USER MOD reduce.3.24.130724 H: found=0, std=0, add=575, rem=0, adj=28 USER MOD reduce.3.24.130724 removed 566 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 61 CYS SG : rot -148:sc= -0.0488 USER MOD Set 1.2: A 71 TYR OH : rot 30:sc= 0.37 USER MOD Set 1.3: A 80 HIS : no HE2:sc= -1.39 K(o=-3.9,f=-15!) USER MOD Set 1.4: A 85 HIS : no HD1:sc= -2.82 K(o=-3.9,f=-16!) USER MOD Set 2.1: A 82 ASN : amide:sc= -6.08! C(o=-9.5!,f=-21!) USER MOD Set 2.2: A 83 HIS :FLIP no HE2:sc= -3.46! C(o=-12!,f=-9.5!) USER MOD Set 3.1: A 54 THR OG1 : rot 180:sc= -0.258 USER MOD Set 3.2: A 57 SER OG : rot 180:sc= 0 USER MOD Set 4.1: A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 4.2: A 44 SER OG : rot 180:sc= 0 USER MOD Set 5.1: A 20 CYS SG : rot -84:sc= 1.72! USER MOD Set 5.2: A 22 HIS : no HE2:sc= -2.32! C(o=-1.8!,f=-23!) USER MOD Set 5.3: A 40 CYS SG : rot 30:sc= 2.08 USER MOD Set 5.4: A 43 CYS SG : rot 151:sc= -3.24! USER MOD Set 6.1: A 4 CYS SG : rot 165:sc= 0.924 USER MOD Set 6.2: A 7 CYS SG : rot 142:sc= -3.37! USER MOD Set 6.3: A 25 CYS SG : rot 131:sc= -3.29! USER MOD Set 6.4: A 28 CYS SG : rot 175:sc= -1.12! USER MOD Single : A 6 LYS NZ :NH3+ -151:sc= -0.0487 (180deg=-0.462) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl -168:sc= -4.14! (180deg=-5.06!) USER MOD Single : A 21 LYS NZ :NH3+ 143:sc= -0.181 (180deg=-0.965) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 HIS :FLIP no HE2:sc= -0.17 F(o=-0.78,f=-0.17) USER MOD Single : A 34 LYS NZ :NH3+ -128:sc= -1.06 (180deg=-4.43!) USER MOD Single : A 48 GLN : amide:sc= -0.0849 K(o=-0.085,f=-2!) USER MOD Single : A 52 GLN :FLIP amide:sc= -5.96! C(o=-7.2!,f=-6!) USER MOD Single : A 53 CYS SG : rot 27:sc= 0.0245 USER MOD Single : A 60 MET CE :methyl 170:sc= -0.0782 (180deg=-0.145) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0.138 USER MOD Single : A 73 SER OG : rot 24:sc= 0.348 USER MOD Single : A 74 GLN :FLIP amide:sc= -1.77 F(o=-4!,f=-1.8) USER MOD Single : A 78 GLN : amide:sc= -0.706 X(o=-0.71,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 3 -13.450 -9.526 4.303 1.00 0.00 N ATOM 38 CA PHE A 3 -13.261 -10.542 3.228 1.00 0.00 C ATOM 39 C PHE A 3 -12.506 -9.910 2.055 1.00 0.00 C ATOM 40 O PHE A 3 -13.019 -9.051 1.365 1.00 0.00 O ATOM 41 CB PHE A 3 -14.628 -11.038 2.748 1.00 0.00 C ATOM 42 CG PHE A 3 -15.080 -12.188 3.617 1.00 0.00 C ATOM 43 CD1 PHE A 3 -14.437 -13.428 3.526 1.00 0.00 C ATOM 44 CD2 PHE A 3 -16.142 -12.013 4.514 1.00 0.00 C ATOM 45 CE1 PHE A 3 -14.855 -14.494 4.331 1.00 0.00 C ATOM 46 CE2 PHE A 3 -16.560 -13.080 5.318 1.00 0.00 C ATOM 47 CZ PHE A 3 -15.917 -14.321 5.227 1.00 0.00 C ATOM 0 HA PHE A 3 -12.687 -11.382 3.619 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -15.356 -10.228 2.791 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -14.566 -11.357 1.707 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -13.618 -13.562 2.835 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -16.638 -11.056 4.585 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -14.358 -15.450 4.261 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -17.379 -12.946 6.009 1.00 0.00 H new ATOM 0 HZ PHE A 3 -16.240 -15.144 5.847 1.00 0.00 H new ATOM 57 N CYS A 4 -11.287 -10.325 1.827 1.00 0.00 N ATOM 58 CA CYS A 4 -10.497 -9.746 0.705 1.00 0.00 C ATOM 59 C CYS A 4 -11.358 -9.692 -0.554 1.00 0.00 C ATOM 60 O CYS A 4 -12.199 -10.538 -0.781 1.00 0.00 O ATOM 61 CB CYS A 4 -9.268 -10.614 0.444 1.00 0.00 C ATOM 62 SG CYS A 4 -8.270 -9.867 -0.868 1.00 0.00 S ATOM 0 H CYS A 4 -10.806 -11.041 2.371 1.00 0.00 H new ATOM 0 HA CYS A 4 -10.180 -8.737 0.970 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.677 -10.710 1.355 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.574 -11.619 0.155 1.00 0.00 H new ATOM 0 HG CYS A 4 -7.089 -10.409 -0.877 1.00 0.00 H new ATOM 67 N ASP A 5 -11.156 -8.700 -1.373 1.00 0.00 N ATOM 68 CA ASP A 5 -11.966 -8.584 -2.614 1.00 0.00 C ATOM 69 C ASP A 5 -11.405 -9.521 -3.686 1.00 0.00 C ATOM 70 O ASP A 5 -12.130 -9.976 -4.549 1.00 0.00 O ATOM 71 CB ASP A 5 -11.917 -7.142 -3.121 1.00 0.00 C ATOM 72 CG ASP A 5 -12.120 -6.181 -1.949 1.00 0.00 C ATOM 73 OD1 ASP A 5 -13.034 -6.407 -1.173 1.00 0.00 O ATOM 74 OD2 ASP A 5 -11.357 -5.234 -1.847 1.00 0.00 O ATOM 0 H ASP A 5 -10.464 -7.964 -1.236 1.00 0.00 H new ATOM 0 HA ASP A 5 -12.998 -8.860 -2.398 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -10.959 -6.947 -3.603 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -12.690 -6.983 -3.873 1.00 0.00 H new ATOM 79 N LYS A 6 -10.125 -9.806 -3.649 1.00 0.00 N ATOM 80 CA LYS A 6 -9.532 -10.704 -4.678 1.00 0.00 C ATOM 81 C LYS A 6 -9.262 -12.083 -4.083 1.00 0.00 C ATOM 82 O LYS A 6 -9.769 -13.084 -4.552 1.00 0.00 O ATOM 83 CB LYS A 6 -8.217 -10.105 -5.177 1.00 0.00 C ATOM 84 CG LYS A 6 -7.771 -10.841 -6.444 1.00 0.00 C ATOM 85 CD LYS A 6 -8.624 -10.416 -7.648 1.00 0.00 C ATOM 86 CE LYS A 6 -9.345 -11.639 -8.217 1.00 0.00 C ATOM 87 NZ LYS A 6 -8.341 -12.616 -8.723 1.00 0.00 N ATOM 0 H LYS A 6 -9.470 -9.454 -2.950 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.233 -10.804 -5.506 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.345 -9.043 -5.386 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.451 -10.188 -4.406 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.721 -10.628 -6.643 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.856 -11.917 -6.294 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.349 -9.661 -7.345 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.993 -9.964 -8.413 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.962 -12.102 -7.447 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.014 -11.338 -9.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.754 -13.165 -9.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.501 -12.106 -9.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.066 -13.260 -7.955 1.00 0.00 H new ATOM 101 N CYS A 7 -8.457 -12.150 -3.064 1.00 0.00 N ATOM 102 CA CYS A 7 -8.141 -13.468 -2.449 1.00 0.00 C ATOM 103 C CYS A 7 -9.422 -14.131 -1.936 1.00 0.00 C ATOM 104 O CYS A 7 -9.526 -15.341 -1.884 1.00 0.00 O ATOM 105 CB CYS A 7 -7.164 -13.266 -1.290 1.00 0.00 C ATOM 106 SG CYS A 7 -5.837 -12.152 -1.815 1.00 0.00 S ATOM 0 H CYS A 7 -8.002 -11.348 -2.628 1.00 0.00 H new ATOM 0 HA CYS A 7 -7.688 -14.114 -3.201 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.685 -12.849 -0.428 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.748 -14.224 -0.978 1.00 0.00 H new ATOM 0 HG CYS A 7 -5.514 -11.367 -0.830 1.00 0.00 H new ATOM 111 N GLY A 8 -10.402 -13.354 -1.563 1.00 0.00 N ATOM 112 CA GLY A 8 -11.674 -13.950 -1.063 1.00 0.00 C ATOM 113 C GLY A 8 -11.458 -14.552 0.328 1.00 0.00 C ATOM 114 O GLY A 8 -12.309 -15.244 0.851 1.00 0.00 O ATOM 0 H GLY A 8 -10.377 -12.334 -1.583 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -12.451 -13.187 -1.022 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -12.020 -14.720 -1.752 1.00 0.00 H new ATOM 118 N LEU A 9 -10.328 -14.287 0.932 1.00 0.00 N ATOM 119 CA LEU A 9 -10.053 -14.836 2.294 1.00 0.00 C ATOM 120 C LEU A 9 -10.269 -13.723 3.323 1.00 0.00 C ATOM 121 O LEU A 9 -10.224 -12.555 2.990 1.00 0.00 O ATOM 122 CB LEU A 9 -8.602 -15.322 2.360 1.00 0.00 C ATOM 123 CG LEU A 9 -8.558 -16.842 2.181 1.00 0.00 C ATOM 124 CD1 LEU A 9 -9.146 -17.216 0.819 1.00 0.00 C ATOM 125 CD2 LEU A 9 -7.106 -17.320 2.255 1.00 0.00 C ATOM 0 H LEU A 9 -9.582 -13.713 0.540 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.721 -15.671 2.505 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.010 -14.837 1.583 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.159 -15.046 3.317 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.141 -17.317 2.970 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.114 -18.298 0.694 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.180 -16.875 0.763 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.564 -16.742 0.029 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.072 -18.402 2.128 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.525 -16.843 1.465 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.685 -17.055 3.225 1.00 0.00 H new ATOM 137 N PRO A 10 -10.505 -14.069 4.564 1.00 0.00 N ATOM 138 CA PRO A 10 -10.733 -13.059 5.630 1.00 0.00 C ATOM 139 C PRO A 10 -9.480 -12.240 5.927 1.00 0.00 C ATOM 140 O PRO A 10 -8.580 -12.662 6.626 1.00 0.00 O ATOM 141 CB PRO A 10 -11.155 -13.868 6.846 1.00 0.00 C ATOM 142 CG PRO A 10 -10.666 -15.258 6.601 1.00 0.00 C ATOM 143 CD PRO A 10 -10.583 -15.443 5.083 1.00 0.00 C ATOM 0 HA PRO A 10 -11.486 -12.330 5.331 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.723 -13.457 7.758 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -12.238 -13.851 6.970 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.690 -15.410 7.062 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.344 -15.989 7.042 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.708 -16.028 4.799 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -11.457 -15.968 4.696 1.00 0.00 H new ATOM 151 N ILE A 11 -9.438 -11.068 5.382 1.00 0.00 N ATOM 152 CA ILE A 11 -8.280 -10.156 5.576 1.00 0.00 C ATOM 153 C ILE A 11 -7.864 -10.106 7.047 1.00 0.00 C ATOM 154 O ILE A 11 -8.589 -9.627 7.895 1.00 0.00 O ATOM 155 CB ILE A 11 -8.691 -8.756 5.114 1.00 0.00 C ATOM 156 CG1 ILE A 11 -9.008 -8.797 3.622 1.00 0.00 C ATOM 157 CG2 ILE A 11 -7.551 -7.774 5.354 1.00 0.00 C ATOM 158 CD1 ILE A 11 -9.735 -7.513 3.218 1.00 0.00 C ATOM 0 H ILE A 11 -10.178 -10.688 4.792 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.432 -10.521 4.997 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.568 -8.434 5.676 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.088 -8.903 3.047 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.627 -9.665 3.395 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.851 -6.780 5.023 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.313 -7.746 6.417 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.672 -8.093 4.794 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.961 -7.543 2.152 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.663 -7.427 3.784 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.100 -6.653 3.430 1.00 0.00 H new ATOM 170 N LYS A 12 -6.681 -10.571 7.345 1.00 0.00 N ATOM 171 CA LYS A 12 -6.194 -10.522 8.749 1.00 0.00 C ATOM 172 C LYS A 12 -5.604 -9.133 8.988 1.00 0.00 C ATOM 173 O LYS A 12 -5.678 -8.584 10.069 1.00 0.00 O ATOM 174 CB LYS A 12 -5.114 -11.587 8.961 1.00 0.00 C ATOM 175 CG LYS A 12 -5.604 -12.926 8.408 1.00 0.00 C ATOM 176 CD LYS A 12 -4.816 -14.065 9.058 1.00 0.00 C ATOM 177 CE LYS A 12 -3.323 -13.876 8.784 1.00 0.00 C ATOM 178 NZ LYS A 12 -2.602 -15.151 9.056 1.00 0.00 N ATOM 0 H LYS A 12 -6.032 -10.983 6.675 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.011 -10.715 9.444 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.192 -11.290 8.461 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.885 -11.682 10.022 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.669 -13.046 8.607 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.477 -12.953 7.326 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.000 -14.081 10.132 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.150 -15.024 8.663 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.168 -13.572 7.749 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.925 -13.080 9.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.587 -15.022 8.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.740 -15.422 10.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.975 -15.900 8.438 1.00 0.00 H new ATOM 192 N VAL A 13 -5.038 -8.557 7.961 1.00 0.00 N ATOM 193 CA VAL A 13 -4.457 -7.200 8.070 1.00 0.00 C ATOM 194 C VAL A 13 -4.805 -6.454 6.786 1.00 0.00 C ATOM 195 O VAL A 13 -4.798 -7.020 5.715 1.00 0.00 O ATOM 196 CB VAL A 13 -2.948 -7.295 8.202 1.00 0.00 C ATOM 197 CG1 VAL A 13 -2.434 -6.149 9.075 1.00 0.00 C ATOM 198 CG2 VAL A 13 -2.569 -8.635 8.837 1.00 0.00 C ATOM 0 H VAL A 13 -4.956 -8.983 7.038 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.851 -6.682 8.945 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.496 -7.225 7.213 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.350 -6.220 9.168 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.697 -5.196 8.616 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.888 -6.213 10.064 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.485 -8.700 8.930 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.023 -8.711 9.825 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.928 -9.450 8.209 1.00 0.00 H new ATOM 208 N TYR A 14 -5.127 -5.204 6.873 1.00 0.00 N ATOM 209 CA TYR A 14 -5.506 -4.472 5.637 1.00 0.00 C ATOM 210 C TYR A 14 -4.275 -4.122 4.817 1.00 0.00 C ATOM 211 O TYR A 14 -3.555 -3.189 5.117 1.00 0.00 O ATOM 212 CB TYR A 14 -6.241 -3.188 5.988 1.00 0.00 C ATOM 213 CG TYR A 14 -7.715 -3.469 6.181 1.00 0.00 C ATOM 214 CD1 TYR A 14 -8.134 -4.549 6.968 1.00 0.00 C ATOM 215 CD2 TYR A 14 -8.663 -2.639 5.577 1.00 0.00 C ATOM 216 CE1 TYR A 14 -9.499 -4.796 7.149 1.00 0.00 C ATOM 217 CE2 TYR A 14 -10.028 -2.885 5.758 1.00 0.00 C ATOM 218 CZ TYR A 14 -10.447 -3.963 6.544 1.00 0.00 C ATOM 219 OH TYR A 14 -11.794 -4.207 6.722 1.00 0.00 O ATOM 0 H TYR A 14 -5.146 -4.658 7.734 1.00 0.00 H new ATOM 0 HA TYR A 14 -6.156 -5.123 5.052 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.823 -2.757 6.898 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.104 -2.453 5.195 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.403 -5.192 7.436 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.341 -1.806 4.969 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.821 -5.629 7.756 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -10.759 -2.242 5.290 1.00 0.00 H new ATOM 0 HH TYR A 14 -12.315 -3.535 6.235 1.00 0.00 H new ATOM 229 N GLY A 15 -4.052 -4.841 3.762 1.00 0.00 N ATOM 230 CA GLY A 15 -2.895 -4.531 2.889 1.00 0.00 C ATOM 231 C GLY A 15 -3.258 -3.300 2.078 1.00 0.00 C ATOM 232 O GLY A 15 -3.737 -3.396 0.968 1.00 0.00 O ATOM 0 H GLY A 15 -4.622 -5.633 3.465 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.001 -4.348 3.486 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.673 -5.372 2.232 1.00 0.00 H new ATOM 236 N ARG A 16 -3.056 -2.149 2.649 1.00 0.00 N ATOM 237 CA ARG A 16 -3.415 -0.885 1.945 1.00 0.00 C ATOM 238 C ARG A 16 -2.519 -0.689 0.727 1.00 0.00 C ATOM 239 O ARG A 16 -1.315 -0.806 0.810 1.00 0.00 O ATOM 240 CB ARG A 16 -3.249 0.295 2.904 1.00 0.00 C ATOM 241 CG ARG A 16 -3.662 1.591 2.203 1.00 0.00 C ATOM 242 CD ARG A 16 -4.600 2.384 3.114 1.00 0.00 C ATOM 243 NE ARG A 16 -4.931 3.690 2.478 1.00 0.00 N ATOM 244 CZ ARG A 16 -4.026 4.628 2.405 1.00 0.00 C ATOM 245 NH1 ARG A 16 -2.828 4.419 2.877 1.00 0.00 N ATOM 246 NH2 ARG A 16 -4.320 5.776 1.858 1.00 0.00 N ATOM 0 H ARG A 16 -2.655 -2.026 3.579 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.452 -0.943 1.613 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.859 0.141 3.794 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.213 0.364 3.236 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.780 2.186 1.965 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.159 1.365 1.259 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.512 1.816 3.296 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.128 2.549 4.083 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.864 3.851 2.100 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.597 3.522 3.304 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.122 5.153 2.819 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.256 5.940 1.488 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.613 6.509 1.801 1.00 0.00 H new ATOM 260 N MET A 17 -3.108 -0.399 -0.403 1.00 0.00 N ATOM 261 CA MET A 17 -2.314 -0.199 -1.649 1.00 0.00 C ATOM 262 C MET A 17 -2.477 1.234 -2.157 1.00 0.00 C ATOM 263 O MET A 17 -3.582 1.740 -2.259 1.00 0.00 O ATOM 264 CB MET A 17 -2.829 -1.146 -2.724 1.00 0.00 C ATOM 265 CG MET A 17 -2.938 -2.553 -2.149 1.00 0.00 C ATOM 266 SD MET A 17 -2.760 -3.754 -3.486 1.00 0.00 S ATOM 267 CE MET A 17 -0.954 -3.832 -3.493 1.00 0.00 C ATOM 0 H MET A 17 -4.116 -0.291 -0.516 1.00 0.00 H new ATOM 0 HA MET A 17 -1.264 -0.393 -1.431 1.00 0.00 H new ATOM 0 HB2 MET A 17 -3.802 -0.812 -3.083 1.00 0.00 H new ATOM 0 HB3 MET A 17 -2.155 -1.142 -3.581 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.166 -2.712 -1.396 1.00 0.00 H new ATOM 0 HG3 MET A 17 -3.900 -2.683 -1.653 1.00 0.00 H new ATOM 0 HE1 MET A 17 -0.616 -4.357 -4.387 1.00 0.00 H new ATOM 0 HE2 MET A 17 -0.546 -2.821 -3.490 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.609 -4.365 -2.607 1.00 0.00 H new ATOM 277 N ILE A 18 -1.385 1.878 -2.493 1.00 0.00 N ATOM 278 CA ILE A 18 -1.452 3.276 -3.016 1.00 0.00 C ATOM 279 C ILE A 18 -0.947 3.293 -4.470 1.00 0.00 C ATOM 280 O ILE A 18 -0.205 2.421 -4.874 1.00 0.00 O ATOM 281 CB ILE A 18 -0.560 4.181 -2.160 1.00 0.00 C ATOM 282 CG1 ILE A 18 0.494 3.341 -1.457 1.00 0.00 C ATOM 283 CG2 ILE A 18 -1.400 4.896 -1.098 1.00 0.00 C ATOM 284 CD1 ILE A 18 1.487 4.258 -0.737 1.00 0.00 C ATOM 0 H ILE A 18 -0.444 1.490 -2.426 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.480 3.636 -2.977 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.085 4.916 -2.809 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.020 2.669 -0.742 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.019 2.717 -2.181 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.756 5.536 -0.495 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.162 5.504 -1.586 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.880 4.158 -0.456 