USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 hydrogens (12 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 37 TPO H2 : A 37 TPO N : A 36 THR C :(H bumps) USER MOD NoAdj-H: A 46 TPO H2 : A 46 TPO N : A 45 THR C :(H bumps) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc=-0.00729 X(o=-0.0073,f=-0.16) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 180:sc= -0.201 USER MOD Single : A 36 THR OG1 : rot 30:sc= 0.277 USER MOD Single : A 41 THR OG1 : rot 100:sc= 0.841 USER MOD Single : A 44 SER OG : rot 136:sc= 0.893 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 104:sc= 0.489 USER MOD Single : A 54 TYR OH : rot 30:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 18 0.028 0.046 -0.454 1.00 0.00 N ATOM 2 CA PRO A 18 1.346 0.084 0.167 1.00 0.00 C ATOM 3 C PRO A 18 1.981 1.461 0.030 1.00 0.00 C ATOM 4 O PRO A 18 1.634 2.229 -0.868 1.00 0.00 O ATOM 5 CB PRO A 18 2.141 -0.994 -0.577 1.00 0.00 C ATOM 6 CG PRO A 18 1.536 -1.029 -1.939 1.00 0.00 C ATOM 7 CD PRO A 18 0.069 -0.758 -1.731 1.00 0.00 C ATOM 0 HA PRO A 18 1.312 -0.103 1.240 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.202 -0.747 -0.620 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.059 -1.961 -0.081 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.986 -0.278 -2.588 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.693 -1.997 -2.414 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.358 -0.203 -2.567 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.500 -1.683 -1.639 1.00 0.00 H new ATOM 17 N THR A 19 2.913 1.769 0.926 1.00 0.00 N ATOM 18 CA THR A 19 3.579 3.067 0.923 1.00 0.00 C ATOM 19 C THR A 19 5.067 2.921 0.632 1.00 0.00 C ATOM 20 O THR A 19 5.755 2.113 1.254 1.00 0.00 O ATOM 21 CB THR A 19 3.399 3.796 2.267 1.00 0.00 C ATOM 22 OG1 THR A 19 2.003 4.006 2.517 1.00 0.00 O ATOM 23 CG2 THR A 19 4.113 5.139 2.245 1.00 0.00 C ATOM 0 H THR A 19 3.224 1.137 1.664 1.00 0.00 H new ATOM 0 HA THR A 19 3.114 3.658 0.134 1.00 0.00 H new ATOM 0 HB THR A 19 3.828 3.180 3.057 1.00 0.00 H new ATOM 0 HG1 THR A 19 1.890 4.469 3.374 1.00 0.00 H new ATOM 0 HG21 THR A 19 3.975 5.640 3.203 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.177 4.983 2.067 1.00 0.00 H new ATOM 0 HG23 THR A 19 3.699 5.758 1.449 1.00 0.00 H new ATOM 31 N ARG A 20 5.558 3.710 -0.318 1.00 0.00 N ATOM 32 CA ARG A 20 6.971 3.692 -0.675 1.00 0.00 C ATOM 33 C ARG A 20 7.632 5.032 -0.376 1.00 0.00 C ATOM 34 O ARG A 20 7.132 6.084 -0.773 1.00 0.00 O ATOM 35 CB ARG A 20 7.194 3.272 -2.120 1.00 0.00 C ATOM 36 CG ARG A 20 8.648 3.263 -2.567 1.00 0.00 C ATOM 37 CD ARG A 20 8.855 2.816 -3.967 1.00 0.00 C ATOM 38 NE ARG A 20 10.239 2.843 -4.411 1.00 0.00 N ATOM 39 CZ ARG A 20 10.660 2.457 -5.631 1.00 0.00 C ATOM 40 NH1 ARG A 20 9.817 1.979 -6.519 1.00 0.00 N ATOM 41 NH2 ARG A 20 11.950 2.550 -5.905 1.00 0.00 N ATOM 0 H ARG A 20 4.997 4.371 -0.855 1.00 0.00 H new ATOM 0 HA ARG A 20 7.448 2.937 -0.051 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.779 2.274 -2.261 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.634 3.945 -2.769 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.056 4.267 -2.455 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.216 2.612 -1.903 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.473 1.800 -4.071 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.262 3.448 -4.628 1.00 0.00 H new ATOM 0 HE ARG A 20 10.941 3.178 -3.752 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.827 1.896 -6.289 1.00 0.00 H new ATOM 0 HH12 ARG A 20 10.153 1.691 -7.438 1.00 0.00 H new ATOM 0 HH21 ARG A 20 12.596 2.906 -5.201 1.00 0.00 H new ATOM 0 HH22 ARG A 20 12.299 2.265 -6.820 1.00 0.00 H new ATOM 55 N THR A 21 8.758 4.985 0.328 1.00 0.00 N ATOM 56 CA THR A 21 9.486 6.197 0.690 1.00 0.00 C ATOM 57 C THR A 21 10.592 6.495 -0.313 1.00 0.00 C ATOM 58 O THR A 21 11.535 5.718 -0.462 1.00 0.00 O ATOM 59 CB THR A 21 10.098 6.088 2.099 1.00 0.00 C ATOM 60 OG1 THR A 21 9.055 5.894 3.063 1.00 0.00 O ATOM 61 CG2 THR A 21 10.873 7.352 2.442 1.00 0.00 C ATOM 0 H THR A 21 9.187 4.121 0.660 1.00 0.00 H new ATOM 0 HA THR A 21 8.763 7.013 0.681 1.00 0.00 H new ATOM 0 HB THR A 21 10.781 5.239 2.118 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.446 5.823 3.959 1.00 0.00 H new ATOM 0 HG21 THR A 21 11.299 7.258 3.441 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.675 7.495 1.718 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.201 8.210 2.413 1.00 0.00 H new ATOM 69 N VAL A 22 10.472 7.627 -0.998 1.00 0.00 N ATOM 70 CA VAL A 22 11.493 8.060 -1.945 1.00 0.00 C ATOM 71 C VAL A 22 11.975 9.471 -1.629 1.00 0.00 C ATOM 72 O VAL A 22 11.171 10.381 -1.429 1.00 0.00 O ATOM 73 CB VAL A 22 10.973 8.020 -3.395 1.00 0.00 C ATOM 74 CG1 VAL A 22 12.020 8.569 -4.352 1.00 0.00 C ATOM 75 CG2 VAL A 22 10.591 6.599 -3.784 1.00 0.00 C ATOM 0 H VAL A 22 9.678 8.261 -0.915 1.00 0.00 H new ATOM 0 HA VAL A 22 12.326 7.364 -1.848 1.00 0.00 H new ATOM 0 HB VAL A 22 10.084 8.647 -3.459 1.00 0.00 H new ATOM 0 HG11 VAL A 22 11.636 8.533 -5.371 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.250 