562 4.505 -4.122 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.018 4.490 -5.145 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.634 3.448 -5.553 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.054 2.594 -2.646 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.105 1.455 -4.013 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.142 1.187 -2.591 1.00 0.00 H new ATOM 417 N ASN A 27 6.947 1.779 -3.794 1.00 0.00 N ATOM 418 CA ASN A 27 8.332 2.184 -3.606 1.00 0.00 C ATOM 419 C ASN A 27 9.252 0.970 -3.551 1.00 0.00 C ATOM 420 O ASN A 27 9.466 0.295 -4.558 1.00 0.00 O ATOM 421 CB ASN A 27 8.469 2.999 -2.326 1.00 0.00 C ATOM 422 CG ASN A 27 7.129 3.316 -1.694 1.00 0.00 C ATOM 423 OD1 ASN A 27 6.479 2.299 -1.142 1.00 0.00 O flip ATOM 424 ND2 ASN A 27 6.682 4.464 -1.698 1.00 0.00 N flip ATOM 0 H ASN A 27 6.661 0.982 -3.225 1.00 0.00 H new ATOM 0 HA ASN A 27 8.626 2.799 -4.457 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.082 2.449 -1.613 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.993 3.929 -2.546 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.214 5.217 -2.134 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.779 4.661 -1.266 1.00 0.00 H new ATOM 431 N TRP A 28 9.794 0.700 -2.370 1.00 0.00 N ATOM 432 CA TRP A 28 10.690 -0.432 -2.180 1.00 0.00 C ATOM 433 C TRP A 28 10.279 -1.248 -0.960 1.00 0.00 C ATOM 434 O TRP A 28 10.707 -2.390 -0.790 1.00 0.00 O ATOM 435 CB TRP A 28 12.131 0.054 -2.018 1.00 0.00 C ATOM 436 CG TRP A 28 12.550 0.189 -0.586 1.00 0.00 C ATOM 437 CD1 TRP A 28 11.810 0.711 0.436 1.00 0.00 C ATOM 438 CD2 TRP A 28 13.803 -0.206 -0.016 1.00 0.00 C ATOM 439 NE1 TRP A 28 12.526 0.662 1.608 1.00 0.00 N ATOM 440 CE2 TRP A 28 13.753 0.104 1.356 1.00 0.00 C ATOM 441 CE3 TRP A 28 14.961 -0.793 -0.534 1.00 0.00 C ATOM 442 CZ2 TRP A 28 14.818 -0.154 2.216 1.00 0.00 C ATOM 443 CZ3 TRP A 28 16.017 -1.047 0.320 1.00 0.00 C ATOM 444 CH2 TRP A 28 15.939 -0.728 1.683 1.00 0.00 C ATOM 0 H TRP A 28 9.628 1.251 -1.528 1.00 0.00 H new ATOM 0 HA TRP A 28 10.625 -1.069 -3.062 1.00 0.00 H new ATOM 0 HB2 TRP A 28 12.801 -0.642 -2.522 1.00 0.00 H new ATOM 0 HB3 TRP A 28 12.241 1.018 -2.515 1.00 0.00 H new ATOM 0 HD1 TRP A 28 10.809 1.105 0.338 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.198 0.988 2.517 1.00 0.00 H new ATOM 0 HE3 TRP A 28 15.029 -1.043 -1.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 14.760 0.091 3.266 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.918 -1.499 -0.069 1.00 0.00 H new ATOM 0 HH2 TRP A 28 16.781 -0.940 2.325 1.00 0.00 H new ATOM 455 N TRP A 29 9.446 -0.654 -0.110 1.00 0.00 N ATOM 456 CA TRP A 29 8.977 -1.322 1.098 1.00 0.00 C ATOM 457 C TRP A 29 7.480 -1.103 1.299 1.00 0.00 C ATOM 458 O TRP A 29 6.796 -1.939 1.890 1.00 0.00 O ATOM 459 CB TRP A 29 9.747 -0.812 2.318 1.00 0.00 C ATOM 460 CG TRP A 29 9.035 0.283 3.054 1.00 0.00 C ATOM 461 CD1 TRP A 29 7.942 0.150 3.863 1.00 0.00 C ATOM 462 CD2 TRP A 29 9.366 1.677 3.051 1.00 0.00 C ATOM 463 NE1 TRP A 29 7.574 1.376 4.361 1.00 0.00 N ATOM 464 CE2 TRP A 29 8.432 