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.242 3.653 -0.234 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.971 4.912 -1.463 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.957 4.862 -0.001 1.00 0.00 H new ATOM 296 N PRO A 19 -1.338 4.274 -5.259 1.00 0.00 N ATOM 297 CA PRO A 19 -2.247 5.378 -4.834 1.00 0.00 C ATOM 298 C PRO A 19 -3.718 4.965 -4.900 1.00 0.00 C ATOM 299 O PRO A 19 -4.606 5.724 -4.569 1.00 0.00 O ATOM 300 CB PRO A 19 -1.964 6.475 -5.857 1.00 0.00 C ATOM 301 CG PRO A 19 -1.583 5.750 -7.104 1.00 0.00 C ATOM 302 CD PRO A 19 -0.940 4.430 -6.669 1.00 0.00 C ATOM 0 HA PRO A 19 -2.074 5.680 -3.801 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -2.841 7.102 -6.017 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.161 7.131 -5.521 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.458 5.567 -7.727 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.887 6.342 -7.698 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.294 3.597 -7.276 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.144 4.463 -6.774 1.00 0.00 H new ATOM 310 N CYS A 20 -3.978 3.762 -5.332 1.00 0.00 N ATOM 311 CA CYS A 20 -5.384 3.288 -5.428 1.00 0.00 C ATOM 312 C CYS A 20 -6.067 3.465 -4.075 1.00 0.00 C ATOM 313 O CYS A 20 -7.258 3.689 -3.992 1.00 0.00 O ATOM 314 CB CYS A 20 -5.392 1.808 -5.814 1.00 0.00 C ATOM 315 SG CYS A 20 -6.944 1.407 -6.655 1.00 0.00 S ATOM 0 H CYS A 20 -3.273 3.085 -5.624 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.917 3.864 -6.184 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.546 1.587 -6.465 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.279 1.189 -4.924 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.864 1.154 -5.772 1.00 0.00 H new ATOM 320 N LYS A 21 -5.323 3.350 -3.012 1.00 0.00 N ATOM 321 CA LYS A 21 -5.925 3.493 -1.665 1.00 0.00 C ATOM 322 C LYS A 21 -6.830 2.291 -1.436 1.00 0.00 C ATOM 323 O LYS A 21 -7.771 2.336 -0.669 1.00 0.00 O ATOM 324 CB LYS A 21 -6.747 4.783 -1.591 1.00 0.00 C ATOM 325 CG LYS A 21 -6.446 5.502 -0.275 1.00 0.00 C ATOM 326 CD LYS A 21 -7.427 6.661 -0.089 1.00 0.00 C ATOM 327 CE LYS A 21 -6.651 7.942 0.219 1.00 0.00 C ATOM 328 NZ LYS A 21 -5.730 8.249 -0.911 1.00 0.00 N ATOM 0 H LYS A 21 -4.320 3.162 -3.021 1.00 0.00 H new ATOM 0 HA LYS A 21 -5.147 3.540 -0.903 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -6.506 5.430 -2.435 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -7.811 4.554 -1.658 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.528 4.805 0.559 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.422 5.876 -0.279 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -8.025 6.793 -0.991 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -8.119 6.439 0.723 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.342 8.770 0.374 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.084 7.823 1.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.689 9.278 -1.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.778 7.892 -0.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.079 7.791 -1.777 1.00 0.00 H new ATOM 342 N HIS A 22 -6.548 1.212 -2.113 1.00 0.00 N ATOM 343 CA HIS A 22 -7.388 -0.004 -1.958 1.00 0.00 C ATOM 344 C HIS A 22 -6.823 -0.860 -0.828 1.00 0.00 C ATOM 345 O HIS A 22 -5.837 -0.508 -0.217 1.00 0.00 O ATOM 346 CB HIS A 22 -7.383 -0.804 -3.261 1.00 0.00 C ATOM 347 CG HIS A 22 -8.673 -0.572 -3.998 1.00 0.00 C ATOM 348 ND1 HIS A 22 -8.708 -0.258 -5.350 1.00 0.00 N ATOM 349 CD2 HIS A 22 -9.983 -0.603 -3.587 1.00 0.00 C ATOM 350 CE1 HIS A 22 -10.000 -0.114 -5.700 1.00 0.00 C ATOM 351 NE2 HIS A 22 -10.815 -0.314 -4.663 1.00 0.00 N ATOM 0 H HIS A 22 -5.771 1.122 -2.767 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.412 0.286 -1.722 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.539 -0.503 -3.881 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -7.260 -1.866 -3.048 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -7.902 -0.155 -5.966 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.316 -0.819 -2.582 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.335 0.133 -6.697 1.00 0.00 H new ATOM 359 N VAL A 23 -7.436 -1.980 -0.542 1.00 0.00 N ATOM 360 CA VAL A 23 -6.914 -2.841 0.556 1.00 0.00 C ATOM 361 C VAL A 23 -7.142 -4.319 0.236 1.00 0.00 C ATOM 362 O VAL A 23 -8.084 -4.687 -0.436 1.00 0.00 O ATOM 363 CB VAL A 23 -7.615 -2.497 1.873 1.00 0.00 C ATOM 364 CG1 VAL A 23 -7.887 -0.994 1.939 1.00 0.00 C ATOM 365 CG2 VAL A 23 -8.936 -3.264 1.965 1.00 0.00 C ATOM 0 H VAL A 23 -8.267 -2.331 -1.017 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.844 -2.658 0.652 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.973 -2.780 2.707 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.386 -0.755 2.878 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.944 -0.451 1.881 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.525 -0.703 1.105 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.435 -3.019 2.903 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.578 -2.985 1.129 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.738 -4.335 1.929 1.00 0.00 H new ATOM 375 N PHE A 24 -6.287 -5.166 0.738 1.00 0.00 N ATOM 376 CA PHE A 24 -6.436 -6.634 0.501 1.00 0.00 C ATOM 377 C PHE A 24 -5.663 -7.374 1.582 1.00 0.00 C ATOM 378 O PHE A 24 -4.906 -6.778 2.319 1.00 0.00 O ATOM 379 CB PHE A 24 -5.862 -7.018 -0.864 1.00 0.00 C ATOM 380 CG PHE A 24 -6.383 -6.080 -1.921 1.00 0.00 C ATOM 381 CD1 PHE A 24 -7.651 -6.279 -2.477 1.00 0.00 C ATOM 382 CD2 PHE A 24 -5.590 -5.017 -2.349 1.00 0.00 C ATOM 383 CE1 PHE A 24 -8.125 -5.407 -3.464 1.00 0.00 C ATOM 384 CE2 PHE A 24 -6.060 -4.143 -3.334 1.00 0.00 C ATOM 385 CZ PHE A 24 -7.328 -4.338 -3.892 1.00 0.00 C ATOM 0 H PHE A 24 -5.483 -4.904 1.308 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.493 -6.897 0.526 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.773 -6.978 -0.835 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -6.137 -8.044 -1.108 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -8.263 -7.104 -2.145 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.611 -4.868 -1.919 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -9.104 -5.558 -3.895 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.445 -3.319 -3.664 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.692 -3.664 -4.653 1.00 0.00 H new ATOM 395 N CYS A 25 -5.820 -8.663 1.691 1.00 0.00 N ATOM 396 CA CYS A 25 -5.048 -9.380 2.742 1.00 0.00 C ATOM 397 C CYS A 25 -3.575 -9.015 2.584 1.00 0.00 C ATOM 398 O CYS A 25 -2.949 -9.337 1.594 1.00 0.00 O ATOM 399 CB CYS A 25 -5.222 -10.896 2.605 1.00 0.00 C ATOM 400 SG CYS A 25 -6.097 -11.284 1.075 1.00 0.00 S ATOM 0 H CYS A 25 -6.433 -9.239 1.114 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.413 -9.086 3.726 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.247 -11.384 2.609 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.777 -11.285 3.459 1.00 0.00 H new ATOM 0 HG CYS A 25 -5.455 -12.214 0.432 1.00 0.00 H new ATOM 405 N TYR A 26 -3.017 -8.334 3.544 1.00 0.00 N ATOM 406 CA TYR A 26 -1.585 -7.940 3.437 1.00 0.00 C ATOM 407 C TYR A 26 -0.744 -9.173 3.126 1.00 0.00 C ATOM 408 O TYR A 26 0.386 -9.068 2.702 1.00 0.00 O ATOM 409 CB TYR A 26 -1.138 -7.300 4.757 1.00 0.00 C ATOM 410 CG TYR A 26 0.274 -6.746 4.650 1.00 0.00 C ATOM 411 CD1 TYR A 26 0.610 -5.801 3.663 1.00 0.00 C ATOM 412 CD2 TYR A 26 1.249 -7.171 5.563 1.00 0.00 C ATOM 413 CE1 TYR A 26 1.912 -5.294 3.596 1.00 0.00 C ATOM 414 CE2 TYR A 26 2.549 -6.661 5.490 1.00 0.00 C ATOM 415 CZ TYR A 26 2.882 -5.724 4.508 1.00 0.00 C ATOM 416 OH TYR A 26 4.165 -5.221 4.439 1.00 0.00 O ATOM 0 H TYR A 26 -3.489 -8.033 4.397 1.00 0.00 H new ATOM 0 HA TYR A 26 -1.454 -7.216 2.633 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -1.826 -6.499 5.027 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.181 -8.040 5.556 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -0.137 -5.467 2.958 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.996 -7.894 6.324 1.00 0.00 H new ATOM 0 HE1 TYR A 26 2.169 -4.569 2.838 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.298 -6.992 6.194 1.00 0.00 H new ATOM 0 HH TYR A 26 4.712 -5.623 5.145 1.00 0.00 H new ATOM 426 N ASP A 27 -1.291 -10.340 3.305 1.00 0.00 N ATOM 427 CA ASP A 27 -0.515 -11.569 2.992 1.00 0.00 C ATOM 428 C ASP A 27 -0.430 -11.701 1.476 1.00 0.00 C ATOM 429 O ASP A 27 0.595 -12.037 0.918 1.00 0.00 O ATOM 430 CB ASP A 27 -1.215 -12.793 3.584 1.00 0.00 C ATOM 431 CG ASP A 27 -0.850 -12.924 5.064 1.00 0.00 C ATOM 432 OD1 ASP A 27 -0.678 -11.899 5.704 1.00 0.00 O ATOM 433 OD2 ASP A 27 -0.749 -14.045 5.533 1.00 0.00 O ATOM 0 H ASP A 27 -2.237 -10.496 3.653 1.00 0.00 H new ATOM 0 HA ASP A 27 0.485 -11.504 3.422 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.295 -12.697 3.472 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -0.917 -13.692 