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 -140:sc= -0.455 USER MOD Set 1.2: A 71 TYR OH : rot 165:sc= -1.11 USER MOD Set 1.3: A 80 HIS : no HD1:sc= -6.76! C(o=-17!,f=-20!) USER MOD Set 1.4: A 85 HIS : no HE2:sc= -8.52! C(o=-17!,f=-26!) USER MOD Set 2.1: A 14 TYR OH : rot 30:sc= -0.0565 USER MOD Set 2.2: A 60 MET CE :methyl -172:sc= -0.0566 (180deg=-0.0635) USER MOD Set 3.1: A 54 THR OG1 : rot 74:sc= 0.518 USER MOD Set 3.2: A 57 SER OG : rot -20:sc= -4.39! USER MOD Set 4.1: A 20 CYS SG : rot -108:sc= 0.973! USER MOD Set 4.2: A 22 HIS : no HD1:sc= -6.35! C(o=-7.6!,f=-31!) USER MOD Set 4.3: A 40 CYS SG : rot 9:sc= 1.06 USER MOD Set 4.4: A 43 CYS SG : rot 164:sc= -3.33! USER MOD Set 5.1: A 4 CYS SG : rot -172:sc= 2.94 USER MOD Set 5.2: A 7 CYS SG : rot 145:sc= -2.09! USER MOD Set 5.3: A 25 CYS SG : rot -33:sc= -6.1! USER MOD Set 5.4: A 28 CYS SG : rot 167:sc= -0.743! USER MOD Single : A 6 LYS NZ :NH3+ 150:sc= -0.446 (180deg=-2.65!) USER MOD Single : A 12 LYS NZ :NH3+ 158:sc= -3.19 (180deg=-5.34!) USER MOD Single : A 17 MET CE :methyl -158:sc= -0.14 (180deg=-0.755) USER MOD Single : A 21 LYS NZ :NH3+ 162:sc=-0.00688 (180deg=-0.0727) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -2.91! C(o=-2.9!,f=-7.7!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl -134:sc= 0 (180deg=-0.0505) USER MOD Single : A 44 SER OG : rot -46:sc= 0.215 USER MOD Single : A 48 GLN : amide:sc= -0.663 K(o=-0.66,f=-1.2) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 CYS SG : rot 170:sc= -0.249 USER MOD Single : A 70 THR OG1 : rot -170:sc= 0.0621 USER MOD Single : A 73 SER OG : rot -160:sc= -0.425 USER MOD Single : A 74 GLN :FLIP amide:sc= 0.124 F(o=-0.39,f=0.12) USER MOD Single : A 78 GLN :FLIP amide:sc= -0.496 F(o=-1.1,f=-0.5) USER MOD Single : A 82 ASN :FLIP amide:sc= -1.23 F(o=-2.9,f=-1.2) USER MOD Single : A 83 HIS :FLIP no HD1:sc= -2.71! C(o=-3.6!,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 3 -13.535 -9.711 4.829 1.00 0.00 N ATOM 38 CA PHE A 3 -13.367 -10.497 3.575 1.00 0.00 C ATOM 39 C PHE A 3 -12.662 -9.654 2.513 1.00 0.00 C ATOM 40 O PHE A 3 -13.056 -8.543 2.219 1.00 0.00 O ATOM 41 CB PHE A 3 -14.740 -10.928 3.054 1.00 0.00 C ATOM 42 CG PHE A 3 -15.152 -12.219 3.723 1.00 0.00 C ATOM 43 CD1 PHE A 3 -14.420 -13.390 3.491 1.00 0.00 C ATOM 44 CD2 PHE A 3 -16.265 -12.246 4.572 1.00 0.00 C ATOM 45 CE1 PHE A 3 -14.800 -14.587 4.109 1.00 0.00 C ATOM 46 CE2 PHE A 3 -16.645 -13.444 5.190 1.00 0.00 C ATOM 47 CZ PHE A 3 -15.913 -14.614 4.958 1.00 0.00 C ATOM 0 HA PHE A 3 -12.761 -11.378 3.789 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -15.477 -10.151 3.255 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -14.705 -11.062 1.973 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -13.562 -13.370 2.835 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -16.830 -11.343 4.750 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -14.235 -15.490 3.931 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -17.503 -13.465 5.846 1.00 0.00 H new ATOM 0 HZ PHE A 3 -16.207 -15.538 5.434 1.00 0.00 H new ATOM 57 N CYS A 4 -11.628 -10.190 1.925 1.00 0.00 N ATOM 58 CA CYS A 4 -10.894 -9.443 0.865 1.00 0.00 C ATOM 59 C CYS A 4 -11.786 -9.302 -0.366 1.00 0.00 C ATOM 60 O CYS A 4 -12.582 -10.168 -0.672 1.00 0.00 O ATOM 61 CB CYS A 4 -9.631 -10.211 0.490 1.00 0.00 C ATOM 62 SG CYS A 4 -8.738 -9.306 -0.799 1.00 0.00 S ATOM 0 H CYS A 4 -11.258 -11.117 2.134 1.00 0.00 H new ATOM 0 HA CYS A 4 -10.624 -8.454 1.235 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.996 -10.339 1.367 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.890 -11.209 0.136 1.00 0.00 H new ATOM 0 HG CYS A 4 -7.751 -10.032 -1.234 1.00 0.00 H new ATOM 67 N ASP A 5 -11.666 -8.214 -1.073 1.00 0.00 N ATOM 68 CA ASP A 5 -12.511 -8.016 -2.281 1.00 0.00 C ATOM 69 C ASP A 5 -11.921 -8.788 -3.462 1.00 0.00 C ATOM 70 O ASP A 5 -12.632 -9.185 -4.365 1.00 0.00 O ATOM 71 CB ASP A 5 -12.564 -6.525 -2.623 1.00 0.00 C ATOM 72 CG ASP A 5 -14.007 -6.126 -2.941 1.00 0.00 C ATOM 73 OD1 ASP A 5 -14.838 -6.223 -2.053 1.00 0.00 O ATOM 74 OD2 ASP A 5 -14.256 -5.730 -4.068 1.00 0.00 O ATOM 0 H ASP A 5 -11.019 -7.453 -0.866 1.00 0.00 H new ATOM 0 HA ASP A 5 -13.517 -8.384 -2.080 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.188 -5.935 -1.787 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.920 -6.314 -3.477 1.00 0.00 H new ATOM 79 N LYS A 6 -10.628 -8.997 -3.472 1.00 0.00 N ATOM 80 CA LYS A 6 -9.999 -9.732 -4.607 1.00 0.00 C ATOM 81 C LYS A 6 -9.748 -11.193 -4.229 1.00 0.00 C ATOM 82 O LYS A 6 -10.013 -12.097 -4.997 1.00 0.00 O ATOM 83 CB LYS A 6 -8.669 -9.068 -4.965 1.00 0.00 C ATOM 84 CG LYS A 6 -8.823 -8.294 -6.275 1.00 0.00 C ATOM 85 CD LYS A 6 -8.948 -9.276 -7.444 1.00 0.00 C ATOM 86 CE LYS A 6 -10.184 -8.925 -8.277 1.00 0.00 C ATOM 87 NZ LYS A 6 -10.032 -7.554 -8.837 1.00 0.00 N ATOM 0 H LYS A 6 -9.983 -8.690 -2.743 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.675 -9.701 -5.462 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.360 -8.394 -4.166 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.889 -9.823 -5.065 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.704 -7.654 -6.229 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.963 -7.641 -6.426 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.054 -9.234 -8.066 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.027 -10.296 -7.069 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.309 -9.647 -9.084 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.080 -8.980 -7.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.538 -7.491 -9.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.428 -6.861 -8.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.023 -7.351 -8.989 1.00 0.00 H new ATOM 101 N CYS A 7 -9.227 -11.436 -3.060 1.00 0.00 N ATOM 102 CA CYS A 7 -8.948 -12.841 -2.650 1.00 0.00 C ATOM 103 C CYS A 7 -10.208 -13.479 -2.056 1.00 0.00 C ATOM 104 O CYS A 7 -10.334 -14.685 -2.000 1.00 0.00 O ATOM 105 CB CYS A 7 -7.822 -12.859 -1.615 1.00 0.00 C ATOM 106 SG CYS A 7 -6.544 -11.676 -2.102 1.00 0.00 S ATOM 0 H CYS A 7 -8.982 -10.725 -2.371 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.644 -13.413 -3.527 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.214 -12.604 -0.630 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.397 -13.860 -1.540 1.00 0.00 H new ATOM 0 HG CYS A 7 -6.025 -11.136 -1.039 1.00 0.00 H new ATOM 111 N GLY A 8 -11.144 -12.683 -1.619 1.00 0.00 N ATOM 112 CA GLY A 8 -12.393 -13.255 -1.038 1.00 0.00 C ATOM 113 C GLY A 8 -12.075 -13.967 0.280 1.00 0.00 C ATOM 114 O GLY A 8 -12.938 -14.557 0.898 1.00 0.00 O ATOM 0 H GLY A 8 -11.099 -11.664 -1.638 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.121 -12.462 -0.867 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -12.844 -13.956 -1.741 1.00 0.00 H new ATOM 118 N LEU A 9 -10.846 -13.911 0.716 1.00 0.00 N ATOM 119 CA LEU A 9 -10.476 -14.578 1.998 1.00 0.00 C ATOM 120 C LEU A 9 -10.553 -13.549 3.130 1.00 0.00 C ATOM 121 O LEU A 9 -10.468 -12.361 2.893 1.00 0.00 O ATOM 122 CB LEU A 9 -9.045 -15.117 1.894 1.00 0.00 C ATOM 123 CG LEU A 9 -9.069 -16.606 1.532 1.00 0.00 C ATOM 124 CD1 LEU A 9 -9.697 -16.788 0.149 1.00 0.00 C ATOM 125 CD2 LEU A 9 -7.637 -17.144 1.512 1.00 0.00 C ATOM 0 H LEU A 9 -10.081 -13.432 0.240 1.00 0.00 H new ATOM 0 HA LEU A 9 -11.159 -15.403 2.200 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.492 -14.560 1.138 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.524 -14.973 2.841 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.657 -17.150 2.271 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.713 -17.847 -0.107 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.716 -16.401 0.158 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.110 -16.245 -0.592 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.650 -18.203 1.255 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.053 -16.598 0.771 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.186 -17.015 2.496 1.00 0.00 H new ATOM 137 N PRO A 10 -10.713 -13.991 4.353 1.00 0.00 N ATOM 138 CA PRO A 10 -10.799 -13.070 5.520 1.00 0.00 C ATOM 139 C PRO A 10 -9.549 -12.204 5.655 1.00 0.00 C ATOM 140 O PRO A 10 -8.441 -12.695 5.739 1.00 0.00 O ATOM 141 CB PRO A 10 -10.961 -13.988 6.731 1.00 0.00 C ATOM 142 CG PRO A 10 -10.573 -15.356 6.266 1.00 0.00 C ATOM 143 CD PRO A 10 -10.827 -15.397 4.759 1.00 0.00 C ATOM 0 HA PRO A 10 -11.627 -12.369 5.416 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.327 -13.662 7.556 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.988 -13.976 7.095 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.525 -15.557 6.487 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.159 -16.119 6.778 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.097 -16.023 4.246 