USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 433 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 NoAdj-H: A 32 HIS HD1 : A 32 HIS ND1 : A 63 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= 0.174 K(o=0.17,f=-4.1!) USER MOD Single : A 8 HIS : no HD1:sc= -1.31 K(o=-1.3,f=-5.3!) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot -93:sc= -6.74! USER MOD Single : A 26 THR OG1 : rot 78:sc= 0.969 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 173:sc= 0.706 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 HIS :FLIP no HE2:sc= 0.192 F(o=-1.2,f=0.19) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= -0.0903 K(o=-0.09,f=-1.6!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0918 USER MOD Single : A 55 CYS SG : rot 34:sc= 0.479 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.420 2.181 -1.452 1.00 0.00 N ATOM 2 CA GLY A 1 -9.682 2.015 -0.179 1.00 0.00 C ATOM 3 C GLY A 1 -10.229 2.908 0.918 1.00 0.00 C ATOM 4 O GLY A 1 -11.033 2.460 1.733 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.013 1.552 -2.174 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.421 1.939 -1.307 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.345 3.168 -1.771 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.739 0.974 0.139 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.628 2.242 -0.339 1.00 0.00 H new ATOM 10 N PRO A 2 -9.816 4.185 0.963 1.00 0.00 N ATOM 11 CA PRO A 2 -10.295 5.137 1.962 1.00 0.00 C ATOM 12 C PRO A 2 -11.725 5.579 1.681 1.00 0.00 C ATOM 13 O PRO A 2 -11.979 6.339 0.743 1.00 0.00 O ATOM 14 CB PRO A 2 -9.331 6.327 1.841 1.00 0.00 C ATOM 15 CG PRO A 2 -8.254 5.887 0.902 1.00 0.00 C ATOM 16 CD PRO A 2 -8.855 4.806 0.052 1.00 0.00 C ATOM 0 HA PRO A 2 -10.312 4.701 2.961 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.845 7.209 1.460 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.917 6.595 2.813 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.910 6.719 0.288 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.388 5.515 1.450 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.341 5.211 -0.836 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.104 4.095 -0.292 1.00 0.00 H new ATOM 24 N LEU A 3 -12.659 5.041 2.447 1.00 0.00 N ATOM 25 CA LEU A 3 -14.066 5.340 2.254 1.00 0.00 C ATOM 26 C LEU A 3 -14.380 6.761 2.704 1.00 0.00 C ATOM 27 O LEU A 3 -14.063 7.152 3.831 1.00 0.00 O ATOM 28 CB LEU A 3 -14.933 4.338 3.017 1.00 0.00 C ATOM 29 CG LEU A 3 -14.783 2.879 2.579 1.00 0.00 C ATOM 30 CD1 LEU A 3 -15.699 1.981 3.395 1.00 0.00 C ATOM 31 CD2 LEU A 3 -15.077 2.731 1.095 1.00 0.00 C ATOM 0 H LEU A 3 -12.466 4.393 3.211 1.00 0.00 H new ATOM 0 HA LEU A 3 -14.291 5.258 1.191 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.693 4.408 4.078 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -15.978 4.628 2.907 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.752 2.573 2.756 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -15.579 0.947 3.070 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -15.441 2.062 4.451 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -16.734 2.289 3.250 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -14.965 1.687 0.804 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -16.097 3.057 0.892 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -14.380 3.344 0.523 1.00 0.00 H new ATOM 43 N GLY A 4 -14.974 7.533 1.803 1.00 0.00 N ATOM 44 CA GLY A 4 -15.308 8.913 2.097 1.00 0.00 C ATOM 45 C GLY A 4 -14.083 9.762 2.355 1.00 0.00 C ATOM 46 O GLY A 4 -13.109 9.718 1.599 1.00 0.00 O ATOM 0 H GLY A 4 -15.232 7.224 0.866 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.869 9.334 1.262 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.961 8.948 2.969 1.00 0.00 H new ATOM 50 N SER A 5 -14.120 10.520 3.437 1.00 0.00 N ATOM 51 CA SER A 5 -13.009 11.377 3.812 1.00 0.00 C ATOM 52 C SER A 5 -12.355 10.871 5.094 1.00 0.00 C ATOM 53 O SER A 5 -11.599 11.587 5.753 1.00 0.00 O ATOM 54 CB SER A 5 -13.497 12.815 3.985 1.00 0.00 C ATOM 55 OG SER A 5 -14.835 12.953 3.530 1.00 0.00 O ATOM 0 H SER A 5 -14.914 10.559 4.076 1.00 0.00 H new ATOM 0 HA SER A 5 -12.261 11.355 3.019 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.434 13.101 5.035 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.848 13.493 3.431 1.00 0.00 H new ATOM 0 HG SER A 5 -15.128 13.880 3.651 1.00 0.00 H new ATOM 61 N ASP A 6 -12.621 9.617 5.420 1.00 0.00 N ATOM 62 CA ASP A 6 -12.026 8.987 6.589 1.00 0.00 C ATOM 63 C ASP A 6 -11.115 7.848 6.147 1.00 0.00 C ATOM 64 O ASP A 6 -10.562 7.901 5.046 1.00 0.00 O ATOM 65 CB ASP A 6 -13.116 8.470 7.532 1.00 0.00 C ATOM 66 CG ASP A 6 -12.664 8.456 8.976 1.00 0.00 C ATOM 67 OD1 ASP A 6 -12.543 9.544 9.582 1.00 0.00 O ATOM 68 OD2 ASP A 6 -12.406 7.355 9.507 1.00 0.00 O ATOM 0 H ASP A 6 -13.248 9.012 4.889 1.00 0.00 H new ATOM 0 HA ASP A 6 -11.434 9.725 7.130 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -14.003 9.096 7.437 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -13.404 7.462 7.234 1.00 0.00 H new ATOM 73 N HIS A 7 -11.003 6.808 6.973 1.00 0.00 N ATOM 74 CA HIS A 7 -10.204 5.631 6.640 1.00 0.00 C ATOM 75 C HIS A 7 -8.738 5.995 6.444 1.00 0.00 C ATOM 76 O HIS A 7 -8.157 6.735 7.243 1.00 0.00 O ATOM 77 CB HIS A 7 -10.759 4.953 5.379 1.00 0.00 C ATOM 78 CG HIS A 7 -11.216 3.544 5.590 1.00 0.00 C ATOM 79 ND1 HIS A 7 -12.334 3.057 4.960 1.00 0.00 N ATOM 80 CD2 HIS A 7 -10.674 2.566 6.352 1.00 0.00 C ATOM 81 CE1 HIS A 7 -12.446 1.798 5.347 1.00 0.00 C ATOM 82 NE2 HIS A 7 -11.464 1.456 6.193 1.00 0.00 N ATOM 0 H HIS A 7 -11.459 6.758 7.884 1.00 0.00 H new ATOM 0 HA HIS A 7 -10.267 4.933 7.475 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -11.595 5.542 5.002 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -9.990 4.962 4.607 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -9.790 2.644 6.967 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -13.230 1.129 5.023 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -11.330 0.546 6.634 1.00 0.00 H new ATOM 90 N HIS A 8 -8.140 5.430 5.406 1.00 0.00 N ATOM 91 CA HIS A 8 -6.737 5.645 5.112 1.00 0.00 C ATOM 92 C HIS A 8 -6.480 7.094 4.738 1.00 0.00 C ATOM 93 O HIS A 8 -7.323 7.746 4.119 1.00 0.00 O ATOM 94 CB HIS A 8 -6.286 4.723 3.977 1.00 0.00 C ATOM 95 CG HIS A 8 -6.504 3.273 4.270 1.00 0.00 C ATOM 96 ND1 HIS A 8 -7.753 2.707 4.178 1.00 0.00 N ATOM 97 CD2 HIS A 8 -5.621 2.331 4.679 1.00 0.00 C ATOM 98 CE1 HIS A 8 -7.604 1.444 4.533 1.00 0.00 C ATOM 99 NE2 HIS A 8 -6.332 1.173 4.844 1.00 0.00 N ATOM 0 H HIS A 8 -8.614 4.812 4.748 1.00 0.00 H new ATOM 0 HA HIS A 8 -6.162 5.413 6.008 