3.044 1.00 0.00 H new ATOM 438 N CYS A 28 -1.504 -11.425 0.802 1.00 0.00 N ATOM 439 CA CYS A 28 -1.478 -11.515 -0.675 1.00 0.00 C ATOM 440 C CYS A 28 -0.858 -10.236 -1.223 1.00 0.00 C ATOM 441 O CYS A 28 -0.256 -10.224 -2.279 1.00 0.00 O ATOM 442 CB CYS A 28 -2.901 -11.680 -1.213 1.00 0.00 C ATOM 443 SG CYS A 28 -3.678 -10.053 -1.372 1.00 0.00 S ATOM 0 H CYS A 28 -2.396 -11.142 1.209 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.890 -12.378 -0.987 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.880 -12.181 -2.181 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.485 -12.310 -0.541 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.842 -10.181 -1.936 1.00 0.00 H new ATOM 448 N ALA A 29 -0.983 -9.157 -0.502 1.00 0.00 N ATOM 449 CA ALA A 29 -0.393 -7.888 -0.970 1.00 0.00 C ATOM 450 C ALA A 29 1.130 -8.020 -0.962 1.00 0.00 C ATOM 451 O ALA A 29 1.811 -7.499 -1.826 1.00 0.00 O ATOM 452 CB ALA A 29 -0.840 -6.761 -0.034 1.00 0.00 C ATOM 0 H ALA A 29 -1.471 -9.107 0.392 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.724 -7.659 -1.983 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.410 -5.817 -0.370 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.928 -6.689 -0.045 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.501 -6.974 0.980 1.00 0.00 H new ATOM 458 N ILE A 30 1.676 -8.721 -0.005 1.00 0.00 N ATOM 459 CA ILE A 30 3.148 -8.876 0.025 1.00 0.00 C ATOM 460 C ILE A 30 3.550 -9.957 -0.970 1.00 0.00 C ATOM 461 O ILE A 30 4.583 -9.875 -1.603 1.00 0.00 O ATOM 462 CB ILE A 30 3.612 -9.234 1.441 1.00 0.00 C ATOM 463 CG1 ILE A 30 3.097 -10.615 1.865 1.00 0.00 C ATOM 464 CG2 ILE A 30 3.075 -8.186 2.413 1.00 0.00 C ATOM 465 CD1 ILE A 30 3.713 -11.000 3.214 1.00 0.00 C ATOM 0 H ILE A 30 1.168 -9.186 0.747 1.00 0.00 H new ATOM 0 HA ILE A 30 3.626 -7.938 -0.255 1.00 0.00 H new ATOM 0 HB ILE A 30 4.702 -9.255 1.453 1.00 0.00 H new ATOM 0 HG12 ILE A 30 2.010 -10.602 1.941 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.355 -11.358 1.110 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.398 -8.429 3.425 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.457 -7.203 2.136 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.986 -8.176 2.372 1.00 0.00 H new ATOM 0 HD11 ILE A 30 3.346 -11.982 3.515 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.799 -11.030 3.123 1.00 0.00 H new ATOM 0 HD13 ILE A 30 3.433 -10.262 3.966 1.00 0.00 H new ATOM 477 N LEU A 31 2.737 -10.966 -1.130 1.00 0.00 N ATOM 478 CA LEU A 31 3.096 -12.026 -2.113 1.00 0.00 C ATOM 479 C LEU A 31 3.118 -11.399 -3.503 1.00 0.00 C ATOM 480 O LEU A 31 3.793 -11.868 -4.397 1.00 0.00 O ATOM 481 CB LEU A 31 2.068 -13.158 -2.081 1.00 0.00 C ATOM 482 CG LEU A 31 2.278 -14.019 -0.828 1.00 0.00 C ATOM 483 CD1 LEU A 31 1.119 -15.008 -0.692 1.00 0.00 C ATOM 484 CD2 LEU A 31 3.597 -14.797 -0.929 1.00 0.00 C ATOM 0 H LEU A 31 1.857 -11.101 -0.633 1.00 0.00 H new ATOM 0 HA LEU A 31 4.072 -12.442 -1.863 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.059 -12.745 -2.084 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.164 -13.773 -2.976 1.00 0.00 H new ATOM 0 HG LEU A 31 2.317 -13.367 0.045 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.266 -15.621 0.197 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.181 -14.460 -0.604 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.083 -15.649 -1.573 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.732 -15.403 -0.033 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.571 -15.445 -1.805 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.427 -14.096 -1.021 1.00 0.00 H new ATOM 496 N HIS A 32 2.390 -10.326 -3.691 1.00 0.00 N ATOM 497 CA HIS A 32 2.388 -9.665 -5.020 1.00 0.00 C ATOM 498 C HIS A 32 3.636 -8.795 -5.131 1.00 0.00 C ATOM 499 O HIS A 32 4.286 -8.746 -6.155 1.00 0.00 O ATOM 500 CB HIS A 32 1.135 -8.801 -5.165 1.00 0.00 C ATOM 501 CG HIS A 32 0.065 -9.593 -5.865 1.00 0.00 C ATOM 502 ND1 HIS A 32 -1.040 -10.258 -5.395 1.00 0.00 N flip ATOM 503 CD2 HIS A 32 0.064 -9.781 -7.240 1.00 0.00 C flip ATOM 504 CE1 HIS A 32 -1.715 -10.847 -6.458 1.00 0.00 C flip ATOM 505 NE2 HIS A 32 -1.011 -10.532 -7.547 1.00 0.00 N flip ATOM 0 H HIS A 32 1.802 -9.886 -2.983 1.00 0.00 H new ATOM 0 HA HIS A 32 2.388 -10.415 -5.811 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.784 -8.481 -4.184 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.365 -7.898 -5.731 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -1.322 -10.312 -4.416 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.793 -9.395 -7.937 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.619 -11.436 -6.412 1.00 0.00 H new ATOM 514 N GLU A 33 3.984 -8.116 -4.075 1.00 0.00 N ATOM 515 CA GLU A 33 5.199 -7.258 -4.113 1.00 0.00 C ATOM 516 C GLU A 33 6.446 -8.139 -4.022 1.00 0.00 C ATOM 517 O GLU A 33 7.518 -7.757 -4.446 1.00 0.00 O ATOM 518 CB GLU A 33 5.173 -6.284 -2.936 1.00 0.00 C ATOM 519 CG GLU A 33 5.024 -4.857 -3.461 1.00 0.00 C ATOM 520 CD GLU A 33 6.316 -4.429 -4.158 1.00 0.00 C ATOM 521 OE1 GLU A 33 7.276 -5.179 -4.094 1.00 0.00 O ATOM 522 OE2 GLU A 33 6.325 -3.360 -4.744 1.00 0.00 O ATOM 0 H GLU A 33 3.480 -8.118 -3.188 1.00 0.00 H new ATOM 0 HA GLU A 33 5.219 -6.696 -5.047 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.346 -6.526 -2.268 1.00 0.00 H new ATOM 0 HB3 GLU A 33 6.090 -6.375 -2.354 1.00 0.00 H new ATOM 0 HG2 GLU A 33 4.187 -4.801 -4.157 1.00 0.00 H new ATOM 0 HG3 GLU A 33 4.800 -4.178 -2.638 1.00 0.00 H new ATOM 529 N LYS A 34 6.314 -9.318 -3.478 1.00 0.00 N ATOM 530 CA LYS A 34 7.490 -10.221 -3.373 1.00 0.00 C ATOM 531 C LYS A 34 7.696 -10.909 -4.718 1.00 0.00 C ATOM 532 O LYS A 34 8.807 -11.142 -5.149 1.00 0.00 O ATOM 533 CB LYS A 34 7.234 -11.275 -2.293 1.00 0.00 C ATOM 534 CG LYS A 34 7.346 -10.630 -0.910 1.00 0.00 C ATOM 535 CD LYS A 34 6.711 -11.549 0.135 1.00 0.00 C ATOM 536 CE LYS A 34 7.538 -11.512 1.422 1.00 0.00 C ATOM 537 NZ LYS A 34 6.791 -12.200 2.512 1.00 0.00 N ATOM 0 H LYS A 34 5.443 -9.693 -3.103 1.00 0.00 H new ATOM 0 HA LYS A 34 8.378 -9.647 -3.107 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.243 -11.711 -2.423 1.00 0.00 H new ATOM 0 HB3 LYS A 34 7.954 -12.088 -2.386 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.393 -10.451 -0.664 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.848 -9.660 -0.908 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.688 -11.232 0.339 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.659 -12.569 -0.246 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.500 -11.999 1.263 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.746 -10.480 1.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.737 -11.577 3.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.830 -12.426 2.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.284 -13.079 2.770 1.00 0.00 H new ATOM 614 N MET A 39 1.202 -4.940 -8.612 1.00 0.00 N ATOM 615 CA MET A 39 -0.103 -4.589 -9.241 1.00 0.00 C ATOM 616 C MET A 39 -1.231 -4.770 -8.220 1.00 0.00 C ATOM 617 O MET A 39 -1.288 -5.757 -7.518 1.00 0.00 O ATOM 618 CB MET A 39 -0.352 -5.505 -10.443 1.00 0.00 C ATOM 619 CG MET A 39 -0.865 -6.864 -9.960 1.00 0.00 C ATOM 620 SD MET A 39 -0.681 -8.082 -11.285 1.00 0.00 S ATOM 621 CE MET A 39 -2.243 -8.954 -11.008 1.00 0.00 C ATOM 0 HA MET A 39 -0.078 -3.551 -9.572 1.00 0.00 H new ATOM 0 HB2 MET A 39 -1.079 -5.049 -11.115 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.569 -5.634 -11.011 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.309 -7.183 -9.078 1.00 0.00 H new ATOM 0 HG3 MET A 39 -1.912 -6.786 -9.665 1.00 0.00 H new ATOM 0 HE1 MET A 39 -2.340 -9.764 -11.730 1.00 0.00 H new ATOM 0 HE2 MET A 39 -2.256 -9.364 -9.998 1.00 0.00 H new ATOM 0 HE3 MET A 39 -3.074 -8.259 -11.128 1.00 0.00 H new ATOM 631 N CYS A 40 -2.133 -3.830 -8.144 1.00 0.00 N ATOM 632 CA CYS A 40 -3.265 -3.954 -7.178 1.00 0.00 C ATOM 633 C CYS A 40 -4.130 -5.170 -7.571 1.00 0.00 C ATOM 634 O CYS A 40 -4.743 -5.161 -8.616 1.00 0.00 O ATOM 635 CB CYS A 40 -4.122 -2.686 -7.257 1.00 0.00 C ATOM 636 SG CYS A 40 -5.651 -2.923 -6.317 1.00 0.00 S ATOM 0 H CYS A 40 -2.136 -2.981 -8.709 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.881 -4.084 -6.166 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.568 -1.836 -6.860 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.355 -2.457 -8.297 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.435 -3.752 -5.339 1.00 0.00 H new ATOM 641 N PRO A 41 -4.200 -6.216 -6.767 1.00 0.00 N ATOM 642 CA PRO A 41 -5.027 -7.406 -7.118 1.00 0.00 C ATOM 643 C PRO A 41 -6.475 -7.016 -7.414 1.00 0.00 C ATOM 644 O PRO A 41 -7.246 -7.801 -7.928 1.00 0.00 O ATOM 645 CB PRO A 41 -4.966 -8.299 -5.879 1.00 0.00 C ATOM 646 CG PRO A 41 -3.770 -7.854 -5.110 1.00 0.00 C ATOM 647 CD PRO A 41 -3.529 -6.391 -5.466 1.00 0.00 C ATOM 0 HA PRO A 41 -4.655 -7.900 -8.016 