USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 270 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 ASN : amide:sc= -1.29 K(o=0.017,f=-7.5!) USER MOD Set 1.2: A 32 GLN : amide:sc= 1.31 K(o=0.017,f=-12!) USER MOD Set 2.1: A 6 ASN : amide:sc= 0.467 K(o=-1.5,f=-8.3!) USER MOD Set 2.2: A 7 ASN : amide:sc= -1.98! C(o=-1.5!,f=-2.3!) USER MOD Set 2.3: A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 CYS N :NH3+ 135:sc= 0.269 (180deg=-0.00623) USER MOD Single : A 2 THR OG1 : rot -31:sc= 0.91 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -3.01! K(o=-3!,f=-0.97) USER MOD Single : A 21 TYR OH : rot 30:sc= 0.634 USER MOD Single : A 22 THR OG1 : rot -44:sc= 0.76 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0292 USER MOD Single : A 34 HIS : no HD1:sc= -0.0234 X(o=-0.023,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.437 -6.360 -3.504 1.00 0.00 N ATOM 2 CA CYS A 1 4.821 -4.995 -3.861 1.00 0.00 C ATOM 3 C CYS A 1 4.630 -3.990 -2.703 1.00 0.00 C ATOM 4 O CYS A 1 4.042 -4.264 -1.656 1.00 0.00 O ATOM 5 CB CYS A 1 3.919 -4.471 -5.008 1.00 0.00 C ATOM 6 SG CYS A 1 3.556 -5.545 -6.425 1.00 0.00 S ATOM 0 H1 CYS A 1 3.870 -6.773 -4.272 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.292 -6.934 -3.358 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.876 -6.345 -2.628 1.00 0.00 H new ATOM 0 HA CYS A 1 5.874 -5.055 -4.137 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.966 -4.180 -4.566 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.380 -3.563 -5.397 1.00 0.00 H new ATOM 12 N THR A 2 5.071 -2.759 -2.968 1.00 0.00 N ATOM 13 CA THR A 2 4.778 -1.537 -2.212 1.00 0.00 C ATOM 14 C THR A 2 5.135 -0.325 -3.085 1.00 0.00 C ATOM 15 O THR A 2 5.956 -0.411 -3.992 1.00 0.00 O ATOM 16 CB THR A 2 5.463 -1.420 -0.841 1.00 0.00 C ATOM 17 OG1 THR A 2 5.539 -2.634 -0.124 1.00 0.00 O ATOM 18 CG2 THR A 2 4.797 -0.400 0.095 1.00 0.00 C ATOM 0 H THR A 2 5.680 -2.576 -3.765 1.00 0.00 H new ATOM 0 HA THR A 2 3.714 -1.576 -1.979 1.00 0.00 H new ATOM 0 HB THR A 2 6.465 -1.090 -1.114 1.00 0.00 H new ATOM 0 HG1 THR A 2 4.770 -3.197 -0.352 1.00 0.00 H new ATOM 0 HG21 THR A 2 5.334 -0.372 1.043 1.00 0.00 H new ATOM 0 HG22 THR A 2 4.822 0.587 -0.366 1.00 0.00 H new ATOM 0 HG23 THR A 2 3.762 -0.691 0.273 1.00 0.00 H new ATOM 26 N ARG A 3 4.529 0.815 -2.778 1.00 0.00 N ATOM 27 CA ARG A 3 4.837 2.137 -3.282 1.00 0.00 C ATOM 28 C ARG A 3 4.737 3.170 -2.131 1.00 0.00 C ATOM 29 O ARG A 3 3.834 4.002 -2.147 1.00 0.00 O ATOM 30 CB ARG A 3 3.854 2.394 -4.445 1.00 0.00 C ATOM 31 CG ARG A 3 4.194 3.632 -5.281 1.00 0.00 C ATOM 32 CD ARG A 3 5.671 3.559 -5.660 1.00 0.00 C ATOM 33 NE ARG A 3 5.975 4.470 -6.777 1.00 0.00 N ATOM 34 CZ ARG A 3 7.124 5.047 -7.065 1.00 0.00 C ATOM 35 NH1 ARG A 3 8.217 4.729 -6.430 1.00 0.00 N ATOM 36 NH2 ARG A 3 7.190 5.969 -7.991 1.00 0.00 N ATOM 0 H ARG A 3 3.751 0.835 -2.119 1.00 0.00 H new ATOM 0 HA ARG A 3 5.856 2.226 -3.659 1.00 0.00 H new ATOM 0 HB2 ARG A 3 3.840 1.520 -5.096 1.00 0.00 H new ATOM 0 HB3 ARG A 3 2.848 2.506 -4.040 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.573 3.669 -6.176 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.991 4.541 -4.715 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.285 3.818 -4.797 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.928 2.537 -5.939 1.00 0.00 H new ATOM 0 HE ARG A 3 5.200 4.680 -7.406 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.193 4.022 -5.695 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.097 5.187 -6.668 1.00 0.00 H new ATOM 0 HH21 ARG A 3 6.348 6.246 -8.496 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.083 6.411 -8.208 1.00 0.00 H new ATOM 50 N PRO A 4 5.623 3.115 -1.109 1.00 0.00 N ATOM 51 CA PRO A 4 5.479 3.878 0.140 1.00 0.00 C ATOM 52 C PRO A 4 6.063 5.305 0.088 1.00 0.00 C ATOM 53 O PRO A 4 5.534 6.211 0.725 1.00 0.00 O ATOM 54 CB PRO A 4 6.194 