USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=10 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 1 CYS N :NH3+ -147:sc= 0.0542 (180deg=-0.934) USER MOD Set 1.2: A 32 GLN :FLIP amide:sc= -0.407 F(o=-2.7,f=-0.35) USER MOD Set 2.1: A 8 THR OG1 : rot 180:sc= 0.948 USER MOD Set 2.2: A 10 LYS NZ :NH3+ -115:sc= 2.02 (180deg=0.115) USER MOD Set 3.1: A 5 ASN : amide:sc= 1.44 K(o=2.8,f=-8.5!) USER MOD Set 3.2: A 6 ASN : amide:sc= 1.35 K(o=2.8,f=-13!) USER MOD Single : A 2 THR OG1 : rot 31:sc= 0.586 USER MOD Single : A 7 ASN : amide:sc= -0.0296 X(o=-0.03,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS :FLIP no HD1:sc= -1.68 F(o=-2.3!,f=-1.7) USER MOD Single : A 21 TYR OH : rot -49:sc= 1.98 USER MOD Single : A 22 THR OG1 : rot -77:sc= 0.425 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0492 USER MOD Single : A 34 HIS : no HD1:sc= -0.045 X(o=-0.045,f=-0.011) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.938 0.475 -5.849 1.00 0.00 N ATOM 2 CA CYS A 1 7.619 0.284 -7.256 1.00 0.00 C ATOM 3 C CYS A 1 8.722 0.875 -8.163 1.00 0.00 C ATOM 4 O CYS A 1 9.871 1.057 -7.760 1.00 0.00 O ATOM 5 CB CYS A 1 6.228 0.893 -7.588 1.00 0.00 C ATOM 6 SG CYS A 1 4.852 0.681 -6.412 1.00 0.00 S ATOM 0 H1 CYS A 1 7.571 -0.327 -5.298 1.00 0.00 H new ATOM 0 H2 CYS A 1 8.970 0.533 -5.732 1.00 0.00 H new ATOM 0 H3 CYS A 1 7.501 1.356 -5.511 1.00 0.00 H new ATOM 0 HA CYS A 1 7.574 -0.787 -7.453 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.368 1.964 -7.738 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.909 0.476 -8.543 1.00 0.00 H new ATOM 12 N THR A 2 8.365 1.107 -9.434 1.00 0.00 N ATOM 13 CA THR A 2 9.149 1.885 -10.406 1.00 0.00 C ATOM 14 C THR A 2 9.497 3.311 -9.906 1.00 0.00 C ATOM 15 O THR A 2 9.421 3.641 -8.723 1.00 0.00 O ATOM 16 CB THR A 2 8.389 1.926 -11.756 1.00 0.00 C ATOM 17 OG1 THR A 2 9.179 2.497 -12.781 1.00 0.00 O ATOM 18 CG2 THR A 2 7.060 2.699 -11.698 1.00 0.00 C ATOM 0 H THR A 2 7.495 0.747 -9.827 1.00 0.00 H new ATOM 0 HA THR A 2 10.108 1.384 -10.540 1.00 0.00 H new ATOM 0 HB THR A 2 8.169 0.881 -11.975 1.00 0.00 H new ATOM 0 HG1 THR A 2 10.125 2.304 -12.611 1.00 0.00 H new ATOM 0 HG21 THR A 2 6.587 2.684 -12.680 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.398 2.231 -10.969 1.00 0.00 H new ATOM 0 HG23 THR A 2 7.252 3.731 -11.404 1.00 0.00 H new ATOM 26 N ARG A 3 9.870 4.194 -10.829 1.00 0.00 N ATOM 27 CA ARG A 3 10.336 5.551 -10.586 1.00 0.00 C ATOM 28 C ARG A 3 9.229 6.351 -9.841 1.00 0.00 C ATOM 29 O ARG A 3 8.131 6.531 -10.371 1.00 0.00 O ATOM 30 CB ARG A 3 10.807 6.092 -11.947 1.00 0.00 C ATOM 31 CG ARG A 3 11.526 7.445 -11.878 1.00 0.00 C ATOM 32 CD ARG A 3 10.504 8.557 -12.069 1.00 0.00 C ATOM 33 NE ARG A 3 11.165 9.874 -12.149 1.00 0.00 N ATOM 34 CZ ARG A 3 10.705 10.995 -12.670 1.00 0.00 C ATOM 35 NH1 ARG A 3 9.484 11.055 -13.141 1.00 0.00 N ATOM 36 NH2 ARG A 3 11.497 12.045 -12.709 1.00 0.00 N ATOM 0 H ARG A 3 9.853 3.965 -11.823 1.00 0.00 H new ATOM 0 HA ARG A 3 11.189 5.629 -9.912 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.476 5.362 -12.402 1.00 0.00 H new ATOM 0 HB3 ARG A 3 9.943 6.187 -12.605 1.00 0.00 H new ATOM 0 HG2 ARG A 3 12.029 7.556 -10.917 1.00 0.00 H new ATOM 0 HG3 ARG A 3 12.295 7.503 -12.649 1.00 0.00 H new ATOM 0 HD2 ARG A 3 9.932 8.377 -12.979 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.796 8.551 -11.241 1.00 0.00 H new ATOM 0 HE ARG A 3 12.102 9.924 -11.748 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.883 10.232 -13.106 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.134 11.925 -13.543 1.00 0.00 H new ATOM 0 HH21 ARG A 3 12.446 11.982 -12.341 1.00 0.00 H new ATOM 0 HH22 ARG A 3 11.162 12.922 -13.108 1.00 0.00 H new ATOM 50 N PRO A 4 9.474 6.793 -8.590 1.00 0.00 N ATOM 51 CA PRO A 4 8.445 7.307 -7.679 1.00 0.00 C ATOM 52 C PRO A 4 7.909 8.716 -8.013 1.00 0.00 C ATOM 53 O PRO A 4 8.219 9.677 -7.305 1.00 0.00 O ATOM 54 CB PRO A 4 9.103 7.218 -6.288 1.00 0.00 C ATOM 55 CG PRO A 4 10.578 7.469 -6.599 1.00 0.00 C ATOM 56 CD PRO A 4 10.757 6.705 -7.905 1.00 0.00 C ATOM 0 HA PRO A 4 7.532 6.717 -7.755 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.701 7.963 -5.601 1.00 0.00 H new ATOM 0 HB3 PRO A 4 8.946 6.243 -5.827 1.00 0.00 H new ATOM 0 HG2 PRO A 4 10.797 8.531 -6.713 1.00 0.00 H new ATOM 0 HG3 PRO A 4 11.231 7.092 -5.812 1.00 0.00 H new ATOM 0 HD2 PRO A 4 11.554 7.141 -8.508 1.00 0.00 H new ATOM 0 HD3 PRO A 4 11.031 5.667 -7.717 1.00 0.00 H new ATOM 64 N ASN A 5 7.047 8.831 -9.038 1.00 0.00 N ATOM 65 CA ASN A 5 6.432 10.087 -9.497 1.00 0.00 C ATOM 66 C ASN A 5 5.148 10.488 -8.737 1.00 0.00 C ATOM 67 O ASN A 5 5.042 11.582 -8.188 1.00 0.00 O ATOM 68 CB ASN A 5 6.113 10.107 -11.023 1.00 0.00 C ATOM 69 CG ASN A 5 6.667 8.966 -11.865 1.00 0.00 C ATOM 70 OD1 ASN A 5 7.655 9.129 -12.568 1.00 0.00 O ATOM 71 ND2 ASN A 5 6.029 7.810 -11.850 1.00 0.00 N ATOM 0 H ASN A 5 6.750 8.025 -9.588 1.00 0.00 H new ATOM 0 HA ASN A 5 7.210 10.818 -9.277 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.030 10.119 -11.141 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.489 11.044 -11.434 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.359 7.038 -12.430 1.00 0.00 H new ATOM 0 HD22 ASN A 5 5.207 7.689 -11.259 1.00 0.00 H new ATOM 78 N ASN A 6 4.157 9.590 -8.784 1.00 0.00 N ATOM 79 CA ASN A 6 2.736 9.728 -8.421 1.00 0.00 C ATOM 80 C ASN A 6 2.427 10.093 -6.947 1.00 0.00 C ATOM 81 O ASN A 6 1.646 9.407 -6.292 1.00 0.00 O ATOM 82 CB ASN A 6 2.005 8.423 -8.842 1.00 0.00 C ATOM 83 CG ASN A 6 2.389 7.872 -10.223 1.00 0.00 C ATOM 84 OD1 ASN A 6 3.554 7.603 -10.497 1.00 0.00 O ATOM 85 ND2 ASN A 6 1.442 7.661 -11.119 1.00 0.00 N ATOM 0 H ASN A 6 4.350 8.644 -9.113 1.00 0.00 H new ATOM 0 HA ASN A 6 2.368 10.599 -8.963 1.00 0.00 H new ATOM 0 HB2 ASN A 6 2.206 7.656 -8.094 1.00 0.00 H new ATOM 0 HB3 ASN A 6 0.931 8.607 -8.828 1.00 0.00 H new ATOM 0 HD21 ASN A 6 1.681 7.276 -12.033 1.00 0.00 H new ATOM 0 HD22 ASN A 6 0.471 7.883 -10.897 1.00 0.00 H new ATOM 92 N ASN A 7 3.055 11.134 -6.383 1.00 0.00 N ATOM 93 CA ASN A 7 2.926 11.545 -4.980 1.00 0.00 C ATOM 94 C ASN A 7 3.288 10.456 -3.946 1.00 0.00 C ATOM 95 O ASN A 7 3.195 10.688 -2.745 1.00 0.00 O ATOM 96 CB ASN A 7 1.541 12.197 -4.733 1.00 0.00 C ATOM 97 CG ASN A 7 1.669 13.688 -4.429 1.00 0.00 C ATOM 98 OD1 ASN A 7 1.272 14.172 -3.381 1.00 0.00 O ATOM 99 ND2 ASN A 7 2.270 14.445 -5.333 1.00 0.00 N ATOM 0 H ASN A 7 3.689 11.734 -6.911 1.00 0.00 H new ATOM 0 HA ASN A 7 3.692 12.302 -4.809 1.00 0.00 H new ATOM 0 HB2 ASN A 7 0.910 12.057 -5.611 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.046 11.696 -3.901 1.00 0.00 H new ATOM 0 HD21 ASN A 7 2.404 15.441 -5.157 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.599 14.033 -6.206 1.00 0.00 H new ATOM 106 N THR A 8 3.854 9.323 -4.383 1.00 0.00 N ATOM 107 CA THR A 8 4.332 8.211 -3.547 1.00 0.00 C ATOM 108 C THR A 8 5.585 8.538 -2.708 1.00 0.00 C ATOM 109 O THR A 8 6.296 7.632 -2.274 1.00 0.00 O ATOM 110 CB THR A 8 4.568 6.990 -4.459 1.00 0.00 C ATOM 111 OG1 THR A 8 4.674 5.803 -3.695 1.00 0.00 O ATOM 112 CG2 THR A 8 5.814 7.101 -5.344 1.00 0.00 C ATOM 0 H THR A 8 3.998 9.147 -5.377 1.00 0.00 H new ATOM 0 HA THR A 8 3.562 7.999 -2.806 1.00 0.00 H new ATOM 0 HB THR A 8 3.698 6.960 -5.114 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.822 5.041 -4.293 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.908 6.203 -5.954 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.723 7.972 -5.993 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.698 7.207 -4.716 1.00 0.00 H new ATOM 120 N ARG A 9 5.863 9.823 -2.471 1.00 0.00 N ATOM 121 CA ARG A 9 7.086 10.378 -1.888 1.00 0.00 C ATOM 122 C ARG A 9 7.292 10.024 -0.390 1.00 0.00 C ATOM 123 O ARG A 9 7.373 10.913 0.456 1.00 0.00 O ATOM 124 