USER MOD reduce.3.24.130724 H: found=0, std=0, add=575, rem=0, adj=24 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 -120:sc= -1.42 USER MOD Set 1.2: A 80 HIS : no HE2:sc= -4 K(o=-8.3,f=-11!) USER MOD Set 1.3: A 85 HIS : no HD1:sc= -2.88! C(o=-8.3!,f=-20!) USER MOD Set 2.1: A 53 CYS SG : rot 160:sc= 0.551 USER MOD Set 2.2: A 57 SER OG : rot -144:sc= 0.727 USER MOD Set 3.1: A 39 MET CE :methyl 148:sc= -0.46 (180deg=-1.06) USER MOD Set 3.2: A 44 SER OG : rot 180:sc= -0.308 USER MOD Set 4.1: A 20 CYS SG : rot -84:sc= -1.21! USER MOD Set 4.2: A 22 HIS : no HE2:sc= -4.25! C(o=-7.9!,f=-36!) USER MOD Set 4.3: A 40 CYS SG : rot 26:sc= 1.74 USER MOD Set 4.4: A 43 CYS SG : rot 169:sc= -4.19! USER MOD Set 5.1: A 4 CYS SG : rot 170:sc= -1.35! USER MOD Set 5.2: A 7 CYS SG : rot 128:sc= -2.39! USER MOD Set 5.3: A 25 CYS SG : rot 133:sc= -3.51! USER MOD Set 5.4: A 28 CYS SG : rot 172:sc= -0.733! 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 USER MOD Single : A 17 MET CE :methyl -170:sc= -3.01! (180deg=-3.68!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.998 X(o=-1,f=-1.4) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 54 THR OG1 : rot 180:sc= -0.232 USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 70 THR OG1 : rot -83:sc= 0.125 USER MOD Single : A 71 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 GLN :FLIP amide:sc=-0.00138 F(o=-0.51,f=-0.0014) USER MOD Single : A 78 GLN : amide:sc= -0.84 X(o=-0.84,f=-0.45) USER MOD Single : A 82 ASN :FLIP amide:sc= -1.55 F(o=-3.1,f=-1.5) USER MOD Single : A 83 HIS :FLIP no HD1:sc= -2.9! C(o=-3.6!,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 3 -13.613 -9.455 4.691 1.00 0.00 N ATOM 38 CA PHE A 3 -13.410 -10.471 3.623 1.00 0.00 C ATOM 39 C PHE A 3 -12.778 -9.794 2.405 1.00 0.00 C ATOM 40 O PHE A 3 -13.417 -9.027 1.713 1.00 0.00 O ATOM 41 CB PHE A 3 -14.761 -11.075 3.228 1.00 0.00 C ATOM 42 CG PHE A 3 -15.193 -12.071 4.278 1.00 0.00 C ATOM 43 CD1 PHE A 3 -15.940 -11.646 5.383 1.00 0.00 C ATOM 44 CD2 PHE A 3 -14.845 -13.421 4.146 1.00 0.00 C ATOM 45 CE1 PHE A 3 -16.340 -12.570 6.356 1.00 0.00 C ATOM 46 CE2 PHE A 3 -15.245 -14.345 5.119 1.00 0.00 C ATOM 47 CZ PHE A 3 -15.992 -13.919 6.224 1.00 0.00 C ATOM 0 HA PHE A 3 -12.755 -11.262 3.987 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -15.508 -10.288 3.129 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -14.683 -11.565 2.257 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -16.208 -10.605 5.485 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -14.268 -13.749 3.294 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -16.917 -12.242 7.208 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -14.977 -15.386 5.017 1.00 0.00 H new ATOM 0 HZ PHE A 3 -16.300 -14.632 6.975 1.00 0.00 H new ATOM 57 N CYS A 4 -11.523 -10.057 2.143 1.00 0.00 N ATOM 58 CA CYS A 4 -10.855 -9.415 0.976 1.00 0.00 C ATOM 59 C CYS A 4 -11.766 -9.504 -0.247 1.00 0.00 C ATOM 60 O CYS A 4 -12.504 -10.453 -0.417 1.00 0.00 O ATOM 61 CB CYS A 4 -9.535 -10.130 0.683 1.00 0.00 C ATOM 62 SG CYS A 4 -8.562 -9.140 -0.476 1.00 0.00 S ATOM 0 H CYS A 4 -10.935 -10.688 2.687 1.00 0.00 H new ATOM 0 HA CYS A 4 -10.656 -8.368 1.205 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.977 -10.281 1.607 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.728 -11.117 0.263 1.00 0.00 H new ATOM 0 HG CYS A 4 -7.358 -9.625 -0.557 1.00 0.00 H new ATOM 67 N ASP A 5 -11.728 -8.514 -1.093 1.00 0.00 N ATOM 68 CA ASP A 5 -12.601 -8.533 -2.297 1.00 0.00 C ATOM 69 C ASP A 5 -11.915 -9.297 -3.431 1.00 0.00 C ATOM 70 O ASP A 5 -12.566 -9.852 -4.293 1.00 0.00 O ATOM 71 CB ASP A 5 -12.877 -7.096 -2.747 1.00 0.00 C ATOM 72 CG ASP A 5 -12.787 -6.157 -1.543 1.00 0.00 C ATOM 73 OD1 ASP A 5 -13.531 -6.363 -0.599 1.00 0.00 O ATOM 74 OD2 ASP A 5 -11.974 -5.248 -1.586 1.00 0.00 O ATOM 0 H ASP A 5 -11.130 -7.693 -1.002 1.00 0.00 H new ATOM 0 HA ASP A 5 -13.539 -9.029 -2.049 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.157 -6.798 -3.509 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -13.866 -7.029 -3.200 1.00 0.00 H