USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 274 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 Set 1.1: A 17 CYS SG : rot -174:sc= -3.3! USER MOD Set 1.2: A 33 CYS SG : rot -5:sc= 0.174 USER MOD Set 2.1: A 10 CYS SG : rot -80:sc= -9.56! USER MOD Set 2.2: A 23 CYS SG : rot 18:sc= -8.65! USER MOD Set 2.3: A 31 HIS : no HD1:sc= -7.82! C(o=-26!,f=-28!) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.267 K(o=-0.27,f=-3.1!) USER MOD Single : A 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0103) 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 18 CYS SG : rot 160:sc= -1.87! 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 : amide:sc= -0.993 X(o=-0.99,f=-0.71) USER MOD Single : A 32 LYS NZ :NH3+ -114:sc= -4.57! (180deg=-5.44!) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -42.498 -16.805 27.235 1.00 0.00 N HETATM 2 CA PCA A 1 -43.040 -15.947 28.325 1.00 0.00 C HETATM 3 CB PCA A 1 -41.871 -15.527 29.234 1.00 0.00 C HETATM 4 CG PCA A 1 -40.599 -16.151 28.647 1.00 0.00 C HETATM 5 CD PCA A 1 -41.021 -16.946 27.396 1.00 0.00 C HETATM 6 OE PCA A 1 -40.449 -18.002 27.134 1.00 0.00 O HETATM 7 C PCA A 1 -43.744 -14.730 27.750 1.00 0.00 C HETATM 8 O PCA A 1 -43.557 -13.616 28.236 1.00 0.00 O HETATM 0 H2 PCA A 1 -42.021 -17.631 27.648 1.00 0.00 H new HETATM 0 HA PCA A 1 -43.777 -16.503 28.905 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -41.785 -14.441 29.274 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -42.034 -15.872 30.255 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -39.876 -15.378 28.387 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -40.119 -16.805 29.375 1.00 0.00 H new ATOM 15 N GLN A 2 -44.539 -14.938 26.697 1.00 0.00 N ATOM 16 CA GLN A 2 -45.188 -13.839 26.004 1.00 0.00 C ATOM 17 C GLN A 2 -44.129 -12.861 25.501 1.00 0.00 C ATOM 18 O GLN A 2 -43.769 -11.928 26.217 1.00 0.00 O ATOM 19 CB GLN A 2 -46.161 -13.143 26.953 1.00 0.00 C ATOM 20 CG GLN A 2 -47.563 -13.158 26.347 1.00 0.00 C ATOM 21 CD GLN A 2 -48.600 -13.563 27.389 1.00 0.00 C ATOM 22 OE1 GLN A 2 -48.257 -14.185 28.393 1.00 0.00 O ATOM 23 NE2 GLN A 2 -49.879 -13.382 27.054 1.00 0.00 N ATOM 0 H GLN A 2 -44.744 -15.860 26.311 1.00 0.00 H new ATOM 0 HA GLN A 2 -45.748 -14.217 25.148 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -46.166 -13.647 27.920 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -45.841 -12.116 27.130 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -47.804 -12.171 25.952 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -47.594 -13.853 25.508 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -50.116 -12.859 26.211 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -50.619 -13.767 27.641 1.00 0.00 H new ATOM 32 N CYS A 3 -43.483 -13.207 24.384 1.00 0.00 N ATOM 33 CA CYS A 3 -42.369 -12.441 23.877 1.00 0.00 C ATOM 34 C CYS A 3 -42.250 -12.637 22.350 1.00 0.00 C ATOM 35 O CYS A 3 -43.345 -12.628 21.753 1.00 0.00 O ATOM 36 CB CYS A 3 -41.076 -12.842 24.575 1.00 0.00 C ATOM 37 SG CYS A 3 -40.684 -14.613 24.426 1.00 0.00 S ATOM 0 H CYS A 3 -43.724 -14.021 23.818 1.00 0.00 H new ATOM 0 HA CYS A 3 -42.546 -11.385 24.083 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -40.253 -12.260 24.159 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -41.148 -12.582 25.631 1.00 0.00 H new ATOM 0 HG CYS A 3 -39.569 -14.864 25.046 1.00 0.00 H new ATOM 42 N VAL A 4 -41.107 -12.153 21.817 1.00 0.00 N ATOM 43 CA VAL A 4 -41.170 -11.636 20.431 1.00 0.00 C ATOM 44 C VAL A 4 -39.795 -11.139 20.032 1.00 0.00 C ATOM 45 O VAL A 4 -38.937 -10.937 20.892 1.00 0.00 O ATOM 46 CB VAL A 4 -42.248 -10.554 20.428 1.00 0.00 C ATOM 47 CG1 VAL A 4 -41.724 -9.251 19.833 1.00 0.00 C ATOM 48 CG2 VAL A 4 -43.437 -11.038 19.596 1.00 0.00 C ATOM 0 H VAL A 4 -40.199 -12.108 22.279 1.00 0.00 H new ATOM 0 HA VAL A 4 -41.438 -12.392 19.693 1.00 0.00 H new ATOM 0 HB VAL A 4 -42.549 -10.365 21.459 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -42.515 -8.501 19.845 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -40.879 -8.896 20.422 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -41.403 -9.423 18.806 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -44.212 -10.271 19.588 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -43.111 -11.234 18.575 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -43.837 -11.954 20.031 1.00 0.00 H new ATOM 58 N LYS A 5 -39.515 -11.126 18.725 1.00 0.00 N ATOM 59 CA LYS A 5 -38.227 -10.683 18.226 1.00 0.00 C ATOM 60 C LYS A 5 -38.156 -10.887 16.714 1.00 