CB ARG A 9 7.077 11.910 -2.105 1.00 0.00 C ATOM 125 CG ARG A 9 6.900 12.471 -3.538 1.00 0.00 C ATOM 126 CD ARG A 9 7.161 11.586 -4.772 1.00 0.00 C ATOM 127 NE ARG A 9 8.489 10.947 -4.932 1.00 0.00 N ATOM 128 CZ ARG A 9 9.647 11.035 -4.300 1.00 0.00 C ATOM 129 NH1 ARG A 9 9.895 11.939 -3.391 1.00 0.00 N ATOM 130 NH2 ARG A 9 10.604 10.183 -4.588 1.00 0.00 N ATOM 0 H ARG A 9 5.190 10.555 -2.698 1.00 0.00 H new ATOM 0 HA ARG A 9 7.933 9.920 -2.398 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.277 12.323 -1.490 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.016 12.302 -1.713 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.875 12.833 -3.615 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.552 13.340 -3.624 1.00 0.00 H new ATOM 0 HD2 ARG A 9 6.413 10.793 -4.772 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.980 12.195 -5.658 1.00 0.00 H new ATOM 0 HE ARG A 9 8.516 10.287 -5.709 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.178 12.620 -3.140 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.806 11.964 -2.932 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.450 9.462 -5.293 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.501 10.242 -4.106 1.00 0.00 H new ATOM 144 N LYS A 10 7.426 8.733 -0.046 1.00 0.00 N ATOM 145 CA LYS A 10 7.540 8.252 1.346 1.00 0.00 C ATOM 146 C LYS A 10 8.908 8.550 2.014 1.00 0.00 C ATOM 147 O LYS A 10 9.646 7.655 2.414 1.00 0.00 O ATOM 148 CB LYS A 10 7.073 6.778 1.471 1.00 0.00 C ATOM 149 CG LYS A 10 7.950 5.645 0.883 1.00 0.00 C ATOM 150 CD LYS A 10 7.817 5.313 -0.617 1.00 0.00 C ATOM 151 CE LYS A 10 6.556 4.513 -0.999 1.00 0.00 C ATOM 152 NZ LYS A 10 5.361 5.360 -1.188 1.00 0.00 N ATOM 0 H LYS A 10 7.459 7.981 -0.735 1.00 0.00 H new ATOM 0 HA LYS A 10 6.846 8.848 1.940 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.937 6.568 2.532 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.091 6.706 1.003 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.992 5.900 1.075 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.736 4.735 1.444 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.822 6.245 -1.182 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.695 4.747 -0.928 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.750 3.960 -1.918 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.352 3.777 -0.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.654 5.130 -0.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.629 6.362 -1.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.958 5.186 -2.131 1.00 0.00 H new ATOM 166 N SER A 11 9.259 9.837 2.134 1.00 0.00 N ATOM 167 CA SER A 11 10.586 10.325 2.548 1.00 0.00 C ATOM 168 C SER A 11 11.741 9.674 1.785 1.00 0.00 C ATOM 169 O SER A 11 12.764 9.288 2.340 1.00 0.00 O ATOM 170 CB SER A 11 10.753 10.249 4.077 1.00 0.00 C ATOM 171 OG SER A 11 9.797 11.074 4.717 1.00 0.00 O ATOM 0 H SER A 11 8.606 10.596 1.939 1.00 0.00 H new ATOM 0 HA SER A 11 10.635 11.378 2.270 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.636 9.218 4.412 1.00 0.00 H new ATOM 0 HB3 SER A 11 11.759 10.563 4.356 1.00 0.00 H new ATOM 0 HG SER A 11 9.912 11.016 5.688 1.00 0.00 H new ATOM 177 N ILE A 12 11.564 9.655 0.466 1.00 0.00 N ATOM 178 CA ILE A 12 12.495 9.267 -0.552 1.00 0.00 C ATOM 179 C ILE A 12 12.782 10.491 -1.451 1.00 0.00 C ATOM 180 O ILE A 12 12.124 10.801 -2.452 1.00 0.00 O ATOM 181 CB ILE A 12 11.947 8.082 -1.316 1.00 0.00 C ATOM 182 CG1 ILE A 12 10.449 8.191 -1.657 1.00 0.00 C ATOM 183 CG2 ILE A 12 12.290 6.743 -0.641 1.00 0.00 C ATOM 184 CD1 ILE A 12 10.039 7.281 -2.816 1.00 0.00 C ATOM 0 H ILE A 12 10.673 9.942 0.060 1.00 0.00 H new ATOM 0 HA ILE A 12 13.443 8.946 -0.120 1.00 0.00 H new ATOM 0 HB ILE A 12 12.462 8.104 -2.276 1.00 0.00 H new ATOM 0 HG12 ILE A 12 9.861 7.937 -0.775 1.00 0.00 H new ATOM 0 HG13 ILE A 12 10.213 9.224 -1.911 1.00 0.00 H new ATOM 0 HG21 