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -11.812 -15.802 4.529 1.00 0.00 H new ATOM 151 N ILE A 11 -9.726 -10.916 5.655 1.00 0.00 N ATOM 152 CA ILE A 11 -8.562 -9.998 5.760 1.00 0.00 C ATOM 153 C ILE A 11 -8.039 -9.956 7.195 1.00 0.00 C ATOM 154 O ILE A 11 -8.604 -9.310 8.056 1.00 0.00 O ATOM 155 CB ILE A 11 -9.003 -8.600 5.329 1.00 0.00 C ATOM 156 CG1 ILE A 11 -9.525 -8.675 3.901 1.00 0.00 C ATOM 157 CG2 ILE A 11 -7.817 -7.636 5.378 1.00 0.00 C ATOM 158 CD1 ILE A 11 -10.082 -7.313 3.492 1.00 0.00 C ATOM 0 H ILE A 11 -10.634 -10.456 5.586 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.759 -10.355 5.115 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.781 -8.240 6.002 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.723 -8.970 3.224 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -10.302 -9.436 3.826 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.142 -6.643 5.069 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.427 -7.590 6.395 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.035 -7.987 4.705 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -10.456 -7.365 2.470 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.896 -7.036 4.163 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.292 -6.564 3.552 1.00 0.00 H new ATOM 170 N LYS A 12 -6.948 -10.622 7.452 1.00 0.00 N ATOM 171 CA LYS A 12 -6.372 -10.596 8.823 1.00 0.00 C ATOM 172 C LYS A 12 -5.751 -9.220 9.053 1.00 0.00 C ATOM 173 O LYS A 12 -5.724 -8.710 10.156 1.00 0.00 O ATOM 174 CB LYS A 12 -5.296 -11.677 8.955 1.00 0.00 C ATOM 175 CG LYS A 12 -4.626 -11.906 7.598 1.00 0.00 C ATOM 176 CD LYS A 12 -3.334 -12.702 7.793 1.00 0.00 C ATOM 177 CE LYS A 12 -3.246 -13.803 6.734 1.00 0.00 C ATOM 178 NZ LYS A 12 -3.622 -13.245 5.404 1.00 0.00 N ATOM 0 H LYS A 12 -6.432 -11.182 6.773 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.151 -10.787 9.561 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.552 -11.375 9.692 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.741 -12.605 9.313 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.301 -12.446 6.934 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.408 -10.950 7.122 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.472 -12.040 7.716 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.312 -13.140 8.791 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.234 -14.207 6.698 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.910 -14.627 6.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.222 -13.841 4.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.658 -13.225 5.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.249 -12.278 5.315 1.00 0.00 H new ATOM 192 N VAL A 13 -5.264 -8.607 8.005 1.00 0.00 N ATOM 193 CA VAL A 13 -4.657 -7.262 8.130 1.00 0.00 C ATOM 194 C VAL A 13 -4.939 -6.500 6.839 1.00 0.00 C ATOM 195 O VAL A 13 -4.950 -7.066 5.766 1.00 0.00 O ATOM 196 CB VAL A 13 -3.154 -7.387 8.314 1.00 0.00 C ATOM 197 CG1 VAL A 13 -2.625 -6.182 9.094 1.00 0.00 C ATOM 198 CG2 VAL A 13 -2.825 -8.674 9.079 1.00 0.00 C ATOM 0 H VAL A 13 -5.264 -8.991 7.060 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.076 -6.740 8.990 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.680 -7.421 7.333 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.547 -6.277 9.223 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.846 -5.267 8.544 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.105 -6.142 10.072 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.746 -8.756 9.206 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.305 -8.649 10.057 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.190 -9.534 8.518 1.00 0.00 H new ATOM 208 N TYR A 14 -5.182 -5.233 6.926 1.00 0.00 N ATOM 209 CA TYR A 14 -5.494 -4.462 5.694 1.00 0.00 C ATOM 210 C TYR A 14 -4.236 -4.208 4.872 1.00 0.00 C ATOM 211 O TYR A 14 -3.389 -3.416 5.239 1.00 0.00 O ATOM 212 CB TYR A 14 -6.112 -3.119 6.065 1.00 0.00 C ATOM 213 CG TYR A 14 -7.607 -3.265 6.232 1.00 0.00 C ATOM 214 CD1 TYR A 14 -8.136 -4.321 6.985 1.00 0.00 C ATOM 215 CD2 TYR A 14 -8.465 -2.332 5.641 1.00 0.00 C ATOM 216 CE1 TYR A 14 -9.520 -4.445 7.141 1.00 0.00 C ATOM 217 CE2 TYR A 14 -9.849 -2.453 5.799 1.00 0.00 C ATOM 218 CZ TYR A 14 -10.378 -3.510 6.549 1.00 0.00 C ATOM 219 OH TYR A 14 -11.745 -3.630 6.705 1.00 0.00 O ATOM 0 H TYR A 14 -5.180 -4.694 7.792 1.00 0.00 H new ATOM 0 HA TYR A 14 -6.194 -5.050 5.101 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.669 -2.749 6.990 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.895 -2.383 5.291 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.474 -5.040 7.445 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.058 -1.517 5.062 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.927 -5.262 7.718 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -10.510 -1.731 5.342 1.00 0.00 H new ATOM 0 HH TYR A 14 -11.940 -4.056 7.566 1.00 0.00 H new ATOM 229 N GLY A 15 -4.136 -4.841 3.739 1.00 0.00 N ATOM 230 CA GLY A 15 -2.966 -4.604 2.858 1.00 0.00 C ATOM 231 C GLY A 15 -3.232 -3.313 2.107 1.00 0.00 C ATOM 232 O GLY A 15 -3.679 -3.323 0.981 1.00 0.00 O ATOM 0 H GLY A 15 -4.817 -5.514 3.386 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.051 -4.528 3.445 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.831 -5.434 2.164 1.00 0.00 H new ATOM 236 N ARG A 16 -2.988 -2.206 2.744 1.00 0.00 N ATOM 237 CA ARG A 16 -3.262 -0.890 2.100 1.00 0.00 C ATOM 238 C ARG A 16 -2.327 -0.678 0.915 1.00 0.00 C ATOM 239 O ARG A 16 -1.134 -0.855 1.024 1.00 0.00 O ATOM 240 CB ARG A 16 -3.053 0.226 3.125 1.00 0.00 C ATOM 241 CG ARG A 16 -3.385 1.578 2.493 1.00 0.00 C ATOM 242 CD ARG A 16 -4.252 2.390 3.459 1.00 0.00 C ATOM 243 NE ARG A 16 -4.545 3.724 2.866 1.00 0.00 N ATOM 244 CZ ARG A 16 -3.598 4.617 2.770 1.00 0.00 C ATOM 245 NH1 ARG A 16 -2.396 4.343 3.199 1.00 0.00 N ATOM 246 NH2 ARG A 16 -3.852 5.786 2.251 1.00 0.00 N ATOM 0 H ARG A 16 -2.608 -2.153 3.689 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.291 -0.874 1.742 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.686 0.056 3.996 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.021 0.222 3.476 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.468 2.121 2.266 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.911 1.432 1.550 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.182 1.859 3.663 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.738 2.510 4.413 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.485 3.940 2.535 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.197 3.431 3.609 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.656 5.041 3.124 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.792 6.003 1.919 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.111 6.483 2.177 1.00 0.00 H new ATOM 260 N MET A 17 -2.869 -0.294 -0.214 1.00 0.00 N ATOM 261 CA MET A 17 -2.022 -0.063 -1.419 1.00 0.00 C ATOM 262 C MET A 17 -2.099 1.404 -1.842 1.00 0.00 C ATOM 263 O MET A 17 -3.170 1.982 -1.914 1.00 0.00 O ATOM 264 CB MET A 17 -2.525 -0.926 -2.575 1.00 0.00 C ATOM 265 CG MET A 17 -2.818 -2.336 -2.073 1.00 0.00 C ATOM 266 SD MET A 17 -2.845 -3.479 -3.478 1.00 0.00 S ATOM 267 CE MET A 17 -1.072 -3.839 -3.513 1.00 0.00 C ATOM 0 H MET A 17 -3.866 -0.131 -0.351 1.00 0.00 H new ATOM 0 HA MET A 17 -0.992 -0.324 -1.174 1.00 0.00 H new ATOM 0 HB2 MET A 17 -3.426 -0.488 -3.004 1.00 0.00 H new ATOM 0 HB3 MET A 17 -1.778 -0.960 -3.368 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.059 -2.643 -1.354 1.00 0.00 H new ATOM 0 HG3 MET A 17 -3.776 -2.358 -1.554 1.00 0.00 H new ATOM 0 HE1 MET A 17 -0.793 -4.198 -4.504 1.00 0.00 H new ATOM 0 HE2 MET A 17 -0.512 -2.932 -3.285 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.841 -4.604 -2.772 1.00 0.00 H new ATOM 277 N ILE A 18 -0.967 1.995 -2.137 1.00 0.00 N ATOM 278 CA ILE A 18 -0.933 3.418 -2.573 1.00 0.00 C ATOM 279 C ILE A 18 -0.314 3.480 -3.976 1.00 0.00 C ATOM 280 O ILE A 18 0.403 2.583 -4.369 1.00 0.00 O ATOM 281 CB ILE A 18 -0.074 4.229 -1.591 1.00 0.00 C ATOM 282 CG1 ILE A 18 0.891 3.298 -0.861 1.00 0.00 C ATOM 283 CG2 ILE A 18 -0.971 4.921 -0.559 1.00 0.00 C ATOM 284 CD1 ILE A 18 1.805 4.120 0.051 1.00 0.00 C ATOM 0 H ILE A 18 -0.054 1.542 -2.092 1.00 0.00 H new ATOM 0 HA ILE A 18 -1.941 3.834 -2.592 1.00 0.00 H new ATOM 0 HB ILE A 18 0.486 4.978 -2.151 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.334 2.569 -0.273 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.487 2.738 -1.581 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.354 5.494 0.133 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.662 5.592 -1.069 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.536 4.170 -0.006 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.493 3.454 0.572 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.372 