0.00 C ATOM 61 O LYS A 5 -38.233 -12.032 16.263 1.00 0.00 O ATOM 62 CB LYS A 5 -37.114 -11.468 18.920 1.00 0.00 C ATOM 63 CG LYS A 5 -37.500 -12.942 18.994 1.00 0.00 C ATOM 64 CD LYS A 5 -36.495 -13.689 19.867 1.00 0.00 C ATOM 65 CE LYS A 5 -35.678 -14.644 18.998 1.00 0.00 C ATOM 66 NZ LYS A 5 -34.262 -14.639 19.402 1.00 0.00 N ATOM 0 H LYS A 5 -40.170 -11.419 18.000 1.00 0.00 H new ATOM 0 HA LYS A 5 -38.101 -9.622 18.440 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -36.178 -11.353 18.373 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -36.947 -11.074 19.923 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -38.504 -13.046 19.406 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -37.520 -13.374 17.994 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -35.835 -12.981 20.368 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -37.016 -14.245 20.646 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -36.081 -15.653 19.082 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -35.763 -14.353 17.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -33.726 -15.295 18.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -33.875 -13.679 19.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -34.183 -14.940 20.394 1.00 0.00 H new ATOM 80 N LYS A 6 -37.655 -9.869 16.006 1.00 0.00 N ATOM 81 CA LYS A 6 -37.309 -10.007 14.603 1.00 0.00 C ATOM 82 C LYS A 6 -38.576 -10.067 13.755 1.00 0.00 C ATOM 83 O LYS A 6 -39.152 -11.141 13.588 1.00 0.00 O ATOM 84 CB LYS A 6 -36.468 -11.268 14.404 1.00 0.00 C ATOM 85 CG LYS A 6 -35.280 -10.947 13.503 1.00 0.00 C ATOM 86 CD LYS A 6 -34.415 -12.194 13.338 1.00 0.00 C ATOM 87 CE LYS A 6 -33.195 -11.857 12.482 1.00 0.00 C ATOM 88 NZ LYS A 6 -33.562 -11.766 11.059 1.00 0.00 N ATOM 0 H LYS A 6 -37.483 -8.940 16.391 1.00 0.00 H new ATOM 0 HA LYS A 6 -36.726 -9.142 14.287 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -36.118 -11.641 15.367 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -37.074 -12.056 13.958 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -35.630 -10.603 12.530 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -34.691 -10.137 13.934 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -34.098 -12.561 14.314 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -34.992 -12.991 12.870 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -32.764 -10.912 12.812 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -32.429 -12.621 12.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -32.707 -11.604 10.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -34.014 -12.654 10.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -34.225 -10.976 10.921 1.00 0.00 H new ATOM 102 N ASP A 7 -38.826 -8.991 12.995 1.00 0.00 N ATOM 103 CA ASP A 7 -40.044 -8.905 12.206 1.00 0.00 C ATOM 104 C ASP A 7 -41.255 -9.109 13.107 1.00 0.00 C ATOM 105 O ASP A 7 -42.365 -9.294 12.610 1.00 0.00 O ATOM 106 CB ASP A 7 -40.004 -9.963 11.103 1.00 0.00 C ATOM 107 CG ASP A 7 -38.772 -9.782 10.226 1.00 0.00 C ATOM 108 OD1 ASP A 7 -38.453 -8.610 9.933 1.00 0.00 O ATOM 109 OD2 ASP A 7 -38.227 -10.822 9.795 1.00 0.00 O ATOM 0 H ASP A 7 -38.206 -8.185 12.916 1.00 0.00 H new ATOM 0 HA ASP A 7 -40.121 -7.920 11.746 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -39.997 -10.958 11.547 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -40.904 -9.893 10.493 1.00 0.00 H new ATOM 114 N GLU A 8 -41.074 -8.884 14.411 1.00 0.00 N ATOM 115 CA GLU A 8 -42.180 -8.912 15.350 1.00 0.00 C ATOM 116 C GLU A 8 -42.491 -7.492 15.817 1.00 0.00 C ATOM 117 O GLU A 8 -42.159 -6.540 15.110 1.00 0.00 O ATOM 118 CB GLU A 8 -41.822 -9.810 16.531 1.00 0.00 C ATOM 119 CG GLU A 8 -42.080 -11.267 16.153 1.00 0.00 C ATOM 120 CD GLU A 8 -43.435 -11.731 16.671 1.00 0.00 C ATOM 121 OE1 GLU A 8 -44.396 -10.945 16.524 1.00 0.00 O ATOM 122 OE2 GLU A 8 -43.473 -12.841 17.245 1.00 0.00 O ATOM 0 H GLU A 8 -40.168 -8.681 14.833 1.00 0.00 H new ATOM 0 HA GLU A 8 -43.069 -9.316 14.865 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -40.775 -9.673 16.803 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -42.416 -9.538 17.403 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -42.043 -11.378 15.069 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -41.293 -11.899 16.565 1.00 0.00 H new ATOM 129 N LEU A 9 -43.371 -7.378 16.815 1.00 0.00 N ATOM 130 CA LEU A 9 -43.916 -6.089 17.206 1.00 0.00 C ATOM 131 C LEU A 9 -43.093 -5.503 18.347 1.00 0.00 C ATOM 132 O LEU A 9 -42.221 -6.179 18.890 1.00 0.00 O ATOM 133 CB LEU A 9 -45.375 -6.264 17.623 1.00 0.00 C ATOM 134 CG LEU A 9 -46.170 -6.851 16.460 1.00 0.00 C ATOM 135 CD1 LEU A 9 -46.750 -8.202 16.871 1.00 0.00 C ATOM 136 CD2 LEU A 9 -47.306 -5.902 16.090 1.00 0.00 C ATOM 0 H LEU A 9 -43.717 -8.166 17.363 1.00 0.00 H new ATOM 0 HA LEU A 9 -43.871 -5.398 16.364 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -45.440 -6.921 18.490 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -45.798 -5.304 17.918 1.00 0.00 H new ATOM 0 HG LEU A 9 -45.513 -6.983 15.601 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -47.318 -8.622 16.041 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -45.939 -8.881 17.136 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -47.408 -8.069 17.730 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -47.874 -6.321 15.259 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -47.964 -5.769 16.949 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -46.893 -4.937 15.797 1.00 0.00 H new ATOM 148 N CYS A 10 -43.248 -4.197 18.579 1.00 0.00 N ATOM 149 CA CYS A 10 -42.406 -3.486 19.527 1.00 0.00 C ATOM 150 C CYS A 10 -43.211 -3.207 20.796 1.00 0.00 C ATOM 151 O CYS A 10 -43.015 -3.870 21.814 1.00 0.00 O ATOM 152 CB CYS A 10 -41.895 -2.195 18.887 1.00 0.00 C ATOM 153 SG CYS A 10 -42.363 -0.672 19.764 1.00 0.00 S ATOM 0 H CYS A 10 -43.950 -3.616 18.121 1.00 0.00 H new ATOM 0 HA CYS A 10 -41.540 -4.090 19.797 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -40.808 -2.242 18.825 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -42.270 -2.139 17.865 1.00 0.00 H new ATOM 0 HG CYS A 10 -43.583 -0.349 19.452 1.00 0.00 H new ATOM 158 N ILE A 11 -44.318 -2.477 20.619 1.00 0.00 N ATOM 159 CA ILE A 11 -45.224 -2.184 21.713 1.00 0.00 C ATOM 160 C ILE A 11 -46.596 -1.818 21.160 1.00 0.00 C ATOM 161 O ILE A 11 -47.116 -0.742 21.454 1.00 0.00 O ATOM 162 CB ILE A 11 -44.657 -1.045 22.558 1.00 0.00 C ATOM 163 CG1 ILE A 11 -43.234 -1.375 22.990 1.00 0.00 C ATOM 164 CG2 ILE A 11 -45.541 -0.832 23.783 1.00 0.00 C ATOM 165 CD1 ILE A 11 -42.758 -0.363 24.029 1.00 0.00 C ATOM 0 H ILE A 11 -44.600 -2.081 19.722 1.00 0.00 H new ATOM 0 HA ILE A 11 -45.331 -3.065 22.346 1.00 0.00 H new ATOM 0 HB ILE A 11 -44.639 -0.130 21.965 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -43.195 -2.382 23.406 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -42.570 -1.361 22.126 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -45.137 -0.019 24.386 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -46.552 -0.578 23.463 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -45.567 -1.746 24.376 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -41.740 -0.605 24.333 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -42.779 0.638 23.598 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -43.414 -0.398 24.898 1.00 0.00 H new ATOM 177 N PRO A 12 -47.206 -2.727 20.401 1.00 0.00 N ATOM 178 CA PRO A 12 -48.632 -2.606 20.065 1.00 0.00 C ATOM 179 C PRO A 12 -49.414 -2.105 21.264 1.00 0.00 C ATOM 180 O PRO A 12 -49.619 -0.902 21.419 1.00 0.00 O ATOM 181 CB PRO A 12 -49.095 -4.007 19.630 1.00 0.00 C ATOM 182 CG PRO A 12 -47.906 -4.960 19.830 1.00 0.00 C ATOM 183 CD PRO A 12 -46.719 -4.109 20.308 1.00 0.00 C ATOM 0 HA PRO A 12 -48.799 -1.885 19.264 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -49.951 -4.330 20.222 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -49.412 -4.001 18.587 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -48.148 -5.729 20.563 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -47.662 -5.472 18.899 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -46.356 -4.458 21.275 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -45.885 -4.180 19.610 1.00 0.00 H new ATOM 191 N TYR A 13 -49.744 -3.019 22.181 1.00 0.00 N ATOM 192 CA TYR A 13 -50.394 -2.658 23.425 1.00 0.00 C ATOM 193 C TYR A 13 -49.430 -2.848 24.589 1.00 0.00 C ATOM 194 O TYR A 13 -48.961 -1.873 25.172 1.00 0.00 O ATOM 195 CB TYR A 13 -51.643 -3.527 23.613 1.00 0.00 C ATOM 196 CG TYR A 13 -52.832 -3.035 22.819 1.00 0.00 C ATOM 197 CD1 TYR A 13 -52.695 -2.766 21.451 1.00 0.00 C ATOM 198 CD2 TYR A 13 -54.068 -2.849 23.450 1.00 0.00 C ATOM 199 CE1 TYR A 13 -53.796 -2.309 20.714 1.00 0.00 C ATOM 200 CE2 TYR A 13 -55.169 -2.392 22.713 1.00 0.00 C ATOM 201 CZ TYR A 13 -55.033 -2.123 21.345 1.00 0.00 C ATOM 202 OH TYR A 13 -56.104 -1.678 20.628 1.00 0.00 O ATOM 0 H TYR A 13 -49.567 -4.018 22.076 1.00 0.00 H new ATOM 0 HA TYR A 13 -50.691 -1.610 23.393 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -51.414 -4.551 23.317 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -51.905 -3.552 24.671 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -51.742 -2.911 20.965 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -54.173 -3.058 24.504 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -53.691 -2.100 19.660 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -56.122 -2.247 23.200 1.00 0.00 H new ATOM 0 HH TYR A 13 -56.884 -1.605 21.217 1.00 0.00 H new ATOM 212 N TYR A 14 -49.244 -4.102 25.010 1.00 0.00 N ATOM 213 CA TYR A 14 -48.329 -4.414 26.092 1.00 0.00 C ATOM 214 C TYR A 14 -47.349 -5.492 25.643 1.00 0.00 C ATOM 215 O TYR A 14 -47.470 -6.646 26.049 1.00 0.00 O ATOM 216 CB TYR A 14 -49.131 -4.886 27.309 1.00 0.00 C ATOM 217 CG TYR A 14 -49.223 -3.847 28.405 1.00 0.00 C ATOM 218 CD1 TYR A 14 -48.102 -3.072 28.729 1.00 0.00 C ATOM 219 CD2 TYR A 14 -50.428 -3.661 29.093 1.00 0.00 C ATOM 220 CE1 TYR A 14 -48.187 -2.110 29.744 1.00 0.00 C ATOM 221 CE2 TYR A 14 -50.512 -2.699 30.108 1.00 0.00 C ATOM 222 CZ TYR A 14 -49.392 -1.923 30.433 1.00 0.00 C ATOM 223 OH TYR A 14 -49.474 -0.987 31.421 1.00 0.00 O ATOM 0 H TYR A 14 -49.719 -4.913 24.613 1.00 0.00 H new ATOM 0 HA TYR A 14 -47.761 -3.525 26.365 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -50.137 -5.157 26.989 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -48.670 -5.788 27.711 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -47.173 -3.216 28.197 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -51.292 -4.258 28.842 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -47.323 -1.512 29.995 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -51.441 -2.556 30.640 1.00 0.00 H new ATOM 0 HH TYR A 14 -50.380 -0.985 31.796 1.00 0.00 H new ATOM 233 N LEU A 15 -46.283 -5.074 24.956 1.00 0.00 N ATOM 234 CA LEU A 15 -45.276 -6.002 24.474 1.00 0.00 C ATOM 235 C LEU A 15 -43.887 -5.469 24.801 1.00 0.00 C ATOM 236 O LEU A 15 -43.686 -4.259 24.871 1.00 0.00 O ATOM 237 CB LEU A 15 -45.443 -6.189 22.967 1.00 0.00 C ATOM 238 CG LEU A 15 -44.561 -7.342 22.497 1.00 0.00 C ATOM 239 CD1 LEU A 15 -45.145 -8.663 22.990 1.00 0.00 C ATOM 240 CD2 LEU A 15 -44.502 -7.350 20.972 1.00 0.00 C ATOM 0 H LEU A 15 -46.101 -4.097 24.725 1.00 0.00 H new ATOM 0 HA LEU A 15 -45.397 -6.968 24.964 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -46.487 -6.395 22.729 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -45.171 -5.272 22.444 1.00 0.00 H new ATOM 0 HG LEU A 15 -43.555 -7.216 22.899 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -44.515 -9.487 22.654 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -45.187 -8.658 24.079 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -46.151 -8.788 22.589 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -43.872 -8.174 20.637 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -45.507 -7.475 20.570 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -44.085 -6.407 20.619 1.00 0.00 H new ATOM 252 N ASP A 16 -42.938 -6.379 25.030 1.00 0.00 N ATOM 253 CA ASP A 16 -41.570 -5.996 25.326 1.00 0.00 C ATOM 254 C ASP A 16 -40.607 -6.937 24.610 1.00 0.00 C ATOM 255 O ASP A 16 -40.339 -8.033 25.096 1.00 0.00 O ATOM 256 CB ASP A 16 -41.347 -6.045 26.838 1.00 0.00 C ATOM 257 CG ASP A 16 -40.532 -4.845 27.303 1.00 0.00 C ATOM 258 OD1 ASP A 16 -40.936 -3.716 26.951 1.00 0.00 O ATOM 259 OD2 ASP A 16 -39.552 -5.078 28.043 1.00 0.00 O ATOM 0 H ASP A 16 -43.099 -7.386 25.014 1.00 0.00 H new ATOM 0 HA ASP A 16 -41.386 -4.980 24.975 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -42.308 -6.059 27.352 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -40.830 -6.967 27.104 1.00 0.00 H new ATOM 264 N CYS A 17 -40.218 -6.570 23.386 1.00 0.00 N ATOM 265 CA CYS A 17 -39.402 -7.434 22.554 1.00 0.00 C ATOM 266 C CYS A 17 -38.215 -7.954 23.355 1.00 0.00 C ATOM 267 O CYS A 17 -37.975 -7.503 24.473 1.00 0.00 O ATOM 268 CB CYS A 17 -38.923 -6.647 21.329 1.00 0.00 C ATOM 269 SG CYS A 17 -37.334 -7.218 20.664 1.00 0.00 S ATOM 0 H CYS A 17 -40.460 -5.677 22.956 1.00 0.00 H new ATOM 0 HA CYS A 17 -39.991 -8.288 22.220 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -39.679 -6.716 20.547 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -38.836 -5.594 21.597 1.00 0.00 H new ATOM 0 HG CYS A 17 -36.953 -6.423 19.709 1.00 0.00 H new ATOM 274 N CYS A 18 -37.546 -8.982 22.828 1.00 0.00 N ATOM 275 CA CYS A 18 -36.435 -9.606 23.520 1.00 0.00 C ATOM 276 C CYS A 18 -35.123 -9.224 22.846 1.00 0.00 C ATOM 277 O CYS A 18 -35.106 -8.891 