ILE A 12 11.875 5.923 -1.227 1.00 0.00 H new ATOM 0 HG22 ILE A 12 13.373 6.633 -0.580 1.00 0.00 H new ATOM 0 HG23 ILE A 12 11.866 6.722 0.363 1.00 0.00 H new ATOM 0 HD11 ILE A 12 8.973 7.399 -3.012 1.00 0.00 H new ATOM 0 HD12 ILE A 12 10.604 7.551 -3.708 1.00 0.00 H new ATOM 0 HD13 ILE A 12 10.247 6.243 -2.555 1.00 0.00 H new ATOM 196 N HIS A 13 13.792 11.182 -0.979 1.00 0.00 N ATOM 197 CA HIS A 13 14.368 12.454 -1.360 1.00 0.00 C ATOM 198 C HIS A 13 15.505 12.317 -2.388 1.00 0.00 C ATOM 199 O HIS A 13 15.300 12.394 -3.597 1.00 0.00 O ATOM 200 CB HIS A 13 14.777 13.181 -0.056 1.00 0.00 C ATOM 201 CG HIS A 13 15.287 12.386 1.138 1.00 0.00 C ATOM 202 ND1 HIS A 13 15.899 11.159 1.286 1.00 0.00 N flip ATOM 203 CD2 HIS A 13 15.168 12.879 2.430 1.00 0.00 C flip ATOM 204 CE1 HIS A 13 16.153 10.895 2.628 1.00 0.00 C flip ATOM 205 NE2 HIS A 13 15.683 11.965 3.267 1.00 0.00 N flip ATOM 0 H HIS A 13 14.313 10.800 -0.189 1.00 0.00 H new ATOM 0 HA HIS A 13 13.633 13.059 -1.891 1.00 0.00 H new ATOM 0 HB2 HIS A 13 15.551 13.903 -0.318 1.00 0.00 H new ATOM 0 HB3 HIS A 13 13.911 13.751 0.281 1.00 0.00 H new ATOM 0 HD2 HIS A 13 14.738 13.829 2.712 1.00 0.00 H new ATOM 0 HE1 HIS A 13 16.624 10.022 3.054 1.00 0.00 H new ATOM 0 HE2 HIS A 13 15.711 12.077 4.280 1.00 0.00 H new ATOM 214 N ILE A 14 16.713 12.160 -1.861 1.00 0.00 N ATOM 215 CA ILE A 14 18.010 12.142 -2.539 1.00 0.00 C ATOM 216 C ILE A 14 18.094 11.178 -3.749 1.00 0.00 C ATOM 217 O ILE A 14 17.546 10.075 -3.739 1.00 0.00 O ATOM 218 CB ILE A 14 19.054 11.819 -1.448 1.00 0.00 C ATOM 219 CG1 ILE A 14 19.145 12.980 -0.427 1.00 0.00 C ATOM 220 CG2 ILE A 14 20.462 11.505 -1.987 1.00 0.00 C ATOM 221 CD1 ILE A 14 19.388 12.466 0.994 1.00 0.00 C ATOM 0 H ILE A 14 16.823 12.030 -0.855 1.00 0.00 H new ATOM 0 HA ILE A 14 18.195 13.112 -3.000 1.00 0.00 H new ATOM 0 HB ILE A 14 18.696 10.908 -0.969 1.00 0.00 H new ATOM 0 HG12 ILE A 14 19.952 13.654 -0.713 1.00 0.00 H new ATOM 0 HG13 ILE A 14 18.222 13.560 -0.452 1.00 0.00 H new ATOM 0 HG21 ILE A 14 21.131 11.290 -1.154 1.00 0.00 H new ATOM 0 HG22 ILE A 14 20.414 10.639 -2.647 1.00 0.00 H new ATOM 0 HG23 ILE A 14 20.839 12.364 -2.542 1.00 0.00 H new ATOM 0 HD11 ILE A 14 19.446 13.310 1.681 1.00 0.00 H new ATOM 0 HD12 ILE A 14 18.567 11.813 1.290 1.00 0.00 H new ATOM 0 HD13 ILE A 14 20.324 11.909 1.024 1.00 0.00 H new ATOM 233 N GLY A 15 18.837 11.590 -4.786 1.00 0.00 N ATOM 234 CA GLY A 15 19.224 10.762 -5.935 1.00 0.00 C ATOM 235 C GLY A 15 20.700 10.323 -5.859 1.00 0.00 C ATOM 236 O GLY A 15 20.967 9.144 -5.631 1.00 0.00 O ATOM 0 H GLY A 15 19.197 12.542 -4.849 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.585 9.880 -5.978 1.00 0.00 H new ATOM 0 HA3 GLY A 15 19.059 11.320 -6.856 1.00 0.00 H new ATOM 240 N PRO A 16 21.667 11.254 -6.024 1.00 0.00 N ATOM 241 CA PRO A 16 23.106 10.964 -6.026 1.00 0.00 C ATOM 242 C PRO A 16 23.606 10.126 -4.843 1.00 0.00 C ATOM 243 O PRO A 16 24.245 9.089 -5.008 1.00 0.00 O ATOM 244 CB PRO A 16 23.809 12.325 -6.133 1.00 0.00 C ATOM 245 CG PRO A 16 22.782 13.171 -6.886 1.00 0.00 C ATOM 246 CD PRO A 16 21.453 12.667 -6.321 1.00 0.00 C ATOM 0 HA PRO A 16 23.342 10.318 -6.871 1.00 0.00 H new ATOM 0 HB2 PRO A 16 24.037 12.742 -5.152 1.00 0.00 H new ATOM 0 HB3 PRO A 16 24.752 12.253 -6.676 1.00 0.00 H new ATOM 0 HG2 PRO A 16 22.922 14.236 -6.703 1.00 0.00 H new ATOM 0 HG3 PRO A 16 22.846 13.022 -7.964 1.00 0.00 H new ATOM 0 HD2 PRO A 16 21.174 13.219 -5.424 1.00 0.00 H new ATOM 0 HD3 PRO A 16 20.645 12.799 -7.041 1.00 0.00 H new ATOM 254 N GLY A 17 23.262 10.562 -3.634 1.00 0.00 N ATOM 255 CA GLY A 17 23.646 9.947 -2.355 1.00 0.00 C ATOM 256 C GLY A 17 22.941 8.617 -2.027 1.00 0.00 C ATOM 257 O GLY A 17 22.626 8.328 -0.871 1.00 0.00 O ATOM 0 H GLY A 17 22.682 11.391 -3.507 1.00 0.00 H new ATOM 0 HA2 GLY A 17 24.723 9.777 -2.361 1.00 0.00 H new ATOM 0 HA3 GLY A 17 23.440 10.656 -1.553 