9.601 -4.087 1.00 0.00 H new ATOM 0 HG13 VAL A 22 12.926 7.967 -4.284 1.00 0.00 H new ATOM 0 HG21 VAL A 22 10.226 6.589 -4.811 1.00 0.00 H new ATOM 0 HG22 VAL A 22 11.465 5.952 -3.703 1.00 0.00 H new ATOM 0 HG23 VAL A 22 9.809 6.237 -3.117 1.00 0.00 H new ATOM 85 N ALA A 23 13.292 9.645 -1.585 1.00 0.00 N ATOM 86 CA ALA A 23 13.883 10.953 -1.327 1.00 0.00 C ATOM 87 C ALA A 23 14.186 11.685 -2.629 1.00 0.00 C ATOM 88 O ALA A 23 14.738 11.106 -3.564 1.00 0.00 O ATOM 89 CB ALA A 23 15.145 10.807 -0.490 1.00 0.00 C ATOM 0 H ALA A 23 13.970 8.896 -1.725 1.00 0.00 H new ATOM 0 HA ALA A 23 13.160 11.548 -0.769 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.575 11.791 -0.305 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.898 10.335 0.461 1.00 0.00 H new ATOM 0 HB3 ALA A 23 15.867 10.190 -1.025 1.00 0.00 H new ATOM 95 N ILE A 24 13.822 12.962 -2.681 1.00 0.00 N ATOM 96 CA ILE A 24 14.097 13.790 -3.850 1.00 0.00 C ATOM 97 C ILE A 24 14.646 15.151 -3.444 1.00 0.00 C ATOM 98 O ILE A 24 14.659 15.499 -2.263 1.00 0.00 O ATOM 99 CB ILE A 24 12.835 13.990 -4.708 1.00 0.00 C ATOM 100 CG1 ILE A 24 11.741 14.685 -3.895 1.00 0.00 C ATOM 101 CG2 ILE A 24 12.338 12.656 -5.244 1.00 0.00 C ATOM 102 CD1 ILE A 24 10.546 15.111 -4.717 1.00 0.00 C ATOM 0 H ILE A 24 13.335 13.446 -1.927 1.00 0.00 H new ATOM 0 HA ILE A 24 14.846 13.263 -4.440 1.00 0.00 H new ATOM 0 HB ILE A 24 13.090 14.626 -5.556 1.00 0.00 H new ATOM 0 HG12 ILE A 24 11.406 14.012 -3.105 1.00 0.00 H new ATOM 0 HG13 ILE A 24 12.166 15.562 -3.407 1.00 0.00 H new ATOM 0 HG21 ILE A 24 11.445 12.817 -5.848 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.114 12.199 -5.858 1.00 0.00 H new ATOM 0 HG23 ILE A 24 12.098 11.996 -4.411 1.00 0.00 H new ATOM 0 HD11 ILE A 24 9.814 15.596 -4.071 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.866 15.809 -5.490 1.00 0.00 H new ATOM 0 HD13 ILE A 24 10.094 14.235 -5.183 1.00 0.00 H new ATOM 114 N SER A 25 15.099 15.918 -4.429 1.00 0.00 N ATOM 115 CA SER A 25 15.626 17.254 -4.180 1.00 0.00 C ATOM 116 C SER A 25 14.501 18.262 -3.983 1.00 0.00 C ATOM 117 O SER A 25 14.477 18.993 -2.993 1.00 0.00 O ATOM 118 CB SER A 25 16.526 17.683 -5.323 1.00 0.00 C ATOM 119 OG SER A 25 17.681 16.894 -5.408 1.00 0.00 O ATOM 0 H SER A 25 15.112 15.637 -5.409 1.00 0.00 H new ATOM 0 HA SER A 25 16.212 17.222 -3.261 1.00 0.00 H new ATOM 0 HB2 SER A 25 15.975 17.620 -6.261 1.00 0.00 H new ATOM 0 HB3 SER A 25 16.809 18.727 -5.189 1.00 0.00 H new ATOM 0 HG SER A 25 18.233 17.201 -6.157 1.00 0.00 H new ATOM 125 N ASP A 26 13.572 18.297 -4.932 1.00 0.00 N ATOM 126 CA ASP A 26 12.488 19.271 -4.908 1.00 0.00 C ATOM 127 C ASP A 26 11.353 18.855 -5.835 1.00 0.00 C ATOM 128 O ASP A 26 11.527 17.999 -6.700 1.00 0.00 O ATOM 129 CB ASP A 26 13.005 20.658 -5.299 1.00 0.00 C ATOM 130 CG ASP A 26 12.150 21.813 -4.795 1.00 0.00 C ATOM 131 OD1 ASP A 26 11.148 21.557 -4.172 1.00 0.00 O ATOM 132 OD2 ASP A 26 12.585 22.936 -4.897 1.00 0.00 O ATOM 0 H ASP A 26 13.548 17.661 -5.729 1.00 0.00 H new ATOM 0 HA ASP A 26 12.099 19.312 -3.891 1.00 0.00 H new ATOM 0 HB2 ASP A 26 14.018 20.777 -4.914 1.00 0.00 H new ATOM 0 HB3 ASP A 26 13.068 20.716 -6.386 1.00 0.00 H new ATOM 137 N ALA A 27 10.189 19.469 -5.647 1.00 0.00 N ATOM 138 CA ALA A 27 9.037 19.201 -6.500 1.00 0.00 C ATOM 139 C ALA A 27 9.302 19.634 -7.936 1.00 0.00 C ATOM 140 O ALA A 27 8.785 19.036 -8.880 1.00 0.00 O ATOM 141 CB ALA A 27 7.800 19.899 -5.952 1.00 0.00 C ATOM 0 H ALA A 27 10.019 20.155 -4.912 1.00 0.00 H new ATOM 0 HA ALA A 27 8.861 18.125 -6.502 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.948 19.690 -6.599 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.591 19.533 -4.947 1.00 0.00 H new ATOM 0 HB3 ALA A 27 7.974 20.974 -5.918 1.00 0.00 H new ATOM 147 N ALA A 28 10.109 20.677 -8.094 1.00 0.00 N ATOM 148 CA ALA A 28 10.557 21.107 -9.414 1.00 0.00 C ATOM 149 C ALA A 28 11.406 20.034 -10.084 1.00 0.00 C ATOM 150 O ALA A 28 11.496 19.978 -11.311 1.00 0.00 O ATOM 151 CB ALA A 28 11.330 22.413 -9.312 1.00 0.00 C ATOM 0 H ALA A 28 10.467 21.241 -7.323 1.00 0.00 H new ATOM 0 HA ALA A 28 9.675 21.270 -10.033 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.657 22.721 -10.305 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.687 23.184 -8.887 1.00 0.00 H new ATOM 0 HB3 ALA A 28 12.200 22.272 -8.671 1.00 0.00 H new ATOM 157 N GLN A 29 12.025 19.185 -9.272 1.00 0.00 N ATOM 158 CA GLN A 29 12.870 18.112 -9.786 1.00 0.00 C ATOM 159 C GLN A 29 12.132 16.780 -9.782 1.00 0.00 C ATOM 160 O GLN A 29 12.740 15.723 -9.945 1.00 0.00 O ATOM 161 CB GLN A 29 14.151 17.996 -8.956 1.00 0.00 C ATOM 162 CG GLN A 29 14.932 19.293 -8.828 1.00 0.00 C ATOM 163 CD GLN A 29 15.429 19.802 -10.168 1.00 0.00 C ATOM 164 OE1 GLN A 29 15.968 19.041 -10.976 1.00 0.00 O ATOM 165 NE2 GLN A 29 15.256 21.096 -10.410 1.00 0.00 N ATOM 0 H GLN A 29 11.958 19.218 -8.255 1.00 0.00 H new ATOM 0 HA GLN A 29 13.130 18.359 -10.815 1.00 0.00 H new ATOM 0 HB2 GLN A 29 13.893 17.641 -7.958 1.00 0.00 H new ATOM 0 HB3 GLN A 29 14.795 17.241 -9.406 1.00 