21.664 1.00 0.00 O ATOM 278 CB CYS A 18 -36.625 -11.127 23.508 1.00 0.00 C ATOM 279 SG CYS A 18 -37.851 -11.721 24.708 1.00 0.00 S ATOM 0 H CYS A 18 -37.762 -9.395 21.921 1.00 0.00 H new ATOM 0 HA CYS A 18 -36.403 -9.259 24.553 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -36.928 -11.438 22.508 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -35.667 -11.605 23.714 1.00 0.00 H new ATOM 0 HG CYS A 18 -38.261 -12.905 24.360 1.00 0.00 H new ATOM 284 N GLU A 19 -34.033 -9.234 23.615 1.00 0.00 N ATOM 285 CA GLU A 19 -32.739 -8.810 23.111 1.00 0.00 C ATOM 286 C GLU A 19 -32.093 -9.950 22.332 1.00 0.00 C ATOM 287 O GLU A 19 -32.333 -11.116 22.640 1.00 0.00 O ATOM 288 CB GLU A 19 -31.854 -8.385 24.281 1.00 0.00 C ATOM 289 CG GLU A 19 -31.613 -6.878 24.215 1.00 0.00 C ATOM 290 CD GLU A 19 -31.461 -6.293 25.615 1.00 0.00 C ATOM 291 OE1 GLU A 19 -32.217 -6.749 26.500 1.00 0.00 O ATOM 292 OE2 GLU A 19 -30.495 -5.522 25.801 1.00 0.00 O ATOM 0 H GLU A 19 -34.027 -9.533 24.590 1.00 0.00 H new ATOM 0 HA GLU A 19 -32.864 -7.961 22.439 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -32.331 -8.647 25.226 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -30.904 -8.918 24.245 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -30.716 -6.674 23.631 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -32.444 -6.394 23.702 1.00 0.00 H new ATOM 299 N PRO A 20 -31.321 -9.619 21.296 1.00 0.00 N ATOM 300 CA PRO A 20 -30.817 -8.245 21.138 1.00 0.00 C ATOM 301 C PRO A 20 -31.815 -7.414 20.359 1.00 0.00 C ATOM 302 O PRO A 20 -31.762 -6.185 20.389 1.00 0.00 O ATOM 303 CB PRO A 20 -29.474 -8.356 20.399 1.00 0.00 C ATOM 304 CG PRO A 20 -29.234 -9.846 20.112 1.00 0.00 C ATOM 305 CD PRO A 20 -30.430 -10.618 20.687 1.00 0.00 C ATOM 0 HA PRO A 20 -30.679 -7.750 22.099 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -29.497 -7.785 19.471 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -28.666 -7.946 21.006 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -29.142 -10.021 19.040 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -28.304 -10.181 20.570 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -30.947 -11.172 19.903 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -30.101 -11.347 21.428 1.00 0.00 H new ATOM 313 N LEU A 21 -32.641 -8.078 19.544 1.00 0.00 N ATOM 314 CA LEU A 21 -33.608 -7.392 18.707 1.00 0.00 C ATOM 315 C LEU A 21 -34.344 -6.340 19.530 1.00 0.00 C ATOM 316 O LEU A 21 -34.625 -6.569 20.705 1.00 0.00 O ATOM 317 CB LEU A 21 -34.588 -8.411 18.127 1.00 0.00 C ATOM 318 CG LEU A 21 -33.946 -9.112 16.934 1.00 0.00 C ATOM 319 CD1 LEU A 21 -34.537 -10.512 16.788 1.00 0.00 C ATOM 320 CD2 LEU A 21 -34.221 -8.311 15.664 1.00 0.00 C ATOM 0 H LEU A 21 -32.652 -9.094 19.452 1.00 0.00 H new ATOM 0 HA LEU A 21 -33.097 -6.890 17.885 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -34.862 -9.142 18.888 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -35.507 -7.913 17.818 1.00 0.00 H new ATOM 0 HG LEU A 21 -32.870 -9.185 17.092 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -34.079 -11.013 15.936 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -34.342 -11.086 17.694 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -35.613 -10.438 16.630 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -33.762 -8.812 14.811 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -35.297 -8.238 15.506 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -33.800 -7.311 15.767 1.00 0.00 H new ATOM 332 N GLU A 22 -34.433 -5.122 18.989 1.00 0.00 N ATOM 333 CA GLU A 22 -34.980 -3.998 19.726 1.00 0.00 C ATOM 334 C GLU A 22 -36.478 -3.892 19.462 1.00 0.00 C ATOM 335 O GLU A 22 -37.125 -4.900 19.182 1.00 0.00 O ATOM 336 CB GLU A 22 -34.263 -2.718 19.301 1.00 0.00 C ATOM 337 CG GLU A 22 -32.757 -2.898 19.476 1.00 0.00 C ATOM 338 CD GLU A 22 -32.249 -2.087 20.661 1.00 0.00 C ATOM 339 OE1 GLU A 22 -32.374 -2.600 21.794 1.00 0.00 O ATOM 340 OE2 GLU A 22 -31.771 -0.959 20.412 1.00 0.00 O ATOM 0 H GLU A 22 -34.131 -4.897 18.041 1.00 0.00 H new ATOM 0 HA GLU A 22 -34.828 -4.146 20.795 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -34.494 -2.487 18.261 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -34.612 -1.877 19.900 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -32.527 -3.953 19.626 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -32.241 -2.586 18.568 1.00 0.00 H new ATOM 347 N CYS A 23 -37.044 -2.708 19.708 1.00 0.00 N ATOM 348 CA CYS A 23 -38.487 -2.535 19.677 1.00 0.00 C ATOM 349 C CYS A 23 -38.828 -1.056 19.788 1.00 0.00 C ATOM 350 O CYS A 23 -38.612 -0.444 20.831 1.00 0.00 O ATOM 351 CB CYS A 23 -39.107 -3.338 20.824 1.00 0.00 C ATOM 352 SG CYS A 23 -40.455 -2.489 21.695 1.00 0.00 S ATOM 0 H CYS A 23 -36.521 -1.861 19.930 1.00 0.00 H new ATOM 0 HA CYS A 23 -38.893 -2.902 18.735 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -39.484 -4.281 20.428 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -38.325 -3.584 21.543 1.00 0.00 H new ATOM 0 HG CYS A 23 -40.908 -1.521 20.955 1.00 0.00 H new ATOM 357 N LYS A 24 -39.385 -0.489 18.715 1.00 0.00 N ATOM 358 CA LYS A 24 -39.687 0.930 18.674 1.00 0.00 C ATOM 359 C LYS A 24 -40.941 1.166 17.838 1.00 0.00 C ATOM 360 O LYS A 24 -41.115 0.528 16.801 1.00 0.00 O ATOM 361 CB LYS A 24 -38.496 1.683 18.084 1.00 0.00 C ATOM 362 CG LYS A 24 -38.350 3.031 18.784 1.00 0.00 C ATOM 363 CD LYS A 24 -36.870 3.330 19.011 1.00 0.00 C ATOM 364 CE LYS A 24 -36.708 4.785 19.448 1.00 0.00 C ATOM 365 NZ LYS A 24 -35.297 5.201 19.374 1.00 0.00 N ATOM 0 H LYS A 24 -39.633 -0.997 17.866 1.00 0.00 H new ATOM 0 HA LYS A 24 -39.872 1.298 19.683 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -37.585 1.097 18.206 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -38.639 1.831 17.014 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -38.802 3.817 18.180 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -38.879 3.017 19.737 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -36.465 2.663 19.772 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -36.306 3.149 18.096 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -37.315 5.430 18.813 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -37.074 4.906 20.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -35.211 6.193 19.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -34.724 4.598 19.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -34.958 5.106 18.395 1.00 0.00 H new ATOM 379 N LYS A 25 -41.710 2.198 18.196 1.00 0.00 N ATOM 380 CA LYS A 25 -42.815 2.645 17.366 1.00 0.00 C ATOM 381 C LYS A 25 -42.270 3.281 16.092 1.00 0.00 C ATOM 382 O LYS A 25 -41.692 4.364 16.142 1.00 0.00 O ATOM 383 CB LYS A 25 -43.664 3.645 18.149 1.00 0.00 C ATOM 384 CG LYS A 25 -44.805 4.143 17.267 1.00 0.00 C ATOM 385 CD LYS A 25 -45.869 4.804 18.138 1.00 0.00 C ATOM 386 CE LYS A 25 -45.282 6.051 18.798 1.00 0.00 C ATOM 387 NZ LYS A 25 -45.517 7.243 17.966 1.00 0.00 N ATOM 0 H LYS A 25 -41.582 2.734 19.054 1.00 0.00 H new ATOM 0 HA LYS A 25 -43.440 1.796 17.090 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -44.063 3.174 19.047 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -43.049 4.484 18.475 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -44.427 4.854 16.533 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -45.239 3.312 16.712 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -46.735 5.073 17.533 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -46.217 4.106 18.899 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -45.732 6.194 19.781 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -44.212 5.916 18.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -45.110 8.078 18.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -45.067 7.112 17.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -46.540 7.381 17.839 1.00 0.00 H new ATOM 401 N VAL A 26 -42.333 2.540 14.983 1.00 0.00 N ATOM 402 CA VAL A 26 -41.726 2.978 13.739 1.00 0.00 C ATOM 403 C VAL A 26 -42.643 3.982 13.047 1.00 0.00 C ATOM 404 O VAL A 26 -42.154 4.946 12.457 1.00 0.00 O ATOM 405 CB VAL A 26 -41.476 1.766 12.843 1.00 0.00 C ATOM 406 CG1 VAL A 26 -40.737 2.210 11.584 1.00 0.00 C ATOM 407 CG2 VAL A 26 -40.631 0.743 13.597 1.00 0.00 C ATOM 0 H VAL A 26 -42.800 1.635 14.928 1.00 0.00 H new ATOM 0 HA VAL A 26 -40.772 3.465 13.943 1.00 0.00 H new ATOM 0 HB VAL A 26 -42.429 1.315 12.565 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -40.558 1.346 10.944 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -41.341 2.941 11.047 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -39.784 2.660 11.861 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -40.452 -0.122 12.959 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -39.678 1.192 13.875 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -41.159 0.427 14.497 1.00 0.00 H new ATOM 417 N ASN A 27 -43.943 3.899 13.344 1.00 0.00 N ATOM 418 CA ASN A 27 -44.885 4.927 12.937 1.00 0.00 C ATOM 419 C ASN A 27 -45.948 5.101 14.018 1.00 0.00 C ATOM 420 O ASN A 27 -46.064 4.251 14.901 1.00 0.00 O