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.825 4.988 3.067 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.227 4.892 3.780 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.562 2.467 4.843 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -8.407 0.722 4.568 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -5.961 0.272 5.147 1.00 0.00 H new ATOM 107 N MET A 9 -5.336 7.595 5.172 1.00 0.00 N ATOM 108 CA MET A 9 -4.935 8.979 4.926 1.00 0.00 C ATOM 109 C MET A 9 -5.105 9.362 3.457 1.00 0.00 C ATOM 110 O MET A 9 -4.856 8.556 2.558 1.00 0.00 O ATOM 111 CB MET A 9 -3.481 9.194 5.350 1.00 0.00 C ATOM 112 CG MET A 9 -3.318 10.175 6.502 1.00 0.00 C ATOM 113 SD MET A 9 -2.238 9.547 7.803 1.00 0.00 S ATOM 114 CE MET A 9 -1.694 11.079 8.555 1.00 0.00 C ATOM 0 H MET A 9 -4.654 7.056 5.706 1.00 0.00 H new ATOM 0 HA MET A 9 -5.586 9.619 5.521 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.050 8.235 5.638 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.912 9.555 4.494 1.00 0.00 H new ATOM 0 HG2 MET A 9 -2.914 11.113 6.121 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.297 10.399 6.925 1.00 0.00 H new ATOM 0 HE1 MET A 9 -1.017 10.859 9.380 1.00 0.00 H new ATOM 0 HE2 MET A 9 -1.176 11.685 7.812 1.00 0.00 H new ATOM 0 HE3 MET A 9 -2.558 11.627 8.931 1.00 0.00 H new ATOM 124 N GLU A 10 -5.559 10.592 3.238 1.00 0.00 N ATOM 125 CA GLU A 10 -5.831 11.118 1.900 1.00 0.00 C ATOM 126 C GLU A 10 -4.580 11.118 1.023 1.00 0.00 C ATOM 127 O GLU A 10 -4.670 11.145 -0.205 1.00 0.00 O ATOM 128 CB GLU A 10 -6.388 12.541 2.011 1.00 0.00 C ATOM 129 CG GLU A 10 -5.490 13.495 2.789 1.00 0.00 C ATOM 130 CD GLU A 10 -5.786 13.509 4.278 1.00 0.00 C ATOM 131 OE1 GLU A 10 -6.477 12.591 4.770 1.00 0.00 O ATOM 132 OE2 GLU A 10 -5.329 14.438 4.967 1.00 0.00 O ATOM 0 H GLU A 10 -5.750 11.258 3.987 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.565 10.466 1.427 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.543 12.939 1.008 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.365 12.502 2.493 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.449 13.212 2.634 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.609 14.503 2.391 1.00 0.00 H new ATOM 139 N PHE A 11 -3.423 11.042 1.657 1.00 0.00 N ATOM 140 CA PHE A 11 -2.161 10.961 0.947 1.00 0.00 C ATOM 141 C PHE A 11 -1.350 9.804 1.498 1.00 0.00 C ATOM 142 O PHE A 11 -1.505 9.435 2.663 1.00 0.00 O ATOM 143 CB PHE A 11 -1.367 12.268 1.089 1.00 0.00 C ATOM 144 CG PHE A 11 -0.780 12.477 2.460 1.00 0.00 C ATOM 145 CD1 PHE A 11 -1.596 12.731 3.554 1.00 0.00 C ATOM 146 CD2 PHE A 11 0.589 12.410 2.656 1.00 0.00 C ATOM 147 CE1 PHE A 11 -1.055 12.915 4.811 1.00 0.00 C ATOM 148 CE2 PHE A 11 1.135 12.594 3.911 1.00 0.00 C ATOM 149 CZ PHE A 11 0.313 12.845 4.990 1.00 0.00 C ATOM 0 H PHE A 11 -3.333 11.035 2.673 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.364 10.800 -0.112 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.562 12.275 0.354 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.021 13.107 0.852 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.666 12.785 3.420 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.238 12.211 1.816 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.701 13.113 5.654 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.205 12.541 4.048 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.738 12.986 5.973 1.00 0.00 H new ATOM 159 N CYS A 12 -0.433 9.287 0.702 1.00 0.00 N ATOM 160 CA CYS A 12 0.460 8.259 1.183 1.00 0.00 C ATOM 161 C CYS A 12 1.549 8.911 2.021 1.00 0.00 C ATOM 162 O CYS A 12 2.205 9.858 1.573 1.00 0.00 O ATOM 163 CB CYS A 12 1.035 7.460 0.014 1.00 0.00 C ATOM 164 SG CYS A 12 2.826 7.329 -0.006 1.00 0.00 S ATOM 0 H CYS A 12 -0.290 9.561 -0.270 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.083 7.551 1.810 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.612 6.456 0.037 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.709 7.922 -0.918 1.00 0.00 H new ATOM 170 N ARG A 13 1.578 8.540 3.292 1.00 0.00 N ATOM 171 CA ARG A 13 2.411 9.211 4.290 1.00 0.00 C ATOM 172 C ARG A 13 3.898 8.904 4.107 1.00 0.00 C ATOM 173 O ARG A 13 4.597 8.560 5.060 1.00 0.00 O ATOM 174 CB ARG A 13 1.959 8.805 5.695 1.00 0.00 C ATOM 175 CG ARG A 13 0.543 8.243 5.750 1.00 0.00 C ATOM 176 CD ARG A 13 0.533 6.767 6.121 1.00 0.00 C ATOM 177 NE ARG A 13 1.432 6.479 7.233 1.00 0.00 N ATOM 178 CZ ARG A 13 1.077 6.548 8.516 1.00 0.00 C ATOM 179 NH1 ARG A 13 -0.187 6.782 8.851 1.00 0.00 N ATOM 180 NH2 ARG A 13 1.987 6.362 9.463 1.00 0.00 N ATOM 0 H ARG A 13 1.027 7.767 3.665 1.00 0.00 H new ATOM 0 HA ARG A 13 2.286 10.285 4.155 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.651 8.060 6.087 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.020 9.673 6.351 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.043 8.804 6.478 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.061 8.377 4.782 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.481 6.466 6.386 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.825 6.173 5.255 1.00 0.00 H new ATOM 0 HE ARG A 13 2.391 6.208 7.016 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.892 6.910 8.125 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.453 6.834 9.834 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.955 6.167 9.209 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.718 6.414 10.446 1.00 0.00 H new ATOM 194 N VAL A 14 4.380 9.074 2.883 1.00 0.00 N ATOM 195 CA VAL A 14 5.785 8.866 2.556 1.00 0.00 C ATOM 196 C VAL A 14 6.234 9.873 1.506 1.00 0.00 C ATOM 197 O VAL A 14 7.284 10.500 1.637 1.00 0.00 O ATOM 198 CB VAL A 14 6.065 7.450 2.006 1.00 0.00 C ATOM 199 CG1 VAL A 14 7.513 7.060 2.251 1.00 0.00 C ATOM 200 CG2 VAL A 14 5.126 6.416 2.607 1.00 0.00 C ATOM 0 H VAL A 14 3.808 9.360 2.088 1.00 0.00 H new ATOM 0 HA VAL A 14 6.338 8.994 3.487 1.00 0.00 H new ATOM 0 HB VAL A 14 5.883 7.474 0.931 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.692 6.060 1.857 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.171 7.770 1.750 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.716 7.070 3.322 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.355 5.433 2.195 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.254 6.394 3.689 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.095 6.678 2.368 1.00 0.00 H new ATOM 210 N CYS A 15 5.454 9.984 0.435 1.00 0.00 N ATOM 211 CA CYS A 15 5.805 10.864 -0.668 1.00 0.00 C ATOM 212 C CYS A 15 4.965 12.136 -0.638 1.00 0.00 C ATOM 213 O CYS A 15 5.217 13.073 -1.400 1.00 0.00 O ATOM 214 CB CYS A 15 5.629 10.127 -2.000 1.00 0.00 C ATOM 215 SG CYS A 15 3.899 9.815 -2.485 