1.00 0.00 H new ATOM 261 N ARG A 18 22.710 7.790 -3.054 1.00 0.00 N ATOM 262 CA ARG A 18 21.921 6.558 -3.035 1.00 0.00 C ATOM 263 C ARG A 18 22.252 5.637 -1.846 1.00 0.00 C ATOM 264 O ARG A 18 21.369 5.148 -1.144 1.00 0.00 O ATOM 265 CB ARG A 18 22.084 5.858 -4.398 1.00 0.00 C ATOM 266 CG ARG A 18 21.172 4.632 -4.576 1.00 0.00 C ATOM 267 CD ARG A 18 19.687 5.011 -4.521 1.00 0.00 C ATOM 268 NE ARG A 18 18.846 3.834 -4.778 1.00 0.00 N ATOM 269 CZ ARG A 18 17.538 3.723 -4.647 1.00 0.00 C ATOM 270 NH1 ARG A 18 16.751 4.757 -4.459 1.00 0.00 N ATOM 271 NH2 ARG A 18 17.002 2.523 -4.686 1.00 0.00 N ATOM 0 H ARG A 18 23.096 7.978 -3.979 1.00 0.00 H new ATOM 0 HA ARG A 18 20.873 6.814 -2.882 1.00 0.00 H new ATOM 0 HB2 ARG A 18 21.874 6.575 -5.192 1.00 0.00 H new ATOM 0 HB3 ARG A 18 23.122 5.548 -4.515 1.00 0.00 H new ATOM 0 HG2 ARG A 18 21.389 4.153 -5.531 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.389 3.902 -3.797 1.00 0.00 H new ATOM 0 HD2 ARG A 18 19.448 5.429 -3.543 1.00 0.00 H new ATOM 0 HD3 ARG A 18 19.475 5.785 -5.259 1.00 0.00 H new ATOM 0 HE ARG A 18 19.335 2.998 -5.098 1.00 0.00 H new ATOM 0 HH11 ARG A 18 17.146 5.696 -4.409 1.00 0.00 H new ATOM 0 HH12 ARG A 18 15.745 4.621 -4.363 1.00 0.00 H new ATOM 0 HH21 ARG A 18 17.595 1.703 -4.815 1.00 0.00 H new ATOM 0 HH22 ARG A 18 15.993 2.412 -4.587 1.00 0.00 H new ATOM 285 N ALA A 19 23.549 5.433 -1.611 1.00 0.00 N ATOM 286 CA ALA A 19 24.094 4.541 -0.590 1.00 0.00 C ATOM 287 C ALA A 19 24.217 5.142 0.829 1.00 0.00 C ATOM 288 O ALA A 19 24.752 4.485 1.720 1.00 0.00 O ATOM 289 CB ALA A 19 25.421 4.006 -1.125 1.00 0.00 C ATOM 0 H ALA A 19 24.276 5.904 -2.149 1.00 0.00 H new ATOM 0 HA ALA A 19 23.379 3.735 -0.427 1.00 0.00 H new ATOM 0 HB1 ALA A 19 25.864 3.333 -0.391 1.00 0.00 H new ATOM 0 HB2 ALA A 19 25.247 3.465 -2.055 1.00 0.00 H new ATOM 0 HB3 ALA A 19 26.100 4.838 -1.311 1.00 0.00 H new ATOM 295 N PHE A 20 23.699 6.355 1.071 1.00 0.00 N ATOM 296 CA PHE A 20 23.541 6.944 2.408 1.00 0.00 C ATOM 297 C PHE A 20 22.123 7.511 2.620 1.00 0.00 C ATOM 298 O PHE A 20 21.894 8.385 3.452 1.00 0.00 O ATOM 299 CB PHE A 20 24.685 7.915 2.720 1.00 0.00 C ATOM 300 CG PHE A 20 24.945 8.988 1.685 1.00 0.00 C ATOM 301 CD1 PHE A 20 24.246 10.212 1.745 1.00 0.00 C ATOM 302 CD2 PHE A 20 25.965 8.800 0.726 1.00 0.00 C ATOM 303 CE1 PHE A 20 24.602 11.267 0.881 1.00 0.00 C ATOM 304 CE2 PHE A 20 26.327 9.855 -0.133 1.00 0.00 C ATOM 305 CZ PHE A 20 25.648 11.088 -0.049 1.00 0.00 C ATOM 0 H PHE A 20 23.371 6.968 0.325 1.00 0.00 H new ATOM 0 HA PHE A 20 23.627 6.155 3.155 1.00 0.00 H new ATOM 0 HB2 PHE A 20 24.473 8.401 3.673 1.00 0.00 H new ATOM 0 HB3 PHE A 20 25.600 7.337 2.853 1.00 0.00 H new ATOM 0 HD1 PHE A 20 23.440 10.340 2.452 1.00 0.00 H new ATOM 0 HD2 PHE A 20 26.467 7.847 0.652 1.00 0.00 H new ATOM 0 HE1 PHE A 20 24.076 12.209 0.931 1.00 0.00 H new ATOM 0 HE2 PHE A 20 27.121 9.721 -0.853 1.00 0.00 H new ATOM 0 HZ PHE A 20 25.931 11.901 -0.701 1.00 0.00 H new ATOM 315 N TYR A 21 21.151 6.892 1.940 1.00 0.00 N ATOM 316 CA TYR A 21 19.702 7.048 2.090 1.00 0.00 C ATOM 317 C TYR A 21 19.116 6.746 3.466 1.00 0.00 C ATOM 318 O TYR A 21 17.920 6.947 3.658 1.00 0.00 O ATOM 319 CB TYR A 21 19.066 5.989 1.171 1.00 0.00 C ATOM 320 CG TYR A 21 18.473 6.533 -0.080 1.00 0.00 C ATOM 321 CD1 TYR A 21 19.182 7.500 -0.825 1.00 0.00 C ATOM 322 CD2 TYR A 21 17.245 6.018 -0.548 1.00 0.00 C ATOM 323 CE1 TYR A 21 18.717 7.867 -2.094 1.00 0.00 C ATOM 324 CE2 TYR A 21 16.788 6.386 -1.818 1.00 0.00 C ATOM 325 CZ TYR A 21 17.584 7.227 -2.611 1.00 0.00 C ATOM 326 OH TYR A 21 17.256 7.367 -3.925 1.00 0.00 O ATOM 0 H TYR A 21 21.377 6.214 1.212 1.00 0.00 H new ATOM 0 HA TYR A 21 19.499 8.097 1.876 1.00 0.00 H new ATOM 0 HB2 TYR A 21 19.825 5.252 0.908 1.00 0.00 H new ATOM 0 HB3 TYR A 21 18.290 5.463 1.727 1.00 0.00 H new ATOM 0 HD1 TYR A 21 20.075 7.953 -0.420 1.00 0.00 H new ATOM 