USER MOD reduce.3.24.130724 H: found=0, std=0, add=575, rem=0, adj=26 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 180:sc= 0 USER MOD Set 1.2: A 71 TYR OH : rot 130:sc= 0 USER MOD Set 1.3: A 80 HIS : no HE2:sc= 0.437 K(o=-2.1,f=-7.2!) USER MOD Set 1.4: A 85 HIS : no HD1:sc= -2.56! C(o=-2.1!,f=-11!) USER MOD Set 2.1: A 53 CYS SG : rot 180:sc= 0 USER MOD Set 2.2: A 54 THR OG1 : rot 180:sc= -0.174 USER MOD Set 2.3: A 57 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 20 CYS SG : rot 150:sc= -1.6! USER MOD Set 3.2: A 22 HIS : no HE2:sc= -5.35! C(o=-8.8!,f=-22!) USER MOD Set 3.3: A 40 CYS SG : rot 29:sc= 0.0571 USER MOD Set 3.4: A 43 CYS SG : rot 157:sc= -1.96! USER MOD Set 4.1: A 4 CYS SG : rot 110:sc= 0.32! USER MOD Set 4.2: A 7 CYS SG : rot 72:sc= -1.13! USER MOD Set 4.3: A 25 CYS SG : rot 119:sc= -1.86! USER MOD Set 4.4: A 28 CYS SG : rot 129:sc= 0.483! USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= -0.0297 USER MOD Single : A 17 MET CE :methyl -173:sc= -3.45! (180deg=-4.08!) USER MOD Single : A 21 LYS NZ :NH3+ -127:sc= -0.32 (180deg=-3.54!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.0788 K(o=-0.079,f=-0.59) USER MOD Single : A 34 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.0758) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot -80:sc= 0.43 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0.125 USER MOD Single : A 73 SER OG : rot -2:sc= 0.299 USER MOD Single : A 74 GLN :FLIP amide:sc= -7.12! C(o=-11!,f=-7.1!) USER MOD Single : A 78 GLN :FLIP amide:sc= -0.435 F(o=-0.97,f=-0.43) USER MOD Single : A 82 ASN :FLIP amide:sc= -1.05 F(o=-3!,f=-1) USER MOD Single : A 83 HIS :FLIP no HD1:sc= -2.71! C(o=-3.4!,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 3 -12.597 -9.935 4.189 1.00 0.00 N ATOM 38 CA PHE A 3 -12.702 -10.892 3.055 1.00 0.00 C ATOM 39 C PHE A 3 -11.858 -10.397 1.871 1.00 0.00 C ATOM 40 O PHE A 3 -12.181 -9.429 1.210 1.00 0.00 O ATOM 41 CB PHE A 3 -14.177 -11.050 2.649 1.00 0.00 C ATOM 42 CG PHE A 3 -14.617 -9.900 1.768 1.00 0.00 C ATOM 43 CD1 PHE A 3 -14.527 -8.583 2.236 1.00 0.00 C ATOM 44 CD2 PHE A 3 -15.115 -10.152 0.482 1.00 0.00 C ATOM 45 CE1 PHE A 3 -14.934 -7.520 1.420 1.00 0.00 C ATOM 46 CE2 PHE A 3 -15.520 -9.088 -0.333 1.00 0.00 C ATOM 47 CZ PHE A 3 -15.431 -7.773 0.136 1.00 0.00 C ATOM 0 HA PHE A 3 -12.320 -11.865 3.362 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -14.314 -11.993 2.120 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -14.802 -11.091 3.541 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -14.144 -8.387 3.226 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -15.186 -11.167 0.120 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -14.864 -6.505 1.781 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -15.901 -9.283 -1.324 1.00 0.00 H new ATOM 0 HZ PHE A 3 -15.746 -6.953 -0.493 1.00 0.00 H new ATOM 57 N CYS A 4 -10.767 -11.061 1.605 1.00 0.00 N ATOM 58 CA CYS A 4 -9.891 -10.654 0.469 1.00 0.00 C ATOM 59 C CYS A 4 -10.771 -10.410 -0.758 1.00 0.00 C ATOM 60 O CYS A 4 -11.751 -11.093 -0.971 1.00 0.00 O ATOM 61 CB CYS A 4 -8.889 -11.777 0.178 1.00 0.00 C ATOM 62 SG CYS A 4 -7.663 -11.218 -1.031 1.00 0.00 S ATOM 0 H CYS A 4 -10.442 -11.874 2.129 1.00 0.00 H new ATOM 0 HA CYS A 4 -9.344 -9.744 0.716 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.391 -12.079 1.100 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.413 -12.653 -0.203 1.00 0.00 H new ATOM 0 HG CYS A 4 -6.509 -11.081 -0.447 1.00 0.00 H new ATOM 67 N ASP A 5 -10.447 -9.433 -1.557 1.00 0.00 N ATOM 68 CA ASP A 5 -11.290 -9.150 -2.748 1.00 0.00 C ATOM 69 C ASP A 5 -10.811 -9.968 -3.949 1.00 0.00 C ATOM 70 O ASP A 5 -11.586 -10.292 -4.827 1.00 0.00 O ATOM 71 CB ASP A 5 -11.215 -7.660 -3.086 1.00 0.00 C ATOM 72 CG ASP A 5 -12.592 -7.022 -2.890 1.00 0.00 C ATOM 73 OD1 ASP A 5 -13.552 -7.560 -3.414 1.00 0.00 O ATOM 74 OD2 ASP A 5 -12.661 -6.006 -2.218 1.00 0.00 O ATOM 0 H ASP A 5 -9.639 -8.822 -1.437 1.00 0.00 H new ATOM 0 HA ASP A 5 -12.320 -9.426 -2.521 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -10.481 -7.168 -2.448 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -10.884 -7.526 -4.116 1.00 0.00 H new ATOM 79 N LYS A 6 -9.546 -10.294 -4.011 1.00 0.00 N ATOM 80 CA LYS A 6 -9.045 -11.072 -5.174 1.00 0.00 C ATOM 81 C LYS A 6 -9.053 -12.573 -4.867 1.00 0.00 C ATOM 82 O LYS A 6 -9.361 -13.380 -5.721 1.00 0.00 O ATOM 83 CB LYS A 6 -7.621 -10.617 -5.507 1.00 0.00 C ATOM 84 CG LYS A 6 -7.094 -11.413 -6.705 1.00 0.00 C ATOM 85 CD LYS A 6 -6.215 -12.582 -6.238 1.00 0.00 C ATOM 86 CE LYS A 6 -6.381 -13.749 -7.209 1.00 0.00 C ATOM 87 NZ LYS A 6 -5.186 -14.637 -7.131 1.00 0.00 N ATOM 0 H LYS A 6 -8.845 -10.055 -3.310 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.700 -10.895 -6.027 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.613 -9.551 -5.734 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.970 -10.764 -4.645 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.931 -11.793 -7.292 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.518 -10.757 -7.358 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.170 -12.274 -6.195 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.499 -12.887 -5.231 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.282 -14.312 -6.966 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.503 -13.375 -8.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.300 -15.431 -7.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.334 -14.096 -7.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.089 -15.004 -6.163 1.00 0.00 H new ATOM 101 N CYS A 7 -8.705 -12.957 -3.666 1.00 0.00 N ATOM 102 CA CYS A 7 -8.679 -14.412 -3.322 1.00 0.00 C ATOM 103 C CYS A 7 -9.941 -14.812 -2.552 1.00 0.00 C ATOM 104 O CYS A 7 -10.331 -15.963 -2.548 1.00 0.00 O ATOM 105 CB CYS A 7 -7.451 -14.716 -2.465 1.00 0.00 C ATOM 106 SG CYS A 7 -6.247 -13.377 -2.631 1.00 0.00 S ATOM 0 H CYS A 7 -8.438 -12.328 -2.909 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.637 -14.983 -4.250 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.743 -14.829 -1.421 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.004 -15.661 -2.775 1.00 0.00 H new ATOM 0 HG CYS A 7 -6.687 -12.319 -2.017 1.00 0.00 H new ATOM 111 N GLY A 8 -10.588 -13.884 -1.906 1.00 0.00 N ATOM 112 CA GLY A 8 -11.825 -14.235 -1.150 1.00 0.00 C ATOM 113 C GLY A 8 -11.463 -14.824 0.221 1.00 0.00 C ATOM 114 O GLY A 8 -12.320 -15.283 0.950 1.00 0.00 O ATOM 0 H GLY A 8 -10.317 -12.901 -1.868 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -12.444 -13.347 -1.020 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -12.415 -14.954 -1.718 1.00 0.00 H new ATOM 118 N LEU A 9 -10.208 -14.807 0.586 1.00 0.00 N ATOM 119 CA LEU A 9 -9.815 -15.357 1.918 1.00 0.00 C ATOM 120 C LEU A 9 -9.936 -14.238 2.957 1.00 0.00 C ATOM 121 O LEU A 9 -9.808 -13.082 2.628 1.00 0.00 O ATOM 122 CB LEU A 9 -8.369 -15.853 1.863 1.00 0.00 C ATOM 123 CG LEU A 9 -8.356 -17.369 1.660 1.00 0.00 C ATOM 124 CD1 LEU A 9 -9.085 -17.717 0.361 1.00 0.00 C ATOM 125 CD2 LEU A 9 -6.909 -17.859 1.579 1.00 0.00 C ATOM 0 H LEU A 9 -9.441 -14.438 0.023 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.464 -16.190 2.186 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.836 -15.362 1.049 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.850 -15.595 2.786 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.858 -17.852 2.498 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.076 -18.797 0.217 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.116 -17.367 0.417 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.584 -17.234 -0.478 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.898 -18.939 1.434 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.408 -17.376 0.741 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.389 -17.612 2.504 1.00 0.00 H new ATOM 137 N PRO A 10 -10.187 -14.560 4.199 1.00 0.00 N ATOM 138 CA PRO A 10 -10.335 -13.527 5.262 1.00 0.00 C ATOM 139 C PRO A 10 -9.110 -12.619 5.377 1.00 0.00 C ATOM 140 O PRO A 10 -7.981 -13.060 5.308 1.00 0.00 O ATOM 141 CB PRO A 10 -10.544 -14.316 6.552 1.00 0.00 C ATOM 142 CG PRO A 10 -10.168 -15.732 6.240 1.00 0.00 C ATOM 143 CD PRO A 10 -10.351 -15.917 4.733 1.00 0.00 C ATOM 0 HA PRO A 10 -11.165 -12.857 5.037 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.926 -13.917 7.357 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.580 -14.252 6.884 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.137 -15.931 6.531 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.796 -16.430 6.794 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.611 -16.603 4.320 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -11.333 -16.326 4.495 1.00 0.00 H new ATOM 151 N ILE A 11 -9.339 -11.346 5.538 1.00 0.00 N ATOM 152 CA ILE A 11 -8.212 -10.381 