0.00 H new ATOM 0 HG2 GLN A 29 14.299 20.051 -8.366 1.00 0.00 H new ATOM 0 HG3 GLN A 29 15.782 19.138 -8.163 1.00 0.00 H new ATOM 0 HE21 GLN A 29 14.805 21.689 -9.713 1.00 0.00 H new ATOM 0 HE22 GLN A 29 15.574 21.497 -11.292 1.00 0.00 H new ATOM 174 N LEU A 30 10.818 16.838 -9.596 1.00 0.00 N ATOM 175 CA LEU A 30 9.997 15.634 -9.545 1.00 0.00 C ATOM 176 C LEU A 30 9.190 15.463 -10.826 1.00 0.00 C ATOM 177 O LEU A 30 8.276 16.240 -11.103 1.00 0.00 O ATOM 178 CB LEU A 30 9.064 15.678 -8.329 1.00 0.00 C ATOM 179 CG LEU A 30 8.138 14.466 -8.171 1.00 0.00 C ATOM 180 CD1 LEU A 30 8.962 13.198 -7.990 1.00 0.00 C ATOM 181 CD2 LEU A 30 7.214 14.682 -6.982 1.00 0.00 C ATOM 0 H LEU A 30 10.298 17.707 -9.478 1.00 0.00 H new ATOM 0 HA LEU A 30 10.662 14.776 -9.449 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.671 15.771 -7.429 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.451 16.577 -8.394 1.00 0.00 H new ATOM 0 HG LEU A 30 7.532 14.353 -9.070 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.295 12.343 -7.879 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.599 13.050 -8.862 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.583 13.292 -7.099 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.556 13.820 -6.871 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.809 14.804 -6.077 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.614 15.577 -7.145 1.00 0.00 H new ATOM 193 N PRO A 31 9.533 14.442 -11.604 1.00 0.00 N ATOM 194 CA PRO A 31 8.871 14.196 -12.880 1.00 0.00 C ATOM 195 C PRO A 31 7.383 13.935 -12.688 1.00 0.00 C ATOM 196 O PRO A 31 6.971 13.339 -11.692 1.00 0.00 O ATOM 197 CB PRO A 31 9.602 12.976 -13.451 1.00 0.00 C ATOM 198 CG PRO A 31 10.934 12.995 -12.783 1.00 0.00 C ATOM 199 CD PRO A 31 10.676 13.510 -11.392 1.00 0.00 C ATOM 0 HA PRO A 31 8.921 15.052 -13.553 1.00 0.00 H new ATOM 0 HB2 PRO A 31 9.063 12.053 -13.236 1.00 0.00 H new ATOM 0 HB3 PRO A 31 9.700 13.043 -14.535 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.375 11.999 -12.758 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.632 13.639 -13.317 1.00 0.00 H new ATOM 0 HD2 PRO A 31 10.422 12.706 -10.701 1.00 0.00 H new ATOM 0 HD3 PRO A 31 11.546 14.021 -10.980 1.00 0.00 H new ATOM 207 N HIS A 32 6.580 14.384 -13.646 1.00 0.00 N ATOM 208 CA HIS A 32 5.166 14.031 -13.690 1.00 0.00 C ATOM 209 C HIS A 32 4.975 12.574 -14.093 1.00 0.00 C ATOM 210 O HIS A 32 5.821 11.992 -14.770 1.00 0.00 O ATOM 211 CB HIS A 32 4.409 14.946 -14.657 1.00 0.00 C ATOM 212 CG HIS A 32 4.094 16.294 -14.087 1.00 0.00 C ATOM 213 ND1 HIS A 32 3.131 16.486 -13.119 1.00 0.00 N ATOM 214 CD2 HIS A 32 4.613 17.517 -14.350 1.00 0.00 C ATOM 215 CE1 HIS A 32 3.072 17.770 -12.810 1.00 0.00 C ATOM 216 NE2 HIS A 32 3.961 18.416 -13.543 1.00 0.00 N ATOM 0 H HIS A 32 6.885 14.994 -14.404 1.00 0.00 H new ATOM 0 HA HIS A 32 4.760 14.166 -12.687 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.002 15.074 -15.562 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.479 14.459 -14.951 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.394 17.743 -15.061 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.410 18.215 -12.082 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.135 19.421 -13.514 1.00 0.00 H new ATOM 224 N ASP A 33 3.858 11.992 -13.673 1.00 0.00 N ATOM 225 CA ASP A 33 2.827 12.735 -12.958 1.00 0.00 C ATOM 226 C ASP A 33 3.037 12.658 -11.452 1.00 0.00 C ATOM 227 O ASP A 33 3.556 11.667 -10.937 1.00 0.00 O ATOM 228 CB ASP A 33 1.436 12.211 -13.323 1.00 0.00 C ATOM 229 CG ASP A 33 1.057 12.397 -14.786 1.00 0.00 C ATOM 230 OD1 ASP A 33 1.231 13.481 -15.290 1.00 0.00 O ATOM 231 OD2 ASP A 33 0.746 11.423 -15.428 1.00 0.00 O ATOM 0 H ASP A 33 3.643 11.005 -13.816 1.00 0.00 H new ATOM 0 HA ASP A 33 2.901 13.780 -13.259 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.386 11.150 -13.079 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.696 12.716 -12.702 1.00 0.00 H new ATOM 236 N TYR A 34 2.628 13.709 -10.748 1.00 0.00 N ATOM 237 CA TYR A 34 2.666 13.716 -9.290 1.00 0.00 C ATOM 238 C TYR A 34 1.645 14.691 -8.719 1.00 0.00 C ATOM 239 O TYR A 34 1.114 15.540 -9.435 1.00 0.00 O ATOM 240 CB TYR A 34 4.067 14.073 -8.792 1.00 0.00 C ATOM 241 CG TYR A 34 4.475 15.501 -9.079 1.00 0.00 C ATOM 242 CD1 TYR A 34 4.151 16.524 -8.201 1.00 0.00 C ATOM 243 CD2 TYR A 34 5.186 15.820 -10.226 1.00 0.00 C ATOM 244 CE1 TYR A 34 4.521 17.830 -8.458 1.00 0.00 C ATOM 245 CE2 TYR A 34 5.562 17.122 -10.494 1.00 0.00 C ATOM 246 CZ TYR A 34 5.228 18.125 -9.607 1.00 0.00 C ATOM 247 OH TYR A 34 5.601 19.423 -9.868 1.00 0.00 O ATOM 0 H TYR A 34 2.266 14.567 -11.164 1.00 0.00 H new ATOM 0 HA TYR A 34 2.413 12.714 -8.945 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.114 13.901 -7.717 1.00 0.00 H new ATOM 0 HB3 TYR A 34 4.789 13.400 -9.254 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.600 16.296 -7.301 1.00 0.00 H new ATOM 0 HD2 TYR A 34 5.450 15.037 -10.922 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.259 18.615 -7.765 1.00 0.00 H new ATOM 0 HE2 TYR A 34 6.114 17.354 -11.393 