1.00 0.00 S ATOM 0 H CYS A 15 4.578 9.476 0.310 1.00 0.00 H new ATOM 0 HA CYS A 15 6.850 11.154 -0.563 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.112 10.708 -2.786 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.152 9.172 -1.942 1.00 0.00 H new ATOM 220 N LYS A 16 3.942 12.131 0.223 1.00 0.00 N ATOM 221 CA LYS A 16 3.011 13.251 0.375 1.00 0.00 C ATOM 222 C LYS A 16 2.028 13.317 -0.792 1.00 0.00 C ATOM 223 O LYS A 16 1.115 14.144 -0.797 1.00 0.00 O ATOM 224 CB LYS A 16 3.754 14.584 0.525 1.00 0.00 C ATOM 225 CG LYS A 16 4.177 14.889 1.952 1.00 0.00 C ATOM 226 CD LYS A 16 3.149 15.753 2.662 1.00 0.00 C ATOM 227 CE LYS A 16 3.782 17.011 3.233 1.00 0.00 C ATOM 228 NZ LYS A 16 4.057 16.885 4.689 1.00 0.00 N ATOM 0 H LYS A 16 3.736 11.343 0.838 1.00 0.00 H new ATOM 0 HA LYS A 16 2.445 13.076 1.290 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.638 14.571 -0.112 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.114 15.389 0.165 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.312 13.957 2.500 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.141 15.398 1.947 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.357 16.027 1.965 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.683 15.182 3.465 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.712 17.220 2.705 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.120 17.860 3.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.488 17.765 5.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.166 16.711 5.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.709 16.091 4.852 1.00 0.00 H new ATOM 242 N ASP A 17 2.172 12.400 -1.740 1.00 0.00 N ATOM 243 CA ASP A 17 1.257 12.329 -2.868 1.00 0.00 C ATOM 244 C ASP A 17 0.171 11.297 -2.605 1.00 0.00 C ATOM 245 O ASP A 17 0.431 10.227 -2.042 1.00 0.00 O ATOM 246 CB ASP A 17 2.013 12.000 -4.164 1.00 0.00 C ATOM 247 CG ASP A 17 1.138 11.348 -5.221 1.00 0.00 C ATOM 248 OD1 ASP A 17 0.132 11.957 -5.635 1.00 0.00 O ATOM 249 OD2 ASP A 17 1.460 10.224 -5.651 1.00 0.00 O ATOM 0 H ASP A 17 2.912 11.698 -1.749 1.00 0.00 H new ATOM 0 HA ASP A 17 0.786 13.304 -2.989 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.439 12.917 -4.570 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.846 11.336 -3.932 1.00 0.00 H new ATOM 254 N GLY A 18 -1.051 11.652 -2.953 1.00 0.00 N ATOM 255 CA GLY A 18 -2.172 10.774 -2.741 1.00 0.00 C ATOM 256 C GLY A 18 -3.037 10.653 -3.975 1.00 0.00 C ATOM 257 O GLY A 18 -4.251 10.482 -3.864 1.00 0.00 O ATOM 0 H GLY A 18 -1.287 12.546 -3.384 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.810 9.787 -2.454 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.773 11.147 -1.912 1.00 0.00 H new ATOM 261 N GLY A 19 -2.409 10.746 -5.152 1.00 0.00 N ATOM 262 CA GLY A 19 -3.140 10.608 -6.404 1.00 0.00 C ATOM 263 C GLY A 19 -3.872 9.284 -6.468 1.00 0.00 C ATOM 264 O GLY A 19 -5.064 9.211 -6.168 1.00 0.00 O ATOM 0 H GLY A 19 -1.409 10.914 -5.258 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.853 11.426 -6.504 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.448 10.685 -7.243 1.00 0.00 H new ATOM 268 N GLU A 20 -3.100 8.220 -6.568 1.00 0.00 N ATOM 269 CA GLU A 20 -3.625 6.897 -6.302 1.00 0.00 C ATOM 270 C GLU A 20 -3.130 6.492 -4.928 1.00 0.00 C ATOM 271 O GLU A 20 -2.322 7.211 -4.345 1.00 0.00 O ATOM 272 CB GLU A 20 -3.168 5.892 -7.361 1.00 0.00 C ATOM 273 CG GLU A 20 -4.298 5.368 -8.238 1.00 0.00 C ATOM 274 CD GLU A 20 -5.432 4.741 -7.444 1.00 0.00 C ATOM 275 OE1 GLU A 20 -5.203 4.309 -6.292 1.00 0.00 O ATOM 276 OE2 GLU A 20 -6.560 4.667 -7.971 1.00 0.00 O ATOM 0 H GLU A 20 -2.114 8.245 -6.830 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.714 6.909 -6.336 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.417 6.363 -7.995 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.685 5.050 -6.865 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.693 6.188 -8.838 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.898 4.629 -8.932 1.00 0.00 H new ATOM 283 N LEU A 21 -3.625 5.399 -4.383 1.00 0.00 N ATOM 284 CA LEU A 21 -3.220 4.993 -3.049 1.00 0.00 C ATOM 285 C LEU A 21 -3.443 3.519 -2.786 1.00 0.00 C ATOM 286 O LEU A 21 -4.564 3.015 -2.891 1.00 0.00 O ATOM 287 CB LEU A 21 -3.945 5.824 -1.992 1.00 0.00 C ATOM 288 CG LEU A 21 -3.179 7.068 -1.569 1.00 0.00 C ATOM 289 CD1 LEU A 21 -4.102 8.131 -1.020 1.00 0.00 C ATOM 290 CD2 LEU A 21 -2.125 6.705 -0.548 1.00 0.00 C ATOM 0 H LEU A 21 -4.300 4.782 -4.835 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.147 5.172 -2.986 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.919 6.121 -2.380 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.127 5.203 -1.115 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.694 7.480 -2.454 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.518 9.004 -0.728 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.824 8.416 -1.785 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.630 7.740 -0.150 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.582 7.602 -0.251 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.603 6.264 0.327 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.430 5.987 -0.983 1.00 0.00 H new ATOM 302 N LEU A 22 -2.406 2.894 -2.260 1.00 0.00 N ATOM 303 CA LEU A 22 -2.486 1.529 -1.773 1.00 0.00 C ATOM 304 C LEU A 22 -2.935 1.549 -0.318 1.00 0.00 C ATOM 305 O LEU A 22 -2.374 2.282 0.495 1.00 0.00 O ATOM 306 CB LEU A 22 -1.124 0.845 -1.895 1.00 0.00 C ATOM 307 CG LEU A 22 -1.118 -0.494 -2.629 1.00 0.00 C ATOM 308 CD1 LEU A 22 -1.982 -0.431 -3.879 1.00 0.00 C ATOM 309 CD2 LEU A 22 0.305 -0.883 -2.983 1.00 0.00 C ATOM 0 H LEU A 22 -1.484 3.318 -2.158 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.206 0.969 -2.370 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.442 1.523 -2.409 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.725 0.691 -0.893 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.538 -1.254 -1.970 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.962 -1.397 -4.384 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.008 -0.189 -3.601 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.597 0.338 -4.549 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.301 -1.839 -3.506 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.742 -0.119 -3.626 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.896 -0.971 -2.071 1.00 0.00 H new ATOM 321 N CYS A 23 -4.011 0.845 -0.021 1.00 0.00 N ATOM 322 CA CYS A 23 -4.589 0.877 1.314 1.00 0.00 C ATOM 323 C CYS A 23 -4.529 -0.495 1.973 1.00 0.00 C ATOM 324 O CYS A 23 -4.857 -1.504 1.347 1.00 0.00 O ATOM 325 CB CYS A 23 -6.035 