0 HD2 TYR A 21 16.664 5.347 0.068 1.00 0.00 H new ATOM 0 HE1 TYR A 21 19.224 8.631 -2.664 1.00 0.00 H new ATOM 0 HE2 TYR A 21 15.837 6.028 -2.183 1.00 0.00 H new ATOM 0 HH TYR A 21 17.277 8.316 -4.168 1.00 0.00 H new ATOM 336 N THR A 22 19.923 6.224 4.385 1.00 0.00 N ATOM 337 CA THR A 22 19.448 5.662 5.655 1.00 0.00 C ATOM 338 C THR A 22 18.834 4.263 5.446 1.00 0.00 C ATOM 339 O THR A 22 17.937 4.073 4.625 1.00 0.00 O ATOM 340 CB THR A 22 18.551 6.636 6.458 1.00 0.00 C ATOM 341 OG1 THR A 22 17.186 6.452 6.178 1.00 0.00 O ATOM 342 CG2 THR A 22 18.870 8.129 6.231 1.00 0.00 C ATOM 0 H THR A 22 20.936 6.177 4.272 1.00 0.00 H new ATOM 0 HA THR A 22 20.318 5.523 6.297 1.00 0.00 H new ATOM 0 HB THR A 22 18.773 6.387 7.496 1.00 0.00 H new ATOM 0 HG1 THR A 22 16.973 6.855 5.310 1.00 0.00 H new ATOM 0 HG21 THR A 22 18.196 8.740 6.831 1.00 0.00 H new ATOM 0 HG22 THR A 22 19.900 8.330 6.525 1.00 0.00 H new ATOM 0 HG23 THR A 22 18.740 8.373 5.177 1.00 0.00 H new ATOM 350 N THR A 23 19.301 3.266 6.208 1.00 0.00 N ATOM 351 CA THR A 23 19.044 1.823 6.020 1.00 0.00 C ATOM 352 C THR A 23 17.556 1.506 5.878 1.00 0.00 C ATOM 353 O THR A 23 17.110 1.016 4.840 1.00 0.00 O ATOM 354 CB THR A 23 19.623 1.026 7.199 1.00 0.00 C ATOM 355 OG1 THR A 23 19.303 1.652 8.427 1.00 0.00 O ATOM 356 CG2 THR A 23 21.143 0.916 7.034 1.00 0.00 C ATOM 0 H THR A 23 19.899 3.448 7.014 1.00 0.00 H new ATOM 0 HA THR A 23 19.534 1.533 5.091 1.00 0.00 H new ATOM 0 HB THR A 23 19.187 0.027 7.207 1.00 0.00 H new ATOM 0 HG1 THR A 23 19.678 1.131 9.167 1.00 0.00 H new ATOM 0 HG21 THR A 23 21.560 0.351 7.868 1.00 0.00 H new ATOM 0 HG22 THR A 23 21.371 0.404 6.099 1.00 0.00 H new ATOM 0 HG23 THR A 23 21.580 1.914 7.017 1.00 0.00 H new ATOM 364 N GLY A 24 16.781 1.843 6.905 1.00 0.00 N ATOM 365 CA GLY A 24 15.316 1.847 6.856 1.00 0.00 C ATOM 366 C GLY A 24 14.733 2.342 5.509 1.00 0.00 C ATOM 367 O GLY A 24 13.806 1.727 4.979 1.00 0.00 O ATOM 0 H GLY A 24 17.156 2.126 7.810 1.00 0.00 H new ATOM 0 HA2 GLY A 24 14.953 0.837 7.048 1.00 0.00 H new ATOM 0 HA3 GLY A 24 14.937 2.480 7.659 1.00 0.00 H new ATOM 371 N GLU A 25 15.300 3.406 4.911 1.00 0.00 N ATOM 372 CA GLU A 25 14.806 3.958 3.641 1.00 0.00 C ATOM 373 C GLU A 25 15.157 3.065 2.454 1.00 0.00 C ATOM 374 O GLU A 25 14.286 2.666 1.693 1.00 0.00 O ATOM 375 CB GLU A 25 15.421 5.335 3.396 1.00 0.00 C ATOM 376 CG GLU A 25 14.528 6.248 2.542 1.00 0.00 C ATOM 377 CD GLU A 25 15.164 7.618 2.318 1.00 0.00 C ATOM 378 OE1 GLU A 25 15.453 7.983 1.182 1.00 0.00 O ATOM 379 OE2 GLU A 25 15.369 8.370 3.424 1.00 0.00 O ATOM 0 H GLU A 25 16.106 3.902 5.292 1.00 0.00 H new ATOM 0 HA GLU A 25 13.721 4.024 3.724 1.00 0.00 H new ATOM 0 HB2 GLU A 25 15.613 5.817 4.355 1.00 0.00 H new ATOM 0 HB3 GLU A 25 16.385 5.214 2.902 1.00 0.00 H new ATOM 0 HG2 GLU A 25 14.339 5.774 1.579 1.00 0.00 H new ATOM 0 HG3 GLU A 25 13.562 6.372 3.031 1.00 0.00 H new ATOM 387 N ILE A 26 16.452 2.778 2.289 1.00 0.00 N ATOM 388 CA ILE A 26 17.004 1.955 1.213 1.00 0.00 C ATOM 389 C ILE A 26 16.327 0.571 1.170 1.00 0.00 C ATOM 390 O ILE A 26 15.858 0.126 0.125 1.00 0.00 O ATOM 391 CB ILE A 26 18.558 1.857 1.294 1.00 0.00 C ATOM 392 CG1 ILE A 26 19.202 2.560 2.498 1.00 0.00 C ATOM 393 CG2 ILE A 26 19.155 2.437 0.013 1.00 0.00 C ATOM 394 CD1 ILE A 26 20.715 2.414 2.689 1.00 0.00 C ATOM 0 H ILE A 26 17.169 3.126 2.925 1.00 0.00 H new ATOM 0 HA ILE A 26 16.780 2.450 0.268 1.00 0.00 H new ATOM 0 HB ILE A 26 18.778 0.797 1.419 1.00 0.00 H new ATOM 0 HG12 ILE A 26 18.975 3.624 2.425 1.00 0.00 H new ATOM 0 HG13 ILE A 26 18.714 2.192 3.400 1.00 0.00 H new ATOM 0 HG21 ILE A 26 20.242 2.374 0.057 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.794 1.871 -0.846 1.00 0.00 H new ATOM 0 HG23 ILE A 26 18.856 3.480 -0.088 1.00 0.00 H new ATOM 0 HD11 ILE A 26 21.024 2.964 3.578 1.00 0.00 H new ATOM 0 HD12 ILE A 26 20.967 1.360 2.808 1.00 0.00 H new