USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 469 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 Single : A 1 ALA N :NH3+ 157:sc= -0.0663 (180deg=-0.729) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HE2:sc= -1.46 K(o=-1.5,f=-2.9!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 66:sc= 0.742 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN :FLIP amide:sc= -3.31! C(o=-8.6!,f=-3.3!) USER MOD Single : A 29 THR OG1 : rot 64:sc= 0.325 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.194 K(o=-0.19,f=-1.9!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -18.7! C(o=-19!,f=-18!) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN :FLIP amide:sc= -0.629 F(o=-2.6!,f=-0.63) USER MOD Single : A 56 ASN : amide:sc= -0.313 K(o=-0.31,f=-5.2!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 HIS : no HE2:sc= -0.87 K(o=-0.87,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.579 11.423 2.458 1.00 0.00 N ATOM 2 CA ALA A 1 -3.428 10.223 2.213 1.00 0.00 C ATOM 3 C ALA A 1 -3.000 9.095 3.153 1.00 0.00 C ATOM 4 O ALA A 1 -1.922 9.119 3.715 1.00 0.00 O ATOM 5 CB ALA A 1 -3.262 9.767 0.763 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.581 12.028 1.612 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.958 11.957 3.266 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.605 11.123 2.667 1.00 0.00 H new ATOM 0 HA ALA A 1 -4.472 10.474 2.398 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.883 8.889 0.584 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.567 10.570 0.092 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.218 9.516 0.578 1.00 0.00 H new ATOM 13 N ARG A 2 -3.836 8.105 3.328 1.00 0.00 N ATOM 14 CA ARG A 2 -3.481 6.973 4.230 1.00 0.00 C ATOM 15 C ARG A 2 -3.674 5.649 3.486 1.00 0.00 C ATOM 16 O ARG A 2 -4.665 5.442 2.815 1.00 0.00 O ATOM 17 CB ARG A 2 -4.389 7.000 5.461 1.00 0.00 C ATOM 18 CG ARG A 2 -3.970 5.898 6.435 1.00 0.00 C ATOM 19 CD ARG A 2 -4.870 5.938 7.671 1.00 0.00 C ATOM 20 NE ARG A 2 -6.252 5.527 7.293 1.00 0.00 N ATOM 21 CZ ARG A 2 -6.541 4.262 7.151 1.00 0.00 C ATOM 22 NH1 ARG A 2 -5.619 3.357 7.339 1.00 0.00 N ATOM 23 NH2 ARG A 2 -7.751 3.902 6.821 1.00 0.00 N ATOM 0 H ARG A 2 -4.751 8.033 2.883 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.441 7.068 4.541 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.327 7.973 5.949 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.428 6.859 5.162 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.042 4.924 5.951 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.928 6.033 6.726 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.479 5.272 8.440 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.881 6.943 8.094 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.972 6.234 7.145 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.673 3.638 7.597 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.845 2.368 7.228 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.471 4.609 6.674 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.977 2.913 6.710 1.00 0.00 H new ATOM 37 N ASP A 3 -2.735 4.749 3.601 1.00 0.00 N ATOM 38 CA ASP A 3 -2.867 3.439 2.904 1.00 0.00 C ATOM 39 C ASP A 3 -3.422 2.399 3.879 1.00 0.00 C ATOM 40 O ASP A 3 -3.152 2.441 5.063 1.00 0.00 O ATOM 41 CB ASP A 3 -1.495 2.988 2.399 1.00 0.00 C ATOM 42 CG ASP A 3 -1.005 3.954 1.320 1.00 0.00 C ATOM 43 OD1 ASP A 3 -1.809 4.737 0.844 1.00 0.00 O ATOM 44 OD2 ASP A 3 0.168 3.893 0.987 1.00 0.00 O ATOM 0 H ASP A 3 -1.882 4.865 4.148 1.00 0.00 H new ATOM 0 HA ASP A 3 -3.546 3.543 2.058 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.784 2.957 3.225 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -1.559 1.977 1.996 1.00 0.00 H new ATOM 49 N ALA A 4 -4.193 1.465 3.388 1.00 0.00 N ATOM 50 CA ALA A 4 -4.769 0.419 4.280 1.00 0.00 C ATOM 51 C ALA A 4 -4.167 -0.941 3.921 1.00 0.00 C ATOM 52 O ALA A 4 -3.111 -1.307 4.392 1.00 0.00 O ATOM 53 CB ALA A 4 -6.287 0.371 4.095 1.00 0.00 C ATOM 0 H ALA A 4 -4.449 1.382 2.404 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.538 0.657 5.318 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.709 -0.394 4.747 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.715 1.341 4.349 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.520 0.132 3.057 1.00 0.00 H new ATOM 59 N TYR A 5 -4.825 -1.692 3.085 1.00 0.00 N ATOM 60 CA TYR A 5 -4.278 -3.022 2.700 1.00 0.00 C ATOM 61 C TYR A 5 -3.574 -2.897 1.351 1.00 0.00 C ATOM 62 O TYR A 5 -3.161 -3.875 0.760 1.00 0.00 O ATOM 63 CB TYR A 5 -5.423 -4.031 2.587 1.00 0.00 C ATOM 64 CG TYR A 5 -6.157 -4.111 3.903 1.00 0.00 C ATOM 65 CD1 TYR A 5 -5.667 -4.925 4.931 1.00 0.00 C ATOM 66 CD2 TYR A 5 -7.330 -3.371 4.095 1.00 0.00 C ATOM 67 CE1 TYR A 5 -6.349 -4.999 6.151 1.00 0.00 C ATOM 68 CE2 TYR A 5 -8.013 -3.445 5.315 1.00 0.00 C ATOM 69 CZ TYR A 5 -7.522 -4.259 6.343 1.00 0.00 C ATOM 70 OH TYR A 5 -8.195 -4.332 7.546 1.00 0.00 O ATOM 0 H TYR A 5 -5.715 -1.444 2.653 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.570 -3.364 3.455 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -6.108 -3.732 1.794 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.032 -5.012 2.317 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.762 -5.496 4.783 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -7.708 -2.743 3.302 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -5.971 -5.627 6.944 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.918 -2.875 5.463 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.988 -3.756 7.513 1.00 0.00 H new ATOM 80 N ILE A 6 -3.436 -1.692 0.865 1.00 0.00 N ATOM 81 CA ILE A 6 -2.766 -1.479 -0.446 1.00 0.00 C ATOM 82 C ILE A 6 -1.500 -0.643 -0.253 1.00 0.00 C ATOM 83 O ILE A 6 -1.380 0.109 0.694 1.00 0.00 O ATOM 84 CB ILE A 6 -3.726 -0.743 -1.385 1.00 0.00 C ATOM 85 CG1 ILE A 6 -4.093 0.620 -0.786 1.00 0.00 C ATOM 86 CG2 ILE A 6 -4.996 -1.574 -1.574 1.00 0.00 C ATOM 87 CD1 ILE A 6 -4.990 1.379 -1.765 1.00 0.00 C ATOM 0 H ILE A 6 -3.762 -0.842 1.325 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.494 -2.443 -0.876 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.241 -0.595 -2.350 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.607 0.485 0.166 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -3.190 1.195 -0.582 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.678 -1.049 -2.242 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.737 -2.541 -2.006 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.479 -1.725 -0.609 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.252 2.348 -1.341 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.459 1.526 -2.706 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.898 0.805 -1.946 1.00 0.00 H new ATOM 99 N ALA A 7 -0.560 -0.761 -1.153 1.00 0.00 N ATOM 100 CA ALA A 7 0.695 0.033 -1.037 1.00 0.00 C ATOM 101 C ALA A 7 0.736 1.055 -2.170 1.00 0.00 C ATOM 102 O ALA A 7 1.708 1.763 -2.352 1.00 0.00 O ATOM 103 CB ALA A 7 1.904 -0.899 -1.143 1.00 0.00 C ATOM 0 H ALA A 7 -0.609 -1.376 -1.966 1.00 0.00 H new ATOM 0 HA ALA A 7 0.723 0.544 -0.075 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.821 -0.316 -1.058 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.867 -1.636 -0.341 