1.362 1.234 1.00 0.00 C ATOM 326 SG CYS A 23 -6.344 2.495 -0.141 1.00 0.00 S ATOM 0 H CYS A 23 -4.503 0.245 -0.683 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.008 1.567 1.926 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.694 0.499 1.138 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -6.295 1.859 2.169 1.00 0.00 H new ATOM 0 HG CYS A 23 -6.203 3.721 0.267 1.00 0.00 H new ATOM 332 N CYS A 24 -4.089 -0.524 3.225 1.00 0.00 N ATOM 333 CA CYS A 24 -3.978 -1.764 3.975 1.00 0.00 C ATOM 334 C CYS A 24 -5.357 -2.296 4.347 1.00 0.00 C ATOM 335 O CYS A 24 -6.306 -1.534 4.527 1.00 0.00 O ATOM 336 CB CYS A 24 -3.150 -1.538 5.240 1.00 0.00 C ATOM 337 SG CYS A 24 -2.890 -3.024 6.267 1.00 0.00 S ATOM 0 H CYS A 24 -3.802 0.306 3.744 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.480 -2.502 3.346 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.177 -1.138 4.953 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.641 -0.777 5.846 1.00 0.00 H new ATOM 342 N ASP A 25 -5.442 -3.600 4.519 1.00 0.00 N ATOM 343 CA ASP A 25 -6.678 -4.244 4.941 1.00 0.00 C ATOM 344 C ASP A 25 -6.659 -4.471 6.452 1.00 0.00 C ATOM 345 O ASP A 25 -7.582 -5.054 7.021 1.00 0.00 O ATOM 346 CB ASP A 25 -6.860 -5.574 4.203 1.00 0.00 C ATOM 347 CG ASP A 25 -8.264 -6.135 4.324 1.00 0.00 C ATOM 348 OD1 ASP A 25 -9.215 -5.490 3.832 1.00 0.00 O ATOM 349 OD2 ASP A 25 -8.423 -7.232 4.904 1.00 0.00 O ATOM 0 H ASP A 25 -4.664 -4.243 4.372 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.518 -3.594 4.695 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.621 -5.433 3.149 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.150 -6.301 4.596 1.00 0.00 H new ATOM 354 N THR A 26 -5.604 -3.999 7.101 1.00 0.00 N ATOM 355 CA THR A 26 -5.466 -4.158 8.542 1.00 0.00 C ATOM 356 C THR A 26 -5.266 -2.813 9.239 1.00 0.00 C ATOM 357 O THR A 26 -5.993 -2.473 10.175 1.00 0.00 O ATOM 358 CB THR A 26 -4.289 -5.088 8.889 1.00 0.00 C ATOM 359 OG1 THR A 26 -3.594 -5.472 7.694 1.00 0.00 O ATOM 360 CG2 THR A 26 -4.780 -6.330 9.612 1.00 0.00 C ATOM 0 H THR A 26 -4.832 -3.504 6.654 1.00 0.00 H new ATOM 0 HA THR A 26 -6.394 -4.605 8.899 1.00 0.00 H new ATOM 0 HB THR A 26 -3.609 -4.545 9.545 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.013 -4.738 7.403 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.932 -6.973 9.848 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.282 -6.039 10.535 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.479 -6.870 8.973 1.00 0.00 H new ATOM 368 N CYS A 27 -4.293 -2.049 8.769 1.00 0.00 N ATOM 369 CA CYS A 27 -4.010 -0.743 9.340 1.00 0.00 C ATOM 370 C CYS A 27 -4.611 0.365 8.472 1.00 0.00 C ATOM 371 O CYS A 27 -4.888 0.156 7.293 1.00 0.00 O ATOM 372 CB CYS A 27 -2.492 -0.549 9.487 1.00 0.00 C ATOM 373 SG CYS A 27 -1.528 -2.101 9.582 1.00 0.00 S ATOM 0 H CYS A 27 -3.686 -2.312 7.993 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.467 -0.688 10.328 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.131 0.036 8.641 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.300 0.038 10.385 1.00 0.00 H new ATOM 378 N PRO A 28 -4.853 1.550 9.048 1.00 0.00 N ATOM 379 CA PRO A 28 -5.411 2.684 8.313 1.00 0.00 C ATOM 380 C PRO A 28 -4.325 3.502 7.617 1.00 0.00 C ATOM 381 O PRO A 28 -4.448 4.717 7.452 1.00 0.00 O ATOM 382 CB PRO A 28 -6.083 3.499 9.413 1.00 0.00 C ATOM 383 CG PRO A 28 -5.259 3.245 10.632 1.00 0.00 C ATOM 384 CD PRO A 28 -4.648 1.872 10.474 1.00 0.00 C ATOM 0 HA PRO A 28 -6.088 2.378 7.515 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -6.104 4.560 9.163 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -7.117 3.187 9.562 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -4.483 4.003 10.737 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.875 3.292 11.530 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -3.590 1.874 10.734 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -5.134 1.142 11.122 1.00 0.00 H new ATOM 392 N SER A 29 -3.246 2.831 7.243 1.00 0.00 N ATOM 393 CA SER A 29 -2.113 3.487 6.616 1.00 0.00 C ATOM 394 C SER A 29 -2.149 3.321 5.101 1.00 0.00 C ATOM 395 O SER A 29 -2.385 2.226 4.588 1.00 0.00 O ATOM 396 CB SER A 29 -0.816 2.919 7.186 1.00 0.00 C ATOM 397 OG SER A 29 -0.989 2.550 8.544 1.00 0.00 O ATOM 0 H SER A 29 -3.133 1.825 7.365 1.00 0.00 H new ATOM 0 HA SER A 29 -2.165 4.554 6.832 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.506 2.051 6.604 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.020 3.660 7.103 1.00 0.00 H new ATOM 0 HG SER A 29 -0.149 2.186 8.894 1.00 0.00 H new ATOM 403 N SER A 30 -1.971 4.422 4.392 1.00 0.00 N ATOM 404 CA SER A 30 -2.017 4.405 2.945 1.00 0.00 C ATOM 405 C SER A 30 -0.624 4.629 2.363 1.00 0.00 C ATOM 406 O SER A 30 0.079 5.568 2.747 1.00 0.00 O ATOM 407 CB SER A 30 -2.981 5.481 2.451 1.00 0.00 C ATOM 408 OG SER A 30 -3.344 6.356 3.505 1.00 0.00 O ATOM 0 H SER A 30 -1.793 5.340 4.799 1.00 0.00 H new ATOM 0 HA SER A 30 -2.371 3.429 2.612 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.517 6.049 1.645 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.874 5.013 2.037 1.00 0.00 H new ATOM 0 HG SER A 30 -3.863 7.105 3.144 1.00 0.00 H new ATOM 414 N TYR A 31 -0.209 3.736 1.476 1.00 0.00 N ATOM 415 CA TYR A 31 1.115 3.807 0.880 1.00 0.00 C ATOM 416 C TYR A 31 1.021 3.804 -0.646 1.00 0.00 C ATOM 417 O TYR A 31 -0.049 4.022 -1.214 1.00 0.00 O ATOM 418 CB TYR A 31 1.957 2.623 1.361 1.00 0.00 C ATOM 419 CG TYR A 31 2.266 2.662 2.839 1.00 0.00 C ATOM 420 CD1 TYR A 31 3.009 3.699 3.387 1.00 0.00 C ATOM 421 CD2 TYR A 31 1.811 1.662 3.689 1.00 0.00 C ATOM 422 CE1 TYR A 31 3.288 3.739 4.739 1.00 0.00 C ATOM 423 CE2 TYR A 31 2.086 1.696 5.041 1.00 0.00 C ATOM 424 CZ TYR A 31 2.825 2.734 5.561 1.00 0.00 C ATOM 425 OH TYR A 31 3.097 2.772 6.911 1.00 0.00 O ATOM 0 H TYR A 31 -0.774 2.951 1.153 1.00 0.00 H new ATOM 0 HA TYR A 31 1.591 4.737 1.189 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.430 1.697 1.133 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.893 2.603 0.803 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.375 4.487 2.746 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.232 0.844 3.285 1.00 0.00 H new ATOM 0 HE1 TYR A 31 3.866 4.553 5.150 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.723 0.911 5.688 1.00 0.00 H new ATOM 0 HH TYR A 31 2.698 1.990 7.347 1.00 0.00 H new ATOM 435 N HIS A 32 2.130 3.486 -1.293 1.00 0.00 N ATOM 436 CA HIS A 32 2.173 3.339 -2.743 1.00 0.00 C ATOM 437 C HIS A 32 2.939 2.065 -3.077 1.00 0.00 C ATOM 438 O HIS A 32 2.922 1.115 -2.298 1.00 0.00 O ATOM 439 CB HIS A 32 2.839 4.556 -3.399 1.00 0.00 C ATOM 440 CG HIS A 32 1.881 5.647 -3.782 1.00 0.00 C ATOM 441 ND1 HIS A 32 2.035 6.935 -3.331 1.00 0.00 N ATOM 442 CD2 HIS A 32 0.784 5.591 -4.574 1.00 0.00 C ATOM 443 CE1 HIS A 32 1.038 7.632 -3.848 1.00 0.00 C ATOM 444 NE2 HIS A 32 0.253 6.858 -4.611 1.00 0.00 N ATOM 0 H HIS A 32 3.025 3.322 -0.832 1.00 0.00 H new ATOM 0 HA HIS A 32 1.157 3.274 -3.132 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.582 4.964 -2.713 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.374 4.228 -4.290 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.400 4.718 -5.080 1.00 0.00 H new ATOM 0 HE1 HIS A 32 0.877 8.686 -3.678 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.579 7.153 -5.121 1.00 0.00 H new ATOM 452 N ILE A 33 3.669 2.063 -4.182 1.00 0.00 N ATOM 453 CA ILE A 33 4.492 0.909 -4.525 1.00 0.00 C ATOM 454 C ILE A 33 5.977 1.242 -4.424 1.00 0.00 C ATOM 455 O ILE A 33 6.812 0.357 -4.256 1.00 0.00 O ATOM 456 CB ILE A 33 4.175 0.367 -5.934 1.00 0.00 C ATOM 457 CG1 ILE A 33 4.385 1.445 -7.003 1.00 0.00 C ATOM 458 CG2 ILE A 33 2.752 -0.162 -5.982 1.00 0.00 C ATOM 459 CD1 ILE A 33 4.469 0.885 -8.410 1.00 0.00 C ATOM 0 H ILE A 33 3.710 2.834 -4.849 1.00 0.00 H new ATOM 0 HA ILE A 33 4.251 0.130 -3.801 1.00 0.00 H new ATOM 0 HB ILE A 33 4.863 -0.451 -6.147 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.565 2.162 -6.953 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.301 1.993 -6.782 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.539 -0.542 -6.981 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.638 -0.967 -5.256 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.056 0.643 -5.744 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.618 1.700 -9.118 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.306 0.190 -8.476 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.543 0.361 -8.649 1.00 0.00 H new ATOM 470 N HIS A 34 6.296 2.528 -4.499 1.00 0.00 N ATOM 471 CA HIS A 34 7.684 2.980 -4.431 1.00 0.00 C ATOM 472 C HIS A 34 7.892 3.916 -3.245 1.00 0.00 C ATOM 473 O HIS A 34 8.817 4.730 -3.236 1.00 0.00 O ATOM 474 CB HIS A 34 8.095 3.686 -5.733 1.00 0.00 C ATOM 475 CG HIS A 34 6.997 4.474 -6.389 1.00 0.00 C ATOM 476 ND1 HIS A 34 6.132 5.373 -5.855 1.00 0.00 N flip ATOM 477 CD2 HIS A 34 6.731 4.343 -7.728 1.00 0.00 C flip ATOM 478 CE1 HIS A 34 5.323 5.801 -6.876 1.00 0.00 C flip ATOM 479 NE2 HIS A 34 5.721 5.156 -7.980 1.00 0.00 N flip ATOM 0 H HIS A 34 5.614 3.278 -4.607 1.00 0.00 H new ATOM 0 HA HIS A 34 8.313 2.100 -4.297 1.00 0.00 H new ATOM 0 HB2 HIS A 34 8.928 4.356 -5.521 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.459 2.938 -6.438 1.00 0.00 H new ATOM 0 HD1 HIS A 34 6.091 5.673 -4.881 1.00 0.00 H new ATOM 0 HD2 HIS A 34 7.243 3.705 -8.433 1.00 0.00 H new ATOM 0 HE1 HIS A 34 4.520 6.520 -6.804 1.00 0.00 H new ATOM 487 N CYS A 35 7.015 3.808 -2.259 1.00 0.00 N ATOM 488 CA CYS A 35 7.087 4.650 -1.074 1.00 0.00 C ATOM 489 C CYS A 35 7.250 3.799 0.184 1.00 0.00 C ATOM 490 O CYS A 35 6.897 4.211 1.285 1.00 0.00 O ATOM 491 CB CYS A 35 5.826 5.513 -0.979 1.00 0.00 C ATOM 492 SG CYS A 35 5.399 6.375 -2.527 1.00 0.00 S ATOM 0 H CYS A 35 6.242 3.143 -2.256 1.00 0.00 H new ATOM 0 HA CYS A 35 7.958 5.300 -1.155 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.988 4.882 -0.683 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.963 6.252 -0.189 1.00 0.00 H new ATOM 497 N LEU A 36 7.784 2.605 0.014 1.00 0.00 N ATOM 498 CA LEU A 36 8.005 1.706 1.135 1.00 0.00 C ATOM 499 C LEU A 36 9.371 1.055 1.001 1.00 0.00 C ATOM 500 O LEU A 36 10.175 1.480 0.172 1.00 0.00 O ATOM 501 CB LEU A 36 6.904 0.635 1.217 1.00 0.00 C ATOM 502 CG LEU A 36 6.021 0.481 -0.026 1.00 0.00 C ATOM 503 CD1 LEU A 36 5.459 -0.922 -0.108 1.00 0.00 C ATOM 504 CD2 LEU A 36 4.879 1.475 -0.002 1.00 0.00 C ATOM 0 H LEU A 36 8.074 2.233 -0.890 1.00 0.00 H new ATOM 0 HA LEU A 36 7.969 2.286 2.057 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.375 -0.326 1.425 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.263 0.866 2.067 1.00 0.00 H new ATOM 0 HG LEU A 36 6.643 0.673 -0.900 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.835 -1.012 -0.997 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.278 -1.639 -0.165 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.859 -1.126 0.779 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.266 1.347 -0.894 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.268 1.306 0.885 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.279 2.489 0.020 1.00 0.00 H new ATOM 516 N ASN A 37 9.627 0.023 1.789 1.00 0.00 N ATOM 517 CA ASN A 37 10.908 -0.671 1.727 1.00 0.00 C ATOM 518 C ASN A 37 10.965 -1.600 0.509 1.00 0.00 C ATOM 519 O ASN A 37 11.855 -1.453 -0.329 1.00 0.00 O ATOM 520 CB ASN A 37 11.179 -1.453 3.021 1.00 0.00 C ATOM 521 CG ASN A 37 12.341 -2.419 2.882 1.00 0.00 C ATOM 522 OD1 ASN A 37 13.456 -2.028 2.534 1.00 0.00 O ATOM 523 ND2 ASN A 37 12.094 -3.690 3.152 1.00 0.00 N ATOM 0 H ASN A 37 8.972 -0.352 2.475 1.00 0.00 H new ATOM 0 HA ASN A 37 11.690 0.081 1.621 1.00 0.00 H new ATOM 0 HB2 ASN A 37 11.388 -0.752 3.829 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.283 -2.006 3.303 1.00 0.00 H new ATOM 0 HD21 ASN A 37 12.839 -4.382 3.075 1.00 0.00 H new ATOM 0 HD22 ASN A 37 11.158 -3.978 3.438 1.00 0.00 H new ATOM 530 N PRO A 38 9.995 -2.525 0.342 1.00 0.00 N ATOM 531 CA PRO A 38 9.938 -3.376 -0.838 1.00 0.00 C ATOM 532 C PRO A 38 9.228 -2.675 -1.998 1.00 0.00 C ATOM 533 O PRO A 38 8.027 -2.403 -1.933 1.00 0.00 O ATOM 534 CB PRO A 38 9.134 -4.578 -0.351 1.00 0.00 C ATOM 535 CG PRO A 38 8.207 -4.026 0.681 1.00 0.00 C ATOM 536 CD PRO A 38 8.854 -2.785 1.243 1.00 0.00 C ATOM 0 HA PRO A 38 10.923 -3.640 -1.223 1.00 0.00 H new ATOM 0 HB2 PRO A 38 8.583 -5.043 -1.169 1.00 0.00 H new ATOM 0 HB3 PRO A 38 9.785 -5.344 0.071 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.238 -3.789 0.241 1.00 0.00 H new ATOM 0 HG3 PRO A 38 8.029 -4.758 1.469 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.159 -1.946 1.256 1.00 0.00 H new ATOM 0 HD3 PRO A 38 9.186 -2.940 2.270 1.00 0.00 H new ATOM 544 N PRO A 39 9.975 -2.313 -3.051 1.00 0.00 N ATOM 545 CA PRO A 39 9.414 -1.601 -4.199 1.00 0.00 C ATOM 546 C PRO A 39 8.525 -2.504 -5.046 1.00 0.00 C ATOM 547 O PRO A 39 9.014 -3.340 -5.810 1.00 0.00 O ATOM 548 CB PRO A 39 10.649 -1.155 -4.985 1.00 0.00 C ATOM 549 CG PRO A 39 11.711 -2.128 -4.608 1.00 0.00 C ATOM 550 CD PRO A 39 11.424 -2.533 -3.189 1.00 0.00 C ATOM 0 HA PRO A 39 8.774 -0.771 -3.899 1.00 0.00 H new ATOM 0 HB2 PRO A 39 10.461 -1.170 -6.059 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.936 -0.136 -4.726 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.699 -2.994 -5.270 1.00 0.00 H new ATOM 0 HG3 PRO A 39 12.700 -1.677 -4.692 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.690 -3.574 -3.008 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.990 -1.931 -2.478 1.00 0.00 H new ATOM 558 N LEU A 40 7.220 -2.361 -4.874 1.00 0.00 N ATOM 559 CA LEU A 40 6.261 -3.175 -5.605 1.00 0.00 C ATOM 560 C LEU A 40 6.230 -2.765 -7.071 1.00 0.00 C ATOM 561 O LEU A 40 6.145 -1.580 -7.387 1.00 0.00 O ATOM 562 CB LEU A 40 4.863 -3.031 -4.997 1.00 0.00 C ATOM 563 CG LEU A 40 4.771 -3.328 -3.501 1.00 0.00 C ATOM 564 CD1 LEU A 40 3.509 -2.717 -2.912 1.00 0.00 C ATOM 565 CD2 LEU A 40 4.805 -4.826 -3.257 1.00 0.00 C ATOM 0 H LEU A 40 6.800 -1.688 -4.233 1.00 0.00 H new ATOM 0 HA LEU A 40 6.571 -4.218 -5.533 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.511 -2.014 -5.172 1.00 0.00 H new ATOM 0 HB3 LEU A 40 4.183 -3.699 -5.526 1.00 0.00 H new ATOM 0 HG LEU A 40 5.631 -2.878 -3.005 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.461 -2.939 -1.846 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.526 -1.637 -3.057 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.635 -3.137 -3.410 1.00 0.00 H new ATOM 0 HD21 LEU A 40 4.739 -5.022 -2.187 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.963 -5.297 -3.765 1.00 0.00 H new ATOM 0 HD23 LEU A 40 5.738 -5.237 -3.644 1.00 0.00 H new ATOM 577 N PRO A 41 6.389 -3.727 -7.987 1.00 0.00 N ATOM 578 CA PRO A 41 6.429 -3.444 -9.421 1.00 0.00 C ATOM 579 C PRO A 41 5.040 -3.166 -9.986 1.00 0.00 C ATOM 580 O PRO A 41 4.893 -2.460 -10.988 1.00 0.00 O ATOM 581 CB PRO A 41 7.019 -4.720 -10.024 1.00 0.00 C ATOM 582 CG PRO A 41 6.687 -5.799 -9.050 1.00 0.00 C ATOM 583 CD PRO A 41 6.626 -5.152 -7.693 1.00 0.00 C ATOM 0 HA PRO A 41 7.012 -2.552 -9.649 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.590 -4.928 -11.004 1.00 0.00 H new ATOM 0 HB3 PRO A 41 8.097 -4.630 -10.160 1.00 0.00 H new ATOM 0 HG2 PRO A 41 5.734 -6.266 -9.299 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.442 -6.585 -9.071 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.824 -5.573 -7.086 1.00 0.00 H new ATOM 0 HD3 PRO A 41 7.554 -5.296 -7.140 1.00 0.00 H new ATOM 591 N GLU A 42 4.025 -3.647 -9.287 1.00 0.00 N ATOM 592 CA GLU A 42 2.645 -3.391 -9.658 1.00 0.00 C ATOM 593 C GLU A 42 1.824 -3.130 -8.405 1.00 0.00 C ATOM 594 O GLU A 42 2.279 -3.412 -7.297 1.00 0.00 O ATOM 595 CB GLU A 42 2.061 -4.576 -10.429 1.00 0.00 C ATOM 596 CG GLU A 42 1.768 -4.273 -11.892 1.00 0.00 C ATOM 597 CD GLU A 42 1.064 -2.945 -12.092 1.00 0.00 C ATOM 598 OE1 GLU A 42 0.164 -2.611 -11.292 1.00 0.00 O ATOM 599 OE2 GLU A 42 1.404 -2.231 -13.059 1.00 0.00 O ATOM 0 H GLU A 42 4.134 -4.222 -8.452 1.00 0.00 H new ATOM 0 HA GLU A 42 2.613 -2.515 -10.305 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.758 -5.412 -10.373 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.140 -4.896 -9.942 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.704 -4.270 -12.451 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.152 -5.071 -12.306 1.00 0.00 H new ATOM 606 N ILE A 43 0.639 -2.566 -8.574 1.00 0.00 N ATOM 607 CA ILE A 43 -0.204 -2.233 -7.438 1.00 0.00 C ATOM 608 C ILE A 43 -1.132 -3.391 -7.068 1.00 0.00 C ATOM 609 O ILE A 43 -1.993 -3.796 -7.854 1.00 0.00 O ATOM 610 CB ILE A 43 -1.040 -0.950 -7.693 1.00 0.00 C ATOM 611 CG1 ILE A 43 -1.944 -1.105 -8.919 1.00 0.00 C ATOM 612 CG2 ILE A 43 -0.123 0.248 -7.870 1.00 0.00 C ATOM 613 CD1 ILE A 43 -3.399 -0.790 -8.638 1.00 0.00 C ATOM 0 H ILE A 43 0.241 -2.330 -9.483 1.00 0.00 H new ATOM 0 HA ILE A 43 0.468 -2.043 -6.601 1.00 0.00 H new ATOM 0 HB ILE A 43 -1.677 -0.789 -6.823 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -1.584 -0.449 -9.711 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.867 -2.126 -9.291 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.722 1.141 -8.048 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.474 0.385 -6.969 1.00 0.00 H new ATOM 0 HG23 ILE A 43 0.537 0.078 -8.720 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -3.982 -0.920 -9.550 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -3.775 -1.463 -7.868 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -3.488 0.241 -8.294 1.00 0.00 H new ATOM 624 N PRO A 44 -0.942 -3.969 -5.877 1.00 0.00 N ATOM 625 CA PRO A 44 -1.784 -5.057 -5.381 1.00 0.00 C ATOM 626 C PRO A 44 -3.200 -4.568 -5.102 1.00 0.00 C ATOM 627 O PRO A 44 -3.462 -3.949 -4.068 1.00 0.00 O ATOM 628 CB PRO A 44 -1.094 -5.496 -4.083 1.00 0.00 C ATOM 629 CG PRO A 44 0.268 -4.894 -4.138 1.00 0.00 C ATOM 630 CD PRO A 44 0.121 -3.632 -4.927 1.00 0.00 C ATOM 0 HA PRO A 44 -1.884 -5.869 -6.101 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.643 -5.147 -3.208 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.041 -6.583 -4.014 1.00 0.00 H new ATOM 0 HG2 PRO A 44 0.646 -4.688 -3.137 1.00 0.00 H new ATOM 0 HG3 PRO A 44 0.977 -5.572 -4.613 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.154 -2.788 -4.294 1.00 0.00 H new ATOM 0 HD3 PRO A 44 1.047 -3.361 -5.434 1.00 0.00 H new ATOM 638 N ASN A 45 -4.074 -4.724 -6.086 1.00 0.00 N ATOM 639 CA ASN A 45 -5.429 -4.200 -5.995 1.00 0.00 C ATOM 640 C ASN A 45 -6.333 -5.157 -5.232 1.00 0.00 C ATOM 641 O ASN A 45 -6.669 -6.240 -5.717 1.00 0.00 O ATOM 642 CB ASN A 45 -6.005 -3.939 -7.390 1.00 0.00 C ATOM 643 CG ASN A 45 -6.887 -2.704 -7.426 1.00 0.00 C ATOM 644 OD1 ASN A 45 -7.224 -2.136 -6.386 1.00 0.00 O ATOM 645 ND2 ASN A 45 -7.261 -2.272 -8.620 1.00 0.00 N ATOM 0 H ASN A 45 -3.868 -5.210 -6.959 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.384 -3.256 -5.451 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -5.188 -3.820 -8.102 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.583 -4.806 -7.710 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.848 -1.442 -8.701 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -6.962 -2.769 -9.459 1.00 0.00 H new ATOM 652 N GLY A 46 -6.700 -4.765 -4.024 1.00 0.00 N ATOM 653 CA GLY A 46 -7.537 -5.599 -3.194 1.00 0.00 C ATOM 654 C GLY A 46 -7.111 -5.551 -1.744 1.00 0.00 C ATOM 655 O GLY A 46 -6.834 -4.476 -1.206 1.00 0.00 O ATOM 0 H GLY A 46 -6.430 -3.877 -3.601 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -8.574 -5.274 -3.280 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -7.495 -6.628 -3.552 1.00 0.00 H new ATOM 659 N GLU A 47 -7.008 -6.713 -1.124 1.00 0.00 N ATOM 660 CA GLU A 47 -6.590 -6.804 0.265 1.00 0.00 C ATOM 661 C GLU A 47 -5.072 -6.830 0.377 1.00 0.00 C ATOM 662 O GLU A 47 -4.488 -7.841 0.770 1.00 0.00 O ATOM 663 CB GLU A 47 -7.170 -8.057 0.920 1.00 0.00 C ATOM 664 CG GLU A 47 -8.674 -8.004 1.106 1.00 0.00 C ATOM 