ATOM 0 HD13 ILE A 26 21.232 2.814 1.817 1.00 0.00 H new ATOM 406 N ILE A 27 16.199 -0.072 2.334 1.00 0.00 N ATOM 407 CA ILE A 27 15.467 -1.328 2.526 1.00 0.00 C ATOM 408 C ILE A 27 13.964 -1.129 2.244 1.00 0.00 C ATOM 409 O ILE A 27 13.370 -1.957 1.544 1.00 0.00 O ATOM 410 CB ILE A 27 15.769 -1.927 3.919 1.00 0.00 C ATOM 411 CG1 ILE A 27 17.153 -2.617 3.982 1.00 0.00 C ATOM 412 CG2 ILE A 27 14.738 -2.996 4.318 1.00 0.00 C ATOM 413 CD1 ILE A 27 18.332 -1.812 3.422 1.00 0.00 C ATOM 0 H ILE A 27 16.615 0.278 3.197 1.00 0.00 H new ATOM 0 HA ILE A 27 15.812 -2.066 1.802 1.00 0.00 H new ATOM 0 HB ILE A 27 15.737 -1.075 4.598 1.00 0.00 H new ATOM 0 HG12 ILE A 27 17.368 -2.862 5.022 1.00 0.00 H new ATOM 0 HG13 ILE A 27 17.092 -3.560 3.439 1.00 0.00 H new ATOM 0 HG21 ILE A 27 14.986 -3.391 5.303 1.00 0.00 H new ATOM 0 HG22 ILE A 27 13.744 -2.550 4.346 1.00 0.00 H new ATOM 0 HG23 ILE A 27 14.752 -3.805 3.588 1.00 0.00 H new ATOM 0 HD11 ILE A 27 19.249 -2.394 3.519 1.00 0.00 H new ATOM 0 HD12 ILE A 27 18.153 -1.589 2.370 1.00 0.00 H new ATOM 0 HD13 ILE A 27 18.433 -0.880 3.978 1.00 0.00 H new ATOM 425 N GLY A 28 13.349 -0.040 2.739 1.00 0.00 N ATOM 426 CA GLY A 28 11.993 0.377 2.353 1.00 0.00 C ATOM 427 C GLY A 28 11.800 0.431 0.823 1.00 0.00 C ATOM 428 O GLY A 28 10.849 -0.127 0.278 1.00 0.00 O ATOM 0 H GLY A 28 13.784 0.579 3.423 1.00 0.00 H new ATOM 0 HA2 GLY A 28 11.268 -0.315 2.782 1.00 0.00 H new ATOM 0 HA3 GLY A 28 11.785 1.360 2.776 1.00 0.00 H new ATOM 432 N ASP A 29 12.754 1.058 0.124 1.00 0.00 N ATOM 433 CA ASP A 29 12.866 1.142 -1.328 1.00 0.00 C ATOM 434 C ASP A 29 12.962 -0.236 -1.982 1.00 0.00 C ATOM 435 O ASP A 29 12.232 -0.541 -2.924 1.00 0.00 O ATOM 436 CB ASP A 29 14.057 2.052 -1.714 1.00 0.00 C ATOM 437 CG ASP A 29 13.758 3.040 -2.843 1.00 0.00 C ATOM 438 OD1 ASP A 29 14.615 3.284 -3.697 1.00 0.00 O ATOM 439 OD2 ASP A 29 12.543 3.638 -2.843 1.00 0.00 O ATOM 0 H ASP A 29 13.515 1.550 0.593 1.00 0.00 H new ATOM 0 HA ASP A 29 11.951 1.592 -1.713 1.00 0.00 H new ATOM 0 HB2 ASP A 29 14.372 2.611 -0.833 1.00 0.00 H new ATOM 0 HB3 ASP A 29 14.897 1.424 -2.010 1.00 0.00 H new ATOM 445 N ILE A 30 13.848 -1.078 -1.451 1.00 0.00 N ATOM 446 CA ILE A 30 13.945 -2.471 -1.866 1.00 0.00 C ATOM 447 C ILE A 30 12.593 -3.216 -1.751 1.00 0.00 C ATOM 448 O ILE A 30 12.173 -3.811 -2.737 1.00 0.00 O ATOM 449 CB ILE A 30 15.103 -3.153 -1.120 1.00 0.00 C ATOM 450 CG1 ILE A 30 16.489 -2.637 -1.571 1.00 0.00 C ATOM 451 CG2 ILE A 30 15.050 -4.689 -1.219 1.00 0.00 C ATOM 452 CD1 ILE A 30 16.931 -3.096 -2.968 1.00 0.00 C ATOM 0 H ILE A 30 14.514 -0.813 -0.725 1.00 0.00 H new ATOM 0 HA ILE A 30 14.180 -2.510 -2.930 1.00 0.00 H new ATOM 0 HB ILE A 30 14.968 -2.879 -0.074 1.00 0.00 H new ATOM 0 HG12 ILE A 30 16.478 -1.547 -1.550 1.00 0.00 H new ATOM 0 HG13 ILE A 30 17.235 -2.963 -0.846 1.00 0.00 H new ATOM 0 HG21 ILE A 30 15.891 -5.118 -0.674 1.00 0.00 H new ATOM 0 HG22 ILE A 30 14.116 -5.049 -0.787 1.00 0.00 H new ATOM 0 HG23 ILE A 30 15.105 -4.988 -2.266 1.00 0.00 H new ATOM 0 HD11 ILE A 30 17.914 -2.683 -3.193 1.00 0.00 H new ATOM 0 HD12 ILE A 30 16.980 -4.185 -2.995 1.00 0.00 H new ATOM 0 HD13 ILE A 30 16.213 -2.747 -3.710 1.00 0.00 H new ATOM 464 N ARG A 31 11.875 -3.166 -0.608 1.00 0.00 N ATOM 465 CA ARG A 31 10.560 -3.833 -0.507 1.00 0.00 C ATOM 466 C ARG A 31 9.517 -3.203 -1.444 1.00 0.00 C ATOM 467 O ARG A 31 8.770 -3.922 -2.108 1.00 0.00 O ATOM 468 CB ARG A 31 9.976 -4.036 0.918 1.00 0.00 C ATOM 469 CG ARG A 31 10.394 -3.079 2.043 1.00 0.00 C ATOM 470 CD ARG A 31 11.304 -3.756 3.073 1.00 0.00 C ATOM 471 NE ARG A 31 12.496 -4.321 2.417 1.00 0.00 N ATOM 472 CZ ARG A 31 12.917 -5.569 2.317 1.00 0.00 C ATOM 473 NH1 ARG A 31 12.198 -6.562 2.785 1.00 0.00 N ATOM 474 NH2 ARG A 31 14.074 -5.801 1.736 1.00 0.00 N ATOM 0 H ARG A 31 12.175 -2.683 0.239 1.00 0.00 H new ATOM 0 HA ARG A 31 10.788 -4.846 -0.839 