2.329 3.878 1.00 0.00 C ATOM 465 CE3 TRP A 29 10.362 2.437 2.430 1.00 0.00 C ATOM 466 CZ2 TRP A 29 8.463 3.703 4.099 1.00 0.00 C ATOM 467 CZ3 TRP A 29 10.392 3.802 2.651 1.00 0.00 C ATOM 468 CH2 TRP A 29 9.449 4.422 3.479 1.00 0.00 C ATOM 0 H TRP A 29 9.082 0.290 -0.237 1.00 0.00 H new ATOM 0 HA TRP A 29 9.155 -2.391 0.983 1.00 0.00 H new ATOM 0 HB2 TRP A 29 9.924 -1.643 3.000 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.723 -0.449 1.997 1.00 0.00 H new ATOM 0 HD1 TRP A 29 7.441 -0.782 4.079 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.789 1.549 4.989 1.00 0.00 H new ATOM 0 HE3 TRP A 29 11.094 1.967 1.790 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.736 4.184 4.736 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 11.156 4.400 2.177 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.500 5.490 3.632 1.00 0.00 H new ATOM 479 N ASP A 30 6.978 0.025 0.808 1.00 0.00 N ATOM 480 CA ASP A 30 5.563 0.350 0.940 1.00 0.00 C ATOM 481 C ASP A 30 4.781 -0.105 -0.286 1.00 0.00 C ATOM 482 O ASP A 30 5.026 0.362 -1.398 1.00 0.00 O ATOM 483 CB ASP A 30 5.381 1.854 1.137 1.00 0.00 C ATOM 484 CG ASP A 30 4.512 2.179 2.337 1.00 0.00 C ATOM 485 OD1 ASP A 30 3.529 1.444 2.574 1.00 0.00 O ATOM 486 OD2 ASP A 30 4.813 3.168 3.037 1.00 0.00 O ATOM 0 H ASP A 30 7.529 0.728 0.316 1.00 0.00 H new ATOM 0 HA ASP A 30 5.178 -0.177 1.813 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.357 2.322 1.261 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.933 2.284 0.241 1.00 0.00 H new ATOM 491 N HIS A 31 3.837 -1.014 -0.077 1.00 0.00 N ATOM 492 CA HIS A 31 3.017 -1.527 -1.164 1.00 0.00 C ATOM 493 C HIS A 31 1.651 -0.848 -1.174 1.00 0.00 C ATOM 494 O HIS A 31 0.908 -0.920 -0.196 1.00 0.00 O ATOM 495 CB HIS A 31 2.845 -3.039 -1.024 1.00 0.00 C ATOM 496 CG HIS A 31 3.909 -3.832 -1.715 1.00 0.00 C ATOM 497 ND1 HIS A 31 3.919 -4.424 -2.929 1.00 0.00 N flip ATOM 498 CD2 HIS A 31 5.138 -4.099 -1.149 1.00 0.00 C flip ATOM 499 CE1 HIS A 31 5.141 -5.033 -3.077 1.00 0.00 C flip ATOM 500 NE2 HIS A 31 5.858 -4.822 -1.989 1.00 0.00 N flip ATOM 0 H HIS A 31 3.621 -1.411 0.837 1.00 0.00 H new ATOM 0 HA HIS A 31 3.520 -1.310 -2.106 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.840 -3.299 0.035 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.873 -3.324 -1.426 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.461 -3.769 -0.173 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.463 -5.593 -3.942 1.00 0.00 H new ATOM 0 HE2 HIS A 31 6.806 -5.160 -1.825 1.00 0.00 H new ATOM 509 N LYS A 32 1.326 -0.188 -2.282 1.00 0.00 N ATOM 510 CA LYS A 32 0.051 0.499 -2.413 1.00 0.00 C ATOM 511 C LYS A 32 -0.475 0.401 -3.842 1.00 0.00 C ATOM 512 O LYS A 32 -0.238 -0.585 -4.543 1.00 0.00 O ATOM 513 CB LYS A 32 0.199 1.969 -2.014 1.00 0.00 C ATOM 514 CG LYS A 32 0.900 2.170 -0.681 1.00 0.00 C ATOM 515 CD LYS A 32 0.648 3.563 -0.126 1.00 0.00 C ATOM 516 CE LYS A 32 1.277 4.633 -1.003 1.00 0.00 C ATOM 517 NZ LYS A 32 0.490 4.867 -2.244 1.00 0.00 N ATOM 0 H LYS A 32 1.930 -0.116 -3.101 