4.832 -0.549 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.201 4.660 0.780 1.00 0.00 H new ATOM 296 N PRO A 19 -0.578 4.521 -4.734 1.00 0.00 N ATOM 297 CA PRO A 19 -1.448 5.658 -4.319 1.00 0.00 C ATOM 298 C PRO A 19 -2.935 5.342 -4.498 1.00 0.00 C ATOM 299 O PRO A 19 -3.792 6.139 -4.170 1.00 0.00 O ATOM 300 CB PRO A 19 -1.028 6.784 -5.260 1.00 0.00 C ATOM 301 CG PRO A 19 -0.564 6.103 -6.505 1.00 0.00 C ATOM 302 CD PRO A 19 -0.056 4.716 -6.097 1.00 0.00 C ATOM 0 HA PRO A 19 -1.330 5.900 -3.263 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.861 7.456 -5.466 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.233 7.387 -4.822 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.379 6.019 -7.224 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.228 6.677 -6.986 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.419 3.944 -6.776 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.033 4.670 -6.116 1.00 0.00 H new ATOM 310 N CYS A 20 -3.247 4.185 -5.012 1.00 0.00 N ATOM 311 CA CYS A 20 -4.675 3.820 -5.205 1.00 0.00 C ATOM 312 C CYS A 20 -5.415 4.008 -3.884 1.00 0.00 C ATOM 313 O CYS A 20 -6.557 4.424 -3.850 1.00 0.00 O ATOM 314 CB CYS A 20 -4.773 2.358 -5.644 1.00 0.00 C ATOM 315 SG CYS A 20 -6.383 2.062 -6.414 1.00 0.00 S ATOM 0 H CYS A 20 -2.574 3.477 -5.306 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.120 4.455 -5.971 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.974 2.125 -6.348 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.643 1.700 -4.785 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.122 1.352 -5.614 1.00 0.00 H new ATOM 320 N LYS A 21 -4.767 3.701 -2.797 1.00 0.00 N ATOM 321 CA LYS A 21 -5.411 3.851 -1.467 1.00 0.00 C ATOM 322 C LYS A 21 -6.412 2.719 -1.281 1.00 0.00 C ATOM 323 O LYS A 21 -7.390 2.847 -0.571 1.00 0.00 O ATOM 324 CB LYS A 21 -6.134 5.198 -1.383 1.00 0.00 C ATOM 325 CG LYS A 21 -5.968 5.773 0.024 1.00 0.00 C ATOM 326 CD LYS A 21 -6.966 6.914 0.233 1.00 0.00 C ATOM 327 CE LYS A 21 -6.259 8.094 0.903 1.00 0.00 C ATOM 328 NZ LYS A 21 -5.386 8.778 -0.091 1.00 0.00 N ATOM 0 H LYS A 21 -3.810 3.349 -2.774 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.653 3.813 -0.685 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.727 5.889 -2.121 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -7.192 5.071 -1.614 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.131 4.993 0.768 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.950 6.137 0.161 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.386 7.224 -0.724 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.797 6.576 0.851 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.994 8.794 1.300 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.664 7.744 1.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.148 9.730 0.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.512 8.229 -0.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.887 8.853 -0.999 1.00 0.00 H new ATOM 342 N HIS A 22 -6.171 1.607 -1.921 1.00 0.00 N ATOM 343 CA HIS A 22 -7.106 0.457 -1.792 1.00 0.00 C ATOM 344 C HIS A 22 -6.590 -0.489 -0.712 1.00 0.00 C ATOM 345 O HIS A 22 -5.585 -0.223 -0.088 1.00 0.00 O ATOM 346 CB HIS A 22 -7.201 -0.280 -3.127 1.00 0.00 C ATOM 347 CG HIS A 22 -8.436 0.179 -3.848 1.00 0.00 C ATOM 348 ND1 HIS A 22 -8.398 0.677 -5.142 1.00 0.00 N ATOM 349 CD2 HIS A 22 -9.753 0.230 -3.465 1.00 0.00 C ATOM 350 CE1 HIS A 22 -9.657 1.005 -5.487 1.00 0.00 C ATOM 351 NE2 HIS A 22 -10.518 0.752 -4.501 1.00 0.00 N ATOM 0 H HIS A 22 -5.367 1.447 -2.527 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.097 0.818 -1.515 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.316 -0.081 -3.731 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -7.239 -1.357 -2.962 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.136 -0.087 -2.506 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -9.935 1.421 -6.444 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -11.526 0.909 -4.506 1.00 0.00 H new ATOM 359 N VAL A 23 -7.265 -1.586 -0.476 1.00 0.00 N ATOM 360 CA VAL A 23 -6.785 -2.525 0.578 1.00 0.00 C ATOM 361 C VAL A 23 -7.079 -3.977 0.190 1.00 0.00 C ATOM 362 O VAL A 23 -8.010 -4.267 -0.536 1.00 0.00 O ATOM 363 CB VAL A 23 -7.466 -2.209 1.916 1.00 0.00 C ATOM 364 CG1 VAL A 23 -7.741 -0.707 2.017 1.00 0.00 C ATOM 365 CG2 VAL A 23 -8.786 -2.980 2.024 1.00 0.00 C ATOM 0 H VAL A 23 -8.117 -1.868 -0.962 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.707 -2.399 0.677 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.806 -2.510 2.729 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.225 -0.489 2.969 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.800 -0.160 1.954 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.394 -0.401 1.200 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.264 -2.751 2.976 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.446 -2.688 1.207 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.588 -4.050 1.965 1.00 0.00 H new ATOM 375 N PHE A 24 -6.291 -4.885 0.697 1.00 0.00 N ATOM 376 CA PHE A 24 -6.502 -6.335 0.404 1.00 0.00 C ATOM 377 C PHE A 24 -5.760 -7.143 1.464 1.00 0.00 C ATOM 378 O PHE A 24 -4.939 -6.613 2.181 1.00 0.00 O ATOM 379 CB PHE A 24 -5.934 -6.701 -0.969 1.00 0.00 C ATOM 380 CG PHE A 24 -6.412 -5.729 -2.016 1.00 0.00 C ATOM 381 CD1 PHE A 24 -7.620 -5.952 -2.686 1.00 0.00 C ATOM 382 CD2 PHE A 24 -5.635 -4.613 -2.327 1.00 0.00 C ATOM 383 CE1 PHE A 24 -8.049 -5.054 -3.669 1.00 0.00 C ATOM 384 CE2 PHE A 24 -6.060 -3.715 -3.313 1.00 0.00 C ATOM 385 CZ PHE A 24 -7.268 -3.935 -3.985 1.00 0.00 C ATOM 0 H PHE A 24 -5.500 -4.684 1.309 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.570 -6.551 0.411 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.845 -6.697 -0.931 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -6.239 -7.712 -1.237 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -8.221 -6.817 -2.444 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.704 -4.442 -1.806 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.983 -5.224 -4.184 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.456 -2.853 -3.555 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.597 -3.243 -4.746 1.00 0.00 H new ATOM 395 N CYS A 25 -6.022 -8.417 1.572 1.00 0.00 N ATOM 396 CA CYS A 25 -5.295 -9.216 2.598 1.00 0.00 C ATOM 397 C CYS A 25 -3.799 -8.923 2.478 1.00 0.00 C ATOM 398 O CYS A 25 -3.167 -9.253 1.494 1.00 0.00 O ATOM 399 CB CYS A 25 -5.546 -10.713 2.390 1.00 0.00 C ATOM 400 SG CYS A 25 -6.462 -10.984 0.857 1.00 0.00 S ATOM 0 H CYS A 25 -6.696 -8.932 1.005 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.654 -8.942 3.590 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.596 -11.247 2.354 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.107 -11.116 3.233 1.00 0.00 H new ATOM 0 HG CYS A 25 -7.266 -9.984 0.649 1.00 0.00 H new ATOM 405 N TYR A 26 -3.231 -8.292 3.470 1.00 0.00 N ATOM 406 CA TYR A 26 -1.776 -7.962 3.411 1.00 0.00 C ATOM 407 C TYR A 26 -0.974 -9.212 3.057 1.00 0.00 C ATOM 408 O TYR A 26 0.152 -9.129 2.615 1.00 0.00 O ATOM 409 CB TYR A 26 -1.327 -7.402 4.764 1.00 0.00 C ATOM 410 CG TYR A 26 0.136 -6.998 4.720 1.00 0.00 C ATOM 411 CD1 TYR A 26 0.595 -6.048 3.791 1.00 0.00 C ATOM 412 CD2 TYR A 26 1.038 -7.573 5.625 1.00 0.00 C ATOM 413 CE1 TYR A 26 1.947 -5.684 3.771 1.00 0.00 C ATOM 414 CE2 TYR A 26 2.388 -7.206 5.603 1.00 0.00 C ATOM 415 CZ TYR A 26 2.842 -6.263 4.675 1.00 0.00 C ATOM 416 OH TYR A 26 4.174 -5.903 4.655 1.00 0.00 O ATOM 0 H TYR A 26 -3.710 -7.991 4.318 1.00 0.00 H new ATOM 0 HA TYR A 26 -1.602 -7.211 2.641 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -1.940 -6.540 5.027 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.479 -8.151 5.541 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -0.095 -5.599 3.092 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.690 -8.302 6.342 1.00 0.00 H new ATOM 0 HE1 TYR A 26 2.299 -4.955 3.056 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.080 -7.651 6.303 1.00 0.00 H new ATOM 0 HH TYR A 26 4.657 -6.398 5.349 1.00 0.00 H new ATOM 426 N ASP A 27 -1.546 -10.370 3.215 1.00 0.00 N ATOM 427 CA ASP A 27 -0.804 -11.602 2.847 1.00 0.00 C ATOM 428 C ASP A 27 -0.898 -11.764 1.336 1.00 0.00 C ATOM 429 O ASP A 27 0.008 -12.242 0.687 1.00 0.00 O ATOM 430 CB ASP A 27 -1.421 -12.816 3.545 1.00 0.00 C ATOM 431 CG ASP A 27 -0.603 -14.066 3.214 1.00 0.00 C ATOM 432 OD1 ASP A 27 0.513 -14.164 3.697 1.00 0.00 O ATOM 433 OD2 ASP A 27 -1.107 -14.903 2.484 1.00 0.00 O ATOM 0 H ASP A 27 -2.487 -10.516 3.580 1.00 0.00 H new ATOM 0 HA ASP A 27 0.238 -11.527 3.158 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.442 -12.657 4.623 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.454 -12.948 3.222 1.00 0.00 H new ATOM 438 N CYS A 28 -1.992 -11.352 