665 CD GLU A 47 -9.345 -9.301 0.718 1.00 0.00 C ATOM 666 OE1 GLU A 47 -9.195 -9.730 -0.444 1.00 0.00 O ATOM 667 OE2 GLU A 47 -10.013 -9.907 1.580 1.00 0.00 O ATOM 0 H GLU A 47 -7.209 -7.612 -1.563 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.966 -5.921 0.782 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -6.918 -8.925 0.311 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.697 -8.201 1.891 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.901 -7.777 2.148 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.084 -7.192 0.506 1.00 0.00 H new ATOM 674 N TRP A 48 -4.445 -5.689 0.137 1.00 0.00 N ATOM 675 CA TRP A 48 -3.021 -5.561 0.353 1.00 0.00 C ATOM 676 C TRP A 48 -2.804 -4.968 1.736 1.00 0.00 C ATOM 677 O TRP A 48 -3.640 -4.209 2.223 1.00 0.00 O ATOM 678 CB TRP A 48 -2.381 -4.688 -0.745 1.00 0.00 C ATOM 679 CG TRP A 48 -1.023 -4.152 -0.385 1.00 0.00 C ATOM 680 CD1 TRP A 48 0.191 -4.725 -0.645 1.00 0.00 C ATOM 681 CD2 TRP A 48 -0.753 -2.937 0.312 1.00 0.00 C ATOM 682 NE1 TRP A 48 1.199 -3.937 -0.139 1.00 0.00 N ATOM 683 CE2 TRP A 48 0.643 -2.832 0.457 1.00 0.00 C ATOM 684 CE3 TRP A 48 -1.564 -1.933 0.832 1.00 0.00 C ATOM 685 CZ2 TRP A 48 1.245 -1.755 1.107 1.00 0.00 C ATOM 686 CZ3 TRP A 48 -0.975 -0.869 1.473 1.00 0.00 C ATOM 687 CH2 TRP A 48 0.419 -0.784 1.610 1.00 0.00 C ATOM 0 H TRP A 48 -4.902 -4.844 -0.206 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.540 -6.538 0.299 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -2.298 -5.275 -1.660 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.045 -3.851 -0.963 1.00 0.00 H new ATOM 0 HD1 TRP A 48 0.337 -5.658 -1.170 1.00 0.00 H new ATOM 0 HE1 TRP A 48 2.197 -4.141 -0.197 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -2.638 -1.989 0.734 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.318 -1.689 1.210 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.596 -0.084 1.879 1.00 0.00 H new ATOM 0 HH2 TRP A 48 0.850 0.064 2.122 1.00 0.00 H new ATOM 698 N LEU A 49 -1.717 -5.345 2.378 1.00 0.00 N ATOM 699 CA LEU A 49 -1.399 -4.840 3.699 1.00 0.00 C ATOM 700 C LEU A 49 -0.006 -4.238 3.671 1.00 0.00 C ATOM 701 O LEU A 49 0.809 -4.646 2.839 1.00 0.00 O ATOM 702 CB LEU A 49 -1.474 -5.968 4.736 1.00 0.00 C ATOM 703 CG LEU A 49 -2.316 -7.178 4.320 1.00 0.00 C ATOM 704 CD1 LEU A 49 -1.805 -8.443 4.983 1.00 0.00 C ATOM 705 CD2 LEU A 49 -3.779 -6.959 4.664 1.00 0.00 C ATOM 0 H LEU A 49 -1.034 -6.004 2.003 1.00 0.00 H new ATOM 0 HA LEU A 49 -2.122 -4.075 3.982 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.462 -6.307 4.955 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -1.881 -5.563 5.662 1.00 0.00 H new ATOM 0 HG LEU A 49 -2.227 -7.294 3.240 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -2.418 -9.289 4.673 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.770 -8.617 4.687 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.859 -8.333 6.066 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.359 -7.831 4.360 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.882 -6.812 5.739 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.148 -6.077 4.140 1.00 0.00 H new ATOM 717 N CYS A 50 0.285 -3.312 4.585 1.00 0.00 N ATOM 718 CA CYS A 50 1.616 -2.721 4.674 1.00 0.00 C ATOM 719 C CYS A 50 2.665 -3.831 4.780 1.00 0.00 C ATOM 720 O CYS A 50 2.352 -4.960 5.166 1.00 0.00 O ATOM 721 CB CYS A 50 1.733 -1.769 5.887 1.00 0.00 C ATOM 722 SG CYS A 50 0.165 -1.013 6.451 1.00 0.00 S ATOM 0 H CYS A 50 -0.382 -2.957 5.271 1.00 0.00 H new ATOM 0 HA CYS A 50 1.788 -2.135 3.771 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.169 -2.321 6.719 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.430 -0.970 5.634 1.00 0.00 H new ATOM 727 N PRO A 51 3.922 -3.552 4.413 1.00 0.00 N ATOM 728 CA PRO A 51 4.992 -4.552 4.457 1.00 0.00 C ATOM 729 C PRO A 51 5.391 -4.906 5.892 1.00 0.00 C ATOM 730 O PRO A 51 6.566 -5.126 6.187 1.00 0.00 O ATOM 731 CB PRO A 51 6.160 -3.872 3.723 1.00 0.00 C ATOM 732 CG PRO A 51 5.572 -2.676 3.049 1.00 0.00 C ATOM 733 CD PRO A 51 4.396 -2.268 3.884 1.00 0.00 C ATOM 0 HA PRO A 51 4.686 -5.495 4.003 1.00 0.00 H new ATOM 0 HB2 PRO A 51 6.945 -3.582 4.421 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.613 -4.547 2.997 1.00 0.00 H new ATOM 0 HG2 PRO A 51 6.301 -1.869 2.981 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.264 -2.914 2.031 1.00 0.00 H new ATOM 0 HD2 PRO A 51 4.683 -1.582 4.681 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.631 -1.766 3.291 1.00 0.00 H new ATOM 741 N ARG A 52 4.410 -4.910 6.786 1.00 0.00 N ATOM 742 CA ARG A 52 4.650 -5.170 8.198 1.00 0.00 C ATOM 743 C ARG A 52 3.561 -6.032 8.813 1.00 0.00 C ATOM 744 O ARG A 52 3.849 -6.992 9.516 1.00 0.00 O ATOM 745 CB ARG A 52 4.735 -3.858 8.966 1.00 0.00 C ATOM 746 CG ARG A 52 5.997 -3.742 9.785 1.00 0.00 C ATOM 747 CD ARG A 52 7.217 -3.687 8.893 1.00 0.00 C ATOM 748 NE ARG A 52 8.015 -4.909 8.974 1.00 0.00 N ATOM 749 CZ ARG A 52 9.339 -4.931 9.114 1.00 0.00 C ATOM 750 NH1 ARG A 52 10.016 -3.799 9.263 1.00 0.00 N ATOM 751 NH2 ARG A 52 9.977 -6.093 9.118 1.00 0.00 N ATOM 0 H ARG A 52 3.432 -4.734 6.554 1.00 0.00 H new ATOM 0 HA ARG A 52 5.594 -5.710 8.267 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.686 -3.027 8.263 1.00 0.00 H new ATOM 0 HB3 ARG A 52 3.871 -3.771 9.624 1.00 0.00 H new ATOM 0 HG2 ARG A 52 5.953 -2.845 10.403 1.00 0.00 H new ATOM 0 HG3 ARG A 52 6.075 -4.592 10.462 1.00 0.00 H new ATOM 0 HD2 ARG A 52 6.904 -3.527 7.861 1.00 0.00 H new ATOM 0 HD3 ARG A 52 7.833 -2.833 9.175 1.00 0.00 H new ATOM 0 HE ARG A 52 7.526 -5.803 8.920 1.00 0.00 H new ATOM 0 HH11 ARG A 52 9.522 -2.907 9.271 1.00 0.00 H new ATOM 0 HH12 ARG A 52 11.030 -3.822 9.370 1.00 0.00 H new ATOM 0 HH21 ARG A 52 9.454 -6.962 9.014 1.00 0.00 H new ATOM 0 HH22 ARG A 52 10.991 -6.118 9.225 1.00 0.00 H new ATOM 765 N CYS A 53 2.316 -5.656 8.568 1.00 0.00 N ATOM 766 CA CYS A 53 1.157 -6.353 9.124 1.00 0.00 C ATOM 767 C CYS A 53 1.082 -7.794 8.611 1.00 0.00 C ATOM 768 O CYS A 53 0.352 -8.627 9.152 1.00 0.00 O ATOM 769 CB CYS A 53 -0.080 -5.577 8.722 1.00 0.00 C ATOM 770 SG CYS A 53 0.304 -4.468 7.349 1.00 0.00 S ATOM 0 H CYS A 53 2.076 -4.859 7.978 1.00 0.00 H new ATOM 0 HA CYS A 53 1.238 -6.406 10.210 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -0.873 -6.266 8.432 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.451 -5.003 9.571 1.00 0.00 H new ATOM 775 N THR A 54 1.862 -8.071 7.576 1.00 0.00 N ATOM 776 CA THR A 54 1.953 -9.398 6.998 1.00 0.00 C ATOM 777 C THR A 54 2.697 -10.341 7.941 1.00 0.00 C ATOM 778 O THR A 54 2.391 -11.530 8.029 1.00 0.00 O ATOM 779 CB THR A 54 2.689 -9.333 5.649 1.00 0.00 C