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.887 -1.410 -2.106 1.00 0.00 H new ATOM 109 N LYS A 8 -0.318 1.131 -2.936 1.00 0.00 N ATOM 110 CA LYS A 8 -0.370 2.095 -4.067 1.00 0.00 C ATOM 111 C LYS A 8 -1.574 3.019 -3.879 1.00 0.00 C ATOM 112 O LYS A 8 -2.456 2.741 -3.090 1.00 0.00 O ATOM 113 CB LYS A 8 -0.521 1.344 -5.400 1.00 0.00 C ATOM 114 CG LYS A 8 -0.373 -0.170 -5.197 1.00 0.00 C ATOM 115 CD LYS A 8 1.098 -0.507 -4.947 1.00 0.00 C ATOM 116 CE LYS A 8 1.794 -0.754 -6.286 1.00 0.00 C ATOM 117 NZ LYS A 8 3.242 -1.022 -6.052 1.00 0.00 N ATOM 0 H LYS A 8 -1.154 0.558 -2.823 1.00 0.00 H new ATOM 0 HA LYS A 8 0.554 2.673 -4.085 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.496 1.563 -5.836 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.231 1.695 -6.107 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.981 -0.496 -4.353 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.736 -0.703 -6.076 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.585 0.311 -4.416 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.178 -1.391 -4.314 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.334 -1.601 -6.796 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.674 0.113 -6.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.716 -1.190 -6.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.675 -0.201 -5.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.346 -1.862 -5.447 1.00 0.00 H new ATOM 131 N PRO A 9 -1.618 4.108 -4.602 1.00 0.00 N ATOM 132 CA PRO A 9 -2.741 5.079 -4.513 1.00 0.00 C ATOM 133 C PRO A 9 -3.994 4.581 -5.240 1.00 0.00 C ATOM 134 O PRO A 9 -5.044 4.427 -4.650 1.00 0.00 O ATOM 135 CB PRO A 9 -2.191 6.333 -5.191 1.00 0.00 C ATOM 136 CG PRO A 9 -1.156 5.843 -6.150 1.00 0.00 C ATOM 137 CD PRO A 9 -0.604 4.533 -5.581 1.00 0.00 C ATOM 0 HA PRO A 9 -3.054 5.245 -3.482 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.980 6.878 -5.709 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.758 7.017 -4.461 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.590 5.682 -7.137 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.360 6.578 -6.267 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.467 3.786 -6.363 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.367 4.682 -5.109 1.00 0.00 H new ATOM 145 N HIS A 10 -3.889 4.331 -6.518 1.00 0.00 N ATOM 146 CA HIS A 10 -5.071 3.846 -7.284 1.00 0.00 C ATOM 147 C HIS A 10 -4.913 2.354 -7.592 1.00 0.00 C ATOM 148 O HIS A 10 -5.809 1.724 -8.117 1.00 0.00 O ATOM 149 CB HIS A 10 -5.179 4.625 -8.597 1.00 0.00 C ATOM 150 CG HIS A 10 -5.358 6.088 -8.301 1.00 0.00 C ATOM 151 ND1 HIS A 10 -4.282 6.960 -8.208 1.00 0.00 N ATOM 152 CD2 HIS A 10 -6.479 6.849 -8.074 1.00 0.00 C ATOM 153 CE1 HIS A 10 -4.774 8.185 -7.937 1.00 0.00 C ATOM 154 NE2 HIS A 10 -6.105 8.168 -7.846 1.00 0.00 N ATOM 0 H HIS A 10 -3.035 4.442 -7.064 1.00 0.00 H new ATOM 0 HA HIS A 10 -5.972 3.998 -6.690 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.282 4.472 -9.197 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.021 4.256 -9.182 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -3.298 6.718 -8.324 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.494 6.479 -8.073 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.167 9.069 -7.810 1.00 0.00 H new ATOM 163 N ASN A 11 -3.777 1.790 -7.278 1.00 0.00 N ATOM 164 CA ASN A 11 -3.553 0.340 -7.561 1.00 0.00 C ATOM 165 C ASN A 11 -3.409 -0.429 -6.245 1.00 0.00 C ATOM 166 O ASN A 11 -3.205 0.148 -5.196 1.00 0.00 O ATOM 167 CB ASN A 11 -2.282 0.180 -8.399 1.00 0.00 C ATOM 168 CG ASN A 11 -2.429 0.971 -9.699 1.00 0.00 C ATOM 169 OD1 ASN A 11 -3.007 0.492 -10.655 1.00 0.00 O ATOM 170 ND2 ASN A 11 -1.933 2.177 -9.772 1.00 0.00 N ATOM 0 H ASN A 11 -2.993 2.271 -6.837 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.404 -0.060 -8.112 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.417 0.536 -7.839 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.108 -0.873 -8.619 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.031 2.717 -10.632 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.448 2.578 -8.969 1.00 0.00 H new ATOM 177 N CYS A 12 -3.523 -1.731 -6.294 1.00 0.00 N ATOM 178 CA CYS A 12 -3.403 -2.550 -5.054 1.00 0.00 C ATOM 179 C CYS A 12 -2.132 -3.396 -5.119 1.00 0.00 C ATOM 180 O CYS A 12 -1.419 -3.389 -6.104 1.00 0.00 O ATOM 181 CB CYS A 12 -4.614 -3.478 -4.936 1.00 0.00 C ATOM 182 SG CYS A 12 -6.130 -2.556 -5.288 1.00 0.00 S ATOM 0 H CYS A 12 -3.695 -2.264 -7.146 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.359 -1.888 -4.189 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.514 -4.311 -5.632 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.661 -3.904 -3.934 1.00 0.00 H new ATOM 187 N VAL A 13 -1.842 -4.130 -4.078 1.00 0.00 N ATOM 188 CA VAL A 13 -0.618 -4.979 -4.084 1.00 0.00 C ATOM 189 C VAL A 13 -1.014 -6.433 -4.354 1.00 0.00 C ATOM 190 O VAL A 13 -1.909 -6.969 -3.732 1.00 0.00 O ATOM 191 CB VAL A 13 0.074 -4.887 -2.723 1.00 0.00 C ATOM 192 CG1 VAL A 13 1.395 -5.658 -2.767 1.00 0.00 C ATOM 193 CG2 VAL A 13 0.353 -3.419 -2.393 1.00 0.00 C ATOM 0 H VAL A 13 -2.400 -4.178 -3.225 1.00 0.00 H new ATOM 0 HA VAL A 13 0.063 -4.633 -4.862 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.572 -5.317 -1.958 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.887 -5.592 -1.797 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.198 -6.704 -3.004 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.042 -5.228 -3.532 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.846 -3.351 -1.423 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.999 -2.990 -3.159 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.587 -2.868 -2.361 1.00 0.00 H new ATOM 203 N TYR A 14 -0.350 -7.074 -5.275 1.00 0.00 N ATOM 204 CA TYR A 14 -0.683 -8.494 -5.584 1.00 0.00 C ATOM 205 C TYR A 14 -0.164 -9.390 -4.461 1.00 0.00 C ATOM 206 O TYR A 14 -0.783 -10.367 -4.093 1.00 0.00 O ATOM 207 CB TYR A 14 -0.034 -8.892 -6.912 1.00 0.00 C ATOM 208 CG TYR A 14 1.460 -9.025 -6.730 1.00 0.00 C ATOM 209 CD1 TYR A 14 2.273 -7.886 -6.776 1.00 0.00 C ATOM 210 CD2 TYR A 14 2.032 -10.285 -6.517 1.00 0.00 C ATOM 211 CE1 TYR A 14 3.658 -8.008 -6.609 1.00 0.00 C ATOM 212 CE2 TYR A 14 3.416 -10.407 -6.351 1.00 0.00 C ATOM 213 CZ TYR A 14 4.229 -9.268 -6.397 1.00 0.00 C ATOM 214 OH TYR A 14 5.594 -9.387 -6.234 1.00 0.00 O ATOM 0 H TYR A 14 0.409 -6.676 -5.828 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.764 -8.610 -5.666 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.452 -9.835 -7.264 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.252 -8.143 -7.673 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.832 -6.914 -6.940 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.405 -11.163 -6.481 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.286 -7.130 -6.644 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.857 -11.379 -6.187 1.00 0.00 H new ATOM 0 HH TYR A 14 5.826 -10.329 -6.096 1.00 0.00 H new ATOM 224 N GLU A 15 0.968 -9.054 -3.911 1.00 0.00 N ATOM 225 CA GLU A 15 1.541 -9.868 -2.804 1.00 0.00 C ATOM 226 C GLU A 15 2.790 -9.166 -2.278 1.00 0.00 C ATOM 227 O GLU A 15 3.855 -9.260 -2.855 1.00 0.00 O ATOM 228 CB GLU A 15 1.917 -11.257 -3.326 1.00 0.00 C ATOM 229 CG GLU A 15 2.353 -12.141 -2.155 1.00 0.00 C ATOM 230 CD GLU A 15 2.826 -13.495 -2.687 1.00 0.00 C ATOM 231 OE1 GLU A 15 2.822 -13.669 -3.895 1.00 0.00 O ATOM 232 OE2 GLU A 15 3.186 -14.333 -1.878 1.00 0.00 O ATOM 0 H GLU A 15 1.525 -8.244 -4.183 1.00 0.00 H new ATOM 0 HA GLU A 15 0.808 -9.975 -2.005 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.067 -11.707 -3.839 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.723 -11.177 -4.055 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.155 -11.656 -1.599 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.523 -12.280 -1.462 1.00 0.00 H new ATOM 239 N CYS A 16 2.671 -8.454 -1.193 1.00 0.00 N ATOM 240 CA CYS A 16 3.857 -7.743 -0.645 1.00 0.00 C ATOM 241 C CYS A 16 4.897 -8.764 -0.180 1.00 0.00 C ATOM 242 O CYS A 16 4.714 -9.445 0.809 1.00 0.00 O ATOM 243 CB CYS A 16 3.433 -6.869 0.536 1.00 0.00 C ATOM 244 SG CYS A 16 4.644 -7.036 1.870 1.00 0.00 S ATOM 0 H CYS A 16 1.807 -8.334 -0.664 1.00 0.00 H new ATOM 0 HA CYS A 16 4.290 -7.113 -1.422 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.360 -5.827 0.224 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.445 -7.167 0.887 1.00 0.00 H new ATOM 249 N PHE A 17 5.989 -8.867 -0.885 1.00 0.00 N ATOM 250 CA PHE A 17 7.047 -9.835 -0.486 1.00 0.00 C ATOM 251 C PHE A 17 7.563 -9.461 0.904 1.00 0.00 C ATOM 252 O PHE A 17 7.356 -8.358 1.371 1.00 0.00 O ATOM 253 CB PHE A 17 8.190 -9.777 -1.504 1.00 0.00 C ATOM 254 CG PHE A 17 9.517 -9.911 -0.797 1.00 0.00 C ATOM 255 CD1 PHE A 17 9.977 -11.173 -0.402 1.00 0.00 C ATOM 256 CD2 PHE A 17 10.290 -8.773 -0.543 1.00 0.00 C ATOM 257 CE1 PHE A 17 11.211 -11.295 0.249 1.00 0.00 C ATOM 258 CE2 PHE A 17 11.523 -8.894 0.107 1.00 0.00 C ATOM 259 CZ PHE A 17 11.984 -10.156 0.503 1.00 0.00 C ATOM 0 H PHE A 17 6.194 -8.321 -1.722 1.00 0.00 H new ATOM 0 HA PHE A 17 6.643 -10.847 -0.460 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.076 -10.576 -2.237 1.00 0.00 H new ATOM 0 HB3 PHE A 17 8.153 -8.835 -2.051 1.00 0.00 H new ATOM 0 HD1 PHE A 17 9.381 -12.052 -0.599 1.00 0.00 H new ATOM 0 HD2 PHE A 17 9.935 -7.800 -0.849 1.00 0.00 H new ATOM 0 HE1 PHE A 17 11.566 -12.268 0.555 1.00 0.00 H new ATOM 0 HE2 PHE A 17 12.119 -8.015 0.303 1.00 0.00 H new ATOM 0 HZ PHE A 17 12.936 -10.250 1.004 1.00 0.00 H new ATOM 269 N ASP A 18 8.221 -10.366 1.577 1.00 0.00 N ATOM 270 CA ASP A 18 8.729 -10.043 2.940 1.00 0.00 C ATOM 271 C ASP A 18 9.363 -8.652 2.918 1.00 0.00 C ATOM 272 O ASP A 18 10.425 -8.451 2.365 1.00 0.00 O ATOM 273 CB ASP A 18 9.776 -11.078 3.357 1.00 0.00 C ATOM 274 CG ASP A 18 10.207 -10.814 4.801 1.00 0.00 C ATOM 275 OD1 ASP A 18 9.624 -9.941 5.423 1.00 0.00 O ATOM 276 OD2 ASP A 18 11.113 -11.489 5.261 1.00 0.00 O ATOM 0 H ASP A 18 8.427 -11.308 1.245 1.00 0.00 H new ATOM 0 HA ASP A 18 7.905 -10.061 3.654 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.365 -12.083 3.267 1.00 0.00 H new ATOM 0 HB3 ASP A 18 10.639 -11.026 2.693 1.00 0.00 H new ATOM 281 N ALA A 19 8.713 -7.690 3.510 1.00 0.00 N ATOM 282 CA ALA A 19 9.268 -6.308 3.516 1.00 0.00 C ATOM 283 C ALA A 19 10.041 -6.066 4.810 1.00 0.00 C ATOM 284 O ALA A 19 10.122 -4.955 5.296 1.00 0.00 O ATOM 285 CB ALA A 19 8.123 -5.298 3.411 1.00 0.00 C ATOM 0 H ALA A 19 7.820 -7.801 3.991 1.00 0.00 H new ATOM 0 HA ALA A 19 9.941 -6.188 2.667 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.529 -4.286 3.415 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.574 -5.465 2.484 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.449 -5.422 4.259 1.00 0.00 H new ATOM 291 N PHE A 20 10.616 -7.092 5.374 1.00 0.00 N ATOM 292 CA PHE A 20 11.382 -6.901 6.634 1.00 0.00 C ATOM 293 C PHE A 20 12.416 -5.796 6.421 1.00 0.00 C ATOM 294 O PHE A 20 12.563 -4.906 7.236 1.00 0.00 O ATOM 295 CB PHE A 20 12.093 -8.204 7.004 1.00 0.00 C ATOM 296 CG PHE A 20 12.774 -8.044 8.342 1.00 0.00 C ATOM 297 CD1 PHE A 20 12.051 -8.249 9.524 1.00 0.00 C ATOM 298 CD2 PHE A 20 14.127 -7.691 8.402 1.00 0.00 C ATOM 299 CE1 PHE A 20 12.682 -8.101 10.765 1.00 0.00 C ATOM 300 CE2 PHE A 20 14.758 -7.542 9.643 1.00 0.00 C ATOM 301 CZ PHE A 20 14.035 -7.747 10.824 1.00 0.00 C ATOM 0 H PHE A 20 10.588 -8.048 5.019 1.00 0.00 H new ATOM 0 HA PHE A 20 10.704 -6.623 7.441 1.00 0.00 H new ATOM 0 HB2 PHE A 20 11.375 -9.023 7.045 1.00 0.00 H new ATOM 0 HB3 PHE A 20 12.826 -8.460 6.239 1.00 0.00 H new ATOM 0 HD1 PHE A 20 11.007 -8.521 9.478 1.00 0.00 H new ATOM 0 HD2 PHE A 20 14.685 -7.533 7.491 1.00 0.00 H new ATOM 0 HE1 PHE A 20 12.125 -8.260 11.677 1.00 0.00 H new ATOM 0 HE2 PHE A 20 15.802 -7.269 9.689 1.00 0.00 H new ATOM 0 HZ PHE A 20 14.521 -7.632 11.781 1.00 0.00 H new ATOM 311 N SER A 21 13.129 -5.838 5.328 1.00 0.00 N ATOM 312 CA SER A 21 14.143 -4.779 5.067 1.00 0.00 C ATOM 313 C SER A 21 13.437 -3.433 4.899 1.00 0.00 C ATOM 314 O SER A 21 13.804 -2.455 5.517 1.00 0.00 O ATOM 315 CB SER A 21 14.915 -5.114 3.791 1.00 0.00 C ATOM 316 OG SER A 21 15.458 -6.423 3.900 1.00 0.00 O ATOM 0 H SER A 21 13.053 -6.557 4.608 1.00 0.00 H new ATOM 0 HA SER A 21 14.838 -4.724 5.905 1.00 0.00 H new ATOM 0 HB2 SER A 21 14.254 -5.053 2.926 1.00 0.00 H new ATOM 0 HB3 SER A 21 15.713 -4.389 3.634 1.00 0.00 H new ATOM 0 HG SER A 21 15.952 -6.641 3.082 1.00 0.00 H new ATOM 322 N SER A 22 12.418 -3.393 4.072 1.00 0.00 N ATOM 323 CA SER A 22 11.654 -2.125 3.845 1.00 0.00 C ATOM 324 C SER A 22 11.043 -2.138 2.438 1.00 0.00 C ATOM 325 O SER A 22 10.814 -1.103 1.845 1.00 0.00 O ATOM 326 CB SER A 22 12.586 -0.914 3.966 1.00 0.00 C ATOM 327 OG SER A 22 12.635 -0.493 5.323 1.00 0.00 O ATOM 0 H SER A 22 12.080 -4.194 3.539 1.00 0.00 H new ATOM 0 HA SER A 22 10.867 -2.054 4.596 1.00 0.00 H new ATOM 0 HB2 SER A 22 13.586 -1.174 3.617 1.00 0.00 H new ATOM 0 HB3 SER A 22 12.229 -0.101 3.334 1.00 0.00 H new ATOM 0 HG SER A 22 13.056 -1.191 5.867 1.00 0.00 H new ATOM 333 N TYR A 23 10.785 -3.295 1.887 1.00 0.00 N ATOM 334 CA TYR A 23 10.202 -3.341 0.515 1.00 0.00 C ATOM 335 C TYR A 23 8.873 -2.584 0.492 1.00 0.00 C ATOM 336 O TYR A 23 8.692 -1.651 -0.266 1.00 0.00 O ATOM 337 CB TYR A 23 9.962 -4.796 0.108 1.00 0.00 C ATOM 338 CG TYR A 23 9.499 -4.847 -1.327 1.00 0.00 C ATOM 339 CD1 TYR A 23 10.437 -4.872 -2.366 1.00 0.00 C ATOM 340 CD2 TYR A 23 8.129 -4.871 -1.620 1.00 0.00 C ATOM 341 CE1 TYR A 23 10.007 -4.919 -3.698 1.00 0.00 C ATOM 342 CE2 TYR A 23 7.699 -4.918 -2.952 1.00 0.00 C ATOM 343 CZ TYR A 23 8.637 -4.943 -3.990 1.00 0.00 C ATOM 344 OH TYR A 23 8.213 -4.989 -5.302 1.00 0.00 O ATOM 0 H TYR A 23 10.951 -4.202 2.323 1.00 0.00 H new ATOM 0 HA TYR A 23 10.897 -2.875 -0.184 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.879 -5.374 0.226 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.214 -5.248 0.759 1.00 0.00 H new ATOM 0 HD1 TYR A 23 11.493 -4.855 -2.140 1.00 0.00 H new ATOM 0 HD2 TYR A 23 7.405 -4.853 -0.819 1.00 0.00 H new ATOM 0 HE1 TYR A 23 10.731 -4.937 -4.499 1.00 0.00 H new ATOM 0 HE2 TYR A 23 6.643 -4.935 -3.178 1.00 0.00 H new ATOM 0 HH TYR A 23 7.233 -5.002 -5.329 1.00 0.00 H new ATOM 354 N CYS A 24 7.947 -2.967 1.324 1.00 0.00 N ATOM 355 CA CYS A 24 6.638 -2.255 1.352 1.00 0.00 C ATOM 356 C CYS A 24 6.859 -0.838 1.874 1.00 0.00 C ATOM 357 O CYS A 24 6.318 0.121 1.358 1.00 0.00 O ATOM 358 