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.890 -3.992 0.837 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.231 -5.047 1.236 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.910 -2.220 1.614 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.503 -2.698 2.543 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.607 -3.033 3.830 1.00 0.00 H new ATOM 0 HD3 ARG A 31 10.756 -4.546 3.587 1.00 0.00 H new ATOM 0 HE ARG A 31 13.097 -3.633 1.964 1.00 0.00 H new ATOM 0 HH11 ARG A 31 11.301 -6.375 3.233 1.00 0.00 H new ATOM 0 HH12 ARG A 31 12.536 -7.521 2.701 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.627 -5.025 1.373 1.00 0.00 H new ATOM 0 HH22 ARG A 31 14.418 -6.757 1.648 1.00 0.00 H new ATOM 488 N GLN A 32 9.486 -1.866 -1.531 1.00 0.00 N ATOM 489 CA GLN A 32 8.712 -1.142 -2.539 1.00 0.00 C ATOM 490 C GLN A 32 8.966 -1.743 -3.943 1.00 0.00 C ATOM 491 O GLN A 32 8.020 -2.102 -4.644 1.00 0.00 O ATOM 492 CB GLN A 32 9.065 0.359 -2.476 1.00 0.00 C ATOM 493 CG GLN A 32 8.131 1.173 -1.561 1.00 0.00 C ATOM 494 CD GLN A 32 6.666 1.236 -1.996 1.00 0.00 C ATOM 495 OE1 GLN A 32 6.384 1.413 -3.275 1.00 0.00 O flip ATOM 496 NE2 GLN A 32 5.760 1.186 -1.178 1.00 0.00 N flip ATOM 0 H GLN A 32 10.002 -1.256 -0.898 1.00 0.00 H new ATOM 0 HA GLN A 32 7.646 -1.245 -2.335 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.091 0.468 -2.124 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.027 0.775 -3.483 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.175 0.749 -0.558 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.515 2.191 -1.494 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.972 1.050 -0.190 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.791 1.281 -1.483 1.00 0.00 H new ATOM 505 N ALA A 33 10.233 -1.964 -4.325 1.00 0.00 N ATOM 506 CA ALA A 33 10.641 -2.444 -5.656 1.00 0.00 C ATOM 507 C ALA A 33 10.355 -3.939 -5.957 1.00 0.00 C ATOM 508 O ALA A 33 11.085 -4.599 -6.695 1.00 0.00 O ATOM 509 CB ALA A 33 12.109 -2.062 -5.878 1.00 0.00 C ATOM 0 H ALA A 33 11.024 -1.810 -3.700 1.00 0.00 H new ATOM 0 HA ALA A 33 10.002 -1.944 -6.384 1.00 0.00 H new ATOM 0 HB1 ALA A 33 12.431 -2.409 -6.860 1.00 0.00 H new ATOM 0 HB2 ALA A 33 12.215 -0.979 -5.823 1.00 0.00 H new ATOM 0 HB3 ALA A 33 12.726 -2.526 -5.109 1.00 0.00 H new ATOM 515 N HIS A 34 9.223 -4.431 -5.444 1.00 0.00 N ATOM 516 CA HIS A 34 8.554 -5.699 -5.741 1.00 0.00 C ATOM 517 C HIS A 34 7.021 -5.542 -5.943 1.00 0.00 C ATOM 518 O HIS A 34 6.326 -6.514 -6.230 1.00 0.00 O ATOM 519 CB HIS A 34 8.913 -6.757 -4.687 1.00 0.00 C ATOM 520 CG HIS A 34 10.398 -6.997 -4.562 1.00 0.00 C ATOM 521 ND1 HIS A 34 11.147 -7.643 -5.534 1.00 0.00 N ATOM 522 CD2 HIS A 34 11.309 -6.590 -3.622 1.00 0.00 C ATOM 523 CE1 HIS A 34 12.429 -7.626 -5.129 1.00 0.00 C ATOM 524 NE2 HIS A 34 12.591 -7.018 -3.953 1.00 0.00 N ATOM 0 H HIS A 34 8.704 -3.900 -4.744 1.00 0.00 H new ATOM 0 HA HIS A 34 8.928 -6.051 -6.702 1.00 0.00 H new ATOM 0 HB2 HIS A 34 8.520 -6.444 -3.720 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.421 -7.695 -4.942 1.00 0.00 H new ATOM 0 HD2 HIS A 34 11.064 -6.014 -2.742 1.00 0.00 H new ATOM 0 HE1 HIS A 34 13.241 -8.058 -5.695 1.00 0.00 H new ATOM 0 HE2 HIS A 34 13.453 -6.895 -3.421 1.00 0.00 H new ATOM 533 N CYS A 35 6.507 -4.305 -5.851 1.00 0.00 N ATOM 534 CA CYS A 35 5.165 -3.818 -6.185 1.00 0.00 C ATOM 535 C CYS A 35 4.519 -4.527 -7.399 1.00 0.00 C ATOM 536 O CYS A 35 4.867 -4.256 -8.545 1.00 0.00 O ATOM 537 CB CYS A 35 5.377 -2.318 -6.440 1.00 0.00 C ATOM 538 SG CYS A 35 4.013 -1.226 -6.868 1.00 0.00 S ATOM 539 OXT CYS A 35 3.551 -5.438 -7.140 1.00 0.00 O ATOM 0 H CYS A 35 7.087 -3.542 -5.503 1.00 0.00 H new ATOM 0 HA CYS A 35 4.458 -4.025 -5.381 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.839 -1.908 -5.542 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.110 -2.235 -7.242 1.00 0.00 H new TER 544 CYS A 35