ATOM 421 CB ASN A 27 -45.529 4.525 11.610 1.00 0.00 C ATOM 422 CG ASN A 27 -44.469 4.096 10.603 1.00 0.00 C ATOM 423 OD1 ASN A 27 -43.891 4.936 9.916 1.00 0.00 O ATOM 424 ND2 ASN A 27 -44.141 2.802 10.596 1.00 0.00 N ATOM 0 H ASN A 27 -44.360 3.128 13.865 1.00 0.00 H new ATOM 0 HA ASN A 27 -44.365 5.876 12.803 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -46.233 3.709 11.774 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -46.100 5.362 11.209 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -43.380 2.472 10.002 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -44.651 2.143 11.185 1.00 0.00 H new ATOM 431 N TRP A 28 -46.853 6.061 13.809 1.00 0.00 N ATOM 432 CA TRP A 28 -48.036 6.177 14.644 1.00 0.00 C ATOM 433 C TRP A 28 -49.186 5.388 14.033 1.00 0.00 C ATOM 434 O TRP A 28 -50.309 5.465 14.538 1.00 0.00 O ATOM 435 CB TRP A 28 -48.404 7.658 14.786 1.00 0.00 C ATOM 436 CG TRP A 28 -49.723 7.914 15.450 1.00 0.00 C ATOM 437 CD1 TRP A 28 -49.917 8.079 16.770 1.00 0.00 C ATOM 438 CD2 TRP A 28 -51.042 8.036 14.830 1.00 0.00 C ATOM 439 NE1 TRP A 28 -51.272 8.090 17.034 1.00 0.00 N ATOM 440 CE2 TRP A 28 -52.012 8.111 15.866 1.00 0.00 C ATOM 441 CE3 TRP A 28 -51.517 8.064 13.510 1.00 0.00 C ATOM 442 CZ2 TRP A 28 -53.382 8.219 15.597 1.00 0.00 C ATOM 443 CZ3 TRP A 28 -52.885 8.164 13.225 1.00 0.00 C ATOM 444 CH2 TRP A 28 -53.822 8.248 14.265 1.00 0.00 C ATOM 0 H TRP A 28 -46.784 6.762 13.071 1.00 0.00 H new ATOM 0 HA TRP A 28 -47.833 5.765 15.633 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -47.622 8.160 15.356 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -48.417 8.112 13.795 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -49.136 8.186 17.508 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -51.676 8.083 17.971 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -50.811 8.007 12.694 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -54.093 8.279 16.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -53.220 8.176 12.198 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -54.875 8.334 14.042 1.00 0.00 H new ATOM 455 N TRP A 29 -48.862 4.439 13.149 1.00 0.00 N ATOM 456 CA TRP A 29 -49.832 3.476 12.667 1.00 0.00 C ATOM 457 C TRP A 29 -49.424 2.055 13.021 1.00 0.00 C ATOM 458 O TRP A 29 -50.139 1.116 12.671 1.00 0.00 O ATOM 459 CB TRP A 29 -49.969 3.625 11.144 1.00 0.00 C ATOM 460 CG TRP A 29 -51.061 4.551 10.701 1.00 0.00 C ATOM 461 CD1 TRP A 29 -52.187 4.825 11.382 1.00 0.00 C ATOM 462 CD2 TRP A 29 -51.140 5.325 9.462 1.00 0.00 C ATOM 463 NE1 TRP A 29 -52.857 5.858 10.758 1.00 0.00 N ATOM 464 CE2 TRP A 29 -52.278 6.173 9.543 1.00 0.00 C ATOM 465 CE3 TRP A 29 -50.361 5.415 8.298 1.00 0.00 C ATOM 466 CZ2 TRP A 29 -52.624 7.055 8.512 1.00 0.00 C ATOM 467 CZ3 TRP A 29 -50.691 6.298 7.262 1.00 0.00 C ATOM 468 CH2 TRP A 29 -51.825 7.117 7.362 1.00 0.00 C ATOM 0 H TRP A 29 -47.928 4.325 12.756 1.00 0.00 H new ATOM 0 HA TRP A 29 -50.790 3.672 13.148 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -49.022 3.983 10.741 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -50.148 2.641 10.711 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -52.516 4.317 12.277 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -53.675 6.329 11.144 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -49.487 4.789 8.199 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -53.499 7.682 8.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -50.068 6.348 6.381 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -52.081 7.791 6.558 1.00 0.00 H new ATOM 479 N ASP A 30 -48.253 1.883 13.636 1.00 0.00 N ATOM 480 CA ASP A 30 -47.818 0.569 14.075 1.00 0.00 C ATOM 481 C ASP A 30 -46.437 0.659 14.714 1.00 0.00 C ATOM 482 O ASP A 30 -45.724 1.638 14.496 1.00 0.00 O ATOM 483 CB ASP A 30 -47.793 -0.381 12.876 1.00 0.00 C ATOM 484 CG ASP A 30 -48.497 -1.690 13.210 1.00 0.00 C ATOM 485 OD1 ASP A 30 -49.732 -1.732 13.021 1.00 0.00 O ATOM 486 OD2 ASP A 30 -47.770 -2.659 13.521 1.00 0.00 O ATOM 0 H ASP A 30 -47.596 2.637 13.838 1.00 0.00 H new ATOM 0 HA ASP A 30 -48.514 0.185 14.821 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -48.279 0.091 12.022 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -46.762 -0.581 12.586 1.00 0.00 H new ATOM 491 N HIS A 31 -45.971 -0.462 15.272 1.00 0.00 N ATOM 492 CA HIS A 31 -44.607 -0.568 15.757 1.00 0.00 C ATOM 493 C HIS A 31 -43.978 -1.858 15.238 1.00 0.00 C ATOM 494 O HIS A 31 -44.702 -2.746 14.787 1.00 0.00 O ATOM 495 CB HIS A 31 -44.610 -0.554 17.287 1.00 0.00 C ATOM 496 CG