CB CYS A 24 5.661 -2.998 2.267 1.00 0.00 C ATOM 359 SG CYS A 24 4.127 -2.045 2.414 1.00 0.00 S ATOM 0 H CYS A 24 8.038 -3.739 1.984 1.00 0.00 H new ATOM 0 HA CYS A 24 6.218 -2.217 0.347 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.449 -3.988 1.863 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.107 -3.144 3.251 1.00 0.00 H new ATOM 364 N ASN A 25 7.662 -0.700 2.892 1.00 0.00 N ATOM 365 CA ASN A 25 7.932 0.652 3.447 1.00 0.00 C ATOM 366 C ASN A 25 8.540 1.521 2.349 1.00 0.00 C ATOM 367 O ASN A 25 8.239 2.691 2.226 1.00 0.00 O ATOM 368 CB ASN A 25 8.920 0.536 4.610 1.00 0.00 C ATOM 369 CG ASN A 25 8.354 -0.412 5.668 1.00 0.00 C ATOM 370 OD1 ASN A 25 7.305 -1.133 5.385 1.00 0.00 O flip ATOM 371 ND2 ASN A 25 8.880 -0.506 6.759 1.00 0.00 N flip ATOM 0 H ASN A 25 8.142 -1.467 3.363 1.00 0.00 H new ATOM 0 HA ASN A 25 7.005 1.100 3.805 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.880 0.165 4.250 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.101 1.518 5.046 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.701 0.058 6.980 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.501 -1.149 7.454 1.00 0.00 H new ATOM 378 N GLY A 26 9.392 0.947 1.545 1.00 0.00 N ATOM 379 CA GLY A 26 10.021 1.725 0.444 1.00 0.00 C ATOM 380 C GLY A 26 8.941 2.194 -0.528 1.00 0.00 C ATOM 381 O GLY A 26 8.983 3.298 -1.033 1.00 0.00 O ATOM 0 H GLY A 26 9.680 -0.030 1.604 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.557 2.583 0.850 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.753 1.110 -0.078 1.00 0.00 H new ATOM 385 N VAL A 27 7.970 1.362 -0.799 1.00 0.00 N ATOM 386 CA VAL A 27 6.891 1.769 -1.741 1.00 0.00 C ATOM 387 C VAL A 27 6.191 3.015 -1.201 1.00 0.00 C ATOM 388 O VAL A 27 5.988 3.982 -1.909 1.00 0.00 O ATOM 389 CB VAL A 27 5.876 0.632 -1.878 1.00 0.00 C ATOM 390 CG1 VAL A 27 4.659 1.126 -2.663 1.00 0.00 C ATOM 391 CG2 VAL A 27 6.521 -0.537 -2.624 1.00 0.00 C ATOM 0 H VAL A 27 7.879 0.423 -0.410 1.00 0.00 H new ATOM 0 HA VAL A 27 7.323 1.988 -2.717 1.00 0.00 H new ATOM 0 HB VAL A 27 5.561 0.304 -0.887 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.936 0.316 -2.761 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.199 1.961 -2.134 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.974 1.453 -3.654 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.800 -1.348 -2.723 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.835 -0.208 -3.615 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.389 -0.889 -2.067 1.00 0.00 H new ATOM 401 N CYS A 28 5.831 3.007 0.052 1.00 0.00 N ATOM 402 CA CYS A 28 5.156 4.200 0.637 1.00 0.00 C ATOM 403 C CYS A 28 6.166 5.340 0.767 1.00 0.00 C ATOM 404 O CYS A 28 5.824 6.502 0.667 1.00 0.00 O ATOM 405 CB CYS A 28 4.585 3.854 2.013 1.00 0.00 C ATOM 406 SG CYS A 28 2.850 3.366 1.833 1.00 0.00 S ATOM 0 H CYS A 28 5.974 2.228 0.695 1.00 0.00 H new ATOM 0 HA CYS A 28 4.340 4.510 -0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.158 3.044 2.464 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.666 4.712 2.680 1.00 0.00 H new ATOM 411 N THR A 29 7.412 5.019 0.990 1.00 0.00 N ATOM 412 CA THR A 29 8.442 6.087 1.127 1.00 0.00 C ATOM 413 C THR A 29 8.380 7.005 -0.092 1.00 0.00 C ATOM 414 O THR A 29 8.341 8.214 0.027 1.00 0.00 O ATOM 415 CB THR A 29 9.828 5.442 1.200 1.00 0.00 C ATOM 416 OG1 THR A 29 9.846 4.480 2.245 1.00 0.00 O ATOM 417 CG2 THR A 29 10.880 6.517 1.474 1.00 0.00 C ATOM 0 H THR A 29 7.760 4.065 1.083 1.00 0.00 H new ATOM 0 HA THR A 29 8.255 6.664 2.032 1.00 0.00 H new ATOM 0 HB THR A 29 10.052 4.953 0.252 1.00 0.00 H new ATOM 0 HG1 THR A 29 9.223 3.754 2.032 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.866 6.056 1.526 1.00 0.00 H new ATOM 0 HG22 THR A 29 10.865 7.254 0.671 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.659 7.009 2.421 1.00 0.00 H new ATOM 425 N LYS A 30 8.360 6.437 -1.263 1.00 0.00 N ATOM 426 CA LYS A 30 8.287 7.267 -2.497 1.00 0.00 C ATOM 427 C LYS A 30 6.950 8.004 -2.522 1.00 0.00 C ATOM 428 O LYS A 30 6.864 9.151 -2.914 1.00 0.00 O ATOM 429 CB LYS A 30 8.409 6.353 -3.715 1.00 0.00 C ATOM 430 CG LYS A 30 9.840 5.818 -3.797 1.00 0.00 C ATOM 431 CD LYS A 30 9.813 4.321 -4.100 1.00 0.00 C ATOM 432 CE LYS A 30 11.169 3.887 -4.660 1.00 0.00 C ATOM 433 NZ LYS A 30 11.293 2.405 -4.571 1.00 0.00 N ATOM 0 H LYS A 30 8.391 5.430 -1.420 1.00 0.00 H new ATOM 0 HA LYS A 30 9.097 7.997 -2.513 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.702 5.527 -3.638 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.160 6.901 -4.623 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.392 6.346 -4.574 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.361 5.999 -2.857 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.586 3.760 -3.193 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.024 4.099 -4.818 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.266 4.209 -5.697 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.974 4.364 -4.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.215 2.110 -4.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.219 2.109 -3.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.532 1.959 -5.122 1.00 0.00 H new ATOM 447 N ASN A 31 5.906 7.353 -2.089 1.00 0.00 N ATOM 448 CA ASN A 31 4.568 8.005 -2.067 1.00 0.00 C ATOM 449 C ASN A 31 4.635 9.248 -1.180 1.00 0.00 C ATOM 450 O ASN A 31 3.902 10.200 -1.368 1.00 0.00 O ATOM 451 CB ASN A 31 3.534 7.029 -1.502 1.00 0.00 C ATOM 452 CG ASN A 31 2.126 7.556 -1.788 1.00 0.00 C ATOM 453 OD1 ASN A 31 1.965 8.621 -2.347 1.00 0.00 O ATOM 454 ND2 ASN A 31 1.092 6.847 -1.424 1.00 0.00 N ATOM 0 H ASN A 31 5.923 6.392 -1.748 1.00 0.00 H new ATOM 0 HA ASN A 31 4.279 8.289 -3.079 1.00 0.00 H new ATOM 0 HB2 ASN A 31 3.664 6.045 -1.951 1.00 0.00 H new ATOM 0 HB3 ASN A 31 3.679 6.911 -0.428 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.149 7.188 -1.609 1.00 0.00 H new ATOM 0 HD22 ASN A 31 1.227 5.952 -0.954 1.00 0.00 H new ATOM 461 N GLY A 32 5.505 9.239 -0.209 1.00 0.00 N ATOM 462 CA GLY A 32 5.624 10.410 0.705 1.00 0.00 C ATOM 463 C GLY A 32 4.992 10.064 2.053 1.00 0.00 C ATOM 464 O GLY A 32 4.972 10.865 2.966 1.00 0.00 O ATOM 0 H GLY A 32 6.142 8.468 -0.008 1.00 0.00 H new ATOM 0 HA2 GLY A 32 6.672 10.676 0.839 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.128 11.278 0.270 1.00 0.00 H new ATOM 468 N ALA A 33 4.482 8.870 2.187 1.00 0.00 N ATOM 469 CA ALA A 33 3.859 8.468 3.479 1.00 0.00 C ATOM 470 C ALA A 33 4.936 8.428 4.564 1.00 0.00 C ATOM 471 O ALA A 33 6.076 8.093 4.307 1.00 0.00 O ATOM 472 CB ALA A 33 3.227 7.083 3.336 1.00 0.00 C ATOM 0 H ALA A 33 4.470 8.157 1.458 1.00 0.00 H new ATOM 0 HA ALA A 33 3.088 9.188 3.752 1.00 0.00 H new ATOM 0 HB1 ALA A 33 2.772 6.791 4.283 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.463 7.110 2.559 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.995 6.359 3.064 1.00 0.00 H new ATOM 478 N LYS A 34 4.590 8.774 5.773 1.00 0.00 N ATOM 479 CA LYS A 34 5.603 8.760 6.866 1.00 0.00 C ATOM 480 C LYS A 34 6.159 7.346 7.051 1.00 0.00 C ATOM 481 O LYS A 34 7.355 7.137 7.057 1.00 0.00 O ATOM 482 CB LYS A 34 4.948 9.204 8.174 1.00 0.00 C ATOM 483 CG LYS A 34 6.020 9.351 9.258 1.00 0.00 C ATOM 484 CD LYS A 34 5.506 8.752 10.568 1.00 0.00 C ATOM 485 CE LYS A 34 4.311 9.565 11.072 1.00 0.00 C ATOM 486 NZ LYS A 34 4.499 9.881 12.516 1.00 0.00 N ATOM 0 H LYS A 34 3.653 9.065 6.051 1.00 0.00 H new ATOM 0 HA LYS A 34 6.414 9.439 6.601 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.429 10.152 8.030 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.200 8.475 8.484 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.936 8.847 8.950 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.268 10.403 9.399 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.213 7.713 10.414 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.299 8.752 11.315 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.215 10.486 10.497 1.00 0.00 H new ATOM 0 HE3 LYS A 34 3.388 9.002 10.