3.020 1.187 1.00 0.00 C ATOM 55 CG PRO A 4 7.345 2.396 0.398 1.00 0.00 C ATOM 56 CD PRO A 4 6.786 2.233 -1.020 1.00 0.00 C ATOM 0 HA PRO A 4 4.426 4.050 0.362 1.00 0.00 H new ATOM 0 HB2 PRO A 4 6.556 3.621 2.021 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.533 2.260 1.605 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.227 3.036 0.407 1.00 0.00 H new ATOM 0 HG3 PRO A 4 7.643 1.437 0.821 1.00 0.00 H new ATOM 0 HD2 PRO A 4 7.535 2.501 -1.766 1.00 0.00 H new ATOM 0 HD3 PRO A 4 6.504 1.197 -1.209 1.00 0.00 H new ATOM 64 N ASN A 5 7.156 5.490 -0.662 1.00 0.00 N ATOM 65 CA ASN A 5 7.872 6.741 -0.924 1.00 0.00 C ATOM 66 C ASN A 5 6.947 7.870 -1.412 1.00 0.00 C ATOM 67 O ASN A 5 6.581 8.738 -0.622 1.00 0.00 O ATOM 68 CB ASN A 5 9.080 6.528 -1.867 1.00 0.00 C ATOM 69 CG ASN A 5 8.806 5.506 -2.964 1.00 0.00 C ATOM 70 OD1 ASN A 5 8.345 5.854 -4.045 1.00 0.00 O ATOM 71 ND2 ASN A 5 9.017 4.228 -2.689 1.00 0.00 N ATOM 0 H ASN A 5 7.597 4.704 -1.139 1.00 0.00 H new ATOM 0 HA ASN A 5 8.269 7.072 0.036 1.00 0.00 H new ATOM 0 HB2 ASN A 5 9.349 7.480 -2.324 1.00 0.00 H new ATOM 0 HB3 ASN A 5 9.939 6.202 -1.280 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.795 3.514 -3.383 1.00 0.00 H new ATOM 0 HD22 ASN A 5 9.401 3.958 -1.784 1.00 0.00 H new ATOM 78 N ASN A 6 6.570 7.857 -2.705 1.00 0.00 N ATOM 79 CA ASN A 6 5.561 8.772 -3.263 1.00 0.00 C ATOM 80 C ASN A 6 5.741 10.237 -2.755 1.00 0.00 C ATOM 81 O ASN A 6 6.815 10.806 -2.938 1.00 0.00 O ATOM 82 CB ASN A 6 4.168 8.114 -3.153 1.00 0.00 C ATOM 83 CG ASN A 6 3.761 7.820 -1.714 1.00 0.00 C ATOM 84 OD1 ASN A 6 3.542 8.737 -0.943 1.00 0.00 O ATOM 85 ND2 ASN A 6 3.676 6.567 -1.314 1.00 0.00 N ATOM 0 H ASN A 6 6.958 7.210 -3.391 1.00 0.00 H new ATOM 0 HA ASN A 6 5.701 8.923 -4.333 1.00 0.00 H new ATOM 0 HB2 ASN A 6 3.426 8.769 -3.608 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.165 7.185 -3.723 1.00 0.00 H new ATOM 0 HD21 ASN A 6 3.424 6.356 -0.348 1.00 0.00 H new ATOM 0 HD22 ASN A 6 3.862 5.808 -1.970 1.00 0.00 H new ATOM 92 N ASN A 7 4.684 10.876 -2.229 1.00 0.00 N ATOM 93 CA ASN A 7 4.759 12.149 -1.493 1.00 0.00 C ATOM 94 C ASN A 7 5.524 11.874 -0.155 1.00 0.00 C ATOM 95 O ASN A 7 6.749 11.842 -0.182 1.00 0.00 O ATOM 96 CB ASN A 7 3.342 12.800 -1.439 1.00 0.00 C ATOM 97 CG ASN A 7 2.371 12.289 -0.366 1.00 0.00 C ATOM 98 OD1 ASN A 7 1.862 13.064 0.429 1.00 0.00 O ATOM 99 ND2 ASN A 7 2.259 10.985 -0.166 1.00 0.00 N ATOM 0 H ASN A 7 3.733 10.515 -2.305 1.00 0.00 H new ATOM 0 HA ASN A 7 5.347 12.927 -1.979 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.469 13.873 -1.295 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.871 12.663 -2.412 1.00 0.00 H new ATOM 0 HD21 ASN A 7 1.751 10.635 0.646 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.681 10.330 -0.824 1.00 0.00 H new ATOM 106 N THR A 8 4.852 11.714 1.000 1.00 0.00 N ATOM 107 CA THR A 8 5.259 11.146 2.293 1.00 0.00 C ATOM 108 C THR A 8 6.720 11.291 2.739 1.00 0.00 C ATOM 109 O THR A 8 7.058 11.870 3.773 1.00 0.00 O ATOM 110 CB THR A 8 4.795 9.662 2.277 1.00 0.00 C ATOM 111 OG1 THR A 8 3.376 9.642 2.227 1.00 0.00 O ATOM 112 CG2 THR A 8 5.220 8.849 3.500 1.00 0.00 C ATOM 0 H THR A 8 3.881 12.023 1.051 1.00 0.00 H new ATOM 0 HA THR A 8 4.777 11.752 3.060 1.00 0.00 H new ATOM 0 HB THR A 8 5.269 9.204 1.409 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.062 8.714 2.214 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.853 7.827 3.403 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.308 8.839 3.570 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.803 9.300 4.400 1.00 0.00 H new ATOM 120 N ARG A 9 7.578 10.656 1.958 1.00 0.00 N ATOM 121 CA ARG A 9 8.974 10.357 2.156 1.00 0.00 C ATOM 122 C ARG A 9 9.876 11.602 1.980 1.00 0.00 C ATOM 123 O ARG A 9 10.731 11.692 1.103 1.00 0.00 O ATOM 124 CB ARG A 9 9.123 9.169 1.195 1.00 0.00 C ATOM 125 CG ARG A 9 10.486 