HIS A 31 -45.567 0.462 17.860 1.00 0.00 C ATOM 497 ND1 HIS A 31 -46.908 0.485 17.503 1.00 0.00 N ATOM 498 CD2 HIS A 31 -45.489 1.214 19.015 1.00 0.00 C ATOM 499 CE1 HIS A 31 -47.482 1.479 18.204 1.00 0.00 C ATOM 500 NE2 HIS A 31 -46.698 1.886 19.206 1.00 0.00 N ATOM 0 H HIS A 31 -46.527 -1.308 15.396 1.00 0.00 H new ATOM 0 HA HIS A 31 -44.021 0.277 15.396 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -44.876 -1.545 17.654 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -43.603 -0.341 17.646 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -44.630 1.273 19.667 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -48.454 1.895 17.985 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -46.932 2.544 19.949 1.00 0.00 H new ATOM 508 N LYS A 32 -42.699 -2.065 15.565 1.00 0.00 N ATOM 509 CA LYS A 32 -42.049 -3.340 15.320 1.00 0.00 C ATOM 510 C LYS A 32 -40.591 -3.272 15.758 1.00 0.00 C ATOM 511 O LYS A 32 -40.054 -2.187 15.965 1.00 0.00 O ATOM 512 CB LYS A 32 -42.154 -3.684 13.835 1.00 0.00 C ATOM 513 CG LYS A 32 -41.717 -2.482 13.003 1.00 0.00 C ATOM 514 CD LYS A 32 -41.822 -2.828 11.520 1.00 0.00 C ATOM 515 CE LYS A 32 -41.513 -1.587 10.685 1.00 0.00 C ATOM 516 NZ LYS A 32 -40.130 -1.133 10.910 1.00 0.00 N ATOM 0 H LYS A 32 -42.100 -1.362 15.999 1.00 0.00 H new ATOM 0 HA LYS A 32 -42.542 -4.122 15.898 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -41.528 -4.546 13.605 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -43.179 -3.959 13.586 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -42.343 -1.620 13.232 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -40.692 -2.206 13.252 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -41.125 -3.629 11.272 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -42.823 -3.194 11.291 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -41.660 -1.809 9.628 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -42.209 -0.788 10.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -40.141 -0.204 11.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -39.633 -1.819 11.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -39.638 -1.055 9.997 1.00 0.00 H new ATOM 530 N CYS A 33 -39.960 -4.438 15.912 1.00 0.00 N ATOM 531 CA CYS A 33 -38.556 -4.502 16.271 1.00 0.00 C ATOM 532 C CYS A 33 -37.729 -3.701 15.273 1.00 0.00 C ATOM 533 O CYS A 33 -38.285 -3.024 14.410 1.00 0.00 O ATOM 534 CB CYS A 33 -38.102 -5.966 16.291 1.00 0.00 C ATOM 535 SG CYS A 33 -39.282 -7.088 17.095 1.00 0.00 S ATOM 0 H CYS A 33 -40.406 -5.347 15.792 1.00 0.00 H new ATOM 0 HA CYS A 33 -38.412 -4.073 17.262 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -37.938 -6.300 15.266 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -37.143 -6.032 16.805 1.00 0.00 H new ATOM 0 HG CYS A 33 -40.262 -6.398 17.599 1.00 0.00 H new ATOM 540 N ILE A 34 -36.407 -3.698 15.461 1.00 0.00 N ATOM 541 CA ILE A 34 -35.532 -2.838 14.682 1.00 0.00 C ATOM 542 C ILE A 34 -34.333 -3.639 14.188 1.00 0.00 C ATOM 543 O ILE A 34 -34.205 -3.890 12.992 1.00 0.00 O ATOM 544 CB ILE A 34 -35.081 -1.663 15.547 1.00 0.00 C ATOM 545 CG1 ILE A 34 -36.296 -0.892 16.047 1.00 0.00 C ATOM 546 CG2 ILE A 34 -34.180 -0.741 14.732 1.00 0.00 C ATOM 547 CD1 ILE A 34 -36.955 -1.659 17.191 1.00 0.00 C ATOM 0 H ILE A 34 -35.926 -4.282 16.145 1.00 0.00 H new ATOM 0 HA ILE A 34 -36.067 -2.450 13.815 1.00 0.00 H new ATOM 0 HB ILE A 34 -34.524 -2.042 16.404 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -35.996 0.099 16.386 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -37.008 -0.749 15.234 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -33.860 0.096 15.352 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -33.305 -1.295 14.391 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -34.730 -0.364 13.869 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -37.824 -1.106 17.547 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -37.270 -2.641 16.837 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -36.242 -1.779 18.007 1.00 0.00 H new ATOM 559 N GLY A 35 -33.541 -4.163 15.127 1.00 0.00 N ATOM 560 CA GLY A 35 -32.404 -4.997 14.790 1.00 0.00 C ATOM 561 C GLY A 35 -32.826 -6.076 13.802 1.00 0.00 C ATOM 562 O GLY A 35 -31.917 -6.631 13.147 1.00 0.00 O ATOM 563 OXT GLY A 35 -34.052 -6.289 13.685 1.00 0.00 O ATOM 0 H GLY A 35 -33.674 -4.019 16.128 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -31.610 -4.387 14.359 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -31.999 -5.456 15.692 1.00 0.00 H new TER 567 GLY A 35