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.687 10.433 12.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.570 8.997 13.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.371 10.434 12.640 1.00 0.00 H new ATOM 500 N SER A 35 5.303 6.374 7.218 1.00 0.00 N ATOM 501 CA SER A 35 5.799 4.984 7.419 1.00 0.00 C ATOM 502 C SER A 35 4.870 3.984 6.730 1.00 0.00 C ATOM 503 O SER A 35 3.727 4.275 6.436 1.00 0.00 O ATOM 504 CB SER A 35 5.855 4.676 8.915 1.00 0.00 C ATOM 505 OG SER A 35 6.715 5.611 9.555 1.00 0.00 O ATOM 0 H SER A 35 4.289 6.482 7.224 1.00 0.00 H new ATOM 0 HA SER A 35 6.795 4.898 6.986 1.00 0.00 H new ATOM 0 HB2 SER A 35 4.856 4.729 9.347 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.218 3.661 9.076 1.00 0.00 H new ATOM 0 HG SER A 35 6.752 5.417 10.515 1.00 0.00 H new ATOM 511 N GLY A 36 5.358 2.800 6.479 1.00 0.00 N ATOM 512 CA GLY A 36 4.519 1.763 5.816 1.00 0.00 C ATOM 513 C GLY A 36 4.765 0.404 6.473 1.00 0.00 C ATOM 514 O GLY A 36 5.879 0.063 6.813 1.00 0.00 O ATOM 0 H GLY A 36 6.308 2.505 6.706 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.465 2.030 5.894 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.758 1.713 4.754 1.00 0.00 H new ATOM 518 N TYR A 37 3.730 -0.373 6.658 1.00 0.00 N ATOM 519 CA TYR A 37 3.899 -1.713 7.294 1.00 0.00 C ATOM 520 C TYR A 37 3.206 -2.780 6.444 1.00 0.00 C ATOM 521 O TYR A 37 2.101 -2.591 5.974 1.00 0.00 O ATOM 522 CB TYR A 37 3.281 -1.693 8.691 1.00 0.00 C ATOM 523 CG TYR A 37 3.956 -0.632 9.526 1.00 0.00 C ATOM 524 CD1 TYR A 37 5.154 -0.920 10.190 1.00 0.00 C ATOM 525 CD2 TYR A 37 3.383 0.640 9.636 1.00 0.00 C ATOM 526 CE1 TYR A 37 5.780 0.065 10.964 1.00 0.00 C ATOM 527 CE2 TYR A 37 4.008 1.625 10.409 1.00 0.00 C ATOM 528 CZ TYR A 37 5.207 1.338 11.074 1.00 0.00 C ATOM 529 OH TYR A 37 5.823 2.308 11.837 1.00 0.00 O ATOM 0 H TYR A 37 2.773 -0.137 6.396 1.00 0.00 H new ATOM 0 HA TYR A 37 4.961 -1.946 7.367 1.00 0.00 H new ATOM 0 HB2 TYR A 37 2.212 -1.492 8.624 1.00 0.00 H new ATOM 0 HB3 TYR A 37 3.393 -2.669 9.164 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.596 -1.902 10.105 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.458 0.862 9.124 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.705 -0.157 11.476 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.566 2.607 10.493 1.00 0.00 H new ATOM 0 HH TYR A 37 5.295 3.133 11.806 1.00 0.00 H new ATOM 539 N CYS A 38 3.844 -3.903 6.250 1.00 0.00 N ATOM 540 CA CYS A 38 3.224 -4.986 5.440 1.00 0.00 C ATOM 541 C CYS A 38 2.734 -6.099 6.366 1.00 0.00 C ATOM 542 O CYS A 38 3.450 -6.565 7.229 1.00 0.00 O ATOM 543 CB CYS A 38 4.259 -5.549 4.469 1.00 0.00 C ATOM 544 SG CYS A 38 3.541 -6.938 3.558 1.00 0.00 S ATOM 0 H CYS A 38 4.771 -4.116 6.620 1.00 0.00 H new ATOM 0 HA CYS A 38 2.380 -4.584 4.879 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.582 -4.773 3.775 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.144 -5.877 5.014 1.00 0.00 H new ATOM 549 N GLN A 39 1.517 -6.525 6.189 1.00 0.00 N ATOM 550 CA GLN A 39 0.966 -7.606 7.052 1.00 0.00 C ATOM 551 C GLN A 39 0.243 -8.630 6.178 1.00 0.00 C ATOM 552 O GLN A 39 0.071 -8.435 4.991 1.00 0.00 O ATOM 553 CB GLN A 39 -0.021 -7.011 8.062 1.00 0.00 C ATOM 554 CG GLN A 39 -1.127 -6.250 7.322 1.00 0.00 C ATOM 555 CD GLN A 39 -0.559 -4.967 6.707 1.00 0.00 C ATOM 556 OE1 GLN A 39 -1.176 -4.373 5.845 1.00 0.00 O ATOM 557 NE2 GLN A 39 0.595 -4.509 7.112 1.00 0.00 N ATOM 0 H GLN A 39 0.876 -6.170 5.480 1.00 0.00 H new ATOM 0 HA GLN A 39 1.781 -8.091 7.589 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.457 -7.805 8.669 1.00 0.00 H new ATOM 0 HB3 GLN A 39 0.502 -6.339 8.743 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.553 -6.880 6.541 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.935 -6.006 8.011 1.00 0.00 H new ATOM 0 HE21 GLN A 39 1.115 -5.005 7.835 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.976 -3.655 6.705 1.00 0.00 H new ATOM 566 N ILE A 40 -0.182 -9.719 6.752 1.00 0.00 N ATOM 567 CA ILE A 40 -0.892 -10.749 5.948 1.00 0.00 C ATOM 568 C ILE A 40 -2.402 -10.545 6.077 1.00 0.00 C ATOM 569 O ILE A 40 -2.909 -10.220 7.133 1.00 0.00 O ATOM 570 CB ILE A 40 -0.515 -12.141 6.457 1.00 0.00 C ATOM 571 CG1 ILE A 40 -0.910 -12.274 7.930 1.00 0.00 C ATOM 572 CG2 ILE A 40 0.993 -12.347 6.313 1.00 0.00 C ATOM 573 CD1 ILE A 40 -0.580 -13.686 8.421 1.00 0.00 C ATOM 0 H ILE A 40 -0.069 -9.940 7.741 1.00 0.00 H new ATOM 0 HA ILE A 40 -0.604 -10.657 4.901 1.00 0.00 H new ATOM 0 HB ILE A 40 -1.042 -12.894 5.871 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -0.377 -11.535 8.529 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -1.975 -12.075 8.052 1.00 0.00 H new ATOM 0 HG21 ILE A 40 1.261 -13.339 6.676 1.00 0.00 H new ATOM 0 HG22 ILE A 40 1.274 -12.256 5.264 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.521 -11.593 6.896 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.861 -13.781 9.470 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.133 -14.415 7.829 1.00 0.00 H new ATOM 0 HD13 ILE A 40 0.489 -13.868 8.314 1.00 0.00 H new ATOM 585 N LEU A 41 -3.125 -10.731 5.007 1.00 0.00 N ATOM 586 CA LEU A 41 -4.597 -10.548 5.067 1.00 0.00 C ATOM 587 C LEU A 41 -5.182 -11.506 6.105 1.00 0.00 C ATOM 588 O LEU A 41 -6.135 -11.194 6.792 1.00 0.00 O ATOM 589 CB LEU A 41 -5.195 -10.857 3.694 1.00 0.00 C ATOM 590 CG LEU A 41 -4.576 -9.934 2.641 1.00 0.00 C ATOM 591 CD1 LEU A 41 -5.227 -10.200 1.283 1.00 0.00 C ATOM 592 CD2 LEU A 41 -4.811 -8.474 3.037 1.00 0.00 C ATOM 0 H LEU A 41 -2.757 -11.002 4.095 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.832 -9.521 5.347 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.010 -11.899 3.432 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.276 -10.722 3.719 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.505 -10.127 2.577 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -4.786 -9.543 0.533 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.061 -11.239 0.997 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.298 -10.008 1.349 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.370 -7.818 2.287 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.882 -8.282 3.102 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.349 -8.281 4.005 1.00 0.00 H new ATOM 604 N GLY A 42 -4.614 -12.673 6.222 1.00 0.00 N ATOM 605 CA GLY A 42 -5.123 -13.665 7.208 1.00 0.00 C ATOM 606 C GLY A 42 -5.000 -15.062 6.607 1.00 0.00 C ATOM 607 O GLY A 42 -4.304 -15.915 7.121 