8.495 1.146 1.00 0.00 C ATOM 126 CD ARG A 9 11.307 9.017 -0.041 1.00 0.00 C ATOM 127 NE ARG A 9 12.618 9.425 0.453 1.00 0.00 N ATOM 128 CZ ARG A 9 13.723 9.633 -0.231 1.00 0.00 C ATOM 129 NH1 ARG A 9 13.724 9.687 -1.539 1.00 0.00 N ATOM 130 NH2 ARG A 9 14.860 9.793 0.393 1.00 0.00 N ATOM 0 H ARG A 9 7.264 10.295 1.057 1.00 0.00 H new ATOM 0 HA ARG A 9 9.304 10.085 3.159 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.382 8.417 1.466 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.877 9.512 0.190 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.023 8.681 2.076 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.361 7.416 1.061 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.412 8.242 -0.800 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.800 9.859 -0.512 1.00 0.00 H new ATOM 0 HE ARG A 9 12.687 9.568 1.461 1.00 0.00 H new ATOM 0 HH11 ARG A 9 12.852 9.566 -2.055 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.596 9.850 -2.042 1.00 0.00 H new ATOM 0 HH21 ARG A 9 14.892 9.757 1.412 1.00 0.00 H new ATOM 0 HH22 ARG A 9 15.715 9.954 -0.139 1.00 0.00 H new ATOM 144 N LYS A 10 9.674 12.578 2.875 1.00 0.00 N ATOM 145 CA LYS A 10 10.420 13.839 2.969 1.00 0.00 C ATOM 146 C LYS A 10 11.961 13.677 3.030 1.00 0.00 C ATOM 147 O LYS A 10 12.479 12.696 3.560 1.00 0.00 O ATOM 148 CB LYS A 10 9.883 14.645 4.168 1.00 0.00 C ATOM 149 CG LYS A 10 10.175 13.971 5.524 1.00 0.00 C ATOM 150 CD LYS A 10 9.376 14.601 6.681 1.00 0.00 C ATOM 151 CE LYS A 10 9.762 16.069 6.929 1.00 0.00 C ATOM 152 NZ LYS A 10 9.044 16.625 8.099 1.00 0.00 N ATOM 0 H LYS A 10 8.949 12.505 3.589 1.00 0.00 H new ATOM 0 HA LYS A 10 10.251 14.383 2.039 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.328 15.640 4.159 1.00 0.00 H new ATOM 0 HB3 LYS A 10 8.807 14.777 4.058 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.936 12.910 5.457 1.00 0.00 H new ATOM 0 HG3 LYS A 10 11.241 14.045 5.741 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.311 14.541 6.458 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.544 14.025 7.591 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.837 16.142 7.092 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.533 16.662 6.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.326 17.616 8.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.019 16.577 7.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.283 16.073 8.947 1.00 0.00 H new ATOM 166 N SER A 11 12.694 14.670 2.500 1.00 0.00 N ATOM 167 CA SER A 11 14.156 14.662 2.311 1.00 0.00 C ATOM 168 C SER A 11 14.596 13.624 1.259 1.00 0.00 C ATOM 169 O SER A 11 15.292 12.651 1.537 1.00 0.00 O ATOM 170 CB SER A 11 14.893 14.517 3.654 1.00 0.00 C ATOM 171 OG SER A 11 16.242 14.911 3.480 1.00 0.00 O ATOM 0 H SER A 11 12.266 15.538 2.177 1.00 0.00 H new ATOM 0 HA SER A 11 14.445 15.631 1.905 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.415 15.134 4.415 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.843 13.485 4.002 1.00 0.00 H new ATOM 0 HG SER A 11 16.721 14.824 4.331 1.00 0.00 H new ATOM 177 N ILE A 12 14.156 13.855 0.017 1.00 0.00 N ATOM 178 CA ILE A 12 14.237 12.918 -1.110 1.00 0.00 C ATOM 179 C ILE A 12 15.648 12.514 -1.563 1.00 0.00 C ATOM 180 O ILE A 12 15.876 11.355 -1.934 1.00 0.00 O ATOM 181 CB ILE A 12 13.325 13.417 -2.245 1.00 0.00 C ATOM 182 CG1 ILE A 12 11.841 13.330 -1.813 1.00 0.00 C ATOM 183 CG2 ILE A 12 13.548 12.689 -3.581 1.00 0.00 C ATOM 184 CD1 ILE A 12 10.873 14.028 -2.778 1.00 0.00 C ATOM 0 H ILE A 12 13.715 14.738 -0.242 1.00 0.00 H new ATOM 0 HA ILE A 12 13.866 11.959 -0.747 1.00 0.00 H new ATOM 0 HB ILE A 12 13.594 14.458 -2.425 1.00 0.00 H new ATOM 0 HG12 ILE A 12 11.559 12.281 -1.726 1.00 0.00 H new ATOM 0 HG13 ILE A 12 11.734 13.772 -0.823 1.00 0.00 H new ATOM 0 HG21 ILE A 12 12.871 13.094 -4.333 1.00 0.00 H new ATOM 0 HG22 ILE A 12 14.579 12.832 -3.906 