5.645 1.00 0.00 C ATOM 153 C ILE A 11 -7.748 -10.275 7.098 1.00 0.00 C ATOM 154 O ILE A 11 -8.475 -9.826 7.963 1.00 0.00 O ATOM 155 CB ILE A 11 -8.691 -9.011 5.158 1.00 0.00 C ATOM 156 CG1 ILE A 11 -9.167 -9.131 3.716 1.00 0.00 C ATOM 157 CG2 ILE A 11 -7.551 -7.997 5.220 1.00 0.00 C ATOM 158 CD1 ILE A 11 -9.961 -7.880 3.343 1.00 0.00 C ATOM 0 H ILE A 11 -10.268 -10.930 5.601 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.377 -10.725 5.035 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.505 -8.673 5.799 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.314 -9.248 3.047 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.788 -10.019 3.598 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.907 -7.028 4.871 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.201 -7.906 6.248 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.731 -8.333 4.586 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -10.304 -7.961 2.312 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.822 -7.784 4.005 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.325 -7.001 3.446 1.00 0.00 H new ATOM 170 N LYS A 12 -6.533 -10.664 7.367 1.00 0.00 N ATOM 171 CA LYS A 12 -6.011 -10.563 8.756 1.00 0.00 C ATOM 172 C LYS A 12 -5.536 -9.130 8.986 1.00 0.00 C ATOM 173 O LYS A 12 -5.555 -8.624 10.091 1.00 0.00 O ATOM 174 CB LYS A 12 -4.840 -11.532 8.942 1.00 0.00 C ATOM 175 CG LYS A 12 -4.085 -11.691 7.622 1.00 0.00 C ATOM 176 CD LYS A 12 -2.668 -12.197 7.900 1.00 0.00 C ATOM 177 CE LYS A 12 -2.735 -13.445 8.783 1.00 0.00 C ATOM 178 NZ LYS A 12 -1.422 -14.149 8.749 1.00 0.00 N ATOM 0 H LYS A 12 -5.880 -11.047 6.684 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.793 -10.820 9.470 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.167 -11.159 9.714 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.208 -12.501 9.280 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.611 -12.390 6.972 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.045 -10.737 7.097 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.163 -12.429 6.962 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.084 -11.420 8.393 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.984 -13.166 9.807 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.525 -14.109 8.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.467 -14.997 9.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.203 -14.428 7.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.678 -13.514 9.103 1.00 0.00 H new ATOM 192 N VAL A 13 -5.122 -8.467 7.938 1.00 0.00 N ATOM 193 CA VAL A 13 -4.657 -7.064 8.066 1.00 0.00 C ATOM 194 C VAL A 13 -5.034 -6.324 6.786 1.00 0.00 C ATOM 195 O VAL A 13 -5.047 -6.892 5.716 1.00 0.00 O ATOM 196 CB VAL A 13 -3.145 -7.037 8.235 1.00 0.00 C ATOM 197 CG1 VAL A 13 -2.731 -5.780 9.000 1.00 0.00 C ATOM 198 CG2 VAL A 13 -2.684 -8.278 9.004 1.00 0.00 C ATOM 0 H VAL A 13 -5.088 -8.846 6.992 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.118 -6.592 8.933 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.679 -7.030 7.250 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.647 -5.766 9.118 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.047 -4.896 8.446 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.203 -5.780 9.983 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.601 -8.252 9.121 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.155 -8.293 9.987 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.968 -9.174 8.452 1.00 0.00 H new ATOM 208 N TYR A 14 -5.344 -5.069 6.873 1.00 0.00 N ATOM 209 CA TYR A 14 -5.737 -4.337 5.643 1.00 0.00 C ATOM 210 C TYR A 14 -4.505 -3.961 4.834 1.00 0.00 C ATOM 211 O TYR A 14 -3.855 -2.967 5.092 1.00 0.00 O ATOM 212 CB TYR A 14 -6.484 -3.063 6.002 1.00 0.00 C ATOM 213 CG TYR A 14 -7.961 -3.347 6.176 1.00 0.00 C ATOM 214 CD1 TYR A 14 -8.393 -4.526 6.801 1.00 0.00 C ATOM 215 CD2 TYR A 14 -8.900 -2.420 5.715 1.00 0.00 C ATOM 216 CE1 TYR A 14 -9.762 -4.771 6.962 1.00 0.00 C ATOM 217 CE2 TYR A 14 -10.268 -2.665 5.878 1.00 0.00 C ATOM 218 CZ TYR A 14 -10.700 -3.840 6.502 1.00 0.00 C ATOM 219 OH TYR A 14 -12.049 -4.083 6.661 1.00 0.00 O ATOM 0 H TYR A 14 -5.344 -4.520 7.733 1.00 0.00 H new ATOM 0 HA TYR A 14 -6.381 -4.991 5.055 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.077 -2.643 6.922 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.340 -2.317 5.220 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.670 -5.244 7.158 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.569 -1.513 5.232 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -10.095 -5.680 7.442 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -10.991 -1.946 5.522 1.00 0.00 H new ATOM 0 HH TYR A 14 -12.562 -3.336 6.287 1.00 0.00 H new ATOM 229 N GLY A 15 -4.200 -4.731 3.837 1.00 0.00 N ATOM 230 CA GLY A 15 -3.038 -4.403 2.979 1.00 0.00 C ATOM 231 C GLY A 15 -3.428 -3.205 2.133 1.00 0.00 C ATOM 232 O GLY A 15 -3.875 -3.343 1.012 1.00 0.00 O ATOM 0 H GLY A 15 -4.707 -5.577 3.578 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.163 -4.176 3.587 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.775 -5.251 2.347 1.00 0.00 H new ATOM 236 N ARG A 16 -3.287 -2.039 2.685 1.00 0.00 N ATOM 237 CA ARG A 16 -3.678 -0.802 1.949 1.00 0.00 C ATOM 238 C ARG A 16 -2.844 -0.664 0.682 1.00 0.00 C ATOM 239 O ARG A 16 -1.695 -1.049 0.639 1.00 0.00 O ATOM 240 CB ARG A 16 -3.464 0.418 2.846 1.00 0.00 C ATOM 241 CG ARG A 16 -3.908 1.682 2.109 1.00 0.00 C ATOM 242 CD ARG A 16 -4.837 2.499 3.010 1.00 0.00 C ATOM 243 NE ARG A 16 -5.136 3.805 2.360 1.00 0.00 N ATOM 244 CZ ARG A 16 -4.231 4.744 2.335 1.00 0.00 C ATOM 245 NH1 ARG A 16 -3.062 4.539 2.880 1.00 0.00 N ATOM 246 NH2 ARG A 16 -4.493 5.889 1.766 1.00 0.00 N ATOM 0 H ARG A 16 -2.915 -1.883 3.622 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.731 -0.867 1.674 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.031 0.306 3.770 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.413 0.497 3.124 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.039 2.277 1.830 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.422 1.416 1.185 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.761 1.950 3.190 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.369 2.662 3.981 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.049 3.965 1.934 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.857 3.645 3.325 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.354 5.273 2.860 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.406 6.050 1.341 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.785 6.623 1.747 1.00 0.00 H new ATOM 260 N MET A 17 -3.433 -0.130 -0.355 1.00 0.00 N ATOM 261 CA MET A 17 -2.707 0.029 -1.645 1.00 0.00 C ATOM 262 C MET A 17 -2.824 1.466 -2.148 1.00 0.00 C ATOM 263 O MET A 17 -3.905 2.031 -2.176 1.00 0.00 O ATOM 264 CB MET A 17 -3.350 -0.883 -2.682 1.00 0.00 C ATOM 265 CG MET A 17 -3.615 -2.250 -2.063 1.00 0.00 C ATOM 266 SD MET A 17 -3.383 -3.529 -3.318 1.00 0.00 S ATOM 267 CE MET A 17 -1.582 -3.646 -3.191 1.00 0.00 C ATOM 0 H MET A 17 -4.396 0.206 -0.361 1.00 0.00 H new ATOM 0 HA MET A 17 -1.657 -0.222 -1.492 1.00 0.00 H new ATOM 0 HB2 MET A 17 -4.283 -0.446 -3.037 1.00 0.00 H new ATOM 0 HB3 MET A 17 -2.696 -0.985 -3.548 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.939 -2.420 -1.225 1.00 0.00 H new ATOM 0 HG3 MET A 17 -4.630 -2.292 -1.667 1.00 0.00 H new ATOM 0 HE1 MET A 17 -1.204 -4.300 -3.976 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.144 -2.654 -3.303 1.00 0.00 H new ATOM 0 HE3 MET A 17 -1.312 -4.054 -2.217 1.00 0.00 H new ATOM 277 N ILE A 18 -1.725 2.046 -2.569 1.00 0.00 N ATOM 278 CA ILE A 18 -1.753 3.440 -3.101 1.00 0.00 C ATOM 279 C ILE A 18 -1.197 3.431 -4.535 1.00 0.00 C ATOM 280 O ILE A 18 -0.432 2.557 -4.889 1.00 0.00 O ATOM 281 CB ILE A 18 -0.876 4.343 -2.224 1.00 0.00 C ATOM 282 CG1 ILE A 18 0.149 3.496 -1.477 1.00 0.00 C ATOM 283 CG2 ILE A 18 -1.746 5.090 -1.206 1.00 0.00 C ATOM 284 CD1 ILE A 18 1.081 4.409 -0.678 1.00 0.00 C ATOM 0 H ILE A 18 -0.804 1.607 -2.566 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.776 3.817 -3.096 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.364 5.063 -2.862 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.357 2.800 -0.808 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.726 2.898 -2.183 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -1.115 5.729 -0.588 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.477 5.703 -1.733 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -2.265 4.370 -0.573 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.814 3.804 -0.144 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.597 5.087 -1.358 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.497 4.988 0.038 1.00 0.00 H new ATOM 296 N PRO A 19 -1.572 4.384 -5.362 