ATOM 780 OG1 THR A 54 3.750 -8.369 5.722 1.00 0.00 O ATOM 781 CG2 THR A 54 1.735 -8.937 4.537 1.00 0.00 C ATOM 0 H THR A 54 2.450 -7.377 7.114 1.00 0.00 H new ATOM 0 HA THR A 54 0.943 -9.778 6.843 1.00 0.00 H new ATOM 0 HB THR A 54 3.097 -10.320 5.432 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.218 -8.332 4.862 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.275 -8.897 3.591 1.00 0.00 H new ATOM 0 HG22 THR A 54 0.934 -9.672 4.466 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.310 -7.957 4.754 1.00 0.00 H new ATOM 789 N CYS A 55 3.622 -9.770 8.702 1.00 0.00 N ATOM 790 CA CYS A 55 4.377 -10.503 9.708 1.00 0.00 C ATOM 791 C CYS A 55 4.986 -9.525 10.702 1.00 0.00 C ATOM 792 O CYS A 55 6.100 -9.042 10.491 1.00 0.00 O ATOM 793 CB CYS A 55 5.490 -11.326 9.061 1.00 0.00 C ATOM 794 SG CYS A 55 4.986 -12.984 8.554 1.00 0.00 S ATOM 0 H CYS A 55 3.870 -8.783 8.638 1.00 0.00 H new ATOM 0 HA CYS A 55 3.696 -11.181 10.223 1.00 0.00 H new ATOM 0 HB2 CYS A 55 5.863 -10.789 8.189 1.00 0.00 H new ATOM 0 HB3 CYS A 55 6.320 -11.409 9.763 1.00 0.00 H new ATOM 0 HG CYS A 55 3.746 -12.961 8.165 1.00 0.00 H new ATOM 800 N PRO A 56 4.223 -9.141 11.742 1.00 0.00 N ATOM 801 CA PRO A 56 4.667 -8.154 12.728 1.00 0.00 C ATOM 802 C PRO A 56 6.060 -8.470 13.261 1.00 0.00 C ATOM 803 O PRO A 56 6.340 -9.603 13.653 1.00 0.00 O ATOM 804 CB PRO A 56 3.620 -8.272 13.835 1.00 0.00 C ATOM 805 CG PRO A 56 2.383 -8.717 13.133 1.00 0.00 C ATOM 806 CD PRO A 56 2.837 -9.587 11.991 1.00 0.00 C ATOM 0 HA PRO A 56 4.745 -7.151 12.309 1.00 0.00 H new ATOM 0 HB2 PRO A 56 3.925 -8.991 14.595 1.00 0.00 H new ATOM 0 HB3 PRO A 56 3.468 -7.319 14.341 1.00 0.00 H new ATOM 0 HG2 PRO A 56 1.730 -9.270 13.808 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.814 -7.862 12.768 1.00 0.00 H new ATOM 0 HD2 PRO A 56 2.797 -10.644 12.253 1.00 0.00 H new ATOM 0 HD3 PRO A 56 2.209 -9.453 11.111 1.00 0.00 H new ATOM 814 N ALA A 57 6.952 -7.494 13.185 1.00 0.00 N ATOM 815 CA ALA A 57 8.339 -7.693 13.575 1.00 0.00 C ATOM 816 C ALA A 57 8.526 -7.449 15.066 1.00 0.00 C ATOM 817 O ALA A 57 8.869 -6.344 15.489 1.00 0.00 O ATOM 818 CB ALA A 57 9.248 -6.784 12.762 1.00 0.00 C ATOM 0 H ALA A 57 6.739 -6.553 12.855 1.00 0.00 H new ATOM 0 HA ALA A 57 8.609 -8.729 13.370 1.00 0.00 H new ATOM 0 HB1 ALA A 57 10.284 -6.942 13.063 1.00 0.00 H new ATOM 0 HB2 ALA A 57 9.139 -7.014 11.702 1.00 0.00 H new ATOM 0 HB3 ALA A 57 8.974 -5.744 12.938 1.00 0.00 H new ATOM 824 N LEU A 58 8.245 -8.470 15.862 1.00 0.00 N ATOM 825 CA LEU A 58 8.343 -8.348 17.309 1.00 0.00 C ATOM 826 C LEU A 58 9.322 -9.365 17.877 1.00 0.00 C ATOM 827 O LEU A 58 10.230 -9.015 18.625 1.00 0.00 O ATOM 828 CB LEU A 58 6.967 -8.527 17.954 1.00 0.00 C ATOM 829 CG LEU A 58 5.779 -8.245 17.034 1.00 0.00 C ATOM 830 CD1 LEU A 58 4.733 -9.339 17.165 1.00 0.00 C ATOM 831 CD2 LEU A 58 5.176 -6.883 17.342 1.00 0.00 C ATOM 0 H LEU A 58 7.948 -9.389 15.532 1.00 0.00 H new ATOM 0 HA LEU A 58 8.714 -7.349 17.538 1.00 0.00 H new ATOM 0 HB2 LEU A 58 6.886 -9.549 18.323 1.00 0.00 H new ATOM 0 HB3 LEU A 58 6.900 -7.869 18.820 1.00 0.00 H new ATOM 0 HG LEU A 58 6.135 -8.234 16.004 1.00 0.00 H new ATOM 0 HD11 LEU A 58 3.895 -9.122 16.503 1.00 0.00 H new ATOM 0 HD12 LEU A 58 5.173 -10.298 16.891 1.00 0.00 H new ATOM 0 HD13 LEU A 58 4.380 -9.383 18.195 1.00 0.00 H new ATOM 0 HD21 LEU A 58 4.332 -6.700 16.677 1.00 0.00 H new ATOM 0 HD22 LEU A 58 4.834 -6.862 18.377 1.00 0.00 H new ATOM 0 HD23 LEU A 58 5.929 -6.109 17.193 1.00 0.00 H new ATOM 843 N LYS A 59 9.141 -10.625 17.514 1.00 0.00 N ATOM 844 CA LYS A 59 10.007 -11.690 17.995 1.00 0.00 C ATOM 845 C LYS A 59 10.181 -12.763 16.924 1.00 0.00 C ATOM 846 O LYS A 59 9.922 -13.944 17.162 1.00 0.00 O ATOM 847 CB LYS A 59 9.429 -12.309 19.275 1.00 0.00 C ATOM 848 CG LYS A 59 10.396 -12.303 20.447 1.00 0.00 C ATOM 849 CD LYS A 59 9.822 -11.552 21.637 1.00 0.00 C ATOM 850 CE LYS A 59 10.487 -10.200 21.810 1.00 0.00 C ATOM 851 NZ LYS A 59 9.777 -9.354 22.801 1.00 0.00 N ATOM 0 H LYS A 59 8.400 -10.936 16.886 1.00 0.00 H new ATOM 0 HA LYS A 59 10.984 -11.264 18.221 1.00 0.00 H new ATOM 0 HB2 LYS A 59 8.528 -11.765 19.556 1.00 0.00 H new ATOM 0 HB3 LYS A 59 9.129 -13.336 19.068 1.00 0.00 H new ATOM 0 HG2 LYS A 59 10.624 -13.329 20.738 1.00 0.00 H new ATOM 0 HG3 LYS A 59 11.336 -11.842 20.143 1.00 0.00 H new ATOM 0 HD2 LYS A 59 8.749 -11.417 21.501 1.00 0.00 H new ATOM 0 HD3 LYS A 59 9.956 -12.144 22.542 1.00 0.00 H new ATOM 0 HE2 LYS A 59 11.520 -10.342 22.128 1.00 0.00 H new ATOM 0 HE3 LYS A 59 10.517 -9.685 20.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 10.264 -8.439 22.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 8.799 -9.196 22.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 9.770 -9.833 23.724 1.00 0.00 H new ATOM 865 N GLY A 60 10.608 -12.344 15.744 1.00 0.00 N ATOM 866 CA GLY A 60 10.802 -13.275 14.655 1.00 0.00 C ATOM 867 C GLY A 60 12.257 -13.402 14.267 1.00 0.00 C ATOM 868 O GLY A 60 12.818 -14.502 14.279 1.00 0.00 O ATOM 0 H GLY A 60 10.824 -11.372 15.521 1.00 0.00 H new ATOM 0 HA2 GLY A 60 10.417 -14.254 14.943 1.00 0.00 H new ATOM 0 HA3 GLY A 60 10.224 -12.947 13.791 1.00 0.00 H new ATOM 872 N LYS A 61 12.880 -12.272 13.955 1.00 0.00 N ATOM 873 CA LYS A 61 14.291 -12.244 13.590 1.00 0.00 C ATOM 874 C LYS A 61 14.974 -11.048 14.238 1.00 0.00 C ATOM 875 O LYS A 61 16.216 -11.049 14.348 1.00 0.00 O ATOM 876 CB LYS A 61 14.456 -12.172 12.069 1.00 0.00 C ATOM 877 CG LYS A 61 14.088 -13.458 11.345 1.00 0.00 C ATOM 878 CD LYS A 61 15.150 -14.530 11.531 1.00 0.00 C ATOM 879 CE LYS A 61 14.930 -15.700 10.585 1.00 0.00 C ATOM 880 NZ LYS A 61 14.010 -16.716 11.159 1.00 0.00 N ATOM 881 OXT LYS A 61 14.261 -10.101 14.635 1.00 0.00 O ATOM 0 H LYS A 61 12.427 -11.358 13.948 1.00 0.00 H new ATOM 0 HA LYS A 61 14.756 -13.163 13.948 1.00 0.00 H new ATOM 0 HB2 LYS A 61 13.837 -11.361 11.685 1.00 0.00 H new ATOM 0 HB3 LYS A 61 15.491 -11.920 11.838 1.00 0.00 H new ATOM 0 HG2 LYS A 61 13.131 -13.825 11.717 1.00 0.00 H new ATOM 0 HG3 LYS A 61 13.959 -13.254 10.282 1.00 0.00 H new ATOM 0 HD2 LYS A 61 16.137 -14.101 11.357 1.00 0.00 H new ATOM 0 HD3 LYS A 61 15.134 -14.885 12.561 1.00 0.00 H new ATOM 0 HE2 LYS A 61 14.522 -15.333 9.643 1.00 0.00 H new ATOM 0 HE3 LYS A 61 15.888 -16.167 10.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 13.888 -17.496 10.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 14.411 -17.086 12.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 13.087 -16.278 11.353 1.00 0.00 H new TER 895 LYS A 61 HETATM 896 ZN ZN A 62 -0.994 -2.655 7.426 1.00 0.00 ZN HETATM 897 ZN ZN A 63 3.482 7.597 -2.126 1.00 0.00 ZN