1.00 0.00 O ATOM 0 H GLY A 42 -3.813 -12.984 5.673 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -4.554 -13.602 8.135 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.163 -13.451 7.457 1.00 0.00 H new ATOM 611 N THR A 43 -5.662 -15.297 5.509 1.00 0.00 N ATOM 612 CA THR A 43 -5.579 -16.631 4.857 1.00 0.00 C ATOM 613 C THR A 43 -4.625 -16.546 3.666 1.00 0.00 C ATOM 614 O THR A 43 -3.535 -17.083 3.689 1.00 0.00 O ATOM 615 CB THR A 43 -6.969 -17.053 4.374 1.00 0.00 C ATOM 616 OG1 THR A 43 -7.956 -16.306 5.070 1.00 0.00 O ATOM 617 CG2 THR A 43 -7.171 -18.545 4.639 1.00 0.00 C ATOM 0 H THR A 43 -6.259 -14.620 5.034 1.00 0.00 H new ATOM 0 HA THR A 43 -5.210 -17.367 5.571 1.00 0.00 H new ATOM 0 HB THR A 43 -7.057 -16.863 3.304 1.00 0.00 H new ATOM 0 HG1 THR A 43 -8.847 -16.573 4.761 1.00 0.00 H new ATOM 0 HG21 THR A 43 -8.161 -18.845 4.295 1.00 0.00 H new ATOM 0 HG22 THR A 43 -6.412 -19.116 4.103 1.00 0.00 H new ATOM 0 HG23 THR A 43 -7.084 -18.740 5.708 1.00 0.00 H new ATOM 625 N TYR A 44 -5.032 -15.870 2.628 1.00 0.00 N ATOM 626 CA TYR A 44 -4.161 -15.735 1.425 1.00 0.00 C ATOM 627 C TYR A 44 -4.061 -14.259 1.028 1.00 0.00 C ATOM 628 O TYR A 44 -4.968 -13.484 1.261 1.00 0.00 O ATOM 629 CB TYR A 44 -4.763 -16.535 0.269 1.00 0.00 C ATOM 630 CG TYR A 44 -4.904 -17.982 0.678 1.00 0.00 C ATOM 631 CD1 TYR A 44 -3.798 -18.838 0.617 1.00 0.00 C ATOM 632 CD2 TYR A 44 -6.141 -18.467 1.119 1.00 0.00 C ATOM 633 CE1 TYR A 44 -3.928 -20.179 0.997 1.00 0.00 C ATOM 634 CE2 TYR A 44 -6.271 -19.809 1.498 1.00 0.00 C ATOM 635 CZ TYR A 44 -5.164 -20.664 1.438 1.00 0.00 C ATOM 636 OH TYR A 44 -5.293 -21.986 1.813 1.00 0.00 O ATOM 0 H TYR A 44 -5.936 -15.402 2.560 1.00 0.00 H new ATOM 0 HA TYR A 44 -3.166 -16.117 1.652 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.736 -16.126 -0.002 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -4.127 -16.455 -0.613 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -2.844 -18.464 0.277 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -6.994 -17.807 1.167 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -3.074 -20.839 0.950 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -7.225 -20.184 1.837 1.00 0.00 H new ATOM 0 HH TYR A 44 -6.216 -22.158 2.094 1.00 0.00 H new ATOM 646 N GLY A 45 -2.971 -13.867 0.427 1.00 0.00 N ATOM 647 CA GLY A 45 -2.821 -12.442 0.011 1.00 0.00 C ATOM 648 C GLY A 45 -2.100 -11.651 1.105 1.00 0.00 C ATOM 649 O GLY A 45 -1.819 -12.160 2.172 1.00 0.00 O ATOM 0 H GLY A 45 -2.179 -14.470 0.206 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.259 -12.384 -0.921 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.801 -12.005 -0.179 1.00 0.00 H new ATOM 653 N ASN A 46 -1.799 -10.406 0.846 1.00 0.00 N ATOM 654 CA ASN A 46 -1.098 -9.576 1.862 1.00 0.00 C ATOM 655 C ASN A 46 -1.676 -8.159 1.854 1.00 0.00 C ATOM 656 O ASN A 46 -2.400 -7.780 0.955 1.00 0.00 O ATOM 657 CB ASN A 46 0.393 -9.522 1.530 1.00 0.00 C ATOM 658 CG ASN A 46 1.167 -10.417 2.499 1.00 0.00 C ATOM 659 OD1 ASN A 46 0.596 -11.490 2.973 1.00 0.00 O flip ATOM 660 ND2 ASN A 46 2.303 -10.138 2.827 1.00 0.00 N flip ATOM 0 H ASN A 46 -2.011 -9.929 -0.030 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.236 -10.016 2.850 1.00 0.00 H new ATOM 0 HB2 ASN A 46 0.560 -9.850 0.504 1.00 0.00 H new ATOM 0 HB3 ASN A 46 0.754 -8.496 1.599 1.00 0.00 H new ATOM 0 HD21 ASN A 46 2.749 -9.299 2.456 1.00 0.00 H new ATOM 0 HD22 ASN A 46 2.810 -10.743 3.473 1.00 0.00 H new ATOM 667 N GLY A 47 -1.362 -7.373 2.849 1.00 0.00 N ATOM 668 CA GLY A 47 -1.896 -5.981 2.890 1.00 0.00 C ATOM 669 C GLY A 47 -0.816 -5.022 3.395 1.00 0.00 C ATOM 670 O GLY A 47 0.042 -5.389 4.173 1.00 0.00 O ATOM 0 H GLY A 47 -0.762 -7.633 3.632 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.226 -5.680 1.896 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.768 -5.936 3.542 1.00 0.00 H new ATOM 674 N CYS A 48 -0.860 -3.790 2.962 1.00 0.00 N ATOM 675 CA CYS A 48 0.150 -2.794 3.418 1.00 0.00 C ATOM 676 C CYS A 48 -0.562 -1.494 3.804 1.00 0.00 C ATOM 677 O CYS A 48 -1.295 -0.928 3.016 1.00 0.00 O ATOM 678 CB CYS A 48 1.137 -2.510 2.279 1.00 0.00 C ATOM 679 SG CYS A 48 2.668 -3.440 2.543 1.00 0.00 S ATOM 0 H CYS A 48 -1.556 -3.430 2.309 1.00 0.00 H new ATOM 0 HA CYS A 48 0.689 -3.189 4.279 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.693 -2.788 1.323 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.353 -1.443 2.231 1.00 0.00 H new ATOM 684 N TRP A 49 -0.346 -1.006 5.002 1.00 0.00 N ATOM 685 CA TRP A 49 -1.004 0.264 5.422 1.00 0.00 C ATOM 686 C TRP A 49 0.069 1.287 5.783 1.00 0.00 C ATOM 687 O TRP A 49 1.075 0.958 6.379 1.00 0.00 O ATOM 688 CB TRP A 49 -1.903 0.018 6.642 1.00 0.00 C ATOM 689 CG TRP A 49 -1.074 -0.052 7.886 1.00 0.00 C ATOM 690 CD1 TRP A 49 -0.501 1.007 8.502 1.00 0.00 C ATOM 691 CD2 TRP A 49 -0.733 -1.222 8.681 1.00 0.00 C ATOM 692 NE1 TRP A 49 0.182 0.558 9.619 1.00 0.00 N ATOM 693 CE2 TRP A 49 0.066 -0.810 9.773 1.00 0.00 C ATOM 694 CE3 TRP A 49 -1.034 -2.588 8.558 1.00 0.00 C ATOM 695 CZ2 TRP A 49 0.549 -1.723 10.710 1.00 0.00 C ATOM 696 CZ3 TRP A 49 -0.551 -3.511 9.498 1.00 0.00 C ATOM 697 CH2 TRP A 49 0.240 -3.080 10.573 1.00 0.00 C ATOM 0 H TRP A 49 0.257 -1.434 5.704 1.00 0.00 H new ATOM 0 HA TRP A 49 -1.616 0.638 4.601 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -2.637 0.819 6.730 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -2.458 -0.911 6.513 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -0.566 2.035 8.176 1.00 0.00 H new ATOM 0 HE1 TRP A 49 0.707 1.163 10.251 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -1.642 -2.931 7.734 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 1.157 -1.384 11.536 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -0.790 -4.559 9.393 1.00 0.00 H new ATOM 0 HH2 TRP A 49 0.610 -3.795 11.293 1.00 0.00 H new ATOM 708 N CYS A 50 -0.141 2.527 5.434 1.00 0.00 N ATOM 709 CA CYS A 50 0.864 3.575 5.764 1.00 0.00 C ATOM 710 C CYS A 50 0.162 4.740 6.455 1.00 0.00 C ATOM 711 O CYS A 50 -0.967 5.064 6.149 1.00 0.00 O ATOM 712 CB CYS A 50 1.541 4.061 4.479 1.00 0.00 C ATOM 713 SG CYS A 50 2.336 2.658 3.654 1.00 0.00 S ATOM 0 H CYS A 50 -0.966 2.859 4.934 1.00 0.00 H new ATOM 0 HA CYS A 50 1.623 3.162 6.429 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.805 4.518 3.817 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.280 4.828 4.711 1.00 0.00 H new ATOM 718 N ILE A 51 0.823 5.365 7.390 1.00 0.00 N ATOM 719 CA ILE A 51 0.201 6.505 8.116 1.00 0.00 C ATOM 720 C ILE A 51 0.955 7.790 7.777 1.00 0.00 C ATOM 721 O ILE A 51 2.169 7.808 7.717 1.00 0.00 O ATOM 722 CB ILE A 51 0.281 6.252 9.623 1.00 0.00 C ATOM 723 CG1 ILE A 51 -0.293 4.868 9.946 1.00 0.00 C ATOM 724 CG2 ILE A 51 -0.526 7.319 10.364 1.00 0.00 C ATOM 725 CD1 ILE A 51 -1.678 4.716 9.311 1.00 0.00 C ATOM 0 H ILE A 51 1.772 5.133 7.683 1.00 0.00 H new ATOM 0 HA ILE A 51 -0.843 6.603 7.818 1.00 0.00 H new ATOM 0 HB ILE A 51 1.323 6.296 9.939 1.00 0.00 H new ATOM 0 HG12 ILE A 51 0.375 4.092 9.573 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -0.362 4.737 11.026 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -0.469 7.138 11.437 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -0.118 8.305 10.140 