1.00 0.00 N ATOM 297 CA PRO A 19 -2.507 5.487 -5.001 1.00 0.00 C ATOM 298 C PRO A 19 -3.965 5.040 -5.100 1.00 0.00 C ATOM 299 O PRO A 19 -4.883 5.817 -4.923 1.00 0.00 O ATOM 300 CB PRO A 19 -2.209 6.558 -6.046 1.00 0.00 C ATOM 301 CG PRO A 19 -1.753 5.810 -7.256 1.00 0.00 C ATOM 302 CD PRO A 19 -1.132 4.498 -6.763 1.00 0.00 C ATOM 0 HA PRO A 19 -2.371 5.829 -3.975 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -3.096 7.154 -6.263 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.440 7.246 -5.696 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.590 5.613 -7.926 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.025 6.394 -7.819 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.474 3.650 -7.356 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.045 4.521 -6.837 1.00 0.00 H new ATOM 310 N CYS A 20 -4.177 3.786 -5.389 1.00 0.00 N ATOM 311 CA CYS A 20 -5.565 3.264 -5.511 1.00 0.00 C ATOM 312 C CYS A 20 -6.327 3.540 -4.219 1.00 0.00 C ATOM 313 O CYS A 20 -7.503 3.845 -4.231 1.00 0.00 O ATOM 314 CB CYS A 20 -5.510 1.754 -5.755 1.00 0.00 C ATOM 315 SG CYS A 20 -6.736 1.290 -7.004 1.00 0.00 S ATOM 0 H CYS A 20 -3.442 3.096 -5.547 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.071 3.755 -6.342 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.512 1.466 -6.087 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.704 1.219 -4.825 1.00 0.00 H new ATOM 0 HG CYS A 20 -6.314 0.251 -7.661 1.00 0.00 H new ATOM 320 N LYS A 21 -5.667 3.420 -3.102 1.00 0.00 N ATOM 321 CA LYS A 21 -6.345 3.655 -1.803 1.00 0.00 C ATOM 322 C LYS A 21 -7.245 2.459 -1.517 1.00 0.00 C ATOM 323 O LYS A 21 -8.247 2.565 -0.839 1.00 0.00 O ATOM 324 CB LYS A 21 -7.186 4.933 -1.877 1.00 0.00 C ATOM 325 CG LYS A 21 -7.134 5.658 -0.531 1.00 0.00 C ATOM 326 CD LYS A 21 -7.999 6.918 -0.596 1.00 0.00 C ATOM 327 CE LYS A 21 -7.112 8.156 -0.450 1.00 0.00 C ATOM 328 NZ LYS A 21 -6.455 8.141 0.887 1.00 0.00 N ATOM 0 H LYS A 21 -4.681 3.168 -3.035 1.00 0.00 H new ATOM 0 HA LYS A 21 -5.608 3.772 -1.009 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -6.810 5.583 -2.667 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.217 4.688 -2.130 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -7.490 5.000 0.262 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.105 5.923 -0.288 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -8.538 6.953 -1.543 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -8.748 6.899 0.196 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.358 8.171 -1.237 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.710 9.060 -0.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.635 9.043 1.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.841 7.359 1.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.430 8.010 0.769 1.00 0.00 H new ATOM 342 N HIS A 22 -6.885 1.319 -2.044 1.00 0.00 N ATOM 343 CA HIS A 22 -7.707 0.095 -1.824 1.00 0.00 C ATOM 344 C HIS A 22 -7.059 -0.755 -0.736 1.00 0.00 C ATOM 345 O HIS A 22 -6.008 -0.422 -0.233 1.00 0.00 O ATOM 346 CB HIS A 22 -7.780 -0.716 -3.121 1.00 0.00 C ATOM 347 CG HIS A 22 -8.828 -0.132 -4.029 1.00 0.00 C ATOM 348 ND1 HIS A 22 -8.598 0.082 -5.380 1.00 0.00 N ATOM 349 CD2 HIS A 22 -10.117 0.285 -3.797 1.00 0.00 C ATOM 350 CE1 HIS A 22 -9.721 0.607 -5.906 1.00 0.00 C ATOM 351 NE2 HIS A 22 -10.673 0.750 -4.983 1.00 0.00 N ATOM 0 H HIS A 22 -6.054 1.183 -2.619 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.713 0.383 -1.519 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.810 -0.711 -3.619 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -8.018 -1.756 -2.898 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -7.735 -0.121 -5.884 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.620 0.256 -2.842 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -9.836 0.878 -6.945 1.00 0.00 H new ATOM 359 N VAL A 23 -7.668 -1.854 -0.370 1.00 0.00 N ATOM 360 CA VAL A 23 -7.059 -2.715 0.683 1.00 0.00 C ATOM 361 C VAL A 23 -7.337 -4.187 0.394 1.00 0.00 C ATOM 362 O VAL A 23 -8.317 -4.541 -0.232 1.00 0.00 O ATOM 363 CB VAL A 23 -7.618 -2.349 2.064 1.00 0.00 C ATOM 364 CG1 VAL A 23 -7.982 -0.867 2.097 1.00 0.00 C ATOM 365 CG2 VAL A 23 -8.866 -3.188 2.366 1.00 0.00 C ATOM 0 H VAL A 23 -8.553 -2.189 -0.752 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.982 -2.548 0.678 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.858 -2.554 2.818 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.379 -0.612 3.080 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.092 -0.269 1.898 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.735 -0.660 1.337 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.255 -2.921 3.348 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.626 -2.994 1.609 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.605 -4.246 2.355 1.00 0.00 H new ATOM 375 N PHE A 24 -6.478 -5.046 0.862 1.00 0.00 N ATOM 376 CA PHE A 24 -6.673 -6.506 0.643 1.00 0.00 C ATOM 377 C PHE A 24 -5.986 -7.256 1.766 1.00 0.00 C ATOM 378 O PHE A 24 -5.580 -6.680 2.750 1.00 0.00 O ATOM 379 CB PHE A 24 -6.037 -6.928 -0.681 1.00 0.00 C ATOM 380 CG PHE A 24 -6.597 -6.081 -1.787 1.00 0.00 C ATOM 381 CD1 PHE A 24 -5.997 -4.860 -2.094 1.00 0.00 C ATOM 382 CD2 PHE A 24 -7.720 -6.511 -2.498 1.00 0.00 C ATOM 383 CE1 PHE A 24 -6.516 -4.062 -3.117 1.00 0.00 C ATOM 384 CE2 PHE A 24 -8.244 -5.715 -3.521 1.00 0.00 C ATOM 385 CZ PHE A 24 -7.642 -4.489 -3.832 1.00 0.00 C ATOM 0 H PHE A 24 -5.642 -4.798 1.391 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.740 -6.729 0.620 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.954 -6.814 -0.631 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -6.238 -7.982 -0.876 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.130 -4.531 -1.540 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -8.183 -7.457 -2.258 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -6.050 -3.118 -3.356 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -9.113 -6.045 -4.071 1.00 0.00 H new ATOM 0 HZ PHE A 24 -8.046 -3.874 -4.622 1.00 0.00 H new ATOM 395 N CYS A 25 -5.817 -8.530 1.622 1.00 0.00 N ATOM 396 CA CYS A 25 -5.111 -9.280 2.685 1.00 0.00 C ATOM 397 C CYS A 25 -3.637 -8.906 2.594 1.00 0.00 C ATOM 398 O CYS A 25 -2.964 -9.237 1.638 1.00 0.00 O ATOM 399 CB CYS A 25 -5.279 -10.772 2.449 1.00 0.00 C ATOM 400 SG CYS A 25 -5.163 -11.079 0.678 1.00 0.00 S ATOM 0 H CYS A 25 -6.132 -9.082 0.824 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.512 -9.038 3.669 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.510 -11.330 2.983 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.242 -11.111 2.831 1.00 0.00 H new ATOM 0 HG CYS A 25 -4.151 -11.859 0.438 1.00 0.00 H new ATOM 405 N TYR A 26 -3.129 -8.214 3.568 1.00 0.00 N ATOM 406 CA TYR A 26 -1.696 -7.819 3.508 1.00 0.00 C ATOM 407 C TYR A 26 -0.844 -9.052 3.227 1.00 0.00 C ATOM 408 O TYR A 26 0.325 -8.948 2.927 1.00 0.00 O ATOM 409 CB TYR A 26 -1.288 -7.166 4.834 1.00 0.00 C ATOM 410 CG TYR A 26 0.117 -6.592 4.745 1.00 0.00 C ATOM 411 CD1 TYR A 26 0.452 -5.635 3.768 1.00 0.00 C ATOM 412 CD2 TYR A 26 1.092 -7.016 5.658 1.00 0.00 C ATOM 413 CE1 TYR A 26 1.751 -5.117 3.710 1.00 0.00 C ATOM 414 CE2 TYR A 26 2.389 -6.496 5.597 1.00 0.00 C ATOM 415 CZ TYR A 26 2.719 -5.548 4.624 1.00 0.00 C ATOM 416 OH TYR A 26 3.999 -5.036 4.565 1.00 0.00 O ATOM 0 H TYR A 26 -3.636 -7.906 4.397 1.00 0.00 H new ATOM 0 HA TYR A 26 -1.542 -7.097 2.706 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -1.993 -6.374 5.087 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.334 -7.902 5.636 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -0.294 -5.300 3.063 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.841 -7.747 6.412 1.00 0.00 H new ATOM 0 HE1 TYR A 26 2.006 -4.384 2.959 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.137 -6.827 6.303 1.00 0.00 H new ATOM 0 HH TYR A 26 4.546 -5.440 5.271 1.00 0.00 H new ATOM 426 N ASP A 27 -1.418 -10.222 3.306 1.00 0.00 N ATOM 427 CA ASP A 27 -0.626 -11.451 3.025 1.00 0.00 C ATOM 428 C ASP A 27 -0.454 -11.610 1.515 1.00 0.00 C ATOM 429 O ASP A 27 0.634 -11.823 1.022 1.00 0.00 O ATOM 430 CB ASP A 27 -1.346 -12.674 3.597 1.00 0.00 C ATOM 431 CG ASP A 27 -0.317 -13.734 3.993 1.00 0.00 C ATOM 432 OD1 ASP A 27 0.360 -14.233 3.109 1.00 0.00 O ATOM 433 OD2 ASP A 27 -0.224 -14.028 5.173 1.00 0.00 O ATOM 0 H ASP A 27 -2.396 -10.379 3.552 1.00 0.00 H new ATOM 0 HA ASP A 27 0.354 -11.365 3.494 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.940 -12.387 4.465 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.037 -13.081 2.858 1.00 0.00 H new ATOM 438 N CYS A 28 -1.511 -11.502 0.770 1.00 0.00 N ATOM 439 CA CYS A 28 -1.367 -11.637 -0.702 1.00 0.00 C ATOM 440 C CYS A 28 -0.818 -10.326 -1.249 1.00 0.00 C ATOM 441 O CYS A 28 -0.182 -10.288 -2.286 1.00 0.00 O ATOM 442 CB