1.00 0.00 H new ATOM 0 HH TYR A 34 6.092 19.458 -10.715 1.00 0.00 H new ATOM 257 N CYS A 35 1.373 14.564 -7.424 1.00 0.00 N ATOM 258 CA CYS A 35 0.469 15.479 -6.737 1.00 0.00 C ATOM 259 C CYS A 35 1.046 15.923 -5.399 1.00 0.00 C ATOM 260 O CYS A 35 2.097 15.443 -4.976 1.00 0.00 O ATOM 261 CB CYS A 35 -0.781 14.625 -6.529 1.00 0.00 C ATOM 262 SG CYS A 35 -1.553 14.039 -8.055 1.00 0.00 S ATOM 0 H CYS A 35 1.767 13.835 -6.829 1.00 0.00 H new ATOM 0 HA CYS A 35 0.284 16.397 -7.294 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.518 13.763 -5.916 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.512 15.205 -5.967 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.600 13.325 -7.765 1.00 0.00 H new ATOM 268 N THR A 36 0.352 16.843 -4.737 1.00 0.00 N ATOM 269 CA THR A 36 0.783 17.337 -3.435 1.00 0.00 C ATOM 270 C THR A 36 -0.412 17.678 -2.553 1.00 0.00 C ATOM 271 O THR A 36 -1.473 18.059 -3.048 1.00 0.00 O ATOM 272 CB THR A 36 1.680 18.582 -3.571 1.00 0.00 C ATOM 273 OG1 THR A 36 2.190 18.949 -2.283 1.00 0.00 O ATOM 274 CG2 THR A 36 0.892 19.746 -4.151 1.00 0.00 C ATOM 0 H THR A 36 -0.512 17.262 -5.081 1.00 0.00 H new ATOM 0 HA THR A 36 1.358 16.536 -2.970 1.00 0.00 H new ATOM 0 HB THR A 36 2.505 18.345 -4.242 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.278 18.148 -1.726 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.542 20.617 -4.240 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.513 19.474 -5.136 1.00 0.00 H new ATOM 0 HG23 THR A 36 0.056 19.983 -3.493 1.00 0.00 H new HETATM 282 N TPO A 37 -0.232 17.542 -1.244 1.00 0.00 N HETATM 283 CA TPO A 37 -1.273 17.897 -0.286 1.00 0.00 C HETATM 284 CB TPO A 37 -1.261 16.960 0.935 1.00 0.00 C HETATM 285 CG2 TPO A 37 -1.191 15.507 0.493 1.00 0.00 C HETATM 286 OG1 TPO A 37 -0.126 17.260 1.759 1.00 0.00 O HETATM 287 P TPO A 37 -0.133 16.893 3.329 1.00 0.00 P HETATM 288 O1P TPO A 37 1.230 17.347 3.915 1.00 0.00 O HETATM 289 O2P TPO A 37 -0.320 15.358 3.443 1.00 0.00 O HETATM 290 O3P TPO A 37 -1.315 17.661 3.977 1.00 0.00 O HETATM 291 C TPO A 37 -1.118 19.336 0.187 1.00 0.00 C HETATM 292 O TPO A 37 -0.066 19.949 0.007 1.00 0.00 O HETATM 0 HG23 TPO A 37 -2.058 15.272 -0.124 1.00 0.00 H new HETATM 0 HG22 TPO A 37 -0.281 15.346 -0.085 1.00 0.00 H new HETATM 0 HG21 TPO A 37 -1.183 14.860 1.370 1.00 0.00 H new HETATM 0 HB TPO A 37 -2.181 17.113 1.500 1.00 0.00 H new HETATM 0 HA TPO A 37 -2.226 17.789 -0.804 1.00 0.00 H new HETATM 0 H TPO A 37 0.388 16.755 -1.055 1.00 0.00 H new ATOM 299 N PRO A 38 -2.171 19.871 0.795 1.00 0.00 N ATOM 300 CA PRO A 38 -2.180 21.262 1.232 1.00 0.00 C ATOM 301 C PRO A 38 -0.996 21.562 2.142 1.00 0.00 C ATOM 302 O PRO A 38 -0.484 22.681 2.162 1.00 0.00 O ATOM 303 CB PRO A 38 -3.520 21.418 1.958 1.00 0.00 C ATOM 304 CG PRO A 38 -4.413 20.415 1.310 1.00 0.00 C ATOM 305 CD PRO A 38 -3.529 19.238 0.996 1.00 0.00 C ATOM 0 HA PRO A 38 -2.082 21.965 0.404 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -3.418 21.227 3.026 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -3.914 22.429 1.851 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -5.229 20.128 1.974 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -4.866 20.819 0.405 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.519 18.513 1.810 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -3.863 18.710 0.103 1.00 0.00 H new ATOM 313 N GLY A 39 -0.565 20.555 2.894 1.00 0.00 N ATOM 314 CA GLY A 39 0.572 20.704 3.794 1.00 0.00 C ATOM 315 C GLY A 39 1.858 20.966 3.020 1.00 0.00 C ATOM 316 O GLY A 39 2.748 21.669 3.499 1.00 0.00 O ATOM 0 H GLY A 39 -0.986 19.626 2.898 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.387 21.526 4.485 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.684 19.802 4.395 1.00 0.00 H new ATOM 320 N GLY A 40 1.948 20.399 1.823 1.00 0.00 N ATOM 321 CA GLY A 40 3.096 20.621 0.954 1.00 0.00 C ATOM 322 C GLY A 40 3.900 19.341 0.763 1.00 0.00 C ATOM 323 O GLY A 40 5.041 19.375 0.303 1.00 0.00 O ATOM 0 H GLY A 40 1.237 19.781 1.432 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.756 20.988 -0.015 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.735 21.394 1.382 1.00 0.00 H new ATOM 327 N THR A 41 3.297 18.212 1.121 1.00 0.00 N ATOM 328 CA THR A 41 3.943 16.914 0.958 1.00 0.00 C ATOM 329 C THR A 41 3.692 16.346 -0.433 1.00 0.00 C ATOM 330 O THR A 41 2.547 16.240 -0.874 1.00 0.00 O ATOM 331 CB THR A 41 3.452 15.903 2.010 1.00 0.00 C ATOM 332 OG1 THR A 41 3.810 16.361 3.321 1.00 0.00 O ATOM 333 CG2 THR A 41 4.074 14.536 1.768 1.00 0.00 C ATOM 0 H THR A 41 2.362 18.169 1.526 1.00 0.00 H new ATOM 0 HA THR A 41 5.012 17.076 1.094 1.00 0.00 H new ATOM 0 HB THR A 41 2.368 15.817 1.930 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.033 16.782 3.744 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.715 13.835 2.521 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.794 14.179 0.777 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.159 14.614 1.832 1.00 0.00 H new ATOM 341 N LEU A 42 4.768 15.982 -1.121 1.00 0.00 N ATOM 342 CA LEU A 42 4.669 15.453 -2.477 1.00 0.00 C ATOM 343 C LEU A 42 4.429 13.950 -2.466 1.00 0.00 C ATOM 344 O LEU A 42 4.968 13.231 -1.624 1.00 0.00 O ATOM 345 CB LEU A 42 5.940 15.785 -3.268 1.00 0.00 C ATOM 346 CG LEU A 42 5.950 17.166 -3.938 1.00 0.00 C ATOM 347 CD1 LEU A 42 4.913 17.214 -5.051 1.00 0.00 C ATOM 348 CD2 LEU A 42 5.673 18.238 -2.895 1.00 0.00 C ATOM 0 H LEU A 42 5.721 16.043 -0.762 1.00 0.00 H new ATOM 0 HA LEU A 42 3.815 15.925 -2.963 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.795 15.719 -2.595 1.00 0.00 H new ATOM 0 HB3 LEU A 42 6.080 15.025 -4.037 1.00 0.00 H new ATOM 0 HG LEU A 42 6.930 17.350 -4.378 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.928 18.198 -5.520 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.144 16.453 -5.796 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.923 17.026 -4.635 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.680 19.219 -3.371 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.697 18.061 -2.442 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.443 18.203 -2.124 1.00 0.00 H new ATOM 360 N PHE A 43 3.615 13.479 -3.404 1.00 0.00 N ATOM 361 CA PHE A 43 3.348 12.052 -3.542 1.00 0.00 C ATOM 362 C PHE A 43 2.927 11.705 -4.964 1.00 0.00 C ATOM 363 O PHE A 43 2.582 12.585 -5.751 1.00 0.00 O ATOM 364 CB PHE A 43 2.268 11.613 -2.551 1.00 0.00 C ATOM 365 CG PHE A 43 0.912 12.193 -2.836 1.00 0.00 C ATOM 366 CD1 PHE A 43 0.565 13.450 -2.365 1.00 0.00 C ATOM 367 CD2 PHE A 43 -0.020 11.482 -3.579 1.00 0.00 C ATOM 368 CE1 PHE A 43 -0.682 13.984 -2.626 1.00 0.00 C ATOM 369 CE2 PHE A 43 -1.268 12.014 -3.842 1.00 0.00 C ATOM 370 CZ PHE A 43 -1.599 13.264 -3.365 1.00 0.00 C ATOM 0 H PHE A 43 3.128 14.066 -4.081 1.00 0.00 H new ATOM 0 HA PHE A 43 4.271 11.516 -3.321 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.198 10.525 -2.563 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.572 11.902 -1.545 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.278 14.019 -1.787 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.233 10.502 -3.956 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -0.939 14.964 -2.252 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.984 11.450 -4.421 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.575 13.680 -3.569 1.00 0.00 H new ATOM 380 N SER A 44 2.958 10.415 -5.286 1.00 0.00 N ATOM 381 CA SER A 44 2.438 9.932 -6.560 1.00 0.00 C ATOM 382 C SER A 44 2.081 8.454 -6.484 1.00 0.00 C ATOM 383 O SER A 44 2.821 7.655 -5.909 1.00 0.00 O ATOM 384 CB SER A 44 3.450 10.175 -7.662 1.00 0.00 C ATOM 385 OG SER A 44 2.984 9.740 -8.910 1.00 0.00 O ATOM 0 H SER A 44 3.338 9.686 -4.682 1.00 0.00 H new ATOM 0 HA SER A 44 1.527 10.485 -6.787 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.682 11.239 -7.713 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.379 9.657 -7.422 1.00 0.00 H new ATOM 0 HG SER A 44 3.189 10.416 -9.589 1.00 0.00 H new ATOM 391 N THR A 45 0.942 8.094 -7.066 1.00 0.00 N ATOM 392 CA THR A 45 0.469 6.716 -7.039 1.00 0.00 C ATOM 393 C THR A 45 0.564 6.073 -8.416 1.00 0.00 C ATOM 394 O THR A 45 0.061 6.615 -9.401 1.00 0.00 O ATOM 395 CB THR A 45 -0.986 6.627 -6.541 1.00 0.00 C ATOM 396 OG1 THR A 45 -1.072 7.158 -5.213 1.00 0.00 O ATOM 397 CG2 THR A 45 -1.460 5.181 -6.537 1.00 0.00 C ATOM 0 H THR A 45 0.328 8.740 -7.563 1.00 0.00 H new ATOM 0 HA THR A 45 1.114 6.177 -6.345 1.00 0.00 H new ATOM 0 HB THR A 45 -1.621 7.205 -7.213 1.00 0.00 H new ATOM 0 HG1 THR A 45 -1.998 7.102 -4.898 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.490 5.137 -6.182 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.407 4.778 -7.548 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.823 4.591 -5.877 1.00 0.00 H new HETATM 405 N TPO A 46 1.212 4.915 -8.481 1.00 0.00 N HETATM 406 CA TPO A 46 1.414 4.219 -9.746 1.00 0.00 C HETATM 407 CB TPO A 46 2.714 3.395 -9.736 1.00 0.00 C HETATM 408 CG2 TPO A 46 3.886 4.250 -9.279 1.00 0.00 C HETATM 409 OG1 TPO A 46 2.569 2.278 -8.848 1.00 0.00 O HETATM 410 P TPO A 46 3.491 0.966 -9.022 1.00 0.00 P HETATM 411 O1P TPO A 46 3.080 -0.037 -7.913 1.00 0.00 O HETATM 412 O2P TPO A 46 4.967 1.416 -8.865 1.00 0.00 O HETATM 413 O3P TPO A 46 3.218 0.395 -10.438 1.00 0.00 O HETATM 414 C TPO A 46 0.243 3.297 -10.061 1.00 0.00 C HETATM 415 O TPO A 46 -0.568 2.988 -9.188 1.00 0.00 O HETATM 0 HG23 TPO A 46 4.008 5.093 -9.959 1.00 0.00 H new HETATM 0 HG22 TPO A 46 3.695 4.620 -8.272 1.00 0.00 H new HETATM 0 HG21 TPO A 46 4.796 3.650 -9.279 1.00 0.00 H new HETATM 0 HB TPO A 46 2.908 3.042 -10.749 1.00 0.00 H new HETATM 0 HA TPO A 46 1.486 4.986 -10.517 1.00 0.00 H new HETATM 0 H TPO A 46 1.895 4.816 -7.730 1.00 0.00 H new ATOM 422 N PRO A 47 0.159 2.861 -11.313 1.00 0.00 N ATOM 423 CA PRO A 47 -0.950 2.029 -11.763 1.00 0.00 C ATOM 424 C PRO A 47 -1.071 0.768 -10.917 1.00 0.00 C ATOM 425 O PRO A 47 -2.162 0.221 -10.752 1.00 0.00 O ATOM 426 CB PRO A 47 -0.613 1.713 -13.223 1.00 0.00 C ATOM 427 CG PRO A 47 0.224 2.863 -13.669 1.00 0.00 C ATOM 428 CD PRO A 47 1.048 3.247 -12.469 1.00 0.00 C ATOM 0 HA PRO A 47 -1.916 2.525 -11.667 