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -1.567 7.276 10.044 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.079 3.730 9.545 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -2.345 5.482 9.706 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -1.597 4.827 8.230 1.00 0.00 H new ATOM 737 N ALA A 52 0.251 8.866 7.552 1.00 0.00 N ATOM 738 CA ALA A 52 0.940 10.143 7.215 1.00 0.00 C ATOM 739 C ALA A 52 -0.061 11.301 7.250 1.00 0.00 C ATOM 740 O ALA A 52 -0.087 12.078 8.184 1.00 0.00 O ATOM 741 CB ALA A 52 1.556 10.027 5.820 1.00 0.00 C ATOM 0 H ALA A 52 -0.767 8.916 7.587 1.00 0.00 H new ATOM 0 HA ALA A 52 1.726 10.338 7.945 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.062 10.959 5.567 1.00 0.00 H new ATOM 0 HB2 ALA A 52 2.275 9.208 5.807 1.00 0.00 H new ATOM 0 HB3 ALA A 52 0.770 9.831 5.090 1.00 0.00 H new ATOM 747 N LEU A 53 -0.884 11.425 6.240 1.00 0.00 N ATOM 748 CA LEU A 53 -1.881 12.537 6.213 1.00 0.00 C ATOM 749 C LEU A 53 -3.282 11.968 5.952 1.00 0.00 C ATOM 750 O LEU A 53 -3.798 12.030 4.853 1.00 0.00 O ATOM 751 CB LEU A 53 -1.516 13.545 5.110 1.00 0.00 C ATOM 752 CG LEU A 53 -0.071 13.333 4.656 1.00 0.00 C ATOM 753 CD1 LEU A 53 0.240 14.278 3.495 1.00 0.00 C ATOM 754 CD2 LEU A 53 0.880 13.628 5.818 1.00 0.00 C ATOM 0 H LEU A 53 -0.908 10.803 5.432 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.872 13.047 7.176 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -2.192 13.428 4.263 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -1.643 14.562 5.481 1.00 0.00 H new ATOM 0 HG LEU A 53 0.059 12.300 4.333 1.00 0.00 H new ATOM 0 HD11 LEU A 53 1.270 14.128 3.170 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -0.436 14.070 2.666 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.109 15.310 3.821 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.909 13.477 5.493 1.00 0.00 H new ATOM 0 HD22 LEU A 53 0.750 14.661 6.142 1.00 0.00 H new ATOM 0 HD23 LEU A 53 0.659 12.957 6.648 1.00 0.00 H new ATOM 766 N PRO A 54 -3.897 11.416 6.960 1.00 0.00 N ATOM 767 CA PRO A 54 -5.262 10.832 6.839 1.00 0.00 C ATOM 768 C PRO A 54 -6.294 11.882 6.418 1.00 0.00 C ATOM 769 O PRO A 54 -7.330 11.568 5.867 1.00 0.00 O ATOM 770 CB PRO A 54 -5.579 10.305 8.244 1.00 0.00 C ATOM 771 CG PRO A 54 -4.272 10.245 8.967 1.00 0.00 C ATOM 772 CD PRO A 54 -3.362 11.286 8.320 1.00 0.00 C ATOM 0 HA PRO A 54 -5.300 10.056 6.075 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -6.279 10.963 8.758 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -6.044 9.320 8.196 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -4.407 10.456 10.028 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -3.834 9.249 8.893 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -3.394 12.235 8.856 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -2.322 10.960 8.312 1.00 0.00 H new ATOM 780 N ASP A 55 -6.015 13.130 6.678 1.00 0.00 N ATOM 781 CA ASP A 55 -6.972 14.208 6.300 1.00 0.00 C ATOM 782 C ASP A 55 -7.193 14.197 4.785 1.00 0.00 C ATOM 783 O ASP A 55 -8.278 14.452 4.304 1.00 0.00 O ATOM 784 CB ASP A 55 -6.404 15.565 6.721 1.00 0.00 C ATOM 785 CG ASP A 55 -6.349 15.643 8.248 1.00 0.00 C ATOM 786 OD1 ASP A 55 -6.950 14.796 8.887 1.00 0.00 O ATOM 787 OD2 ASP A 55 -5.705 16.549 8.751 1.00 0.00 O ATOM 0 H ASP A 55 -5.163 13.450 7.137 1.00 0.00 H new ATOM 0 HA ASP A 55 -7.923 14.037 6.804 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -5.406 15.699 6.303 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -7.025 16.369 6.327 1.00 0.00 H new ATOM 792 N ASN A 56 -6.168 13.912 4.030 1.00 0.00 N ATOM 793 CA ASN A 56 -6.318 13.894 2.547 1.00 0.00 C ATOM 794 C ASN A 56 -7.212 12.727 2.130 1.00 0.00 C ATOM 795 O ASN A 56 -6.994 11.600 2.525 1.00 0.00 O ATOM 796 CB ASN A 56 -4.941 13.740 1.897 1.00 0.00 C ATOM 797 CG ASN A 56 -5.044 14.048 0.403 1.00 0.00 C ATOM 798 OD1 ASN A 56 -6.126 14.240 -0.116 1.00 0.00 O ATOM 799 ND2 ASN A 56 -3.956 14.105 -0.315 1.00 0.00 N ATOM 0 H ASN A 56 -5.234 13.691 4.375 1.00 0.00 H new ATOM 0 HA ASN A 56 -6.774 14.829 2.221 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -4.227 14.414 2.370 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -4.569 12.726 2.045 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.013 14.311 -1.312 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.048 13.944 0.121 1.00 0.00 H new ATOM 806 N VAL A 57 -8.212 12.996 1.330 1.00 0.00 N ATOM 807 CA VAL A 57 -9.132 11.914 0.872 1.00 0.00 C ATOM 808 C VAL A 57 -8.328 10.634 0.609 1.00 0.00 C ATOM 809 O VAL A 57 -7.697 10.501 -0.420 1.00 0.00 O ATOM 810 CB VAL A 57 -9.810 12.352 -0.428 1.00 0.00 C ATOM 811 CG1 VAL A 57 -10.798 11.274 -0.878 1.00 0.00 C ATOM 812 CG2 VAL A 57 -10.562 13.663 -0.192 1.00 0.00 C ATOM 0 H VAL A 57 -8.431 13.926 0.973 1.00 0.00 H new ATOM 0 HA VAL A 57 -9.882 11.724 1.640 1.00 0.00 H new ATOM 0 HB VAL A 57 -9.055 12.498 -1.200 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -11.281 11.587 -1.804 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -10.264 10.338 -1.045 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -11.554 11.128 -0.106 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -11.046 13.977 -1.117 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -11.317 13.515 0.580 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -9.860 14.432 0.129 1.00 0.00 H new ATOM 822 N PRO A 58 -8.338 9.695 1.528 1.00 0.00 N ATOM 823 CA PRO A 58 -7.591 8.425 1.380 1.00 0.00 C ATOM 824 C PRO A 58 -8.441 7.344 0.711 1.00 0.00 C ATOM 825 O PRO A 58 -9.655 7.383 0.758 1.00 0.00 O ATOM 826 CB PRO A 58 -7.282 8.057 2.826 1.00 0.00 C ATOM 827 CG PRO A 58 -8.454 8.555 3.607 1.00 0.00 C ATOM 828 CD PRO A 58 -9.060 9.720 2.812 1.00 0.00 C ATOM 0 HA PRO A 58 -6.707 8.519 0.750 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -7.158 6.980 2.942 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -6.356 8.522 3.163 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -9.188 7.762 3.749 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -8.145 8.884 4.599 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -10.133 9.589 2.668 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -8.921 10.670 3.329 1.00 0.00 H new ATOM 836 N ILE A 59 -7.818 6.383 0.092 1.00 0.00 N ATOM 837 CA ILE A 59 -8.595 5.305 -0.581 1.00 0.00 C ATOM 838 C ILE A 59 -9.799 5.914 -1.303 1.00 0.00 C ATOM 839 O ILE A 59 -10.930 5.530 -1.080 1.00 0.00 O ATOM 840 CB ILE A 59 -9.083 4.298 0.463 1.00 0.00 C ATOM 841 CG1 ILE A 59 -7.877 3.661 1.159 1.00 0.00 C ATOM 842 CG2 ILE A 59 -9.907 3.208 -0.224 1.00 0.00 C ATOM 843 CD1 ILE A 59 -8.362 2.770 2.304 1.00 0.00 C ATOM 0 H ILE A 59 -6.804 6.296 0.022 1.00 0.00 H new ATOM 0 HA ILE A 59 -7.957 4.798 -1.305 1.00 0.00 H new ATOM 0 HB ILE A 59 -9.701 4.811 1.200 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -7.300 3.073 0.445 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -7.214 4.436 1.543 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -10.254 2.491 0.520 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -10.765 3.660 -0.721 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -9.289 2.695 -0.961 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -7.504 2.316 2.800 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -8.920 