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.664 0.017 -1.747 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.756 2.493 -2.791 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.790 2.425 -1.968 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.550 1.424 0.032 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.972 2.014 -0.805 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.425 3.737 -0.051 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.054 3.633 0.883 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.354 5.564 -0.441 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.292 4.335 -1.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.450 5.887 -2.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.944 4.377 -3.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.475 4.501 -2.117 1.00 0.00 H new ATOM 531 N CYS A 33 -1.198 1.431 -4.258 1.00 0.00 N ATOM 532 CA CYS A 33 -1.777 1.488 -5.584 1.00 0.00 C ATOM 533 C CYS A 33 -1.099 2.564 -6.424 1.00 0.00 C ATOM 534 O CYS A 33 -1.039 3.728 -6.025 1.00 0.00 O ATOM 535 CB CYS A 33 -3.263 1.790 -5.463 1.00 0.00 C ATOM 536 SG CYS A 33 -4.278 0.359 -4.975 1.00 0.00 S ATOM 0 H CYS A 33 -1.397 2.249 -3.682 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.630 0.527 -6.077 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.402 2.586 -4.732 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.624 2.169 -6.419 1.00 0.00 H new ATOM 541 N ILE A 34 -0.585 2.175 -7.585 1.00 0.00 N ATOM 542 CA ILE A 34 0.088 3.112 -8.469 1.00 0.00 C ATOM 543 C ILE A 34 -0.797 3.494 -9.650 1.00 0.00 C ATOM 544 O ILE A 34 -1.972 3.130 -9.702 1.00 0.00 O ATOM 545 CB ILE A 34 1.408 2.525 -8.994 1.00 0.00 C ATOM 546 CG1 ILE A 34 1.280 1.011 -9.173 1.00 0.00 C ATOM 547 CG2 ILE A 34 2.544 2.857 -8.040 1.00 0.00 C ATOM 548 CD1 ILE A 34 1.272 0.246 -7.867 1.00 0.00 C ATOM 0 H ILE A 34 -0.623 1.217 -7.934 1.00 0.00 H new ATOM 0 HA ILE A 34 0.301 4.006 -7.883 1.00 0.00 H new ATOM 0 HB ILE A 34 1.630 2.968 -9.965 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.361 0.794 -9.717 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.106 0.655 -9.788 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.474 2.436 -8.422 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.643 3.939 -7.955 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.330 2.434 -7.058 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.179 -0.821 -8.071 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.202 0.433 -7.330 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.429 0.574 -7.258 1.00 0.00 H new ATOM 560 N GLY A 35 -0.226 4.232 -10.597 1.00 0.00 N ATOM 561 CA GLY A 35 -0.978 4.652 -11.764 1.00 0.00 C ATOM 562 C GLY A 35 -0.168 4.560 -13.042 1.00 0.00 C ATOM 563 O GLY A 35 0.120 5.618 -13.640 1.00 0.00 O ATOM 564 OXT GLY A 35 0.179 3.429 -13.446 1.00 0.00 O ATOM 0 H GLY A 35 0.744 4.546 -10.576 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.871 4.034 -11.858 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.315 5.679 -11.625 1.00 0.00 H new TER 568 GLY A 35