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -0.072 0.771 -13.311 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -1.515 1.620 -13.828 1.00 0.00 H new ATOM 0 HG2 PRO A 47 0.860 2.584 -14.509 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -0.397 3.695 -14.002 1.00 0.00 H new ATOM 0 HD2 PRO A 47 1.998 2.713 -12.444 1.00 0.00 H new ATOM 0 HD3 PRO A 47 1.280 4.312 -12.462 1.00 0.00 H new ATOM 436 N GLY A 48 0.056 0.311 -10.381 1.00 0.00 N ATOM 437 CA GLY A 48 0.078 -0.890 -9.554 1.00 0.00 C ATOM 438 C GLY A 48 -0.709 -0.687 -8.266 1.00 0.00 C ATOM 439 O GLY A 48 -1.203 -1.645 -7.672 1.00 0.00 O ATOM 0 H GLY A 48 0.966 0.754 -10.505 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.342 -1.727 -10.112 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.109 -1.152 -9.316 1.00 0.00 H new ATOM 443 N GLY A 49 -0.823 0.566 -7.840 1.00 0.00 N ATOM 444 CA GLY A 49 -1.603 0.905 -6.655 1.00 0.00 C ATOM 445 C GLY A 49 -0.708 1.423 -5.536 1.00 0.00 C ATOM 446 O GLY A 49 -1.190 1.986 -4.554 1.00 0.00 O ATOM 0 H GLY A 49 -0.385 1.365 -8.298 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -2.346 1.661 -6.909 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.148 0.026 -6.311 1.00 0.00 H new ATOM 450 N THR A 50 0.596 1.228 -5.691 1.00 0.00 N ATOM 451 CA THR A 50 1.562 1.672 -4.692 1.00 0.00 C ATOM 452 C THR A 50 1.615 3.193 -4.617 1.00 0.00 C ATOM 453 O THR A 50 1.746 3.870 -5.636 1.00 0.00 O ATOM 454 CB THR A 50 2.972 1.133 -4.990 1.00 0.00 C ATOM 455 OG1 THR A 50 2.939 -0.300 -5.042 1.00 0.00 O ATOM 456 CG2 THR A 50 3.951 1.575 -3.913 1.00 0.00 C ATOM 0 H THR A 50 1.010 0.765 -6.500 1.00 0.00 H new ATOM 0 HA THR A 50 1.228 1.275 -3.733 1.00 0.00 H new ATOM 0 HB THR A 50 3.300 1.530 -5.950 1.00 0.00 H new ATOM 0 HG1 THR A 50 2.974 -0.594 -5.976 1.00 0.00 H new ATOM 0 HG21 THR A 50 4.943 1.184 -4.140 1.00 0.00 H new ATOM 0 HG22 THR A 50 3.988 2.664 -3.880 1.00 0.00 H new ATOM 0 HG23 THR A 50 3.624 1.194 -2.946 1.00 0.00 H new ATOM 464 N ARG A 51 1.514 3.724 -3.403 1.00 0.00 N ATOM 465 CA ARG A 51 1.605 5.163 -3.187 1.00 0.00 C ATOM 466 C ARG A 51 3.007 5.566 -2.750 1.00 0.00 C ATOM 467 O ARG A 51 3.480 5.157 -1.690 1.00 0.00 O ATOM 468 CB ARG A 51 0.551 5.663 -2.210 1.00 0.00 C ATOM 469 CG ARG A 51 0.528 7.171 -2.013 1.00 0.00 C ATOM 470 CD ARG A 51 -0.539 7.652 -1.097 1.00 0.00 C ATOM 471 NE ARG A 51 -0.588 9.096 -0.936 1.00 0.00 N ATOM 472 CZ ARG A 51 -1.337 9.739 -0.019 1.00 0.00 C ATOM 473 NH1 ARG A 51 -2.129 9.074 0.794 1.00 0.00 N ATOM 474 NH2 ARG A 51 -1.274 11.058 0.026 1.00 0.00 N ATOM 0 H ARG A 51 1.369 3.179 -2.553 1.00 0.00 H new ATOM 0 HA ARG A 51 1.402 5.645 -4.143 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -0.430 5.341 -2.560 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.717 5.187 -1.244 1.00 0.00 H new ATOM 0 HG2 ARG A 51 1.495 7.490 -1.624 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.401 7.651 -2.984 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -1.503 7.308 -1.470 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -0.394 7.194 -0.118 1.00 0.00 H new ATOM 0 HE ARG A 51 -0.015 9.662 -1.561 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -2.182 8.057 0.735 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -2.690 9.575 1.483 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -0.670 11.562 -0.623 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -1.830 11.572 0.710 1.00 0.00 H new ATOM 488 N ILE A 52 3.668 6.373 -3.573 1.00 0.00 N ATOM 489 CA ILE A 52 5.015 6.843 -3.267 1.00 0.00 C ATOM 490 C ILE A 52 4.980 8.207 -2.589 1.00 0.00 C ATOM 491 O ILE A 52 4.450 9.172 -3.140 1.00 0.00 O ATOM 492 CB ILE A 52 5.883 6.932 -4.534 1.00 0.00 C ATOM 493 CG1 ILE A 52 6.002 5.558 -5.199 1.00 0.00 C ATOM 494 CG2 ILE A 52 7.260 7.485 -4.198 1.00 0.00 C ATOM 495 CD1 ILE A 52 6.641 5.594 -6.569 1.00 0.00 C ATOM 0 H ILE A 52 3.293 6.716 -4.458 1.00 0.00 H new ATOM 0 HA ILE A 52 5.456 6.114 -2.587 1.00 0.00 H new ATOM 0 HB ILE A 52 5.401 7.613 -5.236 1.00 0.00 H new ATOM 0 HG12 ILE A 52 6.586 4.902 -4.553 1.00 0.00 H new ATOM 0 HG13 ILE A 52 5.008 5.119 -5.284 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.861 7.541 -5.106 1.00 0.00 H new ATOM 0 HG22 ILE A 52 7.157 8.482 -3.769 1.00 0.00 H new ATOM 0 HG23 ILE A 52 7.750 6.829 -3.479 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.690 4.583 -6.974 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.046 6.222 -7.232 1.00 0.00 H new ATOM 0 HD13 ILE A 52 7.649 6.002 -6.490 1.00 0.00 H new ATOM 507 N ILE A 53 5.549 8.280 -1.390 1.00 0.00 N ATOM 508 CA ILE A 53 5.667 9.545 -0.675 1.00 0.00 C ATOM 509 C ILE A 53 7.064 10.134 -0.824 1.00 0.00 C ATOM 510 O ILE A 53 8.060 9.479 -0.519 1.00 0.00 O ATOM 511 CB ILE A 53 5.348 9.380 0.822 1.00 0.00 C ATOM 512 CG1 ILE A 53 3.970 8.738 1.006 1.00 0.00 C ATOM 513 CG2 ILE A 53 5.412 10.724 1.532 1.00 0.00 C ATOM 514 CD1 ILE A 53 2.840 9.529 0.387 1.00 0.00 C ATOM 0 H ILE A 53 5.936 7.477 -0.893 1.00 0.00 H new ATOM 0 HA ILE A 53 4.940 10.225 -1.119 1.00 0.00 H new ATOM 0 HB ILE A 53 6.096 8.723 1.265 