1.00 0.00 H new ATOM 0 HG23 ILE A 12 13.353 11.624 -3.452 1.00 0.00 H new ATOM 0 HD11 ILE A 12 9.853 13.924 -2.408 1.00 0.00 H new ATOM 0 HD12 ILE A 12 11.128 15.085 -2.848 1.00 0.00 H new ATOM 0 HD13 ILE A 12 10.950 13.571 -3.764 1.00 0.00 H new ATOM 196 N HIS A 13 16.532 13.507 -1.552 1.00 0.00 N ATOM 197 CA HIS A 13 17.875 13.591 -2.093 1.00 0.00 C ATOM 198 C HIS A 13 19.010 12.918 -1.284 1.00 0.00 C ATOM 199 O HIS A 13 19.345 11.755 -1.504 1.00 0.00 O ATOM 200 CB HIS A 13 18.122 15.099 -2.331 1.00 0.00 C ATOM 201 CG HIS A 13 17.837 16.081 -1.201 1.00 0.00 C ATOM 202 ND1 HIS A 13 17.991 17.449 -1.379 1.00 0.00 N ATOM 203 CD2 HIS A 13 17.404 15.941 0.103 1.00 0.00 C ATOM 204 CE1 HIS A 13 17.646 18.052 -0.230 1.00 0.00 C ATOM 205 NE2 HIS A 13 17.273 17.184 0.710 1.00 0.00 N ATOM 0 H HIS A 13 16.283 14.387 -1.101 1.00 0.00 H new ATOM 0 HA HIS A 13 17.916 12.997 -3.006 1.00 0.00 H new ATOM 0 HB2 HIS A 13 19.167 15.220 -2.617 1.00 0.00 H new ATOM 0 HB3 HIS A 13 17.520 15.400 -3.188 1.00 0.00 H new ATOM 0 HD2 HIS A 13 17.196 14.997 0.584 1.00 0.00 H new ATOM 0 HE1 HIS A 13 17.668 19.122 -0.084 1.00 0.00 H new ATOM 0 HE2 HIS A 13 16.962 17.386 1.660 1.00 0.00 H new ATOM 214 N ILE A 14 19.658 13.696 -0.410 1.00 0.00 N ATOM 215 CA ILE A 14 20.917 13.374 0.277 1.00 0.00 C ATOM 216 C ILE A 14 22.047 13.288 -0.785 1.00 0.00 C ATOM 217 O ILE A 14 22.159 14.185 -1.619 1.00 0.00 O ATOM 218 CB ILE A 14 20.806 12.174 1.263 1.00 0.00 C ATOM 219 CG1 ILE A 14 19.452 12.061 2.000 1.00 0.00 C ATOM 220 CG2 ILE A 14 21.951 12.228 2.295 1.00 0.00 C ATOM 221 CD1 ILE A 14 19.092 13.271 2.869 1.00 0.00 C ATOM 0 H ILE A 14 19.301 14.615 -0.148 1.00 0.00 H new ATOM 0 HA ILE A 14 21.182 14.178 0.963 1.00 0.00 H new ATOM 0 HB ILE A 14 20.882 11.283 0.640 1.00 0.00 H new ATOM 0 HG12 ILE A 14 18.663 11.914 1.262 1.00 0.00 H new ATOM 0 HG13 ILE A 14 19.470 11.171 2.630 1.00 0.00 H new ATOM 0 HG21 ILE A 14 21.864 11.384 2.980 1.00 0.00 H new ATOM 0 HG22 ILE A 14 22.909 12.178 1.778 1.00 0.00 H new ATOM 0 HG23 ILE A 14 21.890 13.160 2.858 1.00 0.00 H new ATOM 0 HD11 ILE A 14 18.127 13.102 3.346 1.00 0.00 H new ATOM 0 HD12 ILE A 14 19.856 13.410 3.634 1.00 0.00 H new ATOM 0 HD13 ILE A 14 19.037 14.163 2.245 1.00 0.00 H new ATOM 233 N GLY A 15 22.897 12.253 -0.778 1.00 0.00 N ATOM 234 CA GLY A 15 23.894 12.023 -1.831 1.00 0.00 C ATOM 235 C GLY A 15 25.031 11.109 -1.361 1.00 0.00 C ATOM 236 O GLY A 15 24.950 9.901 -1.571 1.00 0.00 O ATOM 0 H GLY A 15 22.912 11.550 -0.040 1.00 0.00 H new ATOM 0 HA2 GLY A 15 23.407 11.578 -2.699 1.00 0.00 H new ATOM 0 HA3 GLY A 15 24.308 12.979 -2.153 1.00 0.00 H new ATOM 240 N PRO A 16 26.062 11.646 -0.677 1.00 0.00 N ATOM 241 CA PRO A 16 27.099 10.841 -0.026 1.00 0.00 C ATOM 242 C PRO A 16 26.519 9.941 1.079 1.00 0.00 C ATOM 243 O PRO A 16 26.845 8.762 1.193 1.00 0.00 O ATOM 244 CB PRO A 16 28.130 11.853 0.493 1.00 0.00 C ATOM 245 CG PRO A 16 27.297 13.114 0.736 1.00 0.00 C ATOM 246 CD PRO A 16 26.248 13.061 -0.378 1.00 0.00 C ATOM 0 HA PRO A 16 27.565 10.138 -0.716 1.00 0.00 H new ATOM 0 HB2 PRO A 16 28.609 11.505 1.408 1.00 0.00 H new ATOM 0 HB3 PRO A 16 28.922 12.029 -0.235 1.00 0.00 H new ATOM 0 HG2 PRO A 16 26.836 13.108 1.724 1.00 0.00 H new ATOM 0 HG3 PRO A 16 27.905 14.016 0.674 1.00 0.00 H new ATOM 0 HD2 PRO A 16 25.313 13.520 -0.057 1.00 0.00 H new ATOM 0 HD3 PRO A 16 26.585 13.607 -1.259 1.00 0.00 H new ATOM 254 N GLY A 17 25.569 10.490 1.834 1.00 0.00 N ATOM 255 CA GLY A 17 24.755 9.815 2.847 1.00 0.00 C ATOM 256 C GLY A 17 23.701 8.867 2.251 1.00 0.00 C ATOM 257 O GLY A 17 22.531 8.896 2.633 1.00 0.00 O ATOM 0 H GLY A 17 25.332 11.478 1.751 1.00 0.00 H new ATOM 0 HA2 GLY A 17 25.409 9.248 3.510 1.00 0.00 H new ATOM 0 HA3 GLY A 17 24.254 10.565 3.459 1.00 0.00 H new ATOM 261 N ARG A 18 24.125 8.003 1.320 1.00 0.00 N ATOM 262 CA ARG A 18 23.311 6.956 0.684 1.00 0.00 C ATOM 