0.770 1.00 0.00 N ATOM 439 CA CYS A 28 -2.141 -11.450 -0.701 1.00 0.00 C ATOM 440 C CYS A 28 -1.513 -10.216 -1.336 1.00 0.00 C ATOM 441 O CYS A 28 -1.112 -10.229 -2.481 1.00 0.00 O ATOM 442 CB CYS A 28 -3.621 -11.519 -1.072 1.00 0.00 C ATOM 443 SG CYS A 28 -4.209 -9.854 -1.472 1.00 0.00 S ATOM 0 H CYS A 28 -2.790 -10.951 1.263 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.646 -12.352 -1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.765 -12.183 -1.924 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.197 -11.933 -0.245 1.00 0.00 H new ATOM 0 HG CYS A 28 -5.375 -9.931 -2.042 1.00 0.00 H new ATOM 448 N ALA A 29 -1.422 -9.147 -0.595 1.00 0.00 N ATOM 449 CA ALA A 29 -0.821 -7.915 -1.151 1.00 0.00 C ATOM 450 C ALA A 29 0.683 -8.124 -1.286 1.00 0.00 C ATOM 451 O ALA A 29 1.305 -7.654 -2.218 1.00 0.00 O ATOM 452 CB ALA A 29 -1.118 -6.741 -0.209 1.00 0.00 C ATOM 0 H ALA A 29 -1.740 -9.079 0.372 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.242 -7.692 -2.132 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.677 -5.830 -0.613 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.196 -6.613 -0.116 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.691 -6.945 0.773 1.00 0.00 H new ATOM 458 N ILE A 30 1.277 -8.838 -0.370 1.00 0.00 N ATOM 459 CA ILE A 30 2.733 -9.079 -0.459 1.00 0.00 C ATOM 460 C ILE A 30 2.981 -10.287 -1.354 1.00 0.00 C ATOM 461 O ILE A 30 3.951 -10.338 -2.084 1.00 0.00 O ATOM 462 CB ILE A 30 3.292 -9.330 0.935 1.00 0.00 C ATOM 463 CG1 ILE A 30 2.682 -10.595 1.531 1.00 0.00 C ATOM 464 CG2 ILE A 30 2.946 -8.145 1.822 1.00 0.00 C ATOM 465 CD1 ILE A 30 3.697 -11.738 1.462 1.00 0.00 C ATOM 0 H ILE A 30 0.813 -9.262 0.433 1.00 0.00 H new ATOM 0 HA ILE A 30 3.232 -8.208 -0.885 1.00 0.00 H new ATOM 0 HB ILE A 30 4.373 -9.455 0.871 1.00 0.00 H new ATOM 0 HG12 ILE A 30 2.390 -10.417 2.566 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.777 -10.866 0.987 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.341 -8.313 2.824 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.385 -7.238 1.406 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.863 -8.033 1.873 1.00 0.00 H new ATOM 0 HD11 ILE A 30 3.259 -12.640 1.888 1.00 0.00 H new ATOM 0 HD12 ILE A 30 3.967 -11.922 0.422 1.00 0.00 H new ATOM 0 HD13 ILE A 30 4.589 -11.467 2.026 1.00 0.00 H new ATOM 477 N LEU A 31 2.104 -11.252 -1.327 1.00 0.00 N ATOM 478 CA LEU A 31 2.308 -12.429 -2.209 1.00 0.00 C ATOM 479 C LEU A 31 2.016 -11.999 -3.643 1.00 0.00 C ATOM 480 O LEU A 31 2.491 -12.592 -4.587 1.00 0.00 O ATOM 481 CB LEU A 31 1.368 -13.566 -1.805 1.00 0.00 C ATOM 482 CG LEU A 31 2.020 -14.401 -0.704 1.00 0.00 C ATOM 483 CD1 LEU A 31 0.936 -15.106 0.113 1.00 0.00 C ATOM 484 CD2 LEU A 31 2.944 -15.448 -1.330 1.00 0.00 C ATOM 0 H LEU A 31 1.269 -11.276 -0.742 1.00 0.00 H new ATOM 0 HA LEU A 31 3.333 -12.789 -2.120 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.419 -13.160 -1.454 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.147 -14.193 -2.669 1.00 0.00 H new ATOM 0 HG LEU A 31 2.601 -13.747 -0.053 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.402 -15.702 0.898 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.278 -14.362 0.563 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.354 -15.757 -0.539 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.407 -16.042 -0.542 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.365 -16.101 -1.983 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.719 -14.948 -1.911 1.00 0.00 H new ATOM 496 N HIS A 32 1.249 -10.954 -3.815 1.00 0.00 N ATOM 497 CA HIS A 32 0.944 -10.479 -5.189 1.00 0.00 C ATOM 498 C HIS A 32 2.084 -9.583 -5.666 1.00 0.00 C ATOM 499 O HIS A 32 2.457 -9.592 -6.822 1.00 0.00 O ATOM 500 CB HIS A 32 -0.366 -9.687 -5.174 1.00 0.00 C ATOM 501 CG HIS A 32 -1.524 -10.637 -5.037 1.00 0.00 C ATOM 502 ND1 HIS A 32 -2.844 -10.213 -5.119 1.00 0.00 N ATOM 503 CD2 HIS A 32 -1.579 -11.993 -4.821 1.00 0.00 C ATOM 504 CE1 HIS A 32 -3.628 -11.294 -4.956 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.907 -12.401 -4.772 1.00 0.00 N ATOM 0 H HIS A 32 0.823 -10.413 -3.063 1.00 0.00 H new ATOM 0 HA HIS A 32 0.839 -11.329 -5.863 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.365 -8.977 -4.347 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -0.464 -9.107 -6.092 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -0.723 -12.641 -4.707 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -4.708 -11.269 -4.972 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -3.257 -13.348 -4.626 1.00 0.00 H new ATOM 514 N GLU A 33 2.646 -8.812 -4.778 1.00 0.00 N ATOM 515 CA GLU A 33 3.766 -7.914 -5.171 1.00 0.00 C ATOM 516 C GLU A 33 5.031 -8.748 -5.404 1.00 0.00 C ATOM 517 O GLU A 33 5.839 -8.436 -6.256 1.00 0.00 O ATOM 518 CB GLU A 33 3.987 -6.875 -4.056 1.00 0.00 C ATOM 519 CG GLU A 33 5.453 -6.845 -3.595 1.00 0.00 C ATOM 520 CD GLU A 33 5.630 -5.726 -2.567 1.00 0.00 C ATOM 521 OE1 GLU A 33 5.737 -4.582 -2.977 1.00 0.00 O ATOM 522 OE2 GLU A 33 5.656 -6.033 -1.386 1.00 0.00 O ATOM 0 H GLU A 33 2.377 -8.765 -3.795 1.00 0.00 H new ATOM 0 HA GLU A 33 3.527 -7.391 -6.097 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.697 -5.887 -4.415 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.343 -7.107 -3.208 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.730 -7.805 -3.158 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.112 -6.681 -4.447 1.00 0.00 H new ATOM 529 N LYS A 34 5.217 -9.800 -4.652 1.00 0.00 N ATOM 530 CA LYS A 34 6.441 -10.630 -4.837 1.00 0.00 C ATOM 531 C LYS A 34 6.222 -11.655 -5.954 1.00 0.00 C ATOM 532 O LYS A 34 7.154 -12.068 -6.616 1.00 0.00 O ATOM 533 CB LYS A 34 6.774 -11.353 -3.528 1.00 0.00 C ATOM 534 CG LYS A 34 5.982 -12.659 -3.439 1.00 0.00 C ATOM 535 CD LYS A 34 5.947 -13.135 -1.985 1.00 0.00 C ATOM 536 CE LYS A 34 7.371 -13.428 -1.510 1.00 0.00 C ATOM 537 NZ LYS A 34 7.321 -14.258 -0.274 1.00 0.00 N ATOM 0 H LYS A 34 4.579 -10.118 -3.923 1.00 0.00 H new ATOM 0 HA LYS A 34 7.271 -9.981 -5.114 1.00 0.00 H new ATOM 0 HB2 LYS A 34 7.843 -11.562 -3.479 1.00 0.00 H new ATOM 0 HB3 LYS A 34 6.535 -10.714 -2.678 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.968 -12.508 -3.808 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.441 -13.419 -4.071 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.491 -12.373 -1.353 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.332 -14.031 -1.899 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.926 -13.950 -2.290 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.899 -12.495 -1.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.289 -14.458 0.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.807 -13.743 0.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.832 -15.153 -0.477 1.00 0.00 H new ATOM 614 N MET A 39 0.991 -4.644 -9.010 1.00 0.00 N ATOM 615 CA MET A 39 -0.122 -3.775 -9.482 1.00 0.00 C ATOM 616 C MET A 39 -1.376 -4.058 -8.647 1.00 0.00 C ATOM 617 O MET A 39 -1.706 -5.196 -8.382 1.00 0.00 O ATOM 618 CB MET A 39 -0.396 -4.061 -10.955 1.00 0.00 C ATOM 619 CG MET A 39 -0.136 -2.789 -11.758 1.00 0.00 C ATOM 620 SD MET A 39 -0.501 -3.087 -13.505 1.00 0.00 S ATOM 621 CE MET A 39 -0.320 -1.378 -14.069 1.00 0.00 C ATOM 0 HA MET A 39 0.152 -2.726 -9.368 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.245 -4.869 -11.309 1.00 0.00 H new ATOM 0 HB3 MET A 39 -1.426 -4.389 -11.091 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.756 -1.976 -11.380 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.902 -2.479 -11.641 1.00 0.00 H new ATOM 0 HE1 MET A 39 -1.156 -1.119 -14.719 1.00 0.00 H new ATOM 0 HE2 MET A 39 -0.310 -0.710 -13.208 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.614 -1.274 -14.620 1.00 0.00 H new ATOM 631 N CYS A 40 -2.066 -3.024 -8.225 1.00 0.00 N ATOM 632 CA CYS A 40 -3.295 -3.208 -7.395 1.00 0.00 C ATOM 633 C CYS A 40 -4.125 -4.385 -7.938 1.00 0.00 C ATOM 634 O CYS A 40 -4.777 -4.258 -8.952 1.00 0.00 O ATOM 635 CB CYS A 40 -4.135 -1.927 -7.461 1.00 0.00 C ATOM 636 SG CYS A 40 -4.627 -1.435 -5.789 1.00 0.00 S ATOM 0 H CYS A 40 -1.826 -2.053 -8.423 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.008 -3.418 -6.365 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.562 -1.128 -7.932 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -5.019 -2.091 -8.077 1.00 0.00 H new ATOM 0 HG CYS A 40 -3.995 -2.165 -4.918 1.00 0.00 H new ATOM 641 N PRO A 41 -4.115 -5.526 -7.288 1.00 0.00 N ATOM 642 CA PRO A 41 -4.902 -6.699 -7.764 1.00 0.00 C ATOM 643 C PRO A 41 -6.371 -6.339 -7.999 1.00 0.00 C ATOM 644 O PRO A 41 -7.100 -7.066 -8.643 1.00 0.00 O ATOM 645 CB PRO A 41 -4.783 -7.721 -6.631 1.00 0.00 C ATOM 646 CG PRO A 41 -3.556 -7.342 -5.873 1.00 0.00 C ATOM 647 CD PRO A 41 -3.374 -5.836 -6.050 1.00 0.00 C ATOM 0 HA PRO A 41 -4.529 -7.072 -8.718 