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.984 7.739 0.569 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.775 8.617 2.072 1.00 0.00 H new ATOM 0 HG21 ILE A 53 5.184 10.588 2.589 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.413 11.143 1.428 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.685 11.405 1.088 1.00 0.00 H new ATOM 0 HD11 ILE A 53 1.896 9.011 0.559 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.798 10.519 0.840 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.010 9.628 -0.685 1.00 0.00 H new ATOM 526 N TYR A 54 7.130 11.374 -1.296 1.00 0.00 N ATOM 527 CA TYR A 54 8.401 11.988 -1.663 1.00 0.00 C ATOM 528 C TYR A 54 8.893 12.930 -0.572 1.00 0.00 C ATOM 529 O TYR A 54 8.194 13.866 -0.183 1.00 0.00 O ATOM 530 CB TYR A 54 8.268 12.744 -2.988 1.00 0.00 C ATOM 531 CG TYR A 54 8.012 11.849 -4.180 1.00 0.00 C ATOM 532 CD1 TYR A 54 9.039 11.110 -4.748 1.00 0.00 C ATOM 533 CD2 TYR A 54 6.746 11.748 -4.737 1.00 0.00 C ATOM 534 CE1 TYR A 54 8.813 10.292 -5.837 1.00 0.00 C ATOM 535 CE2 TYR A 54 6.507 10.933 -5.826 1.00 0.00 C ATOM 536 CZ TYR A 54 7.544 10.206 -6.374 1.00 0.00 C ATOM 537 OH TYR A 54 7.312 9.393 -7.459 1.00 0.00 O ATOM 0 H TYR A 54 6.317 11.975 -1.434 1.00 0.00 H new ATOM 0 HA TYR A 54 9.134 11.190 -1.782 1.00 0.00 H new ATOM 0 HB2 TYR A 54 7.454 13.464 -2.905 1.00 0.00 H new ATOM 0 HB3 TYR A 54 9.180 13.314 -3.163 1.00 0.00 H new ATOM 0 HD1 TYR A 54 10.033 11.176 -4.331 1.00 0.00 H new ATOM 0 HD2 TYR A 54 5.932 12.317 -4.312 1.00 0.00 H new ATOM 0 HE1 TYR A 54 9.624 9.723 -6.266 1.00 0.00 H new ATOM 0 HE2 TYR A 54 5.514 10.865 -6.246 1.00 0.00 H new ATOM 0 HH TYR A 54 7.932 8.634 -7.438 1.00 0.00 H new ATOM 547 N ASP A 55 10.101 12.676 -0.079 1.00 0.00 N ATOM 548 CA ASP A 55 10.730 13.557 0.899 1.00 0.00 C ATOM 549 C ASP A 55 11.697 14.524 0.229 1.00 0.00 C ATOM 550 O ASP A 55 12.793 14.138 -0.178 1.00 0.00 O ATOM 551 CB ASP A 55 11.460 12.737 1.966 1.00 0.00 C ATOM 552 CG ASP A 55 12.115 13.570 3.059 1.00 0.00 C ATOM 553 OD1 ASP A 55 12.098 14.773 2.953 1.00 0.00 O ATOM 554 OD2 ASP A 55 12.486 13.010 4.064 1.00 0.00 O ATOM 0 H ASP A 55 10.664 11.867 -0.341 1.00 0.00 H new ATOM 0 HA ASP A 55 9.943 14.140 1.377 1.00 0.00 H new ATOM 0 HB2 ASP A 55 10.751 12.049 2.426 1.00 0.00 H new ATOM 0 HB3 ASP A 55 12.225 12.130 1.481 1.00 0.00 H new ATOM 559 N ARG A 56 11.285 15.782 0.117 1.00 0.00 N ATOM 560 CA ARG A 56 12.088 16.794 -0.559 1.00 0.00 C ATOM 561 C ARG A 56 13.239 17.263 0.321 1.00 0.00 C ATOM 562 O ARG A 56 13.056 17.527 1.510 1.00 0.00 O ATOM 563 CB ARG A 56 11.246 17.964 -1.045 1.00 0.00 C ATOM 564 CG ARG A 56 10.270 17.630 -2.162 1.00 0.00 C ATOM 565 CD ARG A 56 9.132 18.576 -2.285 1.00 0.00 C ATOM 566 NE ARG A 56 9.521 19.965 -2.468 1.00 0.00 N ATOM 567 CZ ARG A 56 8.844 21.021 -1.976 1.00 0.00 C ATOM 568 NH1 ARG A 56 7.726 20.855 -1.305 1.00 0.00 N ATOM 569 NH2 ARG A 56 9.322 22.231 -2.207 1.00 0.00 N ATOM 0 H ARG A 56 10.398 16.126 0.486 1.00 0.00 H new ATOM 0 HA ARG A 56 12.515 16.324 -1.445 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.686 18.365 -0.200 1.00 0.00 H new ATOM 0 HB3 ARG A 56 11.913 18.754 -1.389 1.00 0.00 H new ATOM 0 HG2 ARG A 56 10.812 17.608 -3.107 1.00 0.00 H new ATOM 0 HG3 ARG A 56 9.877 16.627 -1.997 1.00 0.00 H new ATOM 0 HD2 ARG A 56 8.512 18.271 -3.128 1.00 0.00 H new ATOM 0 HD3 ARG A 56 8.514 18.500 -1.390 1.00 0.00 H new ATOM 0 HE ARG A 56 10.366 20.153 -3.007 1.00 0.00 H new ATOM 0 HH11 ARG A 56 7.359 19.916 -1.150 1.00 0.00 H new ATOM 0 HH12 ARG A 56 7.226 21.665 -0.939 1.00 0.00 H new ATOM 0 HH21 ARG A 56 10.181 22.346 -2.745 1.00 0.00 H new ATOM 0 HH22 ARG A 56 8.832 23.050 -1.848 1.00 0.00 H new ATOM 583 N LYS A 57 14.425 17.364 -0.269 1.00 0.00 N ATOM 584 CA LYS A 57 15.536 18.067 0.361 1.00 0.00 C ATOM 585 C LYS A 57 15.151 19.496 0.722 1.00 0.00 C ATOM 586 O LYS A 57 15.516 19.999 1.785 1.00 0.00 O ATOM 587 CB LYS A 57 16.760 18.068 -0.557 1.00 0.00 C ATOM 588 CG LYS A 57 17.960 18.826 -0.005 1.00 0.00 C ATOM 589 CD LYS A 57 19.140 18.766 -0.964 1.00 0.00 C ATOM 590 CE LYS A 57 20.320 19.572 -0.441 1.00 0.00 C ATOM 591 NZ LYS A 57 21.491 19.502 -1.356 1.00 0.00 N ATOM 0 H LYS A 57 14.642 16.967 -1.183 1.00 0.00 H new ATOM 0 HA LYS A 57 15.785 17.539 1.281 1.00 0.00 H new ATOM 0 HB2 LYS A 57 17.055 17.037 -0.750 1.00 0.00 H new ATOM 0 HB3 LYS A 57 16.480 18.504 -1.516 1.00 0.00 H new ATOM 0 HG2 LYS A 57 17.686 19.866 0.173 1.00 0.00 H new ATOM 0 HG3 LYS A 57 18.249 18.403 0.957 1.00 0.00 H new ATOM 0 HD2 LYS A 57 19.441 17.728 -1.109 1.00 0.00 H new ATOM 0 HD3 LYS A 57 18.839 19.149 -1.939 1.00 0.00 H new ATOM 0 HE2 LYS A 57 20.021 20.612 -0.314 1.00 0.00 H new ATOM 0 HE3 LYS A 57 20.606 19.200 0.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 22.273 20.064 -0.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 21.793 18.512 -1.