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -5.873 -8.200 -5.282 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.881 -9.349 -6.159 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.936 -7.968 -4.039 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.901 -8.461 -5.364 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.946 -5.724 -4.711 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.464 -6.169 -5.535 1.00 0.00 H new ATOM 655 N GLY A 42 -6.848 -5.806 -7.091 1.00 0.00 N ATOM 656 CA GLY A 42 -8.248 -5.361 -7.348 1.00 0.00 C ATOM 657 C GLY A 42 -8.311 -4.591 -8.667 1.00 0.00 C ATOM 658 O GLY A 42 -9.020 -4.964 -9.580 1.00 0.00 O ATOM 0 H GLY A 42 -6.243 -5.107 -6.660 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.912 -6.224 -7.388 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.595 -4.729 -6.530 1.00 0.00 H new ATOM 662 N CYS A 43 -7.582 -3.513 -8.773 1.00 0.00 N ATOM 663 CA CYS A 43 -7.611 -2.717 -10.029 1.00 0.00 C ATOM 664 C CYS A 43 -6.499 -3.184 -10.969 1.00 0.00 C ATOM 665 O CYS A 43 -6.579 -3.019 -12.170 1.00 0.00 O ATOM 666 CB CYS A 43 -7.412 -1.236 -9.701 1.00 0.00 C ATOM 667 SG CYS A 43 -8.317 -0.827 -8.189 1.00 0.00 S ATOM 0 H CYS A 43 -6.968 -3.151 -8.043 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.575 -2.857 -10.517 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.351 -1.020 -9.572 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.765 -0.619 -10.527 1.00 0.00 H new ATOM 0 HG CYS A 43 -7.713 0.144 -7.571 1.00 0.00 H new ATOM 672 N SER A 44 -5.461 -3.764 -10.431 1.00 0.00 N ATOM 673 CA SER A 44 -4.339 -4.242 -11.288 1.00 0.00 C ATOM 674 C SER A 44 -3.512 -3.044 -11.759 1.00 0.00 C ATOM 675 O SER A 44 -3.079 -2.990 -12.893 1.00 0.00 O ATOM 676 CB SER A 44 -4.898 -4.990 -12.500 1.00 0.00 C ATOM 677 OG SER A 44 -4.027 -6.062 -12.832 1.00 0.00 O ATOM 0 H SER A 44 -5.341 -3.928 -9.431 1.00 0.00 H new ATOM 0 HA SER A 44 -3.705 -4.916 -10.712 1.00 0.00 H new ATOM 0 HB2 SER A 44 -5.895 -5.371 -12.279 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.997 -4.311 -13.347 1.00 0.00 H new ATOM 0 HG SER A 44 -4.383 -6.544 -13.607 1.00 0.00 H new ATOM 683 N ASP A 45 -3.289 -2.091 -10.889 1.00 0.00 N ATOM 684 CA ASP A 45 -2.488 -0.892 -11.264 1.00 0.00 C ATOM 685 C ASP A 45 -1.191 -0.888 -10.448 1.00 0.00 C ATOM 686 O ASP A 45 -1.117 -1.492 -9.398 1.00 0.00 O ATOM 687 CB ASP A 45 -3.289 0.374 -10.952 1.00 0.00 C ATOM 688 CG ASP A 45 -3.880 0.935 -12.247 1.00 0.00 C ATOM 689 OD1 ASP A 45 -4.400 0.153 -13.025 1.00 0.00 O ATOM 690 OD2 ASP A 45 -3.803 2.137 -12.437 1.00 0.00 O ATOM 0 H ASP A 45 -3.631 -2.095 -9.928 1.00 0.00 H new ATOM 0 HA ASP A 45 -2.257 -0.919 -12.329 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.086 0.148 -10.244 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -2.646 1.117 -10.481 1.00 0.00 H new ATOM 695 N PRO A 46 -0.174 -0.218 -10.925 1.00 0.00 N ATOM 696 CA PRO A 46 1.140 -0.151 -10.225 1.00 0.00 C ATOM 697 C PRO A 46 1.003 0.343 -8.781 1.00 0.00 C ATOM 698 O PRO A 46 0.943 1.530 -8.526 1.00 0.00 O ATOM 699 CB PRO A 46 1.969 0.842 -11.053 1.00 0.00 C ATOM 700 CG PRO A 46 1.012 1.508 -11.988 1.00 0.00 C ATOM 701 CD PRO A 46 -0.161 0.551 -12.174 1.00 0.00 C ATOM 0 HA PRO A 46 1.600 -1.137 -10.154 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.457 1.574 -10.409 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.756 0.327 -11.604 1.00 0.00 H new ATOM 0 HG2 PRO A 46 0.673 2.460 -11.580 1.00 0.00 H new ATOM 0 HG3 PRO A 46 1.491 1.723 -12.943 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -1.097 1.088 -12.325 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -0.020 -0.094 -13.041 1.00 0.00 H new ATOM 709 N VAL A 47 0.959 -0.556 -7.834 1.00 0.00 N ATOM 710 CA VAL A 47 0.836 -0.126 -6.413 1.00 0.00 C ATOM 711 C VAL A 47 2.145 0.555 -6.002 1.00 0.00 C ATOM 712 O VAL A 47 3.187 -0.066 -5.936 1.00 0.00 O ATOM 713 CB VAL A 47 0.539 -1.336 -5.529 1.00 0.00 C ATOM 714 CG1 VAL A 47 -0.606 -2.138 -6.159 1.00 0.00 C ATOM 715 CG2 VAL A 47 1.782 -2.218 -5.407 1.00 0.00 C ATOM 0 H VAL A 47 1.003 -1.564 -7.983 1.00 0.00 H new ATOM 0 HA VAL A 47 0.013 0.579 -6.295 1.00 0.00 H new ATOM 0 HB VAL A 47 0.254 -0.999 -4.533 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -0.828 -3.005 -5.537 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -1.493 -1.509 -6.234 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -0.312 -2.471 -7.154 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.558 -3.077 -4.775 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.081 -2.564 -6.396 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.594 -1.643 -4.963 1.00 0.00 H new ATOM 725 N GLN A 48 2.106 1.835 -5.751 1.00 0.00 N ATOM 726 CA GLN A 48 3.351 2.557 -5.375 1.00 0.00 C ATOM 727 C GLN A 48 3.972 1.872 -4.177 1.00 0.00 C ATOM 728 O GLN A 48 5.125 1.491 -4.194 1.00 0.00 O ATOM 729 CB GLN A 48 3.026 4.010 -5.026 1.00 0.00 C ATOM 730 CG GLN A 48 2.767 4.789 -6.318 1.00 0.00 C ATOM 731 CD GLN A 48 4.067 5.384 -6.854 1.00 0.00 C ATOM 732 OE1 GLN A 48 5.131 5.163 -6.311 1.00 0.00 O ATOM 733 NE2 GLN A 48 4.020 6.138 -7.917 1.00 0.00 N ATOM 0 H GLN A 48 1.265 2.411 -5.790 1.00 0.00 H new ATOM 0 HA GLN A 48 4.049 2.544 -6.212 1.00 0.00 H new ATOM 0 HB2 GLN A 48 2.151 4.054 -4.378 1.00 0.00 H new ATOM 0 HB3 GLN A 48 3.853 4.459 -4.476 1.00 0.00 H new ATOM 0 HG2 GLN A 48 2.327 4.129 -7.066 1.00 0.00 H new ATOM 0 HG3 GLN A 48 2.046 5.585 -6.131 1.00 0.00 H new ATOM 0 HE21 GLN A 48 3.126 6.323 -8.372 1.00 0.00 H new ATOM 0 HE22 GLN A 48 4.877 6.543 -8.293 1.00 0.00 H new ATOM 742 N ARG A 49 3.219 1.695 -3.137 1.00 0.00 N ATOM 743 CA ARG A 49 3.788 1.016 -1.953 1.00 0.00 C ATOM 744 C ARG A 49 2.665 0.426 -1.107 1.00 0.00 C ATOM 745 O ARG A 49 1.677 1.062 -0.826 1.00 0.00 O ATOM 746 CB ARG A 49 4.634 2.015 -1.147 1.00 0.00 C ATOM 747 CG ARG A 49 4.186 2.077 0.319 1.00 0.00 C ATOM 748 CD ARG A 49 5.100 3.037 1.083 1.00 0.00 C ATOM 749 NE ARG A 49 6.515 2.593 0.943 1.00 0.00 N ATOM 750 CZ ARG A 49 6.944 1.558 1.610 1.00 0.00 C ATOM 751 NH1 ARG A 49 6.133 0.909 2.401 1.00 0.00 N ATOM 752 NH2 ARG A 49 8.185 1.171 1.489 1.00 0.00 N ATOM 0 H ARG A 49 2.245 1.987 -3.055 1.00 0.00 H new ATOM 0 HA ARG A 49 4.435 0.198 -2.269 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.684 1.727 -1.196 1.00 0.00 H new ATOM 0 HB3 ARG A 49 4.554 3.005 -1.595 1.00 0.00 H new ATOM 0 HG2 ARG A 49 3.151 2.413 0.382 1.00 0.00 H new ATOM 0 HG3 ARG A 49 4.226 1.084 0.766 1.00 0.00 H new ATOM 0 HD2 ARG A 49 4.986 4.050 0.697 1.00 0.00 H new ATOM 0 HD3 ARG A 49 4.819 3.064 2.136 1.00 0.00 H new ATOM 0 HE ARG A 49 7.149 3.099 0.325 1.00 0.00 H new ATOM 0 HH11 ARG A 49 5.164 1.212 2.497 1.00 0.00 H new ATOM 0 HH12 ARG A 49 6.469 0.099 2.923 1.00 0.00 H new ATOM 0 HH21 ARG A 49 8.820 1.678 0.872 1.00 0.00 H new ATOM 0 HH22 ARG A 49 8.520 0.361 2.011 1.00 0.00 H new ATOM 766 N ILE A 50 2.814 -0.789 -0.693 1.00 0.00 N ATOM 767 CA ILE A 50 1.758 -1.412 0.131 1.00 0.00 C ATOM 768 C ILE A 50 2.000 -1.083 1.590 1.00 0.00 C ATOM 769 O ILE A 50 3.125 -0.985 2.039 1.00 0.00 O ATOM 770 CB ILE A 50 1.778 -2.929 -0.019 1.00 0.00 C ATOM 771 CG1 ILE A 50 2.163 -3.303 -1.450 1.00 0.00 C ATOM 772 CG2 ILE A 50 0.395 -3.489 0.317 1.00 0.00 C ATOM 773 CD1 ILE A 50 2.189 -4.826 -1.601 1.00 0.00 C ATOM 0 H ILE A 50 3.622 -1.380 -0.889 1.00 0.00 H new ATOM 0 HA ILE A 50 0.795 -1.025 -0.202 1.00 0.00 H new ATOM 0 HB ILE A 50 2.513 -3.354 0.664 1.00 0.00 H new ATOM 0 HG12 ILE A 50 1.450 -2.871 -2.152 1.00 0.00 H new ATOM 0 HG13 ILE A 50 3.141 -2.888 -1.693 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.406 -4.574 0.211 1.00 0.00 H new ATOM 0 HG22 ILE A 50 0.136 -3.228 1.343 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.344 -3.065 -0.363 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.464 -5.086 -2.623 1.00 0.00 H new ATOM 0 HD12 ILE A 50 2.919 -5.248 -0.910 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.202 -5.231 -1.377 1.00 0.00 H new ATOM 785 N GLU A 51 0.949 -0.922 2.326 1.00 0.00 N ATOM 786 CA GLU A 51 1.096 -0.607 3.773 1.00 0.00 C ATOM 787 C GLU A 51 0.079 -1.407 4.581 1.00 0.00 C ATOM 788 O GLU A 51 -0.960 -1.801 4.089 1.00 0.00 O ATOM 789 CB GLU A 51 0.899 0.890 3.987 1.00 0.00 C ATOM 790 CG GLU A 51 1.787 1.636 2.996 1.00 0.00 C ATOM 791 CD GLU A 51 1.716 3.140 3.272 1.00 0.00 C ATOM 792 OE1 GLU A 51 0.841 3.545 4.017 1.00 0.00 O ATOM 793 OE2 GLU A 51 2.538 3.861 2.730 1.00 0.00 O ATOM 0 H GLU A 51 -0.012 -0.994 1.992 1.00 0.00 H new ATOM 0 HA GLU A 51 2.095 -0.881 4.111 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -0.146 1.161 3.839 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.157 1.165 5.010 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.817 1.289 3.082 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.465 1.428 1.976 1.00 0.00 H new ATOM 800 N GLN A 52 0.389 -1.663 5.819 1.00 0.00 N ATOM 