263 C ARG A 18 22.451 6.199 1.718 1.00 0.00 C ATOM 264 O ARG A 18 21.233 6.103 1.605 1.00 0.00 O ATOM 265 CB ARG A 18 24.221 5.988 -0.106 1.00 0.00 C ATOM 266 CG ARG A 18 25.000 6.637 -1.267 1.00 0.00 C ATOM 267 CD ARG A 18 24.122 7.023 -2.467 1.00 0.00 C ATOM 268 NE ARG A 18 23.697 5.829 -3.219 1.00 0.00 N ATOM 269 CZ ARG A 18 22.955 5.753 -4.309 1.00 0.00 C ATOM 270 NH1 ARG A 18 22.277 6.785 -4.759 1.00 0.00 N ATOM 271 NH2 ARG A 18 22.905 4.598 -4.939 1.00 0.00 N ATOM 0 H ARG A 18 25.084 8.014 0.974 1.00 0.00 H new ATOM 0 HA ARG A 18 22.622 7.433 -0.013 1.00 0.00 H new ATOM 0 HB2 ARG A 18 24.934 5.537 0.584 1.00 0.00 H new ATOM 0 HB3 ARG A 18 23.608 5.180 -0.505 1.00 0.00 H new ATOM 0 HG2 ARG A 18 25.506 7.529 -0.898 1.00 0.00 H new ATOM 0 HG3 ARG A 18 25.774 5.947 -1.603 1.00 0.00 H new ATOM 0 HD2 ARG A 18 23.245 7.569 -2.119 1.00 0.00 H new ATOM 0 HD3 ARG A 18 24.675 7.694 -3.125 1.00 0.00 H new ATOM 0 HE ARG A 18 24.021 4.937 -2.846 1.00 0.00 H new ATOM 0 HH11 ARG A 18 22.315 7.676 -4.263 1.00 0.00 H new ATOM 0 HH12 ARG A 18 21.713 6.695 -5.604 1.00 0.00 H new ATOM 0 HH21 ARG A 18 23.429 3.799 -4.582 1.00 0.00 H new ATOM 0 HH22 ARG A 18 22.342 4.502 -5.784 1.00 0.00 H new ATOM 285 N ALA A 19 23.080 5.729 2.796 1.00 0.00 N ATOM 286 CA ALA A 19 22.425 5.002 3.886 1.00 0.00 C ATOM 287 C ALA A 19 21.577 5.871 4.853 1.00 0.00 C ATOM 288 O ALA A 19 21.161 5.385 5.902 1.00 0.00 O ATOM 289 CB ALA A 19 23.515 4.215 4.612 1.00 0.00 C ATOM 0 H ALA A 19 24.083 5.846 2.940 1.00 0.00 H new ATOM 0 HA ALA A 19 21.674 4.341 3.453 1.00 0.00 H new ATOM 0 HB1 ALA A 19 23.072 3.655 5.436 1.00 0.00 H new ATOM 0 HB2 ALA A 19 23.989 3.523 3.916 1.00 0.00 H new ATOM 0 HB3 ALA A 19 24.263 4.905 5.003 1.00 0.00 H new ATOM 295 N PHE A 20 21.275 7.130 4.498 1.00 0.00 N ATOM 296 CA PHE A 20 20.321 8.020 5.162 1.00 0.00 C ATOM 297 C PHE A 20 19.085 8.237 4.261 1.00 0.00 C ATOM 298 O PHE A 20 18.176 8.970 4.639 1.00 0.00 O ATOM 299 CB PHE A 20 20.976 9.381 5.489 1.00 0.00 C ATOM 300 CG PHE A 20 22.366 9.397 6.109 1.00 0.00 C ATOM 301 CD1 PHE A 20 22.851 8.309 6.870 1.00 0.00 C ATOM 302 CD2 PHE A 20 23.195 10.523 5.902 1.00 0.00 C ATOM 303 CE1 PHE A 20 24.198 8.285 7.291 1.00 0.00 C ATOM 304 CE2 PHE A 20 24.538 10.508 6.334 1.00 0.00 C ATOM 305 CZ PHE A 20 25.046 9.375 7.000 1.00 0.00 C ATOM 0 H PHE A 20 21.717 7.575 3.694 1.00 0.00 H new ATOM 0 HA PHE A 20 20.009 7.552 6.096 1.00 0.00 H new ATOM 0 HB2 PHE A 20 21.021 9.956 4.564 1.00 0.00 H new ATOM 0 HB3 PHE A 20 20.307 9.915 6.164 1.00 0.00 H new ATOM 0 HD1 PHE A 20 22.190 7.495 7.130 1.00 0.00 H new ATOM 0 HD2 PHE A 20 22.798 11.399 5.411 1.00 0.00 H new ATOM 0 HE1 PHE A 20 24.579 7.434 7.835 1.00 0.00 H new ATOM 0 HE2 PHE A 20 25.174 11.362 6.155 1.00 0.00 H new ATOM 0 HZ PHE A 20 26.086 9.341 7.288 1.00 0.00 H new ATOM 315 N TYR A 21 19.026 7.587 3.085 1.00 0.00 N ATOM 316 CA TYR A 21 17.999 7.700 2.044 1.00 0.00 C ATOM 317 C TYR A 21 16.550 7.506 2.451 1.00 0.00 C ATOM 318 O TYR A 21 15.691 7.555 1.583 1.00 0.00 O ATOM 319 CB TYR A 21 18.313 6.670 0.946 1.00 0.00 C ATOM 320 CG TYR A 21 19.166 7.202 -0.163 1.00 0.00 C ATOM 321 CD1 TYR A 21 19.976 8.354 0.013 1.00 0.00 C ATOM 322 CD2 TYR A 21 19.130 6.566 -1.424 1.00 0.00 C ATOM 323 CE1 TYR A 21 20.644 8.923 -1.085 1.00 0.00 C ATOM 324 CE2 TYR A 21 19.805 7.137 -2.520 1.00 0.00 C ATOM 325 CZ TYR A 21 20.558 8.310 -2.339 1.00 0.00 C ATOM 326 OH TYR A 21 21.277 8.815 -3.384 1.00 0.00 O ATOM 0 H TYR A 21 19.751 6.920 2.822 1.00 0.00 H new ATOM 0 HA TYR A 21 18.059 8.742 1.730 1.00 0.00 H new ATOM 0 HB2 TYR A 21 18.815 5.814 1.398 1.00 0.00 H new ATOM 0 HB3 TYR A 21 17.376 6.305 0.526 1.00 0.00 H new ATOM 0 HD1 TYR A 21 20.079 8.795 0.994 1.00 0.00 H new ATOM 0 HD2 TYR A 21 18.585 5.642 -1.547 1.00 0.00 H new ATOM 0 HE1 TYR A 21 21.220 9.828 -0.961 1.00 0.00 H new ATOM 0 HE2 TYR A 21 19.744 6.676 -3.495 1.00 0.00 