CYS A 28 -2.720 -11.944 -1.349 1.00 0.00 C ATOM 443 SG CYS A 28 -3.516 -13.324 -0.486 1.00 0.00 S ATOM 0 H CYS A 28 -2.457 -11.328 1.109 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.688 -12.459 -0.931 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.360 -11.062 -1.311 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.582 -12.193 -2.401 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.728 -12.989 -0.157 1.00 0.00 H new ATOM 448 N ALA A 29 -1.047 -9.248 -0.553 1.00 0.00 N ATOM 449 CA ALA A 29 -0.530 -7.948 -1.019 1.00 0.00 C ATOM 450 C ALA A 29 0.997 -7.967 -0.951 1.00 0.00 C ATOM 451 O ALA A 29 1.672 -7.401 -1.791 1.00 0.00 O ATOM 452 CB ALA A 29 -1.095 -6.842 -0.122 1.00 0.00 C ATOM 0 H ALA A 29 -1.573 -9.219 0.321 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.834 -7.761 -2.049 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.720 -5.875 -0.457 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.184 -6.848 -0.179 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.784 -7.015 0.908 1.00 0.00 H new ATOM 458 N ILE A 30 1.556 -8.619 0.037 1.00 0.00 N ATOM 459 CA ILE A 30 3.035 -8.661 0.129 1.00 0.00 C ATOM 460 C ILE A 30 3.557 -9.729 -0.821 1.00 0.00 C ATOM 461 O ILE A 30 4.611 -9.591 -1.408 1.00 0.00 O ATOM 462 CB ILE A 30 3.472 -8.945 1.574 1.00 0.00 C ATOM 463 CG1 ILE A 30 3.060 -10.355 2.030 1.00 0.00 C ATOM 464 CG2 ILE A 30 2.820 -7.921 2.497 1.00 0.00 C ATOM 465 CD1 ILE A 30 3.754 -10.681 3.356 1.00 0.00 C ATOM 0 H ILE A 30 1.054 -9.116 0.773 1.00 0.00 H new ATOM 0 HA ILE A 30 3.451 -7.695 -0.157 1.00 0.00 H new ATOM 0 HB ILE A 30 4.559 -8.878 1.617 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.978 -10.409 2.150 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.334 -11.089 1.273 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.124 -8.113 3.526 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.134 -6.918 2.207 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.736 -7.998 2.418 1.00 0.00 H new ATOM 0 HD11 ILE A 30 3.464 -11.680 3.682 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.835 -10.643 3.220 1.00 0.00 H new ATOM 0 HD13 ILE A 30 3.457 -9.952 4.111 1.00 0.00 H new ATOM 477 N LEU A 31 2.820 -10.789 -1.000 1.00 0.00 N ATOM 478 CA LEU A 31 3.291 -11.839 -1.943 1.00 0.00 C ATOM 479 C LEU A 31 3.292 -11.239 -3.346 1.00 0.00 C ATOM 480 O LEU A 31 4.007 -11.679 -4.223 1.00 0.00 O ATOM 481 CB LEU A 31 2.360 -13.052 -1.903 1.00 0.00 C ATOM 482 CG LEU A 31 2.544 -13.808 -0.582 1.00 0.00 C ATOM 483 CD1 LEU A 31 1.490 -14.910 -0.477 1.00 0.00 C ATOM 484 CD2 LEU A 31 3.943 -14.438 -0.520 1.00 0.00 C ATOM 0 H LEU A 31 1.927 -10.972 -0.543 1.00 0.00 H new ATOM 0 HA LEU A 31 4.291 -12.170 -1.662 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.324 -12.730 -2.006 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.573 -13.713 -2.743 1.00 0.00 H new ATOM 0 HG LEU A 31 2.432 -13.107 0.245 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.619 -15.449 0.462 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.495 -14.466 -0.507 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.603 -15.602 -1.311 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.060 -14.972 0.423 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.065 -15.135 -1.349 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.698 -13.655 -0.590 1.00 0.00 H new ATOM 496 N HIS A 32 2.496 -10.223 -3.557 1.00 0.00 N ATOM 497 CA HIS A 32 2.451 -9.579 -4.895 1.00 0.00 C ATOM 498 C HIS A 32 3.676 -8.681 -5.063 1.00 0.00 C ATOM 499 O HIS A 32 4.412 -8.788 -6.024 1.00 0.00 O ATOM 500 CB HIS A 32 1.177 -8.742 -5.020 1.00 0.00 C ATOM 501 CG HIS A 32 0.103 -9.560 -5.681 1.00 0.00 C ATOM 502 ND1 HIS A 32 -0.852 -8.994 -6.515 1.00 0.00 N ATOM 503 CD2 HIS A 32 -0.183 -10.904 -5.642 1.00 0.00 C ATOM 504 CE1 HIS A 32 -1.659 -9.984 -6.940 1.00 0.00 C ATOM 505 NE2 HIS A 32 -1.293 -11.164 -6.437 1.00 0.00 N ATOM 0 H HIS A 32 1.876 -9.814 -2.858 1.00 0.00 H new ATOM 0 HA HIS A 32 2.452 -10.346 -5.670 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.845 -8.415 -4.034 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.375 -7.843 -5.604 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.369 -11.643 -5.081 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.498 -9.841 -7.605 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.735 -12.068 -6.601 1.00 0.00 H new ATOM 514 N GLU A 33 3.900 -7.792 -4.135 1.00 0.00 N ATOM 515 CA GLU A 33 5.082 -6.885 -4.246 1.00 0.00 C ATOM 516 C GLU A 33 6.369 -7.690 -4.066 1.00 0.00 C ATOM 517 O GLU A 33 7.421 -7.307 -4.537 1.00 0.00 O ATOM 518 CB GLU A 33 5.007 -5.802 -3.170 1.00 0.00 C ATOM 519 CG GLU A 33 5.584 -6.335 -1.857 1.00 0.00 C ATOM 520 CD GLU A 33 5.069 -5.490 -0.692 1.00 0.00 C ATOM 521 OE1 GLU A 33 4.753 -4.333 -0.920 1.00 0.00 O ATOM 522 OE2 GLU A 33 4.999 -6.012 0.409 1.00 0.00 O ATOM 0 H GLU A 33 3.320 -7.653 -3.308 1.00 0.00 H new ATOM 0 HA GLU A 33 5.080 -6.418 -5.231 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.561 -4.920 -3.490 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.972 -5.493 -3.024 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.297 -7.377 -1.718 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.673 -6.305 -1.888 1.00 0.00 H new ATOM 529 N LYS A 34 6.296 -8.803 -3.393 1.00 0.00 N ATOM 530 CA LYS A 34 7.517 -9.626 -3.191 1.00 0.00 C ATOM 531 C LYS A 34 7.792 -10.408 -4.470 1.00 0.00 C ATOM 532 O LYS A 34 8.927 -10.625 -4.849 1.00 0.00 O ATOM 533 CB LYS A 34 7.299 -10.598 -2.031 1.00 0.00 C ATOM 534 CG LYS A 34 7.392 -9.840 -0.705 1.00 0.00 C ATOM 535 CD LYS A 34 6.884 -10.730 0.430 1.00 0.00 C ATOM 536 CE LYS A 34 7.641 -10.400 1.717 1.00 0.00 C ATOM 537 NZ LYS A 34 8.998 -11.014 1.668 1.00 0.00 N ATOM 0 H LYS A 34 5.444 -9.177 -2.975 1.00 0.00 H new ATOM 0 HA LYS A 34 8.365 -8.982 -2.957 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.323 -11.076 -2.121 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.046 -11.391 -2.062 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.424 -9.544 -0.515 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.802 -8.925 -0.755 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.815 -10.577 0.575 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.023 -11.780 0.173 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.723 -9.320 1.836 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.092 -10.775 2.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.394 -11.059 2.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.930 -11.975 1.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 9.618 -10.437 1.065 1.00 0.00 H new ATOM 614 N MET A 39 1.035 -5.048 -8.498 1.00 0.00 N ATOM 615 CA MET A 39 -0.294 -4.831 -9.134 1.00 0.00 C ATOM 616 C MET A 39 -1.386 -4.938 -8.066 1.00 0.00 C ATOM 617 O MET A 39 -1.289 -5.727 -7.151 1.00 0.00 O ATOM 618 CB MET A 39 -0.527 -5.889 -10.216 1.00 0.00 C ATOM 619 CG MET A 39 -1.078 -7.167 -9.581 1.00 0.00 C ATOM 620 SD MET A 39 -0.850 -8.553 -10.722 1.00 0.00 S ATOM 621 CE MET A 39 -2.583 -8.724 -11.218 1.00 0.00 C ATOM 0 HA MET A 39 -0.324 -3.841 -9.590 1.00 0.00 H new ATOM 0 HB2 MET A 39 -1.227 -5.512 -10.962 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.407 -6.103 -10.735 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.566 -7.368 -8.640 1.00 0.00 H new ATOM 0 HG3 MET A 39 -2.136 -7.044 -9.348 1.00 0.00 H new ATOM 0 HE1 MET A 39 -2.677 -9.539 -11.935 1.00 0.00 H new ATOM 0 HE2 MET A 39 -3.193 -8.940 -10.341 1.00 0.00 H new ATOM 0 HE3 MET A 39 -2.923 -7.796 -11.677 1.00 0.00 H new ATOM 631 N CYS A 40 -2.423 -4.149 -8.177 1.00 0.00 N ATOM 632 CA CYS A 40 -3.525 -4.202 -7.170 1.00 0.00 C ATOM 633 C CYS A 40 -4.411 -5.438 -7.443 1.00 0.00 C ATOM 634 O CYS A 40 -5.060 -5.504 -8.466 1.00 0.00 O ATOM 635 CB CYS A 40 -4.378 -2.936 -7.308 1.00 0.00 C ATOM 636 SG CYS A 40 -5.632 -2.894 -6.003 1.00 0.00 S ATOM 0 H CYS A 40 -2.555 -3.468 -8.925 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.106 -4.268 -6.166 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.745 -2.051 -7.244 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.858 -2.915 -8.286 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.187 -3.518 -4.953 1.00 0.00 H new ATOM 641 N PRO A 41 -4.458 -6.417 -6.556 1.00 0.00 N ATOM 642 CA PRO A 41 -5.300 -7.632 -6.772 1.00 0.00 C ATOM 643 C PRO A 41 -6.739 -7.277 -7.155 1.00 0.00 C ATOM 644 O PRO A 41 -7.486 -8.111 -7.628 1.00 0.00 O ATOM 645 CB PRO A 41 -5.283 -8.341 -5.418 1.00 0.00 C ATOM 646 CG PRO A 41 -4.031 -7.895 -4.752 1.00 0.00 C ATOM 647 CD PRO A 41 -3.736 -6.490 -5.269 1.00 0.00 C ATOM 0 HA PRO A 41 -4.917 -8.242 -7.590 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -6.159 -8.076 -4.825 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -5.297 -9.424 -5.542 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.149 -7.892 -3.668 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.208 -8.572 -4.981 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.086 -5.728 -4.573 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.666 -6.332 -5.403 1.00 0.00 H new ATOM 655 N GLY A 42 -7.132 -6.050 -6.944 1.00 0.00 N ATOM 656 CA GLY A 42 -8.525 -5.638 -7.281 1.00 0.00 C ATOM 657 C GLY A 42 -8.545 -4.906 -8.624 1.00 0.00 C ATOM 658 O GLY A 42 -9.175 -5.342 -9.567 1.00 0.00 O ATOM 0 H GLY A 42 -6.546 -5.313 -6.551 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.171 -6.515 -7.326 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.921 -4.990 -6.499 1.00 0.00 H new ATOM 662 N CYS A 43 -7.873 -3.790 -8.715 1.00 0.00 N ATOM 663 CA CYS A 43 -7.870 -3.028 -9.992 1.00 0.00 C ATOM 664 C CYS A 43 -6.678 -3.448 -10.855 1.00 0.00 C ATOM 665 O CYS A 43 -6.668 -3.246 -12.054 1.00 0.00 O ATOM 666 CB CYS A 43 -7.777 -1.531 -9.691 1.00 0.00 C ATOM 667 SG CYS A 43 -8.555 -1.190 -8.092 1.00 0.00 S ATOM 0 H CYS A 43 -7.327 -3.375 -7.960 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.792 -3.239 -10.533 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.734 -1.216 -9.675 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -8.270 -0.959 -10.477 1.00 0.00 H new ATOM 0 HG CYS A 43 -8.071 -0.088 -7.600 1.00 0.00 H new ATOM 672 N SER A 44 -5.673 -4.026 -10.260 1.00 0.00 N ATOM 673 CA SER A 44 -4.485 -4.450 -11.051 1.00 0.00 C ATOM 674 C SER A 44 -3.693 -3.212 -11.476 1.00 0.00 C ATOM 675 O SER A 44 -3.128 -3.164 -12.550 1.00 0.00 O ATOM 676 CB SER A 44 -4.945 -5.212 -12.296 1.00 0.00 C ATOM 677 OG SER A 44 -5.024 -4.313 -13.394 1.00 0.00 O ATOM 0 H SER A 44 -5.623 -4.223 -9.261 1.00 0.00 H new ATOM 0 HA SER A 44 -3.854 -5.098 -10.442 1.00 0.00 H new ATOM 0 HB2 SER A 44 -4.247 -6.019 -12.521 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.917 -5.672 -12.117 1.00 0.00 H new ATOM 0 HG SER A 44 -5.863 -3.809 -13.344 1.00 0.00 H new ATOM 683 N ASP A 45 -3.649 -2.212 -10.634 1.00 0.00 N ATOM 684 CA ASP A 45 -2.897 -0.973 -10.974 1.00 0.00 C ATOM 685 C ASP A 45 -1.531 -1.012 -10.287 1.00 0.00 C ATOM 686 O ASP A 45 -1.330 -1.745 -9.339 1.00 0.00 O ATOM 687 CB ASP A 45 -3.682 0.247 -10.487 1.00 0.00 C ATOM 688 CG ASP A 45 -2.844 1.022 -9.467 1.00 0.00 C ATOM 689 OD1 ASP A 45 -2.590 0.478 -8.404 1.00 0.00 O ATOM 690 OD2 ASP A 45 -2.473 2.144 -9.765 1.00 0.00 O ATOM 0 H ASP A 45 -4.105 -2.203 -9.722 1.00 0.00 H new ATOM 0 HA ASP A 45 -2.761 -0.907 -12.054 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -3.934 0.890 -11.330 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -4.622 -0.069 -10.035 1.00 0.00 H new ATOM 695 N PRO A 46 -0.597 -0.228 -10.756 1.00 0.00 N ATOM 696 CA PRO A 46 0.773 -0.178 -10.171 1.00 0.00 C ATOM 697 C PRO A 46 0.759 0.314 -8.720 1.00 0.00 C ATOM 698 O PRO A 46 1.007 1.471 -8.441 1.00 0.00 O ATOM 699 CB PRO A 46 1.532 0.805 -11.073 1.00 0.00 C ATOM 700 CG PRO A 46 0.484 1.596 -11.782 1.00 0.00 C ATOM 701 CD PRO A 46 -0.743 0.695 -11.890 1.00 0.00 C ATOM 0 HA PRO A 46 1.234 -1.165 -10.136 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.181 1.454 -10.485 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.168 0.275 -11.782 1.00 0.00 H new ATOM 0 HG2 PRO A 46 0.248 2.507 -11.233 1.00 0.00 H new ATOM 0 HG3 PRO A 46 0.830 1.900 -12.770 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -1.668 1.268 -11.824 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -0.766 0.162 -12.840 1.00 0.00 H new ATOM 709 N VAL A 47 0.467 -0.558 -7.790 1.00 0.00 N ATOM 710 CA VAL A 47 0.439 -0.132 -6.361 1.00 0.00 C ATOM 711 C VAL A 47 1.769 0.559 -6.041 1.00 0.00 C ATOM 712 O VAL A 47 2.816 -0.056 -6.027 1.00 0.00 O ATOM 713 CB VAL A 47 0.217 -1.346 -5.455 1.00 0.00 C ATOM 714 CG1 VAL A 47 -0.962 -2.169 -5.991 1.00 0.00 C ATOM 715 CG2 VAL A 47 1.474 -2.215 -5.414 1.00 0.00 C ATOM 0 H VAL A 47 0.248 -1.540 -7.957 1.00 0.00 H new ATOM 0 HA VAL A 47 -0.382 0.563 -6.186 1.00 0.00 H new ATOM 0 HB VAL A 47 -0.003 -1.001 -4.445 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -1.123 -3.035 -5.349 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -1.861 -1.553 -6.002 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -0.740 -2.505 -7.004 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.301 -3.074 -4.766 1.00 0.00 H new ATOM 0 HG22 VAL A 47 1.710 -2.561 -6.420 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.308 -1.630 -5.026 1.00 0.00 H new ATOM 725 N GLN A 48 1.743 1.842 -5.806 1.00 0.00 N ATOM 726 CA GLN A 48 3.008 2.564 -5.511 1.00 0.00 C ATOM 727 C GLN A 48 3.639 1.956 -4.274 1.00 0.00 C ATOM 728 O GLN A 48 4.793 1.578 -4.274 1.00 0.00 O ATOM 729 CB GLN A 48 2.720 4.047 -5.265 1.00 0.00 C ATOM 730 CG GLN A 48 4.039 4.819 -5.167 1.00 0.00 C ATOM 731 CD GLN A 48 4.263 5.610 -6.457 1.00 0.00 C ATOM 732 OE1 GLN A 48 4.760 5.079 -7.430 1.00 0.00 O ATOM 733 NE2 GLN A 48 3.916 6.867 -6.507 1.00 0.00 N ATOM 0 H GLN A 48 0.902 2.419 -5.806 1.00 0.00 H new ATOM 0 HA GLN A 48 3.687 2.475 -6.359 1.00 0.00 H new ATOM 0 HB2 GLN A 48 2.112 4.449 -6.075 1.00 0.00 H new ATOM 0 HB3 GLN A 48 2.147 4.169 -4.346 1.00 0.00 H new ATOM 0 HG2 GLN A 48 4.014 5.495 -4.313 1.00 0.00 H new ATOM 0 HG3 GLN A 48 4.866 4.128 -5.003 1.00 0.00 H new ATOM 0 HE21 GLN A 48 3.499 7.314 -5.691 1.00 0.00 H new ATOM 0 HE22 GLN A 48 4.062 7.403 -7.363 1.00 0.00 H new ATOM 742 N ARG A 49 2.892 1.848 -3.218 1.00 0.00 N ATOM 743 CA ARG A 49 3.470 1.249 -1.988 1.00 0.00 C ATOM 744 C ARG A 49 2.360 0.649 -1.136 1.00 0.00 C ATOM 745 O ARG A 49 1.417 1.310 -0.766 1.00 0.00 O ATOM 746 CB ARG A 49 4.232 2.298 -1.162 1.00 0.00 C ATOM 747 CG ARG A 49 4.246 3.657 -1.872 1.00 0.00 C ATOM 748 CD ARG A 49 4.772 4.718 -0.907 1.00 0.00 C ATOM 749 NE ARG A 49 4.669 6.062 -1.541 1.00 0.00 N ATOM 750 CZ ARG A 49 5.191 7.103 -0.954 1.00 0.00 C ATOM 751 NH1 ARG A 49 5.809 6.967 0.187 1.00 0.00 N ATOM 752 NH2 ARG A 49 5.097 8.281 -1.508 1.00 0.00 N ATOM 0 H ARG A 49 1.918 2.144 -3.151 1.00 0.00 H new ATOM 0 HA ARG A 49 4.171 0.471 -2.290 1.00 0.00 H new ATOM 0 HB2 ARG A 49 3.767 2.401 -0.182 1.00 0.00 H new ATOM 0 HB3 ARG A 49 5.255 1.961 -0.995 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.876 3.611 -2.760 1.00 0.00 H new ATOM 0 HG3 ARG A 49 3.242 3.917 -2.206 1.00 0.00 H new ATOM 0 HD2 ARG A 49 4.200 4.697 0.020 1.00 0.00 H new ATOM 0 HD3 ARG A 49 5.809 4.506 -0.646 1.00 0.00 H new ATOM 0 HE ARG A 49 4.190 6.168 -2.435 1.00 0.00 H new ATOM 0 HH11 ARG A 49 5.884 6.046 0.620 1.00 0.00 H new ATOM 0 HH12 ARG A 49 6.217 7.781 0.646 1.00 0.00 H new ATOM 0 HH21 ARG A 49 4.615 8.388 -2.401 1.00 0.00 H new ATOM 0 HH22 ARG A 49 5.505 9.095 -1.048 1.00 0.00 H new ATOM 766 N ILE A 50 2.464 -0.598 -0.810 1.00 0.00 N ATOM 767 CA ILE A 50 1.408 -1.218 0.016 1.00 0.00 C ATOM 768 C ILE A 50 1.690 -0.954 1.477 1.00 0.00 C ATOM 769 O ILE A 50 2.824 -0.922 1.910 1.00 0.00 O ATOM 770 CB ILE A 50 1.362 -2.726 -0.188 1.00 0.00 C ATOM 771 CG1 ILE A 50 1.710 -3.066 -1.642 1.00 0.00 C ATOM 772 CG2 ILE A 50 -0.041 -3.218 0.154 1.00 0.00 C ATOM 773 CD1 ILE A 50 1.669 -4.585 -1.857 1.00 0.00 C ATOM 0 H ILE A 50 3.232 -1.214 -1.078 1.00 0.00 H new ATOM 0 HA ILE A 50 0.454 -0.784 -0.284 1.00 0.00 H new ATOM 0 HB ILE A 50 2.089 -3.216 0.460 1.00 0.00 H new ATOM 0 HG12 ILE A 50 1.006 -2.577 -2.316 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.701 -2.684 -1.885 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -0.092 -4.298 0.013 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -0.268 -2.976 1.192 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.766 -2.732 -0.499 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.918 -4.813 -2.893 1.00 0.00 H new ATOM 0 HD12 ILE A 50 2.391 -5.066 -1.196 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.669 -4.957 -1.634 1.00 0.00 H new ATOM 785 N GLU A 51 0.659 -0.772 2.233 1.00 0.00 N ATOM 786 CA GLU A 51 0.837 -0.514 3.686 1.00 0.00 C ATOM 787 C GLU A 51 -0.195 -1.306 4.477 1.00 0.00 C ATOM 788 O GLU A 51 -1.280 -1.581 4.010 1.00 0.00 O ATOM 789 CB GLU A 51 0.688 0.978 3.953 1.00 0.00 C ATOM 790 CG GLU A 51 1.575 1.726 2.965 1.00 0.00 C ATOM 791 CD GLU A 51 1.555 3.222 3.282 1.00 0.00 C ATOM 792 OE1 GLU A 51 1.813 3.570 4.422 1.00 0.00 O ATOM 793 OE2 GLU A 51 1.282 3.996 2.378 1.00 0.00 O ATOM 0 H GLU A 51 -0.309 -0.790 1.911 1.00 0.00 H new ATOM 0 HA GLU A 51 1.831 -0.831 4.000 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -0.352 1.283 3.838 1.00 0.00 H new ATOM 0 HB3 GLU A 51 0.977 1.212 4.977 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.596 1.347 3.019 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.225 1.556 1.947 1.00 0.00 H new ATOM 800 N GLN A 52 0.152 -1.688 5.671 1.00 0.00 N ATOM 801 CA GLN A 52 -0.788 -2.484 6.507 1.00 0.00 C ATOM 802 C GLN A 52 -1.572 -1.559 7.438 1.00 0.00 C ATOM 803 O GLN A 52 -1.045 -0.598 7.963 1.00 0.00 O ATOM 804 CB GLN A 52 0.004 -3.496 7.338 1.00 0.00 C ATOM 805 CG GLN A 52 0.575 -2.809 8.580 1.00 0.00 C ATOM 806 CD GLN A 52 1.728 -3.643 9.138 1.00 0.00 C ATOM 807 OE1 GLN A 52 2.881 -3.305 8.959 1.00 0.00 O ATOM 808 NE2 GLN A 52 1.465 -4.728 9.815 1.00 0.00 N ATOM 0 H GLN A 52 1.051 -1.483 6.107 1.00 0.00 H new ATOM 0 HA GLN A 52 -1.488 -3.010 5.858 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -0.641 -4.324 7.633 1.00 0.00 H new ATOM 0 HB3 GLN A 52 0.812 -3.919 6.741 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.925 -1.808 8.327 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -0.203 -2.693 9.335 1.00 0.00 H new ATOM 0 HE21 GLN A 52 0.497 -5.013 9.966 1.00 0.00 H new ATOM 0 HE22 GLN A 52 2.227 -5.291 10.193 1.00 0.00 H new ATOM 817 N CYS A 53 -2.831 -1.842 7.643 1.00 0.00 N ATOM 818 CA CYS A 53 -3.657 -0.983 8.536 1.00 0.00 C ATOM 819 C CYS A 53 -4.649 -1.849 9.314 1.00 0.00 C ATOM 820 O CYS A 53 -4.942 -2.966 8.938 1.00 0.00 O ATOM 821 CB CYS A 53 -4.429 0.028 7.690 1.00 0.00 C ATOM 822 SG CYS A 53 -3.777 1.691 7.986 1.00 0.00 S ATOM 0 H CYS A 53 -3.323 -2.634 7.229 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.006 -0.460 9.237 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.342 -0.225 6.633 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.489 -0.008 7.940 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.434 2.549 7.264 1.00 0.00 H new ATOM 827 N THR A 54 -5.169 -1.342 10.399 1.00 0.00 N ATOM 828 CA THR A 54 -6.143 -2.135 11.197 1.00 0.00 C ATOM 829 C THR A 54 -7.500 -2.130 10.489 1.00 0.00 C ATOM 830 O THR A 54 -7.783 -1.274 9.673 1.00 0.00 O ATOM 831 CB THR A 54 -6.292 -1.517 12.590 1.00 0.00 C ATOM 832 OG1 THR A 54 -5.537 -0.316 12.656 1.00 0.00 O ATOM 833 CG2 THR A 54 -5.783 -2.502 13.644 1.00 0.00 C ATOM 0 H THR A 54 -4.961 -0.413 10.766 1.00 0.00 H new ATOM 0 HA THR A 54 -5.784 -3.160 11.294 1.00 0.00 H new ATOM 0 HB THR A 54 -7.342 -1.297 12.780 1.00 0.00 H new ATOM 0 HG1 THR A 54 -5.633 0.082 13.546 1.00 0.00 H new ATOM 0 HG21 THR A 54 -5.889 -2.061 14.635 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.364 -3.423 13.592 1.00 0.00 H new ATOM 0 HG23 THR A 54 -4.733 -2.725 13.457 1.00 0.00 H new ATOM 841 N ARG A 55 -8.338 -3.084 10.783 1.00 0.00 N ATOM 842 CA ARG A 55 -9.669 -3.139 10.118 1.00 0.00 C ATOM 843 C ARG A 55 -10.420 -1.827 10.340 1.00 0.00 C ATOM 844 O ARG A 55 -10.586 -1.037 9.432 1.00 0.00 O ATOM 845 CB ARG A 55 -10.483 -4.298 10.696 1.00 0.00 C ATOM 846 CG ARG A 55 -11.914 -4.235 10.160 1.00 0.00 C ATOM 847 CD ARG A 55 -12.514 -5.643 10.138 1.00 0.00 C ATOM 848 NE ARG A 55 -12.271 -6.306 11.450 1.00 0.00 N ATOM 849 CZ ARG A 55 -12.915 -5.906 12.513 1.00 0.00 C ATOM 850 NH1 ARG A 55 -13.771 -4.926 12.426 1.00 0.00 N ATOM 851 NH2 ARG A 55 -12.703 -6.488 13.662 1.00 0.00 N ATOM 0 H ARG A 55 -8.158 -3.829 11.456 1.00 0.00 H new ATOM 0 HA ARG A 55 -9.526 -3.291 9.048 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -10.024 -5.249 10.426 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -10.489 -4.245 11.785 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -12.520 -3.580 10.786 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -11.919 -3.810 9.156 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.584 -5.591 9.937 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -12.067 -6.228 9.334 1.00 0.00 H new ATOM 0 HE ARG A 55 -11.601 -7.072 11.518 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.937 -4.472 11.528 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -14.274 -4.613 13.256 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -12.034 -7.255 13.729 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -13.206 -6.176 14.492 1.00 0.00 H new ATOM 865 N GLY A 56 -10.881 -1.587 11.534 1.00 0.00 N ATOM 866 CA GLY A 56 -11.627 -0.325 11.800 1.00 0.00 C ATOM 867 C GLY A 56 -10.666 0.865 11.756 1.00 0.00 C ATOM 868 O GLY A 56 -10.859 1.851 12.438 1.00 0.00 O ATOM 0 H GLY A 56 -10.775 -2.208 12.336 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -12.415 -0.195 11.059 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -12.112 -0.377 12.775 1.00 0.00 H new ATOM 872 N SER A 57 -9.629 0.787 10.963 1.00 0.00 N ATOM 873 CA SER A 57 -8.670 1.924 10.895 1.00 0.00 C ATOM 874 C SER A 57 -9.118 2.905 9.814 1.00 0.00 C ATOM 875 O SER A 57 -8.812 4.080 9.867 1.00 0.00 O ATOM 876 CB SER A 57 -7.273 1.403 10.557 1.00 0.00 C ATOM 877 OG SER A 57 -6.305 2.362 10.962 1.00 0.00 O ATOM 0 H SER A 57 -9.408 -0.009 10.365 1.00 0.00 H new ATOM 0 HA SER A 57 -8.644 2.429 11.861 1.00 0.00 H new ATOM 0 HB2 SER A 57 -7.094 0.453 11.061 1.00 0.00 H new ATOM 0 HB3 SER A 57 -7.191 1.216 9.486 1.00 0.00 H new ATOM 0 HG SER A 57 -5.408 2.031 10.748 1.00 0.00 H new ATOM 883 N LEU A 58 -9.834 2.427 8.832 1.00 0.00 N ATOM 884 CA LEU A 58 -10.302 3.320 7.735 1.00 0.00 C ATOM 885 C LEU A 58 -11.773 3.676 7.947 1.00 0.00 C ATOM 886 O LEU A 58 -12.419 3.165 8.842 1.00 0.00 O ATOM 887 CB LEU A 58 -10.139 2.614 6.393 1.00 0.00 C ATOM 888 CG LEU A 58 -8.829 1.827 6.379 1.00 0.00 C ATOM 889 CD1 LEU A 58 -8.619 1.225 4.990 1.00 0.00 C ATOM 890 CD2 LEU A 58 -7.664 2.765 6.701 1.00 0.00 C ATOM 0 H LEU A 58 -10.116 1.451 8.743 1.00 0.00 H new ATOM 0 HA LEU A 58 -9.706 4.233 7.740 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -10.980 1.942 6.221 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -10.144 3.345 5.584 1.00 0.00 H new ATOM 0 HG LEU A 58 -8.874 1.033 7.124 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -7.686 0.662 4.975 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -9.448 0.559 4.753 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.573 2.024 4.250 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.730 2.202 6.691 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -7.618 3.558 5.954 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -7.812 3.204 7.688 1.00 0.00 H new ATOM 902 N PHE A 59 -12.298 4.559 7.134 1.00 0.00 N ATOM 903 CA PHE A 59 -13.724 4.976 7.278 1.00 0.00 C ATOM 904 C PHE A 59 -14.481 4.678 5.982 1.00 0.00 C ATOM 905 O PHE A 59 -14.279 5.322 4.975 1.00 0.00 O ATOM 906 CB PHE A 59 -13.780 6.475 7.566 1.00 0.00 C ATOM 907 CG PHE A 59 -14.813 6.738 8.633 1.00 0.00 C ATOM 908 CD1 PHE A 59 -16.151 6.396 8.406 1.00 0.00 C ATOM 909 CD2 PHE A 59 -14.436 7.322 9.848 1.00 0.00 C ATOM 910 CE1 PHE A 59 -17.113 6.637 9.395 1.00 0.00 C ATOM 911 CE2 PHE A 59 -15.398 7.564 10.837 1.00 0.00 C ATOM 912 CZ PHE A 59 -16.736 7.222 10.610 1.00 0.00 C ATOM 0 H PHE A 59 -11.794 5.011 6.371 1.00 0.00 H new ATOM 0 HA PHE A 59 -14.185 4.425 8.098 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -12.803 6.831 7.893 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -14.031 7.023 6.658 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -16.442 5.946 7.468 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -13.403 7.586 10.023 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -18.145 6.372 9.221 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -15.107 8.014 11.775 1.00 0.00 H new ATOM 0 HZ PHE A 59 -17.478 7.409 11.372 1.00 0.00 H new ATOM 922 N MET A 60 -15.355 3.708 6.005 1.00 0.00 N ATOM 923 CA MET A 60 -16.126 3.358 4.776 1.00 0.00 C ATOM 924 C MET A 60 -17.208 4.408 4.504 1.00 0.00 C ATOM 925 O MET A 60 -17.811 4.947 5.410 1.00 0.00 O ATOM 926 CB MET A 60 -16.785 1.990 4.965 1.00 0.00 C ATOM 927 CG MET A 60 -15.711 0.943 5.264 1.00 0.00 C ATOM 928 SD MET A 60 -15.966 -0.502 4.205 1.00 0.00 S ATOM 929 CE MET A 60 -14.378 -1.305 4.531 1.00 0.00 C ATOM 0 H MET A 60 -15.569 3.141 6.825 1.00 0.00 H new ATOM 0 HA MET A 60 -15.442 3.330 3.928 1.00 0.00 H new ATOM 0 HB2 MET A 60 -17.505 2.031 5.782 1.00 0.00 H new ATOM 0 HB3 MET A 60 -17.337 1.713 4.067 1.00 0.00 H new ATOM 0 HG2 MET A 60 -14.720 1.363 5.092 1.00 0.00 H new ATOM 0 HG3 MET A 60 -15.755 0.651 6.313 1.00 0.00 H new ATOM 0 HE1 MET A 60 -14.318 -2.236 3.967 1.00 0.00 H new ATOM 0 HE2 MET A 60 -13.567 -0.644 4.227 1.00 0.00 H new ATOM 0 HE3 MET A 60 -14.291 -1.520 5.596 1.00 0.00 H new ATOM 939 N CYS A 61 -17.462 4.688 3.253 1.00 0.00 N ATOM 940 CA CYS A 61 -18.512 5.688 2.899 1.00 0.00 C ATOM 941 C CYS A 61 -19.875 4.992 2.873 1.00 0.00 C ATOM 942 O CYS A 61 -19.986 3.851 2.469 1.00 0.00 O ATOM 943 CB CYS A 61 -18.206 6.278 1.519 1.00 0.00 C ATOM 944 SG CYS A 61 -19.591 7.308 0.973 1.00 0.00 S ATOM 0 H CYS A 61 -16.985 4.265 2.457 1.00 0.00 H new ATOM 0 HA CYS A 61 -18.526 6.490 3.637 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -17.293 6.872 1.562 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -18.031 5.477 0.801 1.00 0.00 H new ATOM 0 HG CYS A 61 -19.325 7.808 -0.197 1.00 0.00 H new ATOM 1051 N ARG A 69 -15.943 4.310 -0.658 1.00 0.00 N ATOM 1052 CA ARG A 69 -14.503 4.689 -0.677 1.00 0.00 C ATOM 1053 C ARG A 69 -14.000 4.827 0.760 1.00 0.00 