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -5.663 -7.697 -5.988 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.703 -8.734 -7.025 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.659 -7.597 -4.818 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.687 -7.883 -6.249 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.772 -5.284 -5.199 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.321 -5.570 -6.139 1.00 0.00 H new ATOM 655 N GLY A 42 -6.812 -5.226 -7.469 1.00 0.00 N ATOM 656 CA GLY A 42 -8.237 -4.825 -7.647 1.00 0.00 C ATOM 657 C GLY A 42 -8.371 -3.808 -8.784 1.00 0.00 C ATOM 658 O GLY A 42 -9.269 -3.902 -9.597 1.00 0.00 O ATOM 0 H GLY A 42 -6.245 -4.579 -6.921 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.844 -5.704 -7.864 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.618 -4.396 -6.721 1.00 0.00 H new ATOM 662 N CYS A 43 -7.501 -2.827 -8.839 1.00 0.00 N ATOM 663 CA CYS A 43 -7.599 -1.793 -9.914 1.00 0.00 C ATOM 664 C CYS A 43 -6.491 -1.989 -10.949 1.00 0.00 C ATOM 665 O CYS A 43 -6.626 -1.601 -12.092 1.00 0.00 O ATOM 666 CB CYS A 43 -7.462 -0.406 -9.290 1.00 0.00 C ATOM 667 SG CYS A 43 -8.243 -0.408 -7.660 1.00 0.00 S ATOM 0 H CYS A 43 -6.728 -2.699 -8.185 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.565 -1.890 -10.409 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.410 -0.136 -9.202 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.930 0.342 -9.930 1.00 0.00 H new ATOM 0 HG CYS A 43 -7.843 0.629 -6.986 1.00 0.00 H new ATOM 672 N SER A 44 -5.396 -2.575 -10.556 1.00 0.00 N ATOM 673 CA SER A 44 -4.272 -2.785 -11.510 1.00 0.00 C ATOM 674 C SER A 44 -3.559 -1.450 -11.747 1.00 0.00 C ATOM 675 O SER A 44 -3.428 -0.990 -12.865 1.00 0.00 O ATOM 676 CB SER A 44 -4.812 -3.343 -12.833 1.00 0.00 C ATOM 677 OG SER A 44 -3.843 -4.213 -13.403 1.00 0.00 O ATOM 0 H SER A 44 -5.230 -2.919 -9.610 1.00 0.00 H new ATOM 0 HA SER A 44 -3.564 -3.502 -11.094 1.00 0.00 H new ATOM 0 HB2 SER A 44 -5.745 -3.880 -12.661 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.036 -2.528 -13.521 1.00 0.00 H new ATOM 0 HG SER A 44 -2.959 -3.792 -13.358 1.00 0.00 H new ATOM 683 N ASP A 45 -3.097 -0.828 -10.690 1.00 0.00 N ATOM 684 CA ASP A 45 -2.390 0.480 -10.820 1.00 0.00 C ATOM 685 C ASP A 45 -0.980 0.348 -10.239 1.00 0.00 C ATOM 686 O ASP A 45 -0.702 -0.555 -9.476 1.00 0.00 O ATOM 687 CB ASP A 45 -3.167 1.548 -10.046 1.00 0.00 C ATOM 688 CG ASP A 45 -3.861 2.490 -11.032 1.00 0.00 C ATOM 689 OD1 ASP A 45 -4.417 1.999 -11.999 1.00 0.00 O ATOM 690 OD2 ASP A 45 -3.824 3.688 -10.801 1.00 0.00 O ATOM 0 H ASP A 45 -3.181 -1.176 -9.735 1.00 0.00 H new ATOM 0 HA ASP A 45 -2.325 0.766 -11.870 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -3.905 1.077 -9.396 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -2.490 2.111 -9.404 1.00 0.00 H new ATOM 695 N PRO A 46 -0.095 1.242 -10.594 1.00 0.00 N ATOM 696 CA PRO A 46 1.310 1.219 -10.096 1.00 0.00 C ATOM 697 C PRO A 46 1.378 1.188 -8.566 1.00 0.00 C ATOM 698 O PRO A 46 1.427 2.211 -7.913 1.00 0.00 O ATOM 699 CB PRO A 46 1.934 2.513 -10.642 1.00 0.00 C ATOM 700 CG PRO A 46 0.801 3.337 -11.163 1.00 0.00 C ATOM 701 CD PRO A 46 -0.328 2.369 -11.503 1.00 0.00 C ATOM 0 HA PRO A 46 1.836 0.324 -10.427 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.474 3.045 -9.859 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.652 2.295 -11.433 1.00 0.00 H new ATOM 0 HG2 PRO A 46 0.476 4.063 -10.418 1.00 0.00 H new ATOM 0 HG3 PRO A 46 1.106 3.900 -12.045 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -1.307 2.820 -11.341 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -0.290 2.058 -12.547 1.00 0.00 H new ATOM 709 N VAL A 47 1.384 0.016 -7.990 1.00 0.00 N ATOM 710 CA VAL A 47 1.454 -0.090 -6.506 1.00 0.00 C ATOM 711 C VAL A 47 2.718 0.615 -6.014 1.00 0.00 C ATOM 712 O VAL A 47 3.816 0.115 -6.159 1.00 0.00 O ATOM 713 CB VAL A 47 1.496 -1.565 -6.118 1.00 0.00 C ATOM 714 CG1 VAL A 47 1.623 -1.702 -4.602 1.00 0.00 C ATOM 715 CG2 VAL A 47 0.199 -2.231 -6.578 1.00 0.00 C ATOM 0 H VAL A 47 1.343 -0.875 -8.486 1.00 0.00 H new ATOM 0 HA VAL A 47 0.581 0.379 -6.052 1.00 0.00 H new ATOM 0 HB VAL A 47 2.354 -2.043 -6.591 1.00 0.00 H new ATOM 0 HG11 VAL A 47 1.652 -2.758 -4.333 1.00 0.00 H new ATOM 0 HG12 VAL A 47 2.540 -1.217 -4.268 1.00 0.00 H new ATOM 0 HG13 VAL A 47 0.767 -1.229 -4.121 1.00 0.00 H new ATOM 0 HG21 VAL A 47 0.216 -3.287 -6.307 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -0.650 -1.746 -6.096 1.00 0.00 H new ATOM 0 HG23 VAL A 47 0.105 -2.136 -7.660 1.00 0.00 H new ATOM 725 N GLN A 48 2.576 1.772 -5.428 1.00 0.00 N ATOM 726 CA GLN A 48 3.772 2.501 -4.927 1.00 0.00 C ATOM 727 C GLN A 48 4.352 1.737 -3.746 1.00 0.00 C ATOM 728 O GLN A 48 5.447 1.214 -3.807 1.00 0.00 O ATOM 729 CB GLN A 48 3.373 3.909 -4.482 1.00 0.00 C ATOM 730 CG GLN A 48 3.678 4.899 -5.604 1.00 0.00 C ATOM 731 CD GLN A 48 2.988 6.232 -5.312 1.00 0.00 C ATOM 732 OE1 GLN A 48 2.684 6.538 -4.177 1.00 0.00 O ATOM 733 NE2 GLN A 48 2.724 7.045 -6.299 1.00 0.00 N ATOM 0 H GLN A 48 1.684 2.243 -5.275 1.00 0.00 H new ATOM 0 HA GLN A 48 4.515 2.579 -5.721 1.00 0.00 H new ATOM 0 HB2 GLN A 48 2.312 3.938 -4.235 1.00 0.00 H new ATOM 0 HB3 GLN A 48 3.918 4.186 -3.579 1.00 0.00 H new ATOM 0 HG2 GLN A 48 4.755 5.046 -5.690 1.00 0.00 H new ATOM 0 HG3 GLN A 48 3.333 4.501 -6.558 1.00 0.00 H new ATOM 0 HE21 GLN A 48 2.979 6.789 -7.253 1.00 0.00 H new ATOM 0 HE22 GLN A 48 2.263 7.936 -6.116 1.00 0.00 H new ATOM 742 N ARG A 49 3.622 1.659 -2.671 1.00 0.00 N ATOM 743 CA ARG A 49 4.139 0.911 -1.489 1.00 0.00 C ATOM 744 C ARG A 49 2.975 0.320 -0.694 1.00 0.00 C ATOM 745 O ARG A 49 2.072 1.013 -0.281 1.00 0.00 O ATOM 746 CB ARG A 49 4.960 1.831 -0.575 1.00 0.00 C ATOM 747 CG ARG A 49 5.015 3.250 -1.145 1.00 0.00 C ATOM 748 CD ARG A 49 5.669 4.177 -0.121 1.00 0.00 C ATOM 749 NE ARG A 49 5.902 5.514 -0.736 1.00 0.00 N ATOM 750 CZ ARG A 49 6.232 6.529 0.015 1.00 0.00 C ATOM 751 NH1 ARG A 49 6.354 6.374 1.305 1.00 0.00 N ATOM 752 NH2 ARG A 49 6.438 7.700 -0.524 1.00 0.00 N ATOM 0 H ARG A 49 2.698 2.076 -2.557 1.00 0.00 H new ATOM 0 HA ARG A 49 4.782 0.109 -1.852 1.00 0.00 H new ATOM 0 HB2 ARG A 49 4.518 1.851 0.421 1.00 0.00 H new ATOM 0 HB3 ARG A 49 5.971 1.437 -0.468 1.00 0.00 H new ATOM 0 HG2 ARG A 49 5.582 3.259 -2.076 1.00 0.00 H new ATOM 0 HG3 ARG A 49 4.010 3.600 -1.380 1.00 0.00 H new ATOM 0 HD2 ARG A 49 5.030 4.275 0.756 1.00 0.00 H new ATOM 0 HD3 ARG A 49 6.613 3.752 0.219 1.00 0.00 H new ATOM 0 HE ARG A 49 5.804 5.636 -1.744 1.00 0.00 H new ATOM 0 HH11 ARG A 49 6.191 5.459 1.726 1.00 0.00 H new ATOM 0 HH12 ARG A 49 6.612 7.167 1.892 1.00 0.00 H new ATOM 0 HH21 ARG A 49 6.341 7.822 -1.532 1.00 0.00 H new ATOM 0 HH22 ARG A 49 6.696 8.493 0.063 1.00 0.00 H new ATOM 766 N ILE A 50 2.995 -0.958 -0.459 1.00 0.00 N ATOM 767 CA ILE A 50 1.893 -1.578 0.316 1.00 0.00 C ATOM 768 C ILE A 50 2.142 -1.363 1.793 1.00 0.00 C ATOM 769 O ILE A 50 3.267 -1.360 2.253 1.00 0.00 O ATOM 770 CB ILE A 50 1.829 -3.080 0.062 1.00 0.00 C ATOM 771 CG1 ILE A 50 2.144 -3.364 -1.404 1.00 0.00 C ATOM 772 CG2 ILE A 50 0.432 -3.600 0.405 1.00 0.00 C ATOM 773 CD1 ILE A 50 2.068 -4.869 -1.670 1.00 0.00 C ATOM 0 H ILE A 50 3.725 -1.599 -0.770 1.00 0.00 H new ATOM 0 HA ILE A 50 0.955 -1.118 0.005 1.00 0.00 H new ATOM 0 HB ILE A 50 2.562 -3.586 0.690 1.00 0.00 H new ATOM 0 HG12 ILE A 50 1.438 -2.836 -2.046 1.00 0.00 H new ATOM 0 HG13 ILE A 50 3.139 -2.992 -1.650 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.389 -4.674 0.223 1.00 0.00 H new ATOM 0 HG22 ILE A 50 0.217 -3.401 1.455 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.307 -3.096 -0.218 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.294 -5.065 -2.718 1.00 0.00 H new ATOM 0 HD12 ILE A 50 2.791 -5.387 -1.040 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.065 -5.229 -1.442 1.00 0.00 H new ATOM 785 N GLU A 51 1.099 -1.179 2.533 1.00 0.00 N ATOM 786 CA GLU A 51 1.250 -0.955 3.993 1.00 0.00 C ATOM 787 C GLU A 51 0.172 -1.715 4.753 1.00 0.00 C ATOM 788 O GLU A 51 -0.941 -1.877 4.294 1.00 0.00 O ATOM 789 CB GLU A 51 1.146 0.537 4.281 1.00 0.00 C ATOM 790 CG GLU A 51 2.088 1.267 3.333 1.00 0.00 C ATOM 791 CD GLU A 51 2.147 2.751 3.702 1.00 0.00 C ATOM 792 OE1 GLU A 51 1.104 3.385 3.688 1.00 0.00 O ATOM 793 OE2 GLU A 51 3.232 3.227 3.991 1.00 0.00 O ATOM 0 H GLU A 51 0.138 -1.173 2.191 1.00 0.00 H new ATOM 0 HA GLU A 51 2.224 -1.320 4.320 1.00 0.00 H new ATOM 0 HB2 GLU A 51 0.122 0.882 4.140 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.412 0.744 5.317 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.085 0.829 3.388 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.745 1.152 2.305 1.00 0.00 H new ATOM 800 N GLN A 52 0.511 -2.190 5.912 1.00 0.00 N ATOM 801 CA GLN A 52 -0.469 -2.957 6.725 1.00 0.00 C ATOM 802 C GLN A 52 -1.262 -2.001 7.616 1.00 0.00 C ATOM 803 O GLN A 52 -0.739 -1.026 8.120 1.00 0.00 O ATOM 804 CB GLN A 52 0.278 -3.967 7.599 1.00 0.00 C ATOM 805 CG GLN A 52 0.836 -3.261 8.836 1.00 0.00 C ATOM 806 CD GLN A 52 1.975 -4.091 9.429 1.00 0.00 C ATOM 807 OE1 GLN A 52 3.126 -3.707 9.354 1.00 0.00 O ATOM 808 NE2 GLN A 52 1.702 -5.223 10.019 1.00 0.00 N ATOM 0 H GLN A 52 1.432 -2.080 6.337 1.00 0.00 H new ATOM 0 HA GLN A 52 -1.156 -3.483 6.062 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -0.394 -4.771 7.899 1.00 0.00 H new ATOM 0 HB3 GLN A 52 1.089 -4.424 7.032 1.00 0.00 H new ATOM 0 HG2 GLN A 52 1.197 -2.268 8.569 1.00 0.00 H new ATOM 0 HG3 GLN A 52 0.048 -3.125 9.576 1.00 0.00 H new ATOM 0 HE21 GLN A 52 0.736 -5.545 10.082 1.00 0.00 H new ATOM 0 HE22 GLN A 52 2.454 -5.785 10.417 1.00 0.00 H new ATOM 817 N CYS A 53 -2.521 -2.275 7.817 1.00 0.00 N ATOM 818 CA CYS A 53 -3.350 -1.387 8.677 1.00 0.00 C ATOM 819 C CYS A 53 -4.395 -2.225 9.418 1.00 0.00 C ATOM 820 O CYS A 53 -4.695 -3.338 9.037 1.00 0.00 O ATOM 821 CB CYS A 53 -4.055 -0.344 7.807 1.00 0.00 C ATOM 822 SG CYS A 53 -3.613 1.315 8.377 1.00 0.00 S ATOM 0 H CYS A 53 -3.012 -3.077 7.422 1.00 0.00 H new ATOM 0 HA CYS A 53 -2.710 -0.882 9.400 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -3.767 -0.470 6.763 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.135 -0.482 7.858 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.033 2.195 7.517 1.00 0.00 H new ATOM 827 N THR A 54 -4.949 -1.702 10.478 1.00 0.00 N ATOM 828 CA THR A 54 -5.970 -2.471 11.240 1.00 0.00 C ATOM 829 C THR A 54 -7.344 -2.269 10.598 1.00 0.00 C ATOM 830 O THR A 54 -7.532 -1.403 9.768 1.00 0.00 O ATOM 831 CB THR A 54 -6.005 -1.975 12.687 1.00 0.00 C ATOM 832 OG1 THR A 54 -4.941 -1.059 12.899 1.00 0.00 O ATOM 833 CG2 THR A 54 -5.857 -3.162 13.640 1.00 0.00 C ATOM 0 H THR A 54 -4.738 -0.775 10.848 1.00 0.00 H new ATOM 0 HA THR A 54 -5.714 -3.530 11.225 1.00 0.00 H new ATOM 0 HB THR A 54 -6.956 -1.477 12.877 1.00 0.00 H new ATOM 0 HG1 THR A 54 -5.148 -0.209 12.457 1.00 0.00 H new ATOM 0 HG21 THR A 54 -5.882 -2.807 14.670 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.676 -3.863 13.478 1.00 0.00 H new ATOM 0 HG23 THR A 54 -4.908 -3.663 13.452 1.00 0.00 H new ATOM 841 N ARG A 55 -8.306 -3.068 10.971 1.00 0.00 N ATOM 842 CA ARG A 55 -9.666 -2.926 10.378 1.00 0.00 C ATOM 843 C ARG A 55 -10.214 -1.522 10.644 1.00 0.00 C ATOM 844 O ARG A 55 -10.539 -0.792 9.729 1.00 0.00 O ATOM 845 CB ARG A 55 -10.606 -3.974 10.983 1.00 0.00 C ATOM 846 CG ARG A 55 -10.662 -3.814 12.506 1.00 0.00 C ATOM 847 CD ARG A 55 -11.011 -5.159 13.146 1.00 0.00 C ATOM 848 NE ARG A 55 -9.768 -5.963 13.317 1.00 0.00 N ATOM 849 CZ ARG A 55 -9.793 -7.059 14.025 1.00 0.00 C ATOM 850 NH1 ARG A 55 -10.907 -7.451 14.582 1.00 0.00 N ATOM 851 NH2 ARG A 55 -8.705 -7.764 14.176 1.00 0.00 N ATOM 0 H ARG A 55 -8.209 -3.813 11.661 1.00 0.00 H new ATOM 0 HA ARG A 55 -9.600 -3.080 9.301 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -11.605 -3.865 10.561 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -10.260 -4.975 10.727 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -9.702 -3.459 12.881 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -11.407 -3.066 12.777 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -11.491 -5.001 14.112 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.723 -5.698 12.521 1.00 0.00 H new ATOM 0 HE ARG A 55 -8.898 -5.657 12.881 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.758 -6.901 14.464 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -10.927 -8.308 15.135 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -7.835 -7.458 13.741 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -8.725 -8.621 14.729 1.00 0.00 H new ATOM 865 N GLY A 56 -10.326 -1.137 11.885 1.00 0.00 N ATOM 866 CA GLY A 56 -10.861 0.218 12.192 1.00 0.00 C ATOM 867 C GLY A 56 -9.793 1.272 11.898 1.00 0.00 C ATOM 868 O GLY A 56 -9.809 2.353 12.451 1.00 0.00 O ATOM 0 H GLY A 56 -10.071 -1.700 12.697 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -11.752 0.412 11.594 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -11.161 0.273 13.238 1.00 0.00 H new ATOM 872 N SER A 57 -8.857 0.967 11.039 1.00 0.00 N ATOM 873 CA SER A 57 -7.792 1.957 10.728 1.00 0.00 C ATOM 874 C SER A 57 -8.274 2.888 9.620 1.00 0.00 C ATOM 875 O SER A 57 -7.693 3.927 9.377 1.00 0.00 O ATOM 876 CB SER A 57 -6.530 1.227 10.269 1.00 0.00 C ATOM 877 OG SER A 57 -6.185 0.237 11.229 1.00 0.00 O ATOM 0 H SER A 57 -8.786 0.079 10.543 1.00 0.00 H new ATOM 0 HA SER A 57 -7.566 2.539 11.621 1.00 0.00 H new ATOM 0 HB2 SER A 57 -6.697 0.764 9.296 1.00 0.00 H new ATOM 0 HB3 SER A 57 -5.710 1.935 10.149 1.00 0.00 H new ATOM 0 HG SER A 57 -6.612 0.449 12.085 1.00 0.00 H new ATOM 883 N LEU A 58 -9.330 2.518 8.946 1.00 0.00 N ATOM 884 CA LEU A 58 -9.859 3.374 7.847 1.00 0.00 C ATOM 885 C LEU A 58 -11.379 3.469 7.963 1.00 0.00 C ATOM 886 O LEU A 58 -11.992 2.789 8.763 1.00 0.00 O ATOM 887 CB LEU A 58 -9.505 2.776 6.478 1.00 0.00 C ATOM 888 CG LEU A 58 -8.228 1.933 6.547 1.00 0.00 C ATOM 889 CD1 LEU A 58 -8.011 1.257 5.194 1.00 0.00 C ATOM 890 CD2 LEU A 58 -7.028 2.834 6.855 1.00 0.00 C ATOM 0 H LEU A 58 -9.850 1.656 9.111 1.00 0.00 H new ATOM 0 HA LEU A 58 -9.410 4.363 7.933 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -10.331 2.159 6.125 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -9.374 3.579 5.752 1.00 0.00 H new ATOM 0 HG LEU A 58 -8.327 1.184 7.332 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -7.104 0.653 5.230 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -8.864 0.618 4.966 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -7.910 2.017 4.419 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.122 2.230 6.903 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -6.924 3.582 6.069 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -7.183 3.332 7.812 1.00 0.00 H new ATOM 902 N PHE A 59 -11.986 4.309 7.162 1.00 0.00 N ATOM 903 CA PHE A 59 -13.467 4.465 7.201 1.00 0.00 C ATOM 904 C PHE A 59 -14.060 3.990 5.874 1.00 0.00 C ATOM 905 O PHE A 59 -13.707 4.475 4.818 1.00 0.00 O ATOM 906 CB PHE A 59 -13.818 5.939 7.420 1.00 0.00 C ATOM 907 CG PHE A 59 -13.013 6.482 8.576 1.00 0.00 C ATOM 908 CD1 PHE A 59 -11.678 6.858 8.385 1.00 0.00 C ATOM 909 CD2 PHE A 59 -13.602 6.609 9.840 1.00 0.00 C ATOM 910 CE1 PHE A 59 -10.932 7.361 9.457 1.00 0.00 C ATOM 911 CE2 PHE A 59 -12.856 7.112 10.912 1.00 0.00 C ATOM 912 CZ PHE A 59 -11.521 7.488 10.721 1.00 0.00 C ATOM 0 H PHE A 59 -11.511 4.898 6.477 1.00 0.00 H new ATOM 0 HA PHE A 59 -13.877 3.870 8.017 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -13.609 6.512 6.517 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -14.884 6.044 7.624 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -11.224 6.760 7.410 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -14.632 6.319 9.988 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -9.902 7.651 9.309 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -13.310 7.210 11.887 1.00 0.00 H new ATOM 0 HZ PHE A 59 -10.946 7.876 11.548 1.00 0.00 H new ATOM 922 N MET A 60 -14.951 3.040 5.918 1.00 0.00 N ATOM 923 CA MET A 60 -15.559 2.527 4.658 1.00 0.00 C ATOM 924 C MET A 60 -16.739 3.416 4.256 1.00 0.00 C ATOM 925 O MET A 60 -17.469 3.914 5.090 1.00 0.00 O ATOM 926 CB MET A 60 -16.052 1.096 4.876 1.00 0.00 C ATOM 927 CG MET A 60 -14.869 0.199 5.246 1.00 0.00 C ATOM 928 SD MET A 60 -14.456 -0.864 3.840 1.00 0.00 S ATOM 929 CE MET A 60 -13.423 -2.045 4.743 1.00 0.00 C ATOM 0 H MET A 60 -15.285 2.596 6.773 1.00 0.00 H new ATOM 0 HA MET A 60 -14.811 2.539 3.865 1.00 0.00 H new ATOM 0 HB2 MET A 60 -16.800 1.075 5.669 1.00 0.00 H new ATOM 0 HB3 MET A 60 -16.535 0.725 3.972 1.00 0.00 H new ATOM 0 HG2 MET A 60 -14.008 0.809 5.520 1.00 0.00 H new ATOM 0 HG3 MET A 60 -15.118 -0.410 6.115 1.00 0.00 H new ATOM 0 HE1 MET A 60 -12.940 -2.720 4.037 1.00 0.00 H new ATOM 0 HE2 MET A 60 -12.663 -1.506 5.308 1.00 0.00 H new ATOM 0 HE3 MET A 60 -14.044 -2.621 5.429 1.00 0.00 H new ATOM 939 N CYS A 61 -16.930 3.614 2.981 1.00 0.00 N ATOM 940 CA CYS A 61 -18.062 4.464 2.515 1.00 0.00 C ATOM 941 C CYS A 61 -19.361 3.657 2.585 1.00 0.00 C ATOM 942 O CYS A 61 -19.374 2.471 2.326 1.00 0.00 O ATOM 943 CB CYS A 61 -17.806 4.897 1.071 1.00 0.00 C ATOM 944 SG CYS A 61 -19.263 5.760 0.430 1.00 0.00 S ATOM 0 H CYS A 61 -16.349 3.223 2.239 1.00 0.00 H new ATOM 0 HA CYS A 61 -18.147 5.346 3.150 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -16.934 5.550 1.025 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -17.585 4.027 0.453 1.00 0.00 H new ATOM 0 HG CYS A 61 -19.468 5.407 -0.804 1.00 0.00 H new ATOM 1051 N ARG A 69 -13.737 3.383 -2.257 1.00 0.00 N ATOM 1052 CA ARG A 69 -12.699 2.762 -1.388 1.00 0.00 C ATOM 1053 C ARG A 69 -12.791 3.308 0.044 1.00 