801 CA GLN A 52 -0.532 -2.456 6.678 1.00 0.00 C ATOM 802 C GLN A 52 -1.426 -1.521 7.492 1.00 0.00 C ATOM 803 O GLN A 52 -0.982 -0.506 7.993 1.00 0.00 O ATOM 804 CB GLN A 52 0.288 -3.327 7.633 1.00 0.00 C ATOM 805 CG GLN A 52 0.509 -4.706 7.009 1.00 0.00 C ATOM 806 CD GLN A 52 1.397 -5.544 7.931 1.00 0.00 C ATOM 807 OE1 GLN A 52 0.938 -6.666 8.415 1.00 0.00 O flip ATOM 808 NE2 GLN A 52 2.519 -5.176 8.213 1.00 0.00 N flip ATOM 0 H GLN A 52 1.247 -1.355 6.277 1.00 0.00 H new ATOM 0 HA GLN A 52 -1.156 -3.086 6.044 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.247 -2.853 7.841 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -0.231 -3.427 8.586 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -0.448 -5.205 6.855 1.00 0.00 H new ATOM 0 HG3 GLN A 52 0.977 -4.604 6.030 1.00 0.00 H new ATOM 0 HE21 GLN A 52 2.878 -4.299 7.835 1.00 0.00 H new ATOM 0 HE22 GLN A 52 3.102 -5.743 8.828 1.00 0.00 H new ATOM 817 N CYS A 53 -2.680 -1.859 7.625 1.00 0.00 N ATOM 818 CA CYS A 53 -3.613 -0.997 8.406 1.00 0.00 C ATOM 819 C CYS A 53 -4.552 -1.871 9.242 1.00 0.00 C ATOM 820 O CYS A 53 -4.763 -3.032 8.951 1.00 0.00 O ATOM 821 CB CYS A 53 -4.436 -0.135 7.447 1.00 0.00 C ATOM 822 SG CYS A 53 -3.583 1.437 7.165 1.00 0.00 S ATOM 0 H CYS A 53 -3.100 -2.698 7.225 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.036 -0.354 9.070 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.578 -0.658 6.502 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.427 0.046 7.863 1.00 0.00 H new ATOM 0 HG CYS A 53 -2.304 1.273 7.332 1.00 0.00 H new ATOM 827 N THR A 54 -5.110 -1.323 10.287 1.00 0.00 N ATOM 828 CA THR A 54 -6.029 -2.119 11.147 1.00 0.00 C ATOM 829 C THR A 54 -7.435 -2.118 10.543 1.00 0.00 C ATOM 830 O THR A 54 -7.784 -1.262 9.754 1.00 0.00 O ATOM 831 CB THR A 54 -6.080 -1.506 12.548 1.00 0.00 C ATOM 832 OG1 THR A 54 -5.307 -0.313 12.568 1.00 0.00 O ATOM 833 CG2 THR A 54 -5.515 -2.500 13.563 1.00 0.00 C ATOM 0 H THR A 54 -4.968 -0.357 10.582 1.00 0.00 H new ATOM 0 HA THR A 54 -5.662 -3.144 11.209 1.00 0.00 H new ATOM 0 HB THR A 54 -7.113 -1.275 12.807 1.00 0.00 H new ATOM 0 HG1 THR A 54 -5.339 0.083 13.464 1.00 0.00 H new ATOM 0 HG21 THR A 54 -5.552 -2.062 14.560 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.108 -3.414 13.546 1.00 0.00 H new ATOM 0 HG23 THR A 54 -4.481 -2.733 13.307 1.00 0.00 H new ATOM 841 N ARG A 55 -8.241 -3.077 10.902 1.00 0.00 N ATOM 842 CA ARG A 55 -9.622 -3.146 10.349 1.00 0.00 C ATOM 843 C ARG A 55 -10.312 -1.791 10.490 1.00 0.00 C ATOM 844 O ARG A 55 -10.480 -1.069 9.527 1.00 0.00 O ATOM 845 CB ARG A 55 -10.423 -4.209 11.105 1.00 0.00 C ATOM 846 CG ARG A 55 -11.861 -4.234 10.582 1.00 0.00 C ATOM 847 CD ARG A 55 -12.540 -5.533 11.021 1.00 0.00 C ATOM 848 NE ARG A 55 -12.155 -5.845 12.425 1.00 0.00 N ATOM 849 CZ ARG A 55 -12.731 -5.218 13.415 1.00 0.00 C ATOM 850 NH1 ARG A 55 -13.642 -4.316 13.173 1.00 0.00 N ATOM 851 NH2 ARG A 55 -12.395 -5.492 14.646 1.00 0.00 N ATOM 0 H ARG A 55 -8.001 -3.820 11.558 1.00 0.00 H new ATOM 0 HA ARG A 55 -9.569 -3.410 9.293 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -9.961 -5.188 10.976 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -10.417 -3.992 12.173 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -12.413 -3.375 10.964 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -11.865 -4.158 9.495 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.623 -5.434 10.943 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -12.246 -6.350 10.362 1.00 0.00 H new ATOM 0 HE ARG A 55 -11.441 -6.549 12.614 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.904 -4.101 12.211 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -14.092 -3.826 13.946 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -11.682 -6.196 14.835 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -12.845 -5.002 15.419 1.00 0.00 H new ATOM 865 N GLY A 56 -10.719 -1.441 11.675 1.00 0.00 N ATOM 866 CA GLY A 56 -11.405 -0.134 11.864 1.00 0.00 C ATOM 867 C GLY A 56 -10.406 1.011 11.680 1.00 0.00 C ATOM 868 O GLY A 56 -10.552 2.067 12.263 1.00 0.00 O ATOM 0 H GLY A 56 -10.607 -2.001 12.520 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -12.221 -0.035 11.148 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -11.847 -0.086 12.859 1.00 0.00 H new ATOM 872 N SER A 57 -9.390 0.820 10.878 1.00 0.00 N ATOM 873 CA SER A 57 -8.400 1.914 10.680 1.00 0.00 C ATOM 874 C SER A 57 -8.904 2.844 9.581 1.00 0.00 C ATOM 875 O SER A 57 -8.589 4.018 9.554 1.00 0.00 O ATOM 876 CB SER A 57 -7.052 1.324 10.268 1.00 0.00 C ATOM 877 OG SER A 57 -6.054 2.333 10.347 1.00 0.00 O ATOM 0 H SER A 57 -9.206 -0.038 10.358 1.00 0.00 H new ATOM 0 HA SER A 57 -8.277 2.469 11.610 1.00 0.00 H new ATOM 0 HB2 SER A 57 -6.793 0.489 10.919 1.00 0.00 H new ATOM 0 HB3 SER A 57 -7.109 0.931 9.253 1.00 0.00 H new ATOM 0 HG SER A 57 -5.188 1.957 10.085 1.00 0.00 H new ATOM 883 N LEU A 58 -9.684 2.318 8.676 1.00 0.00 N ATOM 884 CA LEU A 58 -10.221 3.148 7.562 1.00 0.00 C ATOM 885 C LEU A 58 -11.710 3.401 7.782 1.00 0.00 C ATOM 886 O LEU A 58 -12.312 2.854 8.684 1.00 0.00 O ATOM 887 CB LEU A 58 -10.031 2.420 6.233 1.00 0.00 C ATOM 888 CG LEU A 58 -8.723 1.628 6.247 1.00 0.00 C ATOM 889 CD1 LEU A 58 -8.539 0.951 4.890 1.00 0.00 C ATOM 890 CD2 LEU A 58 -7.551 2.578 6.502 1.00 0.00 C ATOM 0 H LEU A 58 -9.974 1.340 8.661 1.00 0.00 H new ATOM 0 HA LEU A 58 -9.685 4.097 7.538 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -10.870 1.747 6.055 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -10.020 3.139 5.414 1.00 0.00 H new ATOM 0 HG LEU A 58 -8.757 0.877 7.036 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -7.608 0.383 4.890 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -9.375 0.277 4.703 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.502 1.709 4.107 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.619 2.012 6.512 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -7.512 3.328 5.712 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -7.686 3.072 7.464 1.00 0.00 H new ATOM 902 N PHE A 59 -12.303 4.226 6.955 1.00 0.00 N ATOM 903 CA PHE A 59 -13.758 4.527 7.097 1.00 0.00 C ATOM 904 C PHE A 59 -14.492 4.072 5.834 1.00 0.00 C ATOM 905 O PHE A 59 -14.214 4.529 4.746 1.00 0.00 O ATOM 906 CB PHE A 59 -13.950 6.033 7.291 1.00 0.00 C ATOM 907 CG PHE A 59 -13.139 6.493 8.479 1.00 0.00 C ATOM 908 CD1 PHE A 59 -11.747 6.602 8.376 1.00 0.00 C ATOM 909 CD2 PHE A 59 -13.779 6.811 9.683 1.00 0.00 C ATOM 910 CE1 PHE A 59 -10.996 7.030 9.478 1.00 0.00 C ATOM 911 CE2 PHE A 59 -13.028 7.237 10.784 1.00 0.00 C ATOM 912 CZ PHE A 59 -11.636 7.346 10.682 1.00 0.00 C ATOM 0 H PHE A 59 -11.838 4.706 6.184 1.00 0.00 H new ATOM 0 HA PHE A 59 -14.161 3.999 7.961 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -13.638 6.569 6.394 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -15.005 6.259 7.447 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -11.253 6.356 7.448 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -14.853 6.727 9.762 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -9.922 7.116 9.399 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -13.522 7.482 11.713 1.00 0.00 H new ATOM 0 HZ PHE A 59 -11.056 7.674 11.532 1.00 0.00 H new ATOM 922 N MET A 60 -15.424 3.167 5.971 1.00 0.00 N ATOM 923 CA MET A 60 -16.168 2.673 4.776 1.00 0.00 C ATOM 924 C MET A 60 -17.269 3.666 4.396 1.00 0.00 C ATOM 925 O MET A 60 -17.889 4.276 5.245 1.00 0.00 O ATOM 926 CB MET A 60 -16.795 1.314 5.095 1.00 0.00 C ATOM 927 CG MET A 60 -15.764 0.427 5.798 1.00 0.00 C ATOM 928 SD MET A 60 -15.894 -1.265 5.168 1.00 0.00 S ATOM 929 CE MET A 60 -15.056 -0.987 3.588 1.00 0.00 C ATOM 0 H MET A 60 -15.702 2.749 6.859 1.00 0.00 H new ATOM 0 HA MET A 60 -15.476 2.572 3.940 1.00 0.00 H new ATOM 0 HB2 MET A 60 -17.670 1.446 5.731 1.00 0.00 H new ATOM 0 HB3 MET A 60 -17.137 0.835 4.177 1.00 0.00 H new ATOM 0 HG2 MET A 60 -14.759 0.814 5.628 1.00 0.00 H new ATOM 0 HG3 MET A 60 -15.932 0.439 6.875 1.00 0.00 H new ATOM 0 HE1 MET A 60 -14.864 -1.945 3.104 1.00 0.00 H new ATOM 0 HE2 MET A 60 -15.688 -0.375 2.944 1.00 0.00 H new ATOM 0 HE3 MET A 60 -14.111 -0.473 3.763 1.00 0.00 H new ATOM 939 N CYS A 61 -17.513 3.825 3.120 1.00 0.00 N ATOM 940 CA CYS A 61 -18.572 4.771 2.661 1.00 0.00 C ATOM 941 C CYS A 61 -19.810 3.981 2.231 1.00 0.00 C ATOM 942 O CYS A 61 -19.860 3.425 1.152 1.00 0.00 O ATOM 943 CB CYS A 61 -18.046 5.579 1.471 1.00 0.00 C ATOM 944 SG CYS A 61 -19.433 6.352 0.601 1.00 0.00 S ATOM 0 H CYS A 61 -17.020 3.336 2.372 1.00 0.00 H new ATOM 0 HA CYS A 61 -18.837 5.446 3.475 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -17.349 6.343 1.817 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -17.495 4.928 0.792 1.00 0.00 H new ATOM 0 HG CYS A 61 -19.154 6.443 -0.666 1.00 0.00 H new ATOM 1051 N ARG A 69 -15.244 3.662 -1.418 1.00 0.00 N ATOM 1052 