C ATOM 1054 O ARG A 69 -14.548 5.570 1.550 1.00 0.00 O ATOM 1055 CB ARG A 69 -14.333 6.024 -1.409 1.00 0.00 C ATOM 1056 CG ARG A 69 -13.913 5.768 -2.858 1.00 0.00 C ATOM 1057 CD ARG A 69 -12.408 5.496 -2.914 1.00 0.00 C ATOM 1058 NE ARG A 69 -11.686 6.761 -3.229 1.00 0.00 N ATOM 1059 CZ ARG A 69 -11.616 7.182 -4.462 1.00 0.00 C ATOM 1060 NH1 ARG A 69 -12.177 6.496 -5.419 1.00 0.00 N ATOM 1061 NH2 ARG A 69 -10.983 8.289 -4.737 1.00 0.00 N ATOM 0 HA ARG A 69 -13.930 3.919 -1.194 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -15.267 6.585 -1.385 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -13.583 6.633 -0.905 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -14.462 4.917 -3.262 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -14.161 6.630 -3.477 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -12.064 5.096 -1.960 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -12.192 4.743 -3.672 1.00 0.00 H new ATOM 0 HE ARG A 69 -11.247 7.298 -2.481 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -12.671 5.630 -5.204 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -12.122 6.826 -6.383 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -10.543 8.825 -3.988 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -10.928 8.619 -5.701 1.00 0.00 H new ATOM 1075 N THR A 70 -12.962 4.117 1.111 1.00 0.00 N ATOM 1076 CA THR A 70 -12.436 4.212 2.501 1.00 0.00 C ATOM 1077 C THR A 70 -11.534 5.440 2.629 1.00 0.00 C ATOM 1078 O THR A 70 -11.138 6.036 1.648 1.00 0.00 O ATOM 1079 CB THR A 70 -11.621 2.963 2.836 1.00 0.00 C ATOM 1080 OG1 THR A 70 -11.226 2.318 1.634 1.00 0.00 O ATOM 1081 CG2 THR A 70 -12.463 2.006 3.680 1.00 0.00 C ATOM 0 H THR A 70 -12.458 3.478 0.497 1.00 0.00 H new ATOM 0 HA THR A 70 -13.277 4.297 3.190 1.00 0.00 H new ATOM 0 HB THR A 70 -10.735 3.252 3.401 1.00 0.00 H new ATOM 0 HG1 THR A 70 -10.702 1.518 1.849 1.00 0.00 H new ATOM 0 HG21 THR A 70 -11.877 1.118 3.916 1.00 0.00 H new ATOM 0 HG22 THR A 70 -12.760 2.501 4.605 1.00 0.00 H new ATOM 0 HG23 THR A 70 -13.353 1.716 3.122 1.00 0.00 H new ATOM 1089 N TYR A 71 -11.194 5.816 3.834 1.00 0.00 N ATOM 1090 CA TYR A 71 -10.311 6.990 4.024 1.00 0.00 C ATOM 1091 C TYR A 71 -9.571 6.849 5.349 1.00 0.00 C ATOM 1092 O TYR A 71 -9.772 5.896 6.077 1.00 0.00 O ATOM 1093 CB TYR A 71 -11.150 8.260 4.042 1.00 0.00 C ATOM 1094 CG TYR A 71 -11.438 8.684 2.622 1.00 0.00 C ATOM 1095 CD1 TYR A 71 -10.456 9.347 1.878 1.00 0.00 C ATOM 1096 CD2 TYR A 71 -12.685 8.411 2.050 1.00 0.00 C ATOM 1097 CE1 TYR A 71 -10.720 9.737 0.560 1.00 0.00 C ATOM 1098 CE2 TYR A 71 -12.951 8.802 0.732 1.00 0.00 C ATOM 1099 CZ TYR A 71 -11.969 9.464 -0.013 1.00 0.00 C ATOM 1100 OH TYR A 71 -12.229 9.850 -1.312 1.00 0.00 O ATOM 0 H TYR A 71 -11.494 5.355 4.693 1.00 0.00 H new ATOM 0 HA TYR A 71 -9.592 7.045 3.206 1.00 0.00 H new ATOM 0 HB2 TYR A 71 -12.083 8.087 4.579 1.00 0.00 H new ATOM 0 HB3 TYR A 71 -10.621 9.053 4.571 1.00 0.00 H new ATOM 0 HD1 TYR A 71 -9.494 9.558 2.321 1.00 0.00 H new ATOM 0 HD2 TYR A 71 -13.442 7.899 2.625 1.00 0.00 H new ATOM 0 HE1 TYR A 71 -9.962 10.248 -0.015 1.00 0.00 H new ATOM 0 HE2 TYR A 71 -13.914 8.593 0.291 1.00 0.00 H new ATOM 0 HH TYR A 71 -12.593 9.090 -1.812 1.00 0.00 H new ATOM 1110 N LEU A 72 -8.712 7.782 5.658 1.00 0.00 N ATOM 1111 CA LEU A 72 -7.941 7.707 6.931 1.00 0.00 C ATOM 1112 C LEU A 72 -8.349 8.859 7.843 1.00 0.00 C ATOM 1113 O LEU A 72 -7.915 8.946 8.975 1.00 0.00 O ATOM 1114 CB LEU A 72 -6.438 7.807 6.640 1.00 0.00 C ATOM 1115 CG LEU A 72 -6.181 7.696 5.135 1.00 0.00 C ATOM 1116 CD1 LEU A 72 -4.681 7.827 4.869 1.00 0.00 C ATOM 1117 CD2 LEU A 72 -6.663 6.333 4.629 1.00 0.00 C ATOM 0 H LEU A 72 -8.510 8.598 5.080 1.00 0.00 H new ATOM 0 HA LEU A 72 -8.154 6.755 7.418 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -6.050 8.755 7.013 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -5.905 7.015 7.166 1.00 0.00 H new ATOM 0 HG LEU A 72 -6.721 8.488 4.616 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -4.493 7.749 3.798 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -4.331 8.794 5.229 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -4.148 7.032 5.390 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -6.479 6.257 3.557 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -6.123 5.541 5.147 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -7.731 6.230 4.822 1.00 0.00 H new ATOM 1129 N SER A 73 -9.175 9.747 7.367 1.00 0.00 N ATOM 1130 CA SER A 73 -9.592 10.886 8.227 1.00 0.00 C ATOM 1131 C SER A 73 -10.964 11.387 7.789 1.00 0.00 C ATOM 1132 O SER A 73 -11.182 11.688 6.634 1.00 0.00 O ATOM 1133 CB SER A 73 -8.573 12.019 8.101 1.00 0.00 C ATOM 1134 OG SER A 73 -7.314 11.574 8.588 1.00 0.00 O ATOM 0 H SER A 73 -9.576 9.734 6.429 1.00 0.00 H new ATOM 0 HA SER A 73 -9.644 10.554 9.264 1.00 0.00 H new ATOM 0 HB2 SER A 73 -8.484 12.330 7.060 1.00 0.00 H new ATOM 0 HB3 SER A 73 -8.908 12.889 8.666 1.00 0.00 H new ATOM 0 HG SER A 73 -7.397 10.655 8.919 1.00 0.00 H new ATOM 1140 N GLN A 74 -11.890 11.469 8.705 1.00 0.00 N ATOM 1141 CA GLN A 74 -13.255 11.948 8.352 1.00 0.00 C ATOM 1142 C GLN A 74 -13.147 13.162 7.435 1.00 0.00 C ATOM 1143 O GLN A 74 -14.045 13.462 6.678 1.00 0.00 O ATOM 1144 CB GLN A 74 -13.998 12.333 9.627 1.00 0.00 C ATOM 1145 CG GLN A 74 -14.172 11.084 10.486 1.00 0.00 C ATOM 1146 CD GLN A 74 -15.422 10.330 10.037 1.00 0.00 C ATOM 1147 OE1 GLN A 74 -15.390 9.646 8.927 1.00 0.00 O flip ATOM 1148 NE2 GLN A 74 -16.439 10.362 10.703 1.00 0.00 N flip ATOM 0 H GLN A 74 -11.758 11.224 9.686 1.00 0.00 H new ATOM 0 HA GLN A 74 -13.800 11.156 7.838 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -13.441 13.094 10.174 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -14.970 12.763 9.383 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -13.295 10.443 10.397 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -14.259 11.361 11.537 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -16.464 10.897 11.571 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -17.267 9.854 10.394 1.00 0.00 H new ATOM 1157 N ARG A 75 -12.052 13.864 7.496 1.00 0.00 N ATOM 1158 CA ARG A 75 -11.881 15.061 6.630 1.00 0.00 C ATOM 1159 C ARG A 75 -11.804 14.638 5.163 1.00 0.00 C ATOM 1160 O ARG A 75 -12.250 15.345 4.280 1.00 0.00 O ATOM 1161 CB ARG A 75 -10.586 15.775 7.020 1.00 0.00 C ATOM 1162 CG ARG A 75 -10.480 17.104 6.272 1.00 0.00 C ATOM 1163 CD ARG A 75 -9.060 17.277 5.735 1.00 0.00 C ATOM 1164 NE ARG A 75 -8.855 18.692 5.319 1.00 0.00 N ATOM 1165 CZ ARG A 75 -7.855 19.007 4.542 1.00 0.00 C ATOM 1166 NH1 ARG A 75 -7.033 18.081 4.129 1.00 0.00 N ATOM 1167 NH2 ARG A 75 -7.676 20.247 4.178 1.00 0.00 N ATOM 0 H ARG A 75 -11.265 13.659 8.111 1.00 0.00 H new ATOM 0 HA ARG A 75 -12.732 15.729 6.763 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -10.567 15.950 8.096 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -9.728 15.145 6.784 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -11.196 17.129 5.451 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -10.731 17.929 6.938 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -8.334 17.003 6.501 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -8.896 16.611 4.888 1.00 0.00 H new ATOM 0 HE ARG A 75 -9.497 19.416 5.642 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -7.172 17.111 4.414 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -6.251 18.327 3.522 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -8.318 20.971 4.501 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -6.894 20.492 3.571 1.00 0.00 H new ATOM 1181 N ASP A 76 -11.247 13.494 4.890 1.00 0.00 N ATOM 1182 CA ASP A 76 -11.153 13.048 3.479 1.00 0.00 C ATOM 1183 C ASP A 76 -12.446 12.336 3.117 1.00 0.00 C ATOM 1184 O ASP A 76 -12.930 12.419 2.004 1.00 0.00 O ATOM 1185 CB ASP A 76 -9.964 12.102 3.309 1.00 0.00 C ATOM 1186 CG ASP A 76 -8.695 12.780 3.827 1.00 0.00 C ATOM 1187 OD1 ASP A 76 -8.797 13.895 4.312 1.00 0.00 O ATOM 1188 OD2 ASP A 76 -7.641 12.173 3.729 1.00 0.00 O ATOM 0 H ASP A 76 -10.855 12.853 5.580 1.00 0.00 H new ATOM 0 HA ASP A 76 -11.004 13.905 2.823 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -10.142 11.175 3.854 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -9.844 11.836 2.259 1.00 0.00 H new ATOM 1193 N LEU A 77 -13.032 11.664 4.063 1.00 0.00 N ATOM 1194 CA LEU A 77 -14.311 10.978 3.783 1.00 0.00 C ATOM 1195 C LEU A 77 -15.395 12.034 3.763 1.00 0.00 C ATOM 1196 O LEU A 77 -16.348 11.938 3.026 1.00 0.00 O ATOM 1197 CB LEU A 77 -14.592 9.934 4.870 1.00 0.00 C ATOM 1198 CG LEU A 77 -16.110 9.747 5.073 1.00 0.00 C ATOM 1199 CD1 LEU A 77 -16.376 8.380 5.705 1.00 0.00 C ATOM 1200 CD2 LEU A 77 -16.682 10.833 6.001 1.00 0.00 C ATOM 0 H LEU A 77 -12.679 11.562 5.015 1.00 0.00 H new ATOM 0 HA LEU A 77 -14.274 10.458 2.826 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -14.138 