H new ATOM 0 HH TYR A 21 22.097 9.231 -3.046 1.00 0.00 H new ATOM 336 N THR A 22 16.259 7.261 3.720 1.00 0.00 N ATOM 337 CA THR A 22 14.893 7.013 4.180 1.00 0.00 C ATOM 338 C THR A 22 14.361 5.665 3.664 1.00 0.00 C ATOM 339 O THR A 22 14.295 5.405 2.466 1.00 0.00 O ATOM 340 CB THR A 22 13.925 8.190 3.882 1.00 0.00 C ATOM 341 OG1 THR A 22 13.333 8.131 2.601 1.00 0.00 O ATOM 342 CG2 THR A 22 14.563 9.579 4.029 1.00 0.00 C ATOM 0 H THR A 22 16.959 7.228 4.461 1.00 0.00 H new ATOM 0 HA THR A 22 14.939 6.947 5.267 1.00 0.00 H new ATOM 0 HB THR A 22 13.159 8.061 4.647 1.00 0.00 H new ATOM 0 HG1 THR A 22 14.015 7.900 1.936 1.00 0.00 H new ATOM 0 HG21 THR A 22 13.822 10.346 3.804 1.00 0.00 H new ATOM 0 HG22 THR A 22 14.921 9.709 5.050 1.00 0.00 H new ATOM 0 HG23 THR A 22 15.400 9.670 3.337 1.00 0.00 H new ATOM 350 N THR A 23 13.914 4.815 4.583 1.00 0.00 N ATOM 351 CA THR A 23 13.416 3.446 4.349 1.00 0.00 C ATOM 352 C THR A 23 12.366 3.423 3.238 1.00 0.00 C ATOM 353 O THR A 23 12.524 2.724 2.239 1.00 0.00 O ATOM 354 CB THR A 23 12.782 2.897 5.636 1.00 0.00 C ATOM 355 OG1 THR A 23 11.971 3.880 6.253 1.00 0.00 O ATOM 356 CG2 THR A 23 13.886 2.436 6.594 1.00 0.00 C ATOM 0 H THR A 23 13.884 5.069 5.570 1.00 0.00 H new ATOM 0 HA THR A 23 14.263 2.829 4.049 1.00 0.00 H new ATOM 0 HB THR A 23 12.148 2.047 5.384 1.00 0.00 H new ATOM 0 HG1 THR A 23 11.575 3.511 7.070 1.00 0.00 H new ATOM 0 HG21 THR A 23 13.436 2.046 7.507 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.477 1.653 6.118 1.00 0.00 H new ATOM 0 HG23 THR A 23 14.531 3.280 6.839 1.00 0.00 H new ATOM 364 N GLY A 24 11.324 4.236 3.386 1.00 0.00 N ATOM 365 CA GLY A 24 10.360 4.550 2.321 1.00 0.00 C ATOM 366 C GLY A 24 10.976 4.625 0.898 1.00 0.00 C ATOM 367 O GLY A 24 10.328 4.218 -0.067 1.00 0.00 O ATOM 0 H GLY A 24 11.117 4.708 4.266 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.575 3.794 2.324 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.884 5.504 2.548 1.00 0.00 H new ATOM 371 N GLU A 25 12.208 5.152 0.749 1.00 0.00 N ATOM 372 CA GLU A 25 13.006 5.062 -0.486 1.00 0.00 C ATOM 373 C GLU A 25 13.660 3.683 -0.652 1.00 0.00 C ATOM 374 O GLU A 25 13.281 2.905 -1.516 1.00 0.00 O ATOM 375 CB GLU A 25 14.090 6.151 -0.523 1.00 0.00 C ATOM 376 CG GLU A 25 14.516 6.499 -1.967 1.00 0.00 C ATOM 377 CD GLU A 25 15.812 7.312 -2.106 1.00 0.00 C ATOM 378 OE1 GLU A 25 16.107 8.212 -1.324 1.00 0.00 O ATOM 379 OE2 GLU A 25 16.596 7.011 -3.167 1.00 0.00 O ATOM 0 H GLU A 25 12.682 5.660 1.496 1.00 0.00 H new ATOM 0 HA GLU A 25 12.314 5.213 -1.315 1.00 0.00 H new ATOM 0 HB2 GLU A 25 13.718 7.049 -0.029 1.00 0.00 H new ATOM 0 HB3 GLU A 25 14.961 5.815 0.040 1.00 0.00 H new ATOM 0 HG2 GLU A 25 14.631 5.570 -2.525 1.00 0.00 H new ATOM 0 HG3 GLU A 25 13.707 7.057 -2.439 1.00 0.00 H new ATOM 387 N ILE A 26 14.680 3.413 0.173 1.00 0.00 N ATOM 388 CA ILE A 26 15.612 2.280 0.085 1.00 0.00 C ATOM 389 C ILE A 26 14.888 0.921 0.179 1.00 0.00 C ATOM 390 O ILE A 26 14.983 0.051 -0.686 1.00 0.00 O ATOM 391 CB ILE A 26 16.743 2.393 1.159 1.00 0.00 C ATOM 392 CG1 ILE A 26 16.627 3.570 2.146 1.00 0.00 C ATOM 393 CG2 ILE A 26 18.122 2.405 0.494 1.00 0.00 C ATOM 394 CD1 ILE A 26 17.667 3.621 3.272 1.00 0.00 C ATOM 0 H ILE A 26 14.890 4.016 0.968 1.00 0.00 H new ATOM 0 HA ILE A 26 16.076 2.326 -0.900 1.00 0.00 H new ATOM 0 HB ILE A 26 16.613 1.501 1.772 1.00 0.00 H new ATOM 0 HG12 ILE A 26 16.691 4.499 1.579 1.00 0.00 H new ATOM 0 HG13 ILE A 26 15.635 3.540 2.598 1.00 0.00 H new ATOM 0 HG21 ILE A 26 18.894 2.484 1.259 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.262 1.482 -0.069 1.00 0.00 H new ATOM 0 HG23 ILE A 26 18.192 3.257 -0.182 1.00 0.00 H new ATOM 0 HD11 ILE A 26 17.481 4.493 3.900 1.00 0.00 H new ATOM 0 HD12 ILE A 26 17.594 2.717 3.876 1.00 0.00 H new ATOM 0 HD13 ILE A 26 18.666 3.690 2.842 1.00 0.00 H new ATOM 406 N ILE A 27 14.116 0.778 