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 21.227 19.881 -2.288 1.00 0.00 H new ATOM 605 N PHE A 58 14.411 20.147 -0.170 1.00 0.00 N ATOM 606 CA PHE A 58 13.932 21.502 0.074 1.00 0.00 C ATOM 607 C PHE A 58 12.448 21.510 0.415 1.00 0.00 C ATOM 608 O PHE A 58 11.705 22.389 -0.021 1.00 0.00 O ATOM 609 CB PHE A 58 14.197 22.390 -1.144 1.00 0.00 C ATOM 610 CG PHE A 58 15.647 22.471 -1.532 1.00 0.00 C ATOM 611 CD1 PHE A 58 16.550 23.179 -0.754 1.00 0.00 C ATOM 612 CD2 PHE A 58 16.109 21.837 -2.675 1.00 0.00 C ATOM 613 CE1 PHE A 58 17.882 23.255 -1.109 1.00 0.00 C ATOM 614 CE2 PHE A 58 17.443 21.911 -3.034 1.00 0.00 C ATOM 615 CZ PHE A 58 18.329 22.619 -2.251 1.00 0.00 C ATOM 0 H PHE A 58 14.130 19.757 -1.070 1.00 0.00 H new ATOM 0 HA PHE A 58 14.479 21.900 0.929 1.00 0.00 H new ATOM 0 HB2 PHE A 58 13.625 22.010 -1.990 1.00 0.00 H new ATOM 0 HB3 PHE A 58 13.829 23.395 -0.936 1.00 0.00 H new ATOM 0 HD1 PHE A 58 16.207 23.677 0.141 1.00 0.00 H new ATOM 0 HD2 PHE A 58 15.420 21.279 -3.292 1.00 0.00 H new ATOM 0 HE1 PHE A 58 18.574 23.811 -0.494 1.00 0.00 H new ATOM 0 HE2 PHE A 58 17.790 21.414 -3.928 1.00 0.00 H new ATOM 0 HZ PHE A 58 19.371 22.677 -2.530 1.00 0.00 H new ATOM 625 N LEU A 59 12.021 20.524 1.197 1.00 0.00 N ATOM 626 CA LEU A 59 10.624 20.417 1.602 1.00 0.00 C ATOM 627 C LEU A 59 10.167 21.670 2.339 1.00 0.00 C ATOM 628 O LEU A 59 10.761 22.062 3.343 1.00 0.00 O ATOM 629 CB LEU A 59 10.420 19.177 2.480 1.00 0.00 C ATOM 630 CG LEU A 59 8.964 18.878 2.860 1.00 0.00 C ATOM 631 CD1 LEU A 59 8.154 18.557 1.612 1.00 0.00 C ATOM 632 CD2 LEU A 59 8.924 17.719 3.844 1.00 0.00 C ATOM 0 H LEU A 59 12.623 19.787 1.563 1.00 0.00 H new ATOM 0 HA LEU A 59 10.017 20.317 0.702 1.00 0.00 H new ATOM 0 HB2 LEU A 59 10.828 18.311 1.958 1.00 0.00 H new ATOM 0 HB3 LEU A 59 11.000 19.300 3.395 1.00 0.00 H new ATOM 0 HG LEU A 59 8.524 19.755 3.334 1.00 0.00 H new ATOM 0 HD11 LEU A 59 7.122 18.346 1.892 1.00 0.00 H new ATOM 0 HD12 LEU A 59 8.179 19.409 0.933 1.00 0.00 H new ATOM 0 HD13 LEU A 59 8.580 17.685 1.116 1.00 0.00 H new ATOM 0 HD21 LEU A 59 7.890 17.507 4.114 1.00 0.00 H new ATOM 0 HD22 LEU A 59 9.368 16.836 3.384 1.00 0.00 H new ATOM 0 HD23 LEU A 59 9.486 17.983 4.740 1.00 0.00 H new ATOM 644 N LEU A 60 9.109 22.293 1.834 1.00 0.00 N ATOM 645 CA LEU A 60 8.553 23.488 2.459 1.00 0.00 C ATOM 646 C LEU A 60 7.630 23.127 3.616 1.00 0.00 C ATOM 647 O LEU A 60 7.403 23.933 4.517 1.00 0.00 O ATOM 648 CB LEU A 60 7.802 24.330 1.420 1.00 0.00 C ATOM 649 CG LEU A 60 8.671 24.911 0.298 1.00 0.00 C ATOM 650 CD1 LEU A 60 7.798 25.637 -0.716 1.00 0.00 C ATOM 651 CD2 LEU A 60 9.704 25.855 0.893 1.00 0.00 C ATOM 0 H LEU A 60 8.618 21.991 0.993 1.00 0.00 H new ATOM 0 HA LEU A 60 9.379 24.075 2.860 1.00 0.00 H new ATOM 0 HB2 LEU A 60 7.022 23.714 0.972 1.00 0.00 H new ATOM 0 HB3 LEU A 60 7.303 25.152 1.934 1.00 0.00 H new ATOM 0 HG LEU A 60 9.190 24.102 -0.216 1.00 0.00 H new ATOM 0 HD11 LEU A 60 8.424 26.046 -1.509 1.00 0.00 H new ATOM 0 HD12 LEU A 60 7.080 24.938 -1.145 1.00 0.00 H new ATOM 0 HD13 LEU A 60 7.263 26.448 -0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 60 10.322 26.268 0.095 1.00 0.00 H new ATOM 0 HD22 LEU A 60 9.197 26.666 1.416 1.00 0.00 H new ATOM 0 HD23 LEU A 60 10.335 25.309 1.594 1.00 0.00 H new ATOM 663 N ASP A 61 7.101 21.908 3.585 1.00 0.00 N ATOM 664 CA ASP A 61 6.243 21.418 4.657 1.00 0.00 C ATOM 665 C ASP A 61 7.034 21.204 5.941 1.00 0.00 C ATOM 666 O ASP A 61 7.895 20.326 6.012 1.00 0.00 O ATOM 667 CB ASP A 61 5.555 20.116 4.241 1.00 0.00 C ATOM 668 CG ASP A 61 4.563 19.575 5.262 1.00 0.00 C ATOM 669 OD1 ASP A 61 4.480 20.130 6.331 1.00 0.00 O ATOM 670 OD2 ASP A 61 3.790 18.714 4.911 1.00 0.00 O ATOM 0 H ASP A 61 7.252 21.241 2.828 1.00 0.00 H new ATOM 0 HA ASP A 61 5.482 22.175 4.847 1.00 0.00 H new ATOM 0 HB2 ASP A 61 5.034 20.280 3.298 1.00 0.00 H new ATOM 0 HB3 ASP A 61 6.317 19.359 4.057 1.00 0.00 H new ATOM 675 N ARG A 62 6.738 22.011 6.954 1.00 0.00 N ATOM 676 CA ARG A 62 7.421 21.911 8.238 1.00 0.00 C ATOM 677 C ARG A 62 7.023 20.637 8.975 1.00 0.00 C ATOM 678 O ARG A 62 7.530 19.591 8.680 1.00 0.00 O ATOM 679 CB ARG A 62 7.204 23.145 9.102 1.00 0.00 C ATOM 680 CG ARG A 62 7.974 23.152 10.413 1.00 0.00 C ATOM 681 CD ARG A 62 7.791 24.383 11.224 1.00 0.00 C ATOM 682 NE ARG A 62 8.550 24.405 12.464 1.00 0.00 N ATOM 683 CZ ARG A 62 8.544 25.423 13.346 1.00 0.00 C ATOM 684 NH1 ARG A 62 7.853 26.517 13.113 1.00 0.00 N ATOM 685 NH2 ARG A 62 9.271 25.303 14.443 1.00 0.00 N ATOM 686 OXT ARG A 62 6.205 20.682 9.851 1.00 0.00 O ATOM 0 H ARG A 62 6.029 22.743 6.910 1.00 0.00 H new ATOM 0 HA ARG A 62 8.490 21.857 8.029 1.00 0.00 H new ATOM 0 HB2 ARG A 62 7.486 24.027 8.527 1.00 0.00 H new ATOM 0 HB3 ARG A 62 6.140 23.234 9.322 1.00 0.00 H new ATOM 0 HG2 ARG A 62 7.666 22.291 11.006 1.00 0.00 H new ATOM 0 HG3 ARG A 62 9.035 23.027 10.198 1.00 0.00 H new ATOM 0 HD2 ARG A 62 8.077 25.246 10.622 1.00 0.00 H new ATOM 0 HD3 ARG A 62 6.732 24.495 11.458 1.00 0.00 H new ATOM 0 HE ARG A 62 9.127 23.593 12.681 1.00 0.00 H new ATOM 0 HH11 ARG A 62 7.310 26.604 12.254 1.00 0.00 H new ATOM 0 HH12 ARG A 62 7.859 27.278 13.792 1.00 0.00 H new ATOM 0 HH21 ARG A 62 9.817 24.456 14.603 1.00 0.00 H new ATOM 0 HH22 ARG A 62 9.287 26.057 15.130 1.00 0.00 H new TER 700 ARG A 62