CA ARG A 69 -13.849 4.173 -1.318 1.00 0.00 C ATOM 1053 C ARG A 69 -13.510 4.446 0.147 1.00 0.00 C ATOM 1054 O ARG A 69 -14.052 5.342 0.763 1.00 0.00 O ATOM 1055 CB ARG A 69 -13.721 5.467 -2.126 1.00 0.00 C ATOM 1056 CG ARG A 69 -14.016 5.179 -3.599 1.00 0.00 C ATOM 1057 CD ARG A 69 -13.435 6.296 -4.468 1.00 0.00 C ATOM 1058 NE ARG A 69 -14.191 6.371 -5.750 1.00 0.00 N ATOM 1059 CZ ARG A 69 -14.027 7.391 -6.546 1.00 0.00 C ATOM 1060 NH1 ARG A 69 -13.205 8.350 -6.217 1.00 0.00 N ATOM 1061 NH2 ARG A 69 -14.685 7.453 -7.672 1.00 0.00 N ATOM 0 HA ARG A 69 -13.159 3.429 -1.715 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -14.415 6.217 -1.745 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -12.717 5.878 -2.019 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -13.585 4.220 -3.886 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -15.092 5.104 -3.757 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -13.494 7.249 -3.942 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -12.380 6.106 -4.666 1.00 0.00 H new ATOM 0 HE ARG A 69 -14.837 5.624 -6.005 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -12.691 8.302 -5.337 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -13.077 9.148 -6.840 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -15.327 6.704 -7.929 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -14.557 8.251 -8.294 1.00 0.00 H new ATOM 1075 N THR A 70 -12.618 3.680 0.714 1.00 0.00 N ATOM 1076 CA THR A 70 -12.251 3.902 2.140 1.00 0.00 C ATOM 1077 C THR A 70 -11.316 5.103 2.246 1.00 0.00 C ATOM 1078 O THR A 70 -10.902 5.673 1.256 1.00 0.00 O ATOM 1079 CB THR A 70 -11.529 2.673 2.694 1.00 0.00 C ATOM 1080 OG1 THR A 70 -11.163 1.815 1.623 1.00 0.00 O ATOM 1081 CG2 THR A 70 -12.443 1.926 3.661 1.00 0.00 C ATOM 0 H THR A 70 -12.129 2.913 0.253 1.00 0.00 H new ATOM 0 HA THR A 70 -13.162 4.082 2.711 1.00 0.00 H new ATOM 0 HB THR A 70 -10.633 2.993 3.226 1.00 0.00 H new ATOM 0 HG1 THR A 70 -10.699 1.028 1.978 1.00 0.00 H new ATOM 0 HG21 THR A 70 -11.922 1.052 4.052 1.00 0.00 H new ATOM 0 HG22 THR A 70 -12.716 2.584 4.486 1.00 0.00 H new ATOM 0 HG23 THR A 70 -13.344 1.608 3.137 1.00 0.00 H new ATOM 1089 N TYR A 71 -10.971 5.481 3.444 1.00 0.00 N ATOM 1090 CA TYR A 71 -10.053 6.631 3.630 1.00 0.00 C ATOM 1091 C TYR A 71 -9.395 6.517 5.003 1.00 0.00 C ATOM 1092 O TYR A 71 -9.513 5.507 5.667 1.00 0.00 O ATOM 1093 CB TYR A 71 -10.840 7.936 3.528 1.00 0.00 C ATOM 1094 CG TYR A 71 -11.311 8.112 2.104 1.00 0.00 C ATOM 1095 CD1 TYR A 71 -10.444 8.638 1.139 1.00 0.00 C ATOM 1096 CD2 TYR A 71 -12.612 7.741 1.747 1.00 0.00 C ATOM 1097 CE1 TYR A 71 -10.878 8.795 -0.182 1.00 0.00 C ATOM 1098 CE2 TYR A 71 -13.047 7.898 0.427 1.00 0.00 C ATOM 1099 CZ TYR A 71 -12.181 8.425 -0.538 1.00 0.00 C ATOM 1100 OH TYR A 71 -12.609 8.579 -1.840 1.00 0.00 O ATOM 0 H TYR A 71 -11.289 5.038 4.306 1.00 0.00 H new ATOM 0 HA TYR A 71 -9.284 6.626 2.857 1.00 0.00 H new ATOM 0 HB2 TYR A 71 -11.692 7.917 4.207 1.00 0.00 H new ATOM 0 HB3 TYR A 71 -10.215 8.778 3.825 1.00 0.00 H new ATOM 0 HD1 TYR A 71 -9.439 8.923 1.414 1.00 0.00 H new ATOM 0 HD2 TYR A 71 -13.280 7.333 2.491 1.00 0.00 H new ATOM 0 HE1 TYR A 71 -10.209 9.201 -0.926 1.00 0.00 H new ATOM 0 HE2 TYR A 71 -14.052 7.612 0.152 1.00 0.00 H new ATOM 0 HH TYR A 71 -11.846 8.486 -2.448 1.00 0.00 H new ATOM 1110 N LEU A 72 -8.695 7.537 5.424 1.00 0.00 N ATOM 1111 CA LEU A 72 -8.011 7.494 6.749 1.00 0.00 C ATOM 1112 C LEU A 72 -8.567 8.595 7.651 1.00 0.00 C ATOM 1113 O LEU A 72 -8.230 8.682 8.816 1.00 0.00 O ATOM 1114 CB LEU A 72 -6.502 7.708 6.564 1.00 0.00 C ATOM 1115 CG LEU A 72 -6.133 7.648 5.078 1.00 0.00 C ATOM 1116 CD1 LEU A 72 -4.636 7.920 4.917 1.00 0.00 C ATOM 1117 CD2 LEU A 72 -6.451 6.257 4.520 1.00 0.00 C ATOM 0 H LEU A 72 -8.567 8.404 4.903 1.00 0.00 H new ATOM 0 HA LEU A 72 -8.187 6.521 7.207 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -6.211 8.673 6.979 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -5.950 6.946 7.114 1.00 0.00 H new ATOM 0 HG LEU A 72 -6.708 8.398 4.535 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -4.370 7.878 3.861 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -4.401 8.909 5.311 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -4.069 7.167 5.464 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -6.187 6.220 3.463 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -5.877 5.507 5.064 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -7.516 6.053 4.635 1.00 0.00 H new ATOM 1129 N SER A 73 -9.416 9.437 7.130 1.00 0.00 N ATOM 1130 CA SER A 73 -9.985 10.525 7.972 1.00 0.00 C ATOM 1131 C SER A 73 -11.391 10.862 7.484 1.00 0.00 C ATOM 1132 O SER A 73 -11.614 11.079 6.310 1.00 0.00 O ATOM 1133 CB SER A 73 -9.096 11.765 7.870 1.00 0.00 C ATOM 1134 OG SER A 73 -8.038 11.663 8.813 1.00 0.00 O ATOM 0 H SER A 73 -9.739 9.419 6.163 1.00 0.00 H new ATOM 0 HA SER A 73 -10.031 10.197 9.010 1.00 0.00 H new ATOM 0 HB2 SER A 73 -8.692 11.855 6.862 1.00 0.00 H new ATOM 0 HB3 SER A 73 -9.683 12.664 8.060 1.00 0.00 H new ATOM 0 HG SER A 73 -7.882 10.720 9.029 1.00 0.00 H new ATOM 1140 N GLN A 74 -12.345 10.907 8.373 1.00 0.00 N ATOM 1141 CA GLN A 74 -13.734 11.233 7.954 1.00 0.00 C ATOM 1142 C GLN A 74 -13.705 12.456 7.043 1.00 0.00 C ATOM 1143 O GLN A 74 -14.582 12.660 6.229 1.00 0.00 O ATOM 1144 CB GLN A 74 -14.582 11.529 9.189 1.00 0.00 C ATOM 1145 CG GLN A 74 -14.640 10.275 10.058 1.00 0.00 C ATOM 1146 CD GLN A 74 -15.746 9.352 9.548 1.00 0.00 C ATOM 1147 OE1 GLN A 74 -15.541 8.649 8.468 1.00 0.00 O flip ATOM 1148 NE2 GLN A 74 -16.805 9.270 10.136 1.00 0.00 N flip ATOM 0 H GLN A 74 -12.221 10.732 9.370 1.00 0.00 H new ATOM 0 HA GLN A 74 -14.167 10.389 7.418 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -14.153 12.358 9.751 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -15.587 11.830 8.893 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -13.681 9.758 10.034 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -14.829 10.548 11.096 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -16.964 9.820 10.980 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -17.536 8.651 9.786 1.00 0.00 H new ATOM 1157 N ARG A 75 -12.692 13.264 7.169 1.00 0.00 N ATOM 1158 CA ARG A 75 -12.583 14.472 6.309 1.00 0.00 C ATOM 1159 C ARG A 75 -12.328 14.038 4.867 1.00 0.00 C ATOM 1160 O ARG A 75 -12.760 14.673 3.927 1.00 0.00 O ATOM 1161 CB ARG A 75 -11.406 15.319 6.796 1.00 0.00 C ATOM 1162 CG ARG A 75 -11.379 16.648 6.041 1.00 0.00 C ATOM 1163 CD ARG A 75 -9.944 16.966 5.616 1.00 0.00 C ATOM 1164 NE ARG A 75 -9.870 18.377 5.142 1.00 0.00 N ATOM 1165 CZ ARG A 75 -8.849 18.775 4.434 1.00 0.00 C ATOM 1166 NH1 ARG A 75 -7.891 17.939 4.142 1.00 0.00 N ATOM 1167 NH2 ARG A 75 -8.788 20.010 4.017 1.00 0.00 N ATOM 0 H ARG A 75 -11.930 13.138 7.835 1.00 0.00 H new ATOM 0 HA ARG A 75 -13.505 15.052 6.360 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -11.495 15.500 7.867 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -10.470 14.782 6.640 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -12.025 16.594 5.165 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -11.767 17.446 6.674 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -9.263 16.816 6.454 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -9.629 16.287 4.823 1.00 0.00 H new ATOM 0 HE ARG A 75 -10.618 19.032 5.371 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -7.940 16.973 4.467 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -7.093 18.251 3.588 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -9.538 20.663 4.245 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -7.990 20.323 3.463 1.00 0.00 H new ATOM 1181 N ASP A 76 -11.630 12.954 4.692 1.00 0.00 N ATOM 1182 CA ASP A 76 -11.337 12.463 3.321 1.00 0.00 C ATOM 1183 C ASP A 76 -12.548 11.690 2.816 1.00 0.00 C ATOM 1184 O ASP A 76 -12.917 11.755 1.655 1.00 0.00 O ATOM 1185 CB ASP A 76 -10.120 11.539 3.361 1.00 0.00 C ATOM 1186 CG ASP A 76 -8.848 12.360 3.146 1.00 0.00 C ATOM 1187 OD1 ASP A 76 -8.826 13.504 3.570 1.00 0.00 O ATOM 1188 OD2 ASP A 76 -7.917 11.831 2.562 1.00 0.00 O ATOM 0 H ASP A 76 -11.247 12.383 5.446 1.00 0.00 H new ATOM 0 HA ASP A 76 -11.126 13.302 2.658 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -10.074 11.022 4.320 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -10.206 10.773 2.590 1.00 0.00 H new ATOM 1193 N LEU A 77 -13.192 10.982 3.693 1.00 0.00 N ATOM 1194 CA LEU A 77 -14.386 10.230 3.288 1.00 0.00 C ATOM 1195 C LEU A 77 -15.513 11.224 3.128 1.00 0.00 C ATOM 1196 O LEU A 77 -16.361 11.085 2.278 1.00 0.00 O ATOM 1197 CB LEU A 77 -14.725 9.224 4.376 1.00 0.00 C ATOM 1198 CG LEU A 77 -16.068 8.572 4.071 1.00 0.00 C ATOM 1199 CD1 LEU A 77 -15.958 7.069 4.308 1.00 0.00 C ATOM 1200 CD2 LEU A 77 -17.131 9.168 4.996 1.00 0.00 C ATOM 0 H LEU A 77 -12.935 10.896 4.676 1.00 0.00 H new ATOM 0 HA LEU