8.983 4.592 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -14.131 10.246 5.807 1.00 0.00 H new ATOM 0 HG LEU A 77 -16.593 9.821 4.098 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -17.448 8.248 5.848 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -15.998 7.596 5.049 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -15.871 8.320 6.669 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -17.753 10.677 6.127 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -16.191 10.777 6.972 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -16.507 11.815 5.562 1.00 0.00 H new ATOM 1212 N GLN A 78 -15.241 13.065 4.544 1.00 0.00 N ATOM 1213 CA GLN A 78 -16.261 14.133 4.523 1.00 0.00 C ATOM 1214 C GLN A 78 -16.075 14.879 3.219 1.00 0.00 C ATOM 1215 O GLN A 78 -17.017 15.328 2.584 1.00 0.00 O ATOM 1216 CB GLN A 78 -16.082 15.083 5.711 1.00 0.00 C ATOM 1217 CG GLN A 78 -17.204 16.125 5.709 1.00 0.00 C ATOM 1218 CD GLN A 78 -18.545 15.437 5.978 1.00 0.00 C ATOM 1219 OE1 GLN A 78 -19.239 14.959 4.977 1.00 0.00 O flip ATOM 1220 NE2 GLN A 78 -18.969 15.332 7.112 1.00 0.00 N flip ATOM 0 H GLN A 78 -14.462 13.209 5.186 1.00 0.00 H new ATOM 0 HA GLN A 78 -17.264 13.713 4.600 1.00 0.00 H new ATOM 0 HB2 GLN A 78 -16.096 14.521 6.645 1.00 0.00 H new ATOM 0 HB3 GLN A 78 -15.113 15.578 5.651 1.00 0.00 H new ATOM 0 HG2 GLN A 78 -17.013 16.881 6.470 1.00 0.00 H new ATOM 0 HG3 GLN A 78 -17.234 16.640 4.749 1.00 0.00 H new ATOM 0 HE21 GLN A 78 -18.430 15.704 7.894 1.00 0.00 H new ATOM 0 HE22 GLN A 78 -19.864 14.872 7.281 1.00 0.00 H new ATOM 1229 N ALA A 79 -14.852 14.969 2.796 1.00 0.00 N ATOM 1230 CA ALA A 79 -14.569 15.641 1.515 1.00 0.00 C ATOM 1231 C ALA A 79 -15.047 14.723 0.400 1.00 0.00 C ATOM 1232 O ALA A 79 -15.276 15.150 -0.711 1.00 0.00 O ATOM 1233 CB ALA A 79 -13.066 15.888 1.378 1.00 0.00 C ATOM 0 H ALA A 79 -14.036 14.604 3.287 1.00 0.00 H new ATOM 0 HA ALA A 79 -15.080 16.603 1.465 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -12.864 16.385 0.429 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -12.725 16.520 2.198 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -12.536 14.936 1.409 1.00 0.00 H new ATOM 1239 N HIS A 80 -15.212 13.455 0.687 1.00 0.00 N ATOM 1240 CA HIS A 80 -15.679 12.531 -0.381 1.00 0.00 C ATOM 1241 C HIS A 80 -17.157 12.792 -0.643 1.00 0.00 C ATOM 1242 O HIS A 80 -17.598 12.887 -1.772 1.00 0.00 O ATOM 1243 CB HIS A 80 -15.478 11.076 0.049 1.00 0.00 C ATOM 1244 CG HIS A 80 -16.087 10.167 -0.981 1.00 0.00 C ATOM 1245 ND1 HIS A 80 -15.377 9.717 -2.083 1.00 0.00 N ATOM 1246 CD2 HIS A 80 -17.341 9.622 -1.093 1.00 0.00 C ATOM 1247 CE1 HIS A 80 -16.203 8.937 -2.804 1.00 0.00 C ATOM 1248 NE2 HIS A 80 -17.412 8.846 -2.246 1.00 0.00 N ATOM 0 H HIS A 80 -15.046 13.030 1.599 1.00 0.00 H new ATOM 0 HA HIS A 80 -15.102 12.705 -1.290 1.00 0.00 H new ATOM 0 HB2 HIS A 80 -14.415 10.860 0.159 1.00 0.00 H new ATOM 0 HB3 HIS A 80 -15.940 10.905 1.021 1.00 0.00 H new ATOM 0 HD1 HIS A 80 -14.406 9.937 -2.306 1.00 0.00 H new ATOM 0 HD2 HIS A 80 -18.150 9.772 -0.393 1.00 0.00 H new ATOM 0 HE1 HIS A 80 -15.922 8.444 -3.723 1.00 0.00 H new ATOM 1256 N ILE A 81 -17.920 12.915 0.400 1.00 0.00 N ATOM 1257 CA ILE A 81 -19.376 13.183 0.239 1.00 0.00 C ATOM 1258 C ILE A 81 -19.576 14.471 -0.534 1.00 0.00 C ATOM 1259 O ILE A 81 -20.315 14.526 -1.491 1.00 0.00 O ATOM 1260 CB ILE A 81 -20.033 13.359 1.607 1.00 0.00 C ATOM 1261 CG1 ILE A 81 -19.345 12.481 2.639 1.00 0.00 C ATOM 1262 CG2 ILE A 81 -21.511 12.993 1.529 1.00 0.00 C ATOM 1263 CD1 ILE A 81 -19.242 11.039 2.136 1.00 0.00 C ATOM 0 H ILE A 81 -17.599 12.841 1.365 1.00 0.00 H new ATOM 0 HA ILE A 81 -19.822 12.341 -0.290 1.00 0.00 H new ATOM 0 HB ILE A 81 -19.936 14.403 1.906 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -18.349 12.870 2.850 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -19.902 12.506 3.576 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -21.970 13.122 2.509 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -22.009 13.641 0.807 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -21.613 11.954 1.215 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -18.747 10.426 2.889 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -20.242 10.647 1.949 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -18.664 11.016 1.212 1.00 0.00 H new ATOM 1275 N ASN A 82 -18.936 15.516 -0.111 1.00 0.00 N ATOM 1276 CA ASN A 82 -19.107 16.815 -0.802 1.00 0.00 C ATOM 1277 C ASN A 82 -18.438 16.764 -2.167 1.00 0.00 C ATOM 1278 O ASN A 82 -18.705 17.585 -3.022 1.00 0.00 O ATOM 1279 CB ASN A 82 -18.470 17.925 0.036 1.00 0.00 C ATOM 1280 CG ASN A 82 -18.721 17.653 1.521 1.00 0.00 C ATOM 1281 OD1 ASN A 82 -17.729 17.741 2.365 1.00 0.00 O flip ATOM 1282 ND2 ASN A 82 -19.830 17.356 1.916 1.00 0.00 N flip ATOM 0 H ASN A 82 -18.300 15.527 0.686 1.00 0.00 H new ATOM 0 HA ASN A 82 -20.170 17.017 -0.930 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -17.399 17.973 -0.160 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -18.889 18.892 -0.243 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -20.605 17.287 1.256 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -19.987 17.175 2.908 1.00 0.00 H new ATOM 1289 N HIS A 83 -17.549 15.831 -2.381 1.00 0.00 N ATOM 1290 CA HIS A 83 -16.864 15.790 -3.695 1.00 0.00 C ATOM 1291 C HIS A 83 -17.650 14.977 -4.730 1.00 0.00 C ATOM 1292 O HIS A 83 -17.495 15.199 -5.914 1.00 0.00 O ATOM 1293 CB HIS A 83 -15.467 15.188 -3.539 1.00 0.00 C ATOM 1294 CG HIS A 83 -14.537 16.222 -2.964 1.00 0.00 C ATOM 1295 ND1 HIS A 83 -14.762 17.314 -2.162 1.00 0.00 N flip ATOM 1296 CD2 HIS A 83 -13.169 16.199 -3.199 1.00 0.00 C flip ATOM 1297 CE1 HIS A 83 -13.555 17.957 -1.906 1.00 0.00 C flip ATOM 1298 NE2 HIS A 83 -12.628 17.247 -2.551 1.00 0.00 N flip ATOM 0 H HIS A 83 -17.274 15.110 -1.714 1.00 0.00 H new ATOM 0 HA HIS A 83 -16.794 16.817 -4.054 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -15.506 14.316 -2.887 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -15.096 14.847 -4.506 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -12.636 15.472 -3.794 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -13.401 18.845 -1.310 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -11.633 17.471 -2.553 1.00 0.00 H new ATOM 1307 N ARG A 84 -18.444 14.010 -4.318 1.00 0.00 N ATOM 1308 CA ARG A 84 -19.166 13.173 -5.331 1.00 0.00 C ATOM 1309 C ARG A 84 -20.665 13.065 -5.040 1.00 0.00 C ATOM 1310 O ARG A 84 -21.452 12.843 -5.940 1.00 0.00 O ATOM 1311 CB ARG A 84 -18.553 11.763 -5.355 1.00 0.00 C ATOM 1312 CG ARG A 84 -17.027 11.833 -5.152 1.00 0.00 C ATOM 1313 CD ARG A 84 -16.361 12.458 -6.385 1.00 0.00 C ATOM 1314 NE ARG A 84 -15.330 11.523 -6.920 1.00 0.00 N ATOM 1315 CZ ARG A 84 -15.681 10.549 -7.716 1.00 0.00 C ATOM 1316 NH1 ARG A 84 -16.935 10.390 -8.042 1.00 0.00 N ATOM 1317 NH2 ARG A 84 -14.777 9.734 -8.186 1.00 0.00 N ATOM 0 H ARG A 84 -18.620 13.769 -3.343 1.00 0.00 H new ATOM 0 HA ARG A 84 -19.053 13.662 -6.299 1.00 0.00 H new ATOM 0 HB2 ARG A 84 -19.002 11.152 -4.572 1.00 0.00 H new ATOM 0 HB3 ARG A 84 -18.777 11.279 -6.305 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -16.797 12.424 -4.265 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -16.628 10.833 -4.981 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -17.110 12.667 -7.149 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -15.901 13.410 -6.120 1.00 0.00 H new ATOM 0 HE ARG A 84 -14.350 11.644 -6.664 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -17.642 11.027 -7.675 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -17.208 9.629 -8.664 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -13.797 9.858 -7.932 1.00 0.00 H new ATOM 0 HH22 ARG A 84 -15.050 8.973 -8.808 1.00 0.00 H new ATOM 1331 N HIS A 85 -21.073 13.204 -3.812 1.00 0.00 N ATOM 1332 CA HIS A 85 -22.522 13.088 -3.492 1.00 0.00 C ATOM 1333 C HIS A 85 -23.110 14.483 -3.350 1.00 0.00 C ATOM 1334 O HIS A 85 -24.123 14.810 -3.936 1.00 0.00 O ATOM 1335 CB HIS A 85 -22.692 12.319 -2.180 1.00 0.00 C ATOM 1336 CG HIS A 85 -21.828 11.087 -2.209 1.00 0.00 C ATOM 1337 ND1 HIS A 85 -22.354 9.810 -2.088 1.00 0.00 N ATOM 1338 CD2 HIS A 85 -20.471 10.921 -2.347 1.00 0.00 C ATOM 1339 CE1 HIS A 85 -21.328 8.941 -2.156 1.00 0.00 C ATOM 1340 NE2 HIS A 85 -20.158 9.565 -2.313 1.00 0.00 N ATOM 0 H HIS A 85 -20.466 13.393 -3.015 1.00 0.00 H new ATOM 0 HA HIS A 85 -23.038 12.554 -4.290 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -22.415 12.951 -1.336 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -23.737 12.041 -2.041 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -19.755 11.721 -2.464 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -21.438 7.869 -2.091 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -19.234 9.140 -2.391 1.00 0.00 H new