1.252 1.00 0.00 N ATOM 407 CA ILE A 27 13.252 -0.363 1.545 1.00 0.00 C ATOM 408 C ILE A 27 12.017 -0.317 0.627 1.00 0.00 C ATOM 409 O ILE A 27 11.584 -1.359 0.136 1.00 0.00 O ATOM 410 CB ILE A 27 12.923 -0.439 3.054 1.00 0.00 C ATOM 411 CG1 ILE A 27 14.115 -0.932 3.910 1.00 0.00 C ATOM 412 CG2 ILE A 27 11.745 -1.390 3.334 1.00 0.00 C ATOM 413 CD1 ILE A 27 15.438 -0.181 3.707 1.00 0.00 C ATOM 0 H ILE A 27 14.073 1.492 1.979 1.00 0.00 H new ATOM 0 HA ILE A 27 13.771 -1.296 1.326 1.00 0.00 H new ATOM 0 HB ILE A 27 12.672 0.585 3.332 1.00 0.00 H new ATOM 0 HG12 ILE A 27 13.837 -0.862 4.961 1.00 0.00 H new ATOM 0 HG13 ILE A 27 14.281 -1.987 3.694 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.545 -1.416 4.405 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.859 -1.036 2.808 1.00 0.00 H new ATOM 0 HG23 ILE A 27 11.996 -2.392 2.988 1.00 0.00 H new ATOM 0 HD11 ILE A 27 16.203 -0.609 4.355 1.00 0.00 H new ATOM 0 HD12 ILE A 27 15.752 -0.271 2.667 1.00 0.00 H new ATOM 0 HD13 ILE A 27 15.300 0.872 3.954 1.00 0.00 H new ATOM 425 N GLY A 28 11.480 0.878 0.320 1.00 0.00 N ATOM 426 CA GLY A 28 10.463 1.010 -0.731 1.00 0.00 C ATOM 427 C GLY A 28 10.911 0.392 -2.064 1.00 0.00 C ATOM 428 O GLY A 28 10.140 -0.314 -2.705 1.00 0.00 O ATOM 0 H GLY A 28 11.731 1.753 0.780 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.541 0.529 -0.403 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.236 2.065 -0.882 1.00 0.00 H new ATOM 432 N ASP A 29 12.176 0.610 -2.447 1.00 0.00 N ATOM 433 CA ASP A 29 12.855 0.000 -3.585 1.00 0.00 C ATOM 434 C ASP A 29 12.902 -1.523 -3.486 1.00 0.00 C ATOM 435 O ASP A 29 12.461 -2.233 -4.386 1.00 0.00 O ATOM 436 CB ASP A 29 14.275 0.587 -3.735 1.00 0.00 C ATOM 437 CG ASP A 29 14.716 0.699 -5.190 1.00 0.00 C ATOM 438 OD1 ASP A 29 15.672 0.055 -5.600 1.00 0.00 O ATOM 439 OD2 ASP A 29 14.007 1.536 -5.982 1.00 0.00 O ATOM 0 H ASP A 29 12.782 1.254 -1.939 1.00 0.00 H new ATOM 0 HA ASP A 29 12.276 0.238 -4.477 1.00 0.00 H new ATOM 0 HB2 ASP A 29 14.306 1.574 -3.273 1.00 0.00 H new ATOM 0 HB3 ASP A 29 14.982 -0.041 -3.193 1.00 0.00 H new ATOM 445 N ILE A 30 13.423 -2.012 -2.361 1.00 0.00 N ATOM 446 CA ILE A 30 13.462 -3.445 -2.066 1.00 0.00 C ATOM 447 C ILE A 30 12.067 -4.107 -2.199 1.00 0.00 C ATOM 448 O ILE A 30 11.929 -5.149 -2.834 1.00 0.00 O ATOM 449 CB ILE A 30 14.126 -3.636 -0.690 1.00 0.00 C ATOM 450 CG1 ILE A 30 15.638 -3.329 -0.787 1.00 0.00 C ATOM 451 CG2 ILE A 30 13.901 -5.042 -0.106 1.00 0.00 C ATOM 452 CD1 ILE A 30 16.341 -3.234 0.575 1.00 0.00 C ATOM 0 H ILE A 30 13.829 -1.428 -1.630 1.00 0.00 H new ATOM 0 HA ILE A 30 14.067 -3.968 -2.807 1.00 0.00 H new ATOM 0 HB ILE A 30 13.650 -2.934 -0.005 1.00 0.00 H new ATOM 0 HG12 ILE A 30 16.120 -4.106 -1.380 1.00 0.00 H new ATOM 0 HG13 ILE A 30 15.775 -2.389 -1.322 1.00 0.00 H new ATOM 0 HG21 ILE A 30 14.392 -5.116 0.864 1.00 0.00 H new ATOM 0 HG22 ILE A 30 12.832 -5.219 0.014 1.00 0.00 H new ATOM 0 HG23 ILE A 30 14.319 -5.788 -0.782 1.00 0.00 H new ATOM 0 HD11 ILE A 30 17.398 -3.017 0.424 1.00 0.00 H new ATOM 0 HD12 ILE A 30 15.887 -2.437 1.164 1.00 0.00 H new ATOM 0 HD13 ILE A 30 16.237 -4.181 1.105 1.00 0.00 H new ATOM 464 N ARG A 31 11.016 -3.479 -1.655 1.00 0.00 N ATOM 465 CA ARG A 31 9.620 -3.892 -1.823 1.00 0.00 C ATOM 466 C ARG A 31 9.150 -3.825 -3.291 1.00 0.00 C ATOM 467 O ARG A 31 8.623 -4.799 -3.827 1.00 0.00 O ATOM 468 CB ARG A 31 8.716 -3.049 -0.905 1.00 0.00 C ATOM 469 CG ARG A 31 8.505 -3.641 0.498 1.00 0.00 C ATOM 470 CD ARG A 31 9.798 -4.143 1.155 1.00 0.00 C ATOM 471 NE ARG A 31 9.688 -4.165 2.622 1.00 0.00 N ATOM 472 CZ ARG A 31 8.976 -4.964 3.394 1.00 0.00 C ATOM 473 NH1 ARG A 31 8.233 -5.901 2.857 1.00 0.00 N ATOM 474 NH2 ARG A 31 9.025 -4.798 4.698 1.00 0.00 N ATOM 0 H ARG A 31 11.118 -2.649 -1.071 1.00 0.00 H new ATOM 0 HA ARG A 31 9.547 -4.940 -1.534 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.149 -2.054 -0.804 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.745 -2.928 -1.384 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.053 -2.884 1.138 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.797 -4.467 0.432 1.00 0.00 H new ATOM 0 HD2 ARG A 31 10.026 -5.145 0.792 1.00 0.00 H new ATOM 0 HD3 ARG A 31 10.629 -3.501 0.862 1.00 0.00 H new ATOM 0 HE ARG A 31 10.241 -3.462 3.112 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.206 -6.012 1.843 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.682 -6.519 3.453 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.607 -4.061 5.097 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.481 -5.406 5.310 1.00 0.00 H new ATOM 488 N GLN A 32 9.351 -2.677 -3.950 1.00 0.00 N ATOM 489 CA GLN A 32 9.065 -2.439 -5.369 1.00 0.00 C ATOM 490 C GLN A 32 9.702 -3.545 -6.249 1.00 0.00 C ATOM 491 O GLN A 32 9.102 -4.007 -7.216 1.00 0.00 O ATOM 492 CB GLN A 32 9.589 -1.041 -5.749 1.00 0.00 C ATOM 493 CG GLN A 32 8.488 0.013 -5.523 1.00 0.00 C ATOM 494 CD GLN A 32 8.893 1.440 -5.858 1.00 0.00 C ATOM 495 OE1 GLN A 32 8.668 2.389 -5.104 1.00 0.00 O ATOM 496 NE2 GLN A 32 9.456 1.647 -7.033 1.00 0.00 N ATOM 0 H GLN A 32 9.734 -1.853 -3.488 1.00 0.00 H new ATOM 0 HA GLN A 32 7.990 -2.475 -5.543 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.466 -0.797 -5.150 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.903 -1.033 -6.793 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.620 -0.254 -6.125 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.176 -0.026 -4.479 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.641 0.860 -7.655 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.706 2.594 -7.319 1.00 0.00 H new ATOM 505 N ALA A 33 10.906 -4.000 -5.881 1.00 0.00 N ATOM 506 CA ALA A 33 11.638 -5.105 -6.505 1.00 0.00 C ATOM 507 C ALA A 33 11.185 -6.531 -6.121 1.00 0.00 C ATOM 508 O ALA A 33 11.665 -7.494 -6.715 1.00 0.00 O ATOM 509 CB ALA A 33 13.125 -4.911 -6.208 1.00 0.00 C ATOM 0 H ALA A 33 11.419 -3.587 -5.103 1.00 0.00 H new ATOM 0 HA ALA A 33 11.417 -5.053 -7.571 1.00 0.00 H new ATOM 0 HB1 ALA A 33 13.695 -5.721 -6.662 1.00 0.00 H new ATOM 0 HB2 ALA A 33 13.457 -3.958 -6.620 1.00 0.00 H new ATOM 0 HB3 ALA A 33 13.284 -4.915 -5.130 1.00 0.00 H new ATOM 515 N HIS A 34 10.245 -6.684 -5.179 1.00 0.00 N ATOM 516 CA HIS A 34 9.607 -7.944 -4.796 1.00 0.00 C ATOM 517 C HIS A 34 8.161 -8.052 -5.329 1.00 0.00 C ATOM 518 O HIS A 34 7.356 -8.837 -4.833 1.00 0.00 O ATOM 519 CB HIS A 34 9.697 -8.119 -3.268 1.00 0.00 C ATOM 520 CG HIS A 34 11.107 -8.168 -2.723 1.00 0.00 C ATOM 521 ND1 HIS A 34 11.389 -7.941 -1.386 1.00 0.00 N ATOM 522 CD2 HIS A 34 12.327 -8.419 -3.308 1.00 0.00 C ATOM 523 CE1 HIS A 34 12.716 -8.070 -1.227 1.00 0.00 C ATOM 524 NE2 HIS A 34 13.347 -8.369 -2.362 1.00 0.00 N ATOM 0 H HIS A 34 9.894 -5.893 -4.639 1.00 0.00 H new ATOM 0 HA HIS A 34 10.144 -8.768 -5.265 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.165 -7.297 -2.789 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.181 -9.038 -2.990 1.00 0.00 H new ATOM 0 HD2 HIS A 34 12.473 -8.626 -4.358 1.00 0.00 H new ATOM 0 HE1 HIS A 34 13.219 -7.945 -0.279 1.00 0.00 H new ATOM 0 HE2 HIS A 34 14.345 -8.525 -2.504 1.00 0.00 H new ATOM 533 N CYS A 35 7.835 -7.246 -6.346 1.00 0.00 N ATOM 534 CA CYS A 35 6.507 -7.010 -6.878 1.00 0.00 C ATOM 535 C CYS A 35 6.078 -8.057 -7.927 1.00 0.00 C ATOM 536 O CYS A 35 6.554 -8.045 -9.057 1.00 0.00 O ATOM 537 CB CYS A 35 6.499 -5.569 -7.408 1.00 0.00 C ATOM 538 SG CYS A 35 4.901 -4.920 -7.945 1.00 0.00 S ATOM 539 OXT CYS A 35 5.156 -8.974 -7.548 1.00 0.00 O ATOM 0 H CYS A 35 8.545 -6.711 -6.845 1.00 0.00 H new ATOM 0 HA CYS A 35 5.756 -7.125 -6.097 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.888 -4.916 -6.627 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.191 -5.510 -8.248 1.00 0.00 H new