A 77 -14.222 9.694 2.353 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -13.946 8.464 4.437 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -14.763 9.721 5.345 1.00 0.00 H new ATOM 0 HG LEU A 77 -16.348 8.753 3.033 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -16.916 6.596 4.092 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -15.192 6.653 3.654 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -15.688 6.883 5.348 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -18.096 8.708 4.785 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -16.858 8.979 6.034 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -17.198 10.243 4.829 1.00 0.00 H new ATOM 1212 N GLN A 78 -15.515 12.251 3.924 1.00 0.00 N ATOM 1213 CA GLN A 78 -16.580 13.266 3.785 1.00 0.00 C ATOM 1214 C GLN A 78 -16.337 13.962 2.466 1.00 0.00 C ATOM 1215 O GLN A 78 -17.251 14.352 1.752 1.00 0.00 O ATOM 1216 CB GLN A 78 -16.512 14.272 4.939 1.00 0.00 C ATOM 1217 CG GLN A 78 -17.628 15.313 4.792 1.00 0.00 C ATOM 1218 CD GLN A 78 -18.990 14.622 4.883 1.00 0.00 C ATOM 1219 OE1 GLN A 78 -19.544 14.485 5.955 1.00 0.00 O ATOM 1220 NE2 GLN A 78 -19.557 14.176 3.794 1.00 0.00 N ATOM 0 H GLN A 78 -14.830 12.428 4.658 1.00 0.00 H new ATOM 0 HA GLN A 78 -17.568 12.807 3.813 1.00 0.00 H new ATOM 0 HB2 GLN A 78 -16.611 13.752 5.892 1.00 0.00 H new ATOM 0 HB3 GLN A 78 -15.541 14.766 4.945 1.00 0.00 H new ATOM 0 HG2 GLN A 78 -17.539 16.069 5.573 1.00 0.00 H new ATOM 0 HG3 GLN A 78 -17.534 15.829 3.837 1.00 0.00 H new ATOM 0 HE21 GLN A 78 -19.092 14.291 2.893 1.00 0.00 H new ATOM 0 HE22 GLN A 78 -20.464 13.713 3.844 1.00 0.00 H new ATOM 1229 N ALA A 79 -15.093 14.084 2.120 1.00 0.00 N ATOM 1230 CA ALA A 79 -14.761 14.714 0.836 1.00 0.00 C ATOM 1231 C ALA A 79 -15.161 13.750 -0.266 1.00 0.00 C ATOM 1232 O ALA A 79 -15.373 14.137 -1.394 1.00 0.00 O ATOM 1233 CB ALA A 79 -13.262 14.992 0.766 1.00 0.00 C ATOM 0 H ALA A 79 -14.296 13.773 2.675 1.00 0.00 H new ATOM 0 HA ALA A 79 -15.290 15.661 0.726 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -13.023 15.459 -0.189 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -12.978 15.661 1.578 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -12.713 14.055 0.859 1.00 0.00 H new ATOM 1239 N HIS A 80 -15.287 12.486 0.050 1.00 0.00 N ATOM 1240 CA HIS A 80 -15.684 11.526 -1.017 1.00 0.00 C ATOM 1241 C HIS A 80 -17.173 11.699 -1.314 1.00 0.00 C ATOM 1242 O HIS A 80 -17.607 11.627 -2.447 1.00 0.00 O ATOM 1243 CB HIS A 80 -15.402 10.086 -0.585 1.00 0.00 C ATOM 1244 CG HIS A 80 -16.010 9.142 -1.583 1.00 0.00 C ATOM 1245 ND1 HIS A 80 -15.296 8.634 -2.656 1.00 0.00 N ATOM 1246 CD2 HIS A 80 -17.268 8.606 -1.683 1.00 0.00 C ATOM 1247 CE1 HIS A 80 -16.123 7.830 -3.350 1.00 0.00 C ATOM 1248 NE2 HIS A 80 -17.339 7.778 -2.798 1.00 0.00 N ATOM 0 H HIS A 80 -15.136 12.087 0.977 1.00 0.00 H new ATOM 0 HA HIS A 80 -15.100 11.731 -1.914 1.00 0.00 H new ATOM 0 HB2 HIS A 80 -14.327 9.918 -0.516 1.00 0.00 H new ATOM 0 HB3 HIS A 80 -15.817 9.903 0.406 1.00 0.00 H new ATOM 0 HD1 HIS A 80 -14.321 8.833 -2.880 1.00 0.00 H new ATOM 0 HD2 HIS A 80 -18.081 8.798 -0.999 1.00 0.00 H new ATOM 0 HE1 HIS A 80 -15.839 7.293 -4.243 1.00 0.00 H new ATOM 1256 N ILE A 81 -17.954 11.932 -0.300 1.00 0.00 N ATOM 1257 CA ILE A 81 -19.420 12.119 -0.509 1.00 0.00 C ATOM 1258 C ILE A 81 -19.672 13.333 -1.375 1.00 0.00 C ATOM 1259 O ILE A 81 -20.379 13.270 -2.356 1.00 0.00 O ATOM 1260 CB ILE A 81 -20.132 12.359 0.818 1.00 0.00 C ATOM 1261 CG1 ILE A 81 -19.546 11.451 1.891 1.00 0.00 C ATOM 1262 CG2 ILE A 81 -21.634 12.111 0.657 1.00 0.00 C ATOM 1263 CD1 ILE A 81 -19.627 9.978 1.473 1.00 0.00 C ATOM 0 H ILE A 81 -17.643 12.002 0.669 1.00 0.00 H new ATOM 0 HA ILE A 81 -19.798 11.214 -0.984 1.00 0.00 H new ATOM 0 HB ILE A 81 -19.986 13.395 1.124 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -18.507 11.723 2.074 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -20.084 11.596 2.828 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -22.136 12.284 1.609 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -22.036 12.791 -0.094 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -21.801 11.081 0.341 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -19.201 9.353 2.258 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -20.669 9.702 1.314 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -19.068 9.831 0.549 1.00 0.00 H new ATOM 1275 N ASN A 82 -19.122 14.449 -1.010 1.00 0.00 N ATOM 1276 CA ASN A 82 -19.376 15.668 -1.811 1.00 0.00 C ATOM 1277 C ASN A 82 -18.631 15.580 -3.128 1.00 0.00 C ATOM 1278 O ASN A 82 -18.937 16.288 -4.067 1.00 0.00 O ATOM 1279 CB ASN A 82 -18.919 16.907 -1.047 1.00 0.00 C ATOM 1280 CG ASN A 82 -17.545 16.660 -0.436 1.00 0.00 C ATOM 1281 OD1 ASN A 82 -16.679 16.096 -1.072 1.00 0.00 O ATOM 1282 ND2 ASN A 82 -17.311 17.069 0.782 1.00 0.00 N ATOM 0 H ASN A 82 -18.514 14.570 -0.200 1.00 0.00 H new ATOM 0 HA ASN A 82 -20.446 15.745 -2.003 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -18.880 17.765 -1.718 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -19.637 17.148 -0.263 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -16.396 16.915 1.205 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -18.044 17.542 1.311 1.00 0.00 H new ATOM 1289 N HIS A 83 -17.647 14.733 -3.213 1.00 0.00 N ATOM 1290 CA HIS A 83 -16.895 14.646 -4.488 1.00 0.00 C ATOM 1291 C HIS A 83 -17.561 13.671 -5.467 1.00 0.00 C ATOM 1292 O HIS A 83 -17.382 13.795 -6.662 1.00 0.00 O ATOM 1293 CB HIS A 83 -15.455 14.201 -4.227 1.00 0.00 C ATOM 1294 CG HIS A 83 -14.690 15.326 -3.585 1.00 0.00 C ATOM 1295 ND1 HIS A 83 -15.081 16.564 -3.138 1.00 0.00 N flip ATOM 1296 CD2 HIS A 83 -13.326 15.244 -3.331 1.00 0.00 C flip ATOM 1297 CE1 HIS A 83 -13.981 17.238 -2.618 1.00 0.00 C flip ATOM 1298 NE2 HIS A 83 -12.951 16.402 -2.757 1.00 0.00 N flip ATOM 0 H HIS A 83 -17.336 14.108 -2.469 1.00 0.00 H new ATOM 0 HA HIS A 83 -16.895 15.639 -4.937 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -15.446 13.325 -3.579 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -14.978 13.910 -5.163 1.00 0.00 H new ATOM 0 HD1 HIS A 83 -16.031 16.932 -3.181 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -12.684 14.404 -3.554 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -13.964 18.230 -2.191 1.00 0.00 H new ATOM 1307 N ARG A 84 -18.291 12.686 -4.986 1.00 0.00 N ATOM 1308 CA ARG A 84 -18.913 11.699 -5.929 1.00 0.00 C ATOM 1309 C ARG A 84 -20.405 11.491 -5.643 1.00 0.00 C ATOM 1310 O ARG A 84 -21.108 10.923 -6.455 1.00 0.00 O ATOM 1311 CB ARG A 84 -18.182 10.347 -5.830 1.00 0.00 C ATOM 1312 CG ARG A 84 -16.691 10.555 -5.513 1.00 0.00 C ATOM 1313 CD ARG A 84 -15.978 11.160 -6.727 1.00 0.00 C ATOM 1314 NE ARG A 84 -14.916 10.227 -7.197 1.00 0.00 N ATOM 1315 CZ ARG A 84 -14.320 10.438 -8.338 1.00 0.00 C ATOM 1316 NH1 ARG A 84 -14.658 11.464 -9.069 1.00 0.00 N ATOM 1317 NH2 ARG A 84 -13.386 9.625 -8.747 1.00 0.00 N ATOM 0 H ARG A 84 -18.480 12.526 -3.997 1.00 0.00 H new ATOM 0 HA ARG A 84 -18.817 12.106 -6.936 1.00 0.00 H new ATOM 0 HB2 ARG A 84 -18.642 9.736 -5.053 1.00 0.00 H new ATOM 0 HB3 ARG A 84 -18.287 9.802 -6.768 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -16.582 11.213 -4.651 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -16.231 9.603 -5.247 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -16.694 11.345 -7.527 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -15.540 12.122 -6.462 1.00 0.00 H new ATOM 0 HE ARG A 84 -14.655 9.423 -6.626 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -15.388 12.100 -8.748 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -14.193 11.630 -9.961 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -13.121 8.823 -8.175 1.00 0.00 H new ATOM 0 HH22 ARG A 84 -12.920 9.791 -9.639 1.00 0.00 H new ATOM 1331 N HIS A 85 -20.895 11.923 -4.509 1.00 0.00 N ATOM 1332 CA HIS A 85 -22.341 11.723 -4.192 1.00 0.00 C ATOM 1333 C HIS A 85 -23.056 13.067 -4.172 1.00 0.00 C ATOM 1334 O HIS A 85 -24.135 13.218 -4.709 1.00 0.00 O ATOM 1335 CB HIS A 85 -22.474 11.055 -2.822 1.00 0.00 C ATOM 1336 CG HIS A 85 -21.625 9.817 -2.790 1.00 0.00 C ATOM 1337 ND1 HIS A 85 -22.163 8.557 -2.596 1.00 0.00 N ATOM 1338 CD2 HIS A 85 -20.273 9.630 -2.930 1.00 0.00 C ATOM 1339 CE1 HIS A 85 -21.149 7.673 -2.627 1.00 0.00 C ATOM 1340 NE2 HIS A 85 -19.973 8.275 -2.827 1.00 0.00 N ATOM 0 H HIS A 85 -20.356 12.405 -3.789 1.00 0.00 H new ATOM 0 HA HIS A 85 -22.792 11.088 -4.955 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -22.163 11.744 -2.037 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -23.516 10.801 -2.628 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -19.551 10.416 -3.095 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -21.271 6.607 -2.505 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -19.054 7.836 -2.890 1.00 0.00 H new