0.00 C ATOM 1054 O ARG A 69 -13.731 3.985 0.410 1.00 0.00 O ATOM 1055 CB ARG A 69 -11.320 3.100 -1.948 1.00 0.00 C ATOM 1056 CG ARG A 69 -11.273 4.577 -2.346 1.00 0.00 C ATOM 1057 CD ARG A 69 -9.821 4.992 -2.600 1.00 0.00 C ATOM 1058 NE ARG A 69 -9.735 5.734 -3.890 1.00 0.00 N ATOM 1059 CZ ARG A 69 -10.404 6.843 -4.051 1.00 0.00 C ATOM 1060 NH1 ARG A 69 -11.149 7.302 -3.085 1.00 0.00 N ATOM 1061 NH2 ARG A 69 -10.327 7.492 -5.181 1.00 0.00 N ATOM 0 HA ARG A 69 -12.858 1.684 -1.369 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -10.553 2.890 -1.203 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -11.105 2.473 -2.813 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -11.872 4.742 -3.242 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -11.705 5.191 -1.556 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -9.462 5.618 -1.783 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -9.180 4.111 -2.631 1.00 0.00 H new ATOM 0 HE ARG A 69 -9.153 5.375 -4.647 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -11.209 6.794 -2.202 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -11.671 8.169 -3.212 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -9.744 7.132 -5.937 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -10.849 8.359 -5.308 1.00 0.00 H new ATOM 1075 N THR A 70 -11.801 3.014 0.848 1.00 0.00 N ATOM 1076 CA THR A 70 -11.784 3.499 2.259 1.00 0.00 C ATOM 1077 C THR A 70 -11.096 4.866 2.319 1.00 0.00 C ATOM 1078 O THR A 70 -10.757 5.448 1.308 1.00 0.00 O ATOM 1079 CB THR A 70 -10.989 2.512 3.118 1.00 0.00 C ATOM 1080 OG1 THR A 70 -10.321 1.586 2.273 1.00 0.00 O ATOM 1081 CG2 THR A 70 -11.928 1.757 4.058 1.00 0.00 C ATOM 0 H THR A 70 -10.993 2.451 0.582 1.00 0.00 H new ATOM 0 HA THR A 70 -12.806 3.581 2.628 1.00 0.00 H new ATOM 0 HB THR A 70 -10.260 3.063 3.712 1.00 0.00 H new ATOM 0 HG1 THR A 70 -9.942 0.863 2.815 1.00 0.00 H new ATOM 0 HG21 THR A 70 -11.352 1.058 4.664 1.00 0.00 H new ATOM 0 HG22 THR A 70 -12.438 2.466 4.709 1.00 0.00 H new ATOM 0 HG23 THR A 70 -12.665 1.207 3.472 1.00 0.00 H new ATOM 1089 N TYR A 71 -10.878 5.379 3.502 1.00 0.00 N ATOM 1090 CA TYR A 71 -10.205 6.698 3.638 1.00 0.00 C ATOM 1091 C TYR A 71 -9.532 6.765 5.009 1.00 0.00 C ATOM 1092 O TYR A 71 -9.706 5.888 5.829 1.00 0.00 O ATOM 1093 CB TYR A 71 -11.235 7.813 3.496 1.00 0.00 C ATOM 1094 CG TYR A 71 -11.967 7.634 2.187 1.00 0.00 C ATOM 1095 CD1 TYR A 71 -11.471 8.233 1.022 1.00 0.00 C ATOM 1096 CD2 TYR A 71 -13.131 6.859 2.132 1.00 0.00 C ATOM 1097 CE1 TYR A 71 -12.139 8.057 -0.195 1.00 0.00 C ATOM 1098 CE2 TYR A 71 -13.799 6.684 0.915 1.00 0.00 C ATOM 1099 CZ TYR A 71 -13.303 7.283 -0.248 1.00 0.00 C ATOM 1100 OH TYR A 71 -13.963 7.108 -1.448 1.00 0.00 O ATOM 0 H TYR A 71 -11.140 4.936 4.383 1.00 0.00 H new ATOM 0 HA TYR A 71 -9.453 6.820 2.859 1.00 0.00 H new ATOM 0 HB2 TYR A 71 -11.938 7.786 4.329 1.00 0.00 H new ATOM 0 HB3 TYR A 71 -10.745 8.786 3.524 1.00 0.00 H new ATOM 0 HD1 TYR A 71 -10.573 8.831 1.063 1.00 0.00 H new ATOM 0 HD2 TYR A 71 -13.514 6.396 3.029 1.00 0.00 H new ATOM 0 HE1 TYR A 71 -11.756 8.519 -1.093 1.00 0.00 H new ATOM 0 HE2 TYR A 71 -14.698 6.086 0.873 1.00 0.00 H new ATOM 0 HH TYR A 71 -14.598 6.366 -1.367 1.00 0.00 H new ATOM 1110 N LEU A 72 -8.741 7.778 5.252 1.00 0.00 N ATOM 1111 CA LEU A 72 -8.025 7.874 6.558 1.00 0.00 C ATOM 1112 C LEU A 72 -8.636 8.964 7.437 1.00 0.00 C ATOM 1113 O LEU A 72 -8.212 9.171 8.556 1.00 0.00 O ATOM 1114 CB LEU A 72 -6.545 8.205 6.319 1.00 0.00 C ATOM 1115 CG LEU A 72 -6.252 8.288 4.818 1.00 0.00 C ATOM 1116 CD1 LEU A 72 -4.797 8.717 4.610 1.00 0.00 C ATOM 1117 CD2 LEU A 72 -6.469 6.916 4.174 1.00 0.00 C ATOM 0 H LEU A 72 -8.560 8.543 4.602 1.00 0.00 H new ATOM 0 HA LEU A 72 -8.119 6.913 7.064 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -6.296 9.152 6.798 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -5.916 7.441 6.777 1.00 0.00 H new ATOM 0 HG LEU A 72 -6.922 9.015 4.358 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -4.584 8.777 3.543 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -4.637 9.693 5.068 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -4.133 7.986 5.072 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -6.260 6.978 3.106 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -5.800 6.189 4.633 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -7.502 6.603 4.324 1.00 0.00 H new ATOM 1129 N SER A 73 -9.620 9.670 6.957 1.00 0.00 N ATOM 1130 CA SER A 73 -10.217 10.740 7.804 1.00 0.00 C ATOM 1131 C SER A 73 -11.605 11.108 7.289 1.00 0.00 C ATOM 1132 O SER A 73 -11.810 11.286 6.104 1.00 0.00 O ATOM 1133 CB SER A 73 -9.317 11.976 7.768 1.00 0.00 C ATOM 1134 OG SER A 73 -9.782 12.865 6.761 1.00 0.00 O ATOM 0 H SER A 73 -10.032 9.557 6.031 1.00 0.00 H new ATOM 0 HA SER A 73 -10.304 10.376 8.828 1.00 0.00 H new ATOM 0 HB2 SER A 73 -9.322 12.472 8.738 1.00 0.00 H new ATOM 0 HB3 SER A 73 -8.287 11.684 7.565 1.00 0.00 H new ATOM 0 HG SER A 73 -9.063 13.482 6.512 1.00 0.00 H new ATOM 1140 N GLN A 74 -12.556 11.224 8.178 1.00 0.00 N ATOM 1141 CA GLN A 74 -13.940 11.585 7.761 1.00 0.00 C ATOM 1142 C GLN A 74 -13.878 12.702 6.718 1.00 0.00 C ATOM 1143 O GLN A 74 -14.730 12.816 5.866 1.00 0.00 O ATOM 1144 CB GLN A 74 -14.727 12.073 8.981 1.00 0.00 C ATOM 1145 CG GLN A 74 -15.958 11.187 9.184 1.00 0.00 C ATOM 1146 CD GLN A 74 -15.512 9.768 9.541 1.00 0.00 C ATOM 1147 OE1 GLN A 74 -15.432 8.866 8.601 1.00 0.00 O flip ATOM 1148 NE2 GLN A 74 -15.236 9.476 10.687 1.00 0.00 N flip ATOM 0 H GLN A 74 -12.431 11.083 9.180 1.00 0.00 H new ATOM 0 HA GLN A 74 -14.433 10.712 7.334 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -14.096 12.045 9.869 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -15.032 13.110 8.839 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -16.585 11.593 9.978 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -16.562 11.172 8.277 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -15.298 10.181 11.422 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -14.942 8.526 10.915 1.00 0.00 H new ATOM 1157 N ARG A 75 -12.872 13.529 6.789 1.00 0.00 N ATOM 1158 CA ARG A 75 -12.745 14.648 5.813 1.00 0.00 C ATOM 1159 C ARG A 75 -12.515 14.102 4.401 1.00 0.00 C ATOM 1160 O ARG A 75 -12.969 14.669 3.426 1.00 0.00 O ATOM 1161 CB ARG A 75 -11.553 15.518 6.214 1.00 0.00 C ATOM 1162 CG ARG A 75 -11.534 16.790 5.364 1.00 0.00 C ATOM 1163 CD ARG A 75 -10.100 17.088 4.926 1.00 0.00 C ATOM 1164 NE ARG A 75 -10.015 18.489 4.424 1.00 0.00 N ATOM 1165 CZ ARG A 75 -9.001 18.859 3.691 1.00 0.00 C ATOM 1166 NH1 ARG A 75 -8.060 18.004 3.398 1.00 0.00 N ATOM 1167 NH2 ARG A 75 -8.928 20.087 3.252 1.00 0.00 N ATOM 0 H ARG A 75 -12.128 13.478 7.485 1.00 0.00 H new ATOM 0 HA ARG A 75 -13.664 15.234 5.818 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -11.618 15.776 7.271 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -10.624 14.964 6.078 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -12.174 16.666 4.491 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -11.933 17.628 5.935 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -9.416 16.948 5.763 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -9.795 16.391 4.145 1.00 0.00 H new ATOM 0 HE ARG A 75 -10.750 19.158 4.654 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -8.117 17.045 3.742 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -7.268 18.294 2.825 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -9.663 20.755 3.482 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -8.136 20.377 2.679 1.00 0.00 H new ATOM 1181 N ASP A 76 -11.816 13.013 4.279 1.00 0.00 N ATOM 1182 CA ASP A 76 -11.561 12.446 2.929 1.00 0.00 C ATOM 1183 C ASP A 76 -12.759 11.597 2.534 1.00 0.00 C ATOM 1184 O ASP A 76 -13.166 11.551 1.388 1.00 0.00 O ATOM 1185 CB ASP A 76 -10.300 11.581 2.964 1.00 0.00 C ATOM 1186 CG ASP A 76 -9.064 12.475 2.849 1.00 0.00 C ATOM 1187 OD1 ASP A 76 -9.203 13.672 3.038 1.00 0.00 O ATOM 1188 OD2 ASP A 76 -8.000 11.948 2.574 1.00 0.00 O ATOM 0 H ASP A 76 -11.410 12.490 5.055 1.00 0.00 H new ATOM 0 HA ASP A 76 -11.415 13.247 2.204 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -10.264 11.010 3.892 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -10.318 10.860 2.146 1.00 0.00 H new ATOM 1193 N LEU A 77 -13.340 10.943 3.490 1.00 0.00 N ATOM 1194 CA LEU A 77 -14.526 10.108 3.207 1.00 0.00 C ATOM 1195 C LEU A 77 -15.710 11.034 3.026 1.00 0.00 C ATOM 1196 O LEU A 77 -16.605 10.768 2.255 1.00 0.00 O ATOM 1197 CB LEU A 77 -14.767 9.157 4.382 1.00 0.00 C ATOM 1198 CG LEU A 77 -16.252 8.769 4.469 1.00 0.00 C ATOM 1199 CD1 LEU A 77 -16.375 7.423 5.180 1.00 0.00 C ATOM 1200 CD2 LEU A 77 -17.055 9.823 5.254 1.00 0.00 C ATOM 0 H LEU A 77 -13.040 10.952 4.465 1.00 0.00 H new ATOM 0 HA LEU A 77 -14.379 9.512 2.306 