3.371 3.022 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -9.008 1.987 1.907 1.00 0.00 H new ATOM 855 N ARG A 60 -9.564 6.866 -2.165 1.00 0.00 N ATOM 856 CA ARG A 60 -10.693 7.505 -2.899 1.00 0.00 C ATOM 857 C ARG A 60 -11.457 6.438 -3.686 1.00 0.00 C ATOM 858 O ARG A 60 -12.663 6.497 -3.823 1.00 0.00 O ATOM 859 CB ARG A 60 -10.143 8.552 -3.870 1.00 0.00 C ATOM 860 CG ARG A 60 -9.353 7.854 -4.979 1.00 0.00 C ATOM 861 CD ARG A 60 -8.622 8.899 -5.822 1.00 0.00 C ATOM 862 NE ARG A 60 -9.608 9.873 -6.371 1.00 0.00 N ATOM 863 CZ ARG A 60 -10.265 9.590 -7.462 1.00 0.00 C ATOM 864 NH1 ARG A 60 -10.058 8.456 -8.074 1.00 0.00 N ATOM 865 NH2 ARG A 60 -11.130 10.442 -7.942 1.00 0.00 N ATOM 0 H ARG A 60 -8.638 7.229 -2.393 1.00 0.00 H new ATOM 0 HA ARG A 60 -11.364 7.985 -2.186 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -10.961 9.130 -4.300 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -9.501 9.255 -3.339 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -8.637 7.156 -4.545 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -10.026 7.271 -5.607 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -7.881 9.419 -5.214 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -8.083 8.413 -6.635 1.00 0.00 H new ATOM 0 HE ARG A 60 -9.769 10.760 -5.894 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -9.382 7.790 -7.699 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -10.572 8.236 -8.927 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -11.292 11.328 -7.464 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -11.644 10.221 -8.795 1.00 0.00 H new ATOM 879 N ILE A 61 -10.762 5.467 -4.208 1.00 0.00 N ATOM 880 CA ILE A 61 -11.441 4.399 -4.991 1.00 0.00 C ATOM 881 C ILE A 61 -12.452 3.674 -4.092 1.00 0.00 C ATOM 882 O ILE A 61 -12.251 3.557 -2.900 1.00 0.00 O ATOM 883 CB ILE A 61 -10.391 3.403 -5.490 1.00 0.00 C ATOM 884 CG1 ILE A 61 -9.759 2.687 -4.293 1.00 0.00 C ATOM 885 CG2 ILE A 61 -9.305 4.151 -6.265 1.00 0.00 C ATOM 886 CD1 ILE A 61 -8.559 1.865 -4.765 1.00 0.00 C ATOM 0 H ILE A 61 -9.750 5.367 -4.126 1.00 0.00 H new ATOM 0 HA ILE A 61 -11.964 4.837 -5.841 1.00 0.00 H new ATOM 0 HB ILE A 61 -10.866 2.672 -6.144 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -9.443 3.415 -3.546 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -10.493 2.038 -3.815 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -8.557 3.442 -6.620 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -9.753 4.663 -7.117 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -8.830 4.882 -5.611 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -8.109 1.355 -3.913 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -8.888 1.127 -5.496 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -7.823 2.526 -5.223 1.00 0.00 H new ATOM 898 N PRO A 62 -13.534 3.190 -4.655 1.00 0.00 N ATOM 899 CA PRO A 62 -14.586 2.467 -3.880 1.00 0.00 C ATOM 900 C PRO A 62 -14.032 1.220 -3.186 1.00 0.00 C ATOM 901 O PRO A 62 -14.749 0.492 -2.530 1.00 0.00 O ATOM 902 CB PRO A 62 -15.637 2.077 -4.927 1.00 0.00 C ATOM 903 CG PRO A 62 -14.970 2.224 -6.254 1.00 0.00 C ATOM 904 CD PRO A 62 -13.877 3.274 -6.083 1.00 0.00 C ATOM 0 HA PRO A 62 -14.992 3.090 -3.083 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -15.979 1.054 -4.774 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -16.514 2.720 -4.858 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -14.546 1.274 -6.581 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -15.687 2.532 -7.015 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -13.015 3.061 -6.715 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -14.232 4.269 -6.352 1.00 0.00 H new ATOM 912 N GLY A 63 -12.760 0.968 -3.330 1.00 0.00 N ATOM 913 CA GLY A 63 -12.160 -0.231 -2.686 1.00 0.00 C ATOM 914 C GLY A 63 -12.012 -1.345 -3.723 1.00 0.00 C ATOM 915 O GLY A 63 -11.633 -2.455 -3.407 1.00 0.00 O ATOM 0 H GLY A 63 -12.110 1.543 -3.867 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -11.187 0.019 -2.263 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -12.789 -0.568 -1.862 1.00 0.00 H new ATOM 919 N LYS A 64 -12.301 -1.052 -4.963 1.00 0.00 N ATOM 920 CA LYS A 64 -12.170 -2.083 -6.023 1.00 0.00 C ATOM 921 C LYS A 64 -10.898 -1.809 -6.822 1.00 0.00 C ATOM 922 O LYS A 64 -10.716 -0.742 -7.373 1.00 0.00 O ATOM 923 CB LYS A 64 -13.385 -2.020 -6.950 1.00 0.00 C ATOM 924 CG LYS A 64 -14.642 -2.419 -6.174 1.00 0.00 C ATOM 925 CD LYS A 64 -15.856 -2.356 -7.103 1.00 0.00 C ATOM 926 CE LYS A 64 -15.730 -3.426 -8.189 1.00 0.00 C ATOM 927 NZ LYS A 64 -17.089 -3.854 -8.625 1.00 0.00 N ATOM 0 H LYS A 64 -12.623 -0.139 -5.284 1.00 0.00 H new ATOM 0 HA LYS A 64 -12.116 -3.074 -5.573 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -13.497 -1.013 -7.351 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -13.242 -2.688 -7.800 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -14.530 -3.426 -5.772 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -14.785 -1.751 -5.325 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -16.772 -2.510 -6.532 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -15.927 -1.368 -7.559 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -15.171 -3.033 -9.038 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -15.172 -4.282 -7.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -17.004 -4.581 -9.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -17.607 -4.245 -7.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -17.606 -3.035 -9.004 1.00 0.00 H new ATOM 941 N CYS A 65 -10.016 -2.761 -6.881 1.00 0.00 N ATOM 942 CA CYS A 65 -8.751 -2.561 -7.636 1.00 0.00 C ATOM 943 C CYS A 65 -9.054 -2.371 -9.125 1.00 0.00 C ATOM 944 O CYS A 65 -8.268 -1.805 -9.859 1.00 0.00 O ATOM 945 CB CYS A 65 -7.863 -3.786 -7.447 1.00 0.00 C ATOM 946 SG CYS A 65 -7.491 -3.995 -5.688 1.00 0.00 S ATOM 0 H CYS A 65 -10.116 -3.674 -6.437 1.00 0.00 H new ATOM 0 HA CYS A 65 -8.242 -1.672 -7.264 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -8.364 -4.674 -7.832 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -6.939 -3.670 -8.014 1.00 0.00 H new ATOM 951 N HIS A 66 -10.182 -2.846 -9.580 1.00 0.00 N ATOM 952 CA HIS A 66 -10.523 -2.695 -11.023 1.00 0.00 C ATOM 953 C HIS A 66 -9.382 -3.254 -11.877 1.00 0.00 C ATOM 954 O HIS A 66 -9.468 -4.407 -12.265 1.00 0.00 O ATOM 955 CB HIS A 66 -10.727 -1.215 -11.355 1.00 0.00 C ATOM 956 CG HIS A 66 -12.082 -0.772 -10.878 1.00 0.00 C ATOM 957 ND1 HIS A 66 -12.258 -0.059 -9.700 1.00 0.00 N ATOM 958 CD2 HIS A 66 -13.338 -0.928 -11.413 1.00 0.00 C ATOM 959 CE1 HIS A 66 -13.575 0.185 -9.566 1.00 0.00 C ATOM 960 NE2 HIS A 66 -14.274 -0.324 -10.581 1.00 0.00 N ATOM 961 OXT HIS A 66 -8.440 -2.520 -12.126 1.00 0.00 O ATOM 0 H HIS A 66 -10.880 -3.331 -9.016 1.00 0.00 H new ATOM 0 HA HIS A 66 -11.442 -3.242 -11.234 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.950 -0.615 -10.881 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.640 -1.058 -12.430 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -11.523 0.228 -9.054 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -13.563 -1.440 -12.337 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -14.011 0.726 -8.739 1.00 0.00 H new TER 970 HIS A 66