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -14.158 8.261 4.262 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -14.455 9.633 5.312 1.00 0.00 H new ATOM 0 HG LEU A 77 -16.653 8.708 3.457 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -17.426 7.141 5.246 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -15.830 6.664 4.619 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -15.957 7.502 6.184 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -18.102 9.523 5.300 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -16.656 9.905 6.265 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -16.976 10.788 4.753 1.00 0.00 H new ATOM 1212 N GLN A 78 -15.710 12.142 3.709 1.00 0.00 N ATOM 1213 CA GLN A 78 -16.832 13.085 3.531 1.00 0.00 C ATOM 1214 C GLN A 78 -16.628 13.739 2.181 1.00 0.00 C ATOM 1215 O GLN A 78 -17.561 14.036 1.451 1.00 0.00 O ATOM 1216 CB GLN A 78 -16.841 14.142 4.640 1.00 0.00 C ATOM 1217 CG GLN A 78 -18.069 15.043 4.476 1.00 0.00 C ATOM 1218 CD GLN A 78 -19.341 14.229 4.731 1.00 0.00 C ATOM 1219 OE1 GLN A 78 -19.909 13.590 3.742 1.00 0.00 O flip ATOM 1220 NE2 GLN A 78 -19.824 14.172 5.844 1.00 0.00 N flip ATOM 0 H GLN A 78 -14.990 12.428 4.373 1.00 0.00 H new ATOM 0 HA GLN A 78 -17.789 12.565 3.582 1.00 0.00 H new ATOM 0 HB2 GLN A 78 -16.859 13.659 5.617 1.00 0.00 H new ATOM 0 HB3 GLN A 78 -15.930 14.739 4.596 1.00 0.00 H new ATOM 0 HG2 GLN A 78 -18.015 15.879 5.173 1.00 0.00 H new ATOM 0 HG3 GLN A 78 -18.091 15.466 3.472 1.00 0.00 H new ATOM 0 HE21 GLN A 78 -19.383 14.670 6.617 1.00 0.00 H new ATOM 0 HE22 GLN A 78 -20.671 13.627 6.005 1.00 0.00 H new ATOM 1229 N ALA A 79 -15.392 13.927 1.831 1.00 0.00 N ATOM 1230 CA ALA A 79 -15.082 14.522 0.519 1.00 0.00 C ATOM 1231 C ALA A 79 -15.373 13.477 -0.545 1.00 0.00 C ATOM 1232 O ALA A 79 -15.555 13.792 -1.704 1.00 0.00 O ATOM 1233 CB ALA A 79 -13.607 14.924 0.464 1.00 0.00 C ATOM 0 H ALA A 79 -14.582 13.691 2.404 1.00 0.00 H new ATOM 0 HA ALA A 79 -15.687 15.413 0.353 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -13.386 15.363 -0.509 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -13.399 15.653 1.247 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -12.984 14.043 0.615 1.00 0.00 H new ATOM 1239 N HIS A 80 -15.431 12.224 -0.167 1.00 0.00 N ATOM 1240 CA HIS A 80 -15.719 11.185 -1.191 1.00 0.00 C ATOM 1241 C HIS A 80 -17.188 11.293 -1.578 1.00 0.00 C ATOM 1242 O HIS A 80 -17.536 11.395 -2.738 1.00 0.00 O ATOM 1243 CB HIS A 80 -15.419 9.795 -0.640 1.00 0.00 C ATOM 1244 CG HIS A 80 -16.193 8.773 -1.422 1.00 0.00 C ATOM 1245 ND1 HIS A 80 -16.111 8.674 -2.803 1.00 0.00 N ATOM 1246 CD2 HIS A 80 -17.071 7.799 -1.028 1.00 0.00 C ATOM 1247 CE1 HIS A 80 -16.922 7.670 -3.184 1.00 0.00 C ATOM 1248 NE2 HIS A 80 -17.531 7.103 -2.140 1.00 0.00 N ATOM 0 H HIS A 80 -15.294 11.885 0.785 1.00 0.00 H new ATOM 0 HA HIS A 80 -15.088 11.341 -2.066 1.00 0.00 H new ATOM 0 HB2 HIS A 80 -14.351 9.588 -0.706 1.00 0.00 H new ATOM 0 HB3 HIS A 80 -15.689 9.743 0.415 1.00 0.00 H new ATOM 0 HD2 HIS A 80 -17.362 7.601 -0.007 1.00 0.00 H new ATOM 0 HE1 HIS A 80 -17.063 7.361 -4.209 1.00 0.00 H new ATOM 0 HE2 HIS A 80 -18.192 6.326 -2.155 1.00 0.00 H new ATOM 1256 N ILE A 81 -18.049 11.294 -0.605 1.00 0.00 N ATOM 1257 CA ILE A 81 -19.504 11.422 -0.891 1.00 0.00 C ATOM 1258 C ILE A 81 -19.745 12.626 -1.785 1.00 0.00 C ATOM 1259 O ILE A 81 -20.389 12.536 -2.805 1.00 0.00 O ATOM 1260 CB ILE A 81 -20.274 11.669 0.406 1.00 0.00 C ATOM 1261 CG1 ILE A 81 -19.562 11.027 1.586 1.00 0.00 C ATOM 1262 CG2 ILE A 81 -21.689 11.115 0.297 1.00 0.00 C ATOM 1263 CD1 ILE A 81 -19.233 9.566 1.288 1.00 0.00 C ATOM 0 H ILE A 81 -17.808 11.211 0.383 1.00 0.00 H new ATOM 0 HA ILE A 81 -19.838 10.502 -1.370 1.00 0.00 H new ATOM 0 HB ILE A 81 -20.323 12.746 0.570 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -18.645 11.574 1.805 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -20.191 11.090 2.474 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -22.224 11.299 1.228 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -22.210 11.607 -0.524 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -21.646 10.042 0.109 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -18.724 9.126 2.145 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -20.155 9.018 1.093 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -18.585 9.510 0.413 1.00 0.00 H new ATOM 1275 N ASN A 82 -19.255 13.763 -1.388 1.00 0.00 N ATOM 1276 CA ASN A 82 -19.487 14.988 -2.191 1.00 0.00 C ATOM 1277 C ASN A 82 -18.721 14.907 -3.500 1.00 0.00 C ATOM 1278 O ASN A 82 -19.005 15.631 -4.434 1.00 0.00 O ATOM 1279 CB ASN A 82 -19.013 16.210 -1.400 1.00 0.00 C ATOM 1280 CG ASN A 82 -19.360 16.029 0.078 1.00 0.00 C ATOM 1281 OD1 ASN A 82 -18.487 16.366 0.987 1.00 0.00 O flip ATOM 1282 ND2 ASN A 82 -20.437 15.574 0.410 1.00 0.00 N flip ATOM 0 H ASN A 82 -18.703 13.896 -0.541 1.00 0.00 H new ATOM 0 HA ASN A 82 -20.552 15.077 -2.406 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -17.937 16.338 -1.519 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -19.486 17.113 -1.787 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -21.120 15.310 -0.300 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -20.658 15.456 1.399 1.00 0.00 H new ATOM 1289 N HIS A 83 -17.734 14.060 -3.580 1.00 0.00 N ATOM 1290 CA HIS A 83 -16.955 13.992 -4.837 1.00 0.00 C ATOM 1291 C HIS A 83 -17.582 13.030 -5.850 1.00 0.00 C ATOM 1292 O HIS A 83 -17.373 13.187 -7.037 1.00 0.00 O ATOM 1293 CB HIS A 83 -15.526 13.544 -4.541 1.00 0.00 C ATOM 1294 CG HIS A 83 -14.736 14.707 -4.010 1.00 0.00 C ATOM 1295 ND1 HIS A 83 -15.114 15.841 -3.332 1.00 0.00 N flip ATOM 1296 CD2 HIS A 83 -13.358 14.792 -4.151 1.00 0.00 C flip ATOM 1297 CE1 HIS A 83 -13.992 16.613 -3.059 1.00 0.00 C flip ATOM 1298 NE2 HIS A 83 -12.960 15.941 -3.572 1.00 0.00 N flip ATOM 0 H HIS A 83 -17.439 13.423 -2.840 1.00 0.00 H new ATOM 0 HA HIS A 83 -16.955 14.991 -5.272 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -15.531 12.732 -3.814 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -15.060 13.157 -5.447 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -12.721 14.068 -4.637 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -13.961 17.560 -2.540 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -11.991 16.258 -3.531 1.00 0.00 H new ATOM 1307 N ARG A 84 -18.294 12.012 -5.413 1.00 0.00 N ATOM 1308 CA ARG A 84 -18.852 11.033 -6.401 1.00 0.00 C ATOM 1309 C ARG A 84 -20.350 10.784 -6.196 1.00 0.00 C ATOM 1310 O ARG A 84 -21.032 10.371 -7.113 1.00 0.00 O ATOM 1311 CB ARG A 84 -18.101 9.695 -6.279 1.00 0.00 C ATOM 1312 CG ARG A 84 -16.607 9.922 -5.979 1.00 0.00 C ATOM 1313 CD ARG A 84 -15.882 10.343 -7.259 1.00 0.00 C ATOM 1314 NE ARG A 84 -15.824 9.189 -8.199 1.00 0.00 N ATOM 1315 CZ ARG A 84 -15.634 9.394 -9.474 1.00 0.00 C ATOM 1316 NH1 ARG A 84 -15.493 10.611 -9.925 1.00 0.00 N ATOM 1317 NH2 ARG A 84 -15.584 8.383 -10.298 1.00 0.00 N ATOM 0 H ARG A 84 -18.508 11.821 -4.434 1.00 0.00 H new ATOM 0 HA ARG A 84 -18.719 11.464 -7.393 1.00 0.00 H new ATOM 0 HB2 ARG A 84 -18.547 9.095 -5.486 1.00 0.00 H new ATOM 0 HB3 ARG A 84 -18.207 9.129 -7.205 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -16.492 10.691 -5.215 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -16.163 9.009 -5.582 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -16.402 11.180 -7.725 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -14.874 10.685 -7.023 1.00 0.00 H new ATOM 0 HE ARG A 84 -15.933 8.238 -7.846 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -15.531 11.401 -9.281 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -15.344 10.772 -10.921 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -15.693 7.432 -9.946 1.00 0.00 H new ATOM 0 HH22 ARG A 84 -15.436 8.544 -11.294 1.00 0.00 H new ATOM 1331 N HIS A 85 -20.867 11.012 -5.022 1.00 0.00 N ATOM 1332 CA HIS A 85 -22.319 10.763 -4.786 1.00 0.00 C ATOM 1333 C HIS A 85 -23.057 12.093 -4.749 1.00 0.00 C ATOM 1334 O HIS A 85 -24.079 12.271 -5.383 1.00 0.00 O ATOM 1335 CB HIS A 85 -22.489 10.038 -3.451 1.00 0.00 C ATOM 1336 CG HIS A 85 -21.496 8.910 -3.370 1.00 0.00 C ATOM 1337 ND1 HIS A 85 -21.889 7.587 -3.253 1.00 0.00 N ATOM 1338 CD2 HIS A 85 -20.123 8.894 -3.389 1.00 0.00 C ATOM 1339 CE1 HIS A 85 -20.774 6.835 -3.206 1.00 0.00 C ATOM 1340 NE2 HIS A 85 -19.669 7.581 -3.284 1.00 0.00 N ATOM 0 H HIS A 85 -20.349 11.360 -4.215 1.00 0.00 H new ATOM 0 HA HIS A 85 -22.728 10.148 -5.588 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -22.337 10.732 -2.625 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -23.504 9.652 -3.360 1.00 0.00 H new ATOM 0 HD1 HIS A 85 -22.849 7.245 -3.210 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -19.491 9.766 -3.473 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -20.773 5.759 -3.116 1.00 0.00 H new