new ATOM 79 N LYS A 6 -10.607 -9.324 -3.449 1.00 0.00 N ATOM 80 CA LYS A 6 -9.904 -10.047 -4.542 1.00 0.00 C ATOM 81 C LYS A 6 -9.634 -11.490 -4.127 1.00 0.00 C ATOM 82 O LYS A 6 -9.823 -12.412 -4.896 1.00 0.00 O ATOM 83 CB LYS A 6 -8.579 -9.346 -4.843 1.00 0.00 C ATOM 84 CG LYS A 6 -8.706 -8.543 -6.139 1.00 0.00 C ATOM 85 CD LYS A 6 -8.658 -9.493 -7.337 1.00 0.00 C ATOM 86 CE LYS A 6 -9.720 -9.080 -8.359 1.00 0.00 C ATOM 87 NZ LYS A 6 -9.536 -9.866 -9.611 1.00 0.00 N ATOM 0 H LYS A 6 -10.002 -8.879 -2.758 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.532 -10.046 -5.433 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.310 -8.685 -4.019 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.780 -10.081 -4.936 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.642 -7.984 -6.142 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.899 -7.814 -6.208 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.669 -9.469 -7.794 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.833 -10.518 -7.009 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.717 -9.251 -7.953 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.641 -8.014 -8.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.257 -9.586 -10.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.590 -9.682 -10.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.632 -10.880 -9.402 1.00 0.00 H new ATOM 101 N CYS A 7 -9.179 -11.698 -2.926 1.00 0.00 N ATOM 102 CA CYS A 7 -8.883 -13.085 -2.478 1.00 0.00 C ATOM 103 C CYS A 7 -10.136 -13.729 -1.877 1.00 0.00 C ATOM 104 O CYS A 7 -10.291 -14.934 -1.896 1.00 0.00 O ATOM 105 CB CYS A 7 -7.774 -13.052 -1.427 1.00 0.00 C ATOM 106 SG CYS A 7 -6.443 -11.962 -1.991 1.00 0.00 S ATOM 0 H CYS A 7 -8.999 -10.969 -2.235 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.562 -13.674 -3.337 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.170 -12.698 -0.475 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.388 -14.057 -1.258 1.00 0.00 H new ATOM 0 HG CYS A 7 -6.178 -11.087 -1.067 1.00 0.00 H new ATOM 111 N GLY A 8 -11.031 -12.944 -1.345 1.00 0.00 N ATOM 112 CA GLY A 8 -12.266 -13.526 -0.747 1.00 0.00 C ATOM 113 C GLY A 8 -11.929 -14.176 0.597 1.00 0.00 C ATOM 114 O GLY A 8 -12.732 -14.885 1.171 1.00 0.00 O ATOM 0 H GLY A 8 -10.962 -11.927 -1.298 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.016 -12.748 -0.608 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -12.695 -14.266 -1.423 1.00 0.00 H new ATOM 118 N LEU A 9 -10.749 -13.934 1.104 1.00 0.00 N ATOM 119 CA LEU A 9 -10.349 -14.527 2.414 1.00 0.00 C ATOM 120 C LEU A 9 -10.466 -13.454 3.500 1.00 0.00 C ATOM 121 O LEU A 9 -10.449 -12.275 3.208 1.00 0.00 O ATOM 122 CB LEU A 9 -8.898 -15.009 2.326 1.00 0.00 C ATOM 123 CG LEU A 9 -8.872 -16.517 2.073 1.00 0.00 C ATOM 124 CD1 LEU A 9 -9.608 -16.829 0.768 1.00 0.00 C ATOM 125 CD2 LEU A 9 -7.421 -16.990 1.962 1.00 0.00 C ATOM 0 H LEU A 9 -10.040 -13.347 0.664 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.997 -15.369 2.657 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.379 -14.486 1.523 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.370 -14.776 3.251 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.362 -17.032 2.900 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.589 -17.904 0.588 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.642 -16.492 0.844 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.118 -16.314 -0.058 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.401 -18.065 1.782 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.932 -16.474 1.135 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.894 -16.768 2.890 1.00 0.00 H new ATOM 137 N PRO A 10 -10.588 -13.847 4.743 1.00 0.00 N ATOM 138 CA PRO A 10 -10.710 -12.879 5.867 1.00 0.00 C ATOM 139 C PRO A 10 -9.434 -12.062 6.064 1.00 0.00 C ATOM 140 O PRO A 10 -8.426 -12.544 6.541 1.00 0.00 O ATOM 141 CB PRO A 10 -11.008 -13.739 7.087 1.00 0.00 C ATOM 142 CG PRO A 10 -10.535 -15.114 6.738 1.00 0.00 C ATOM 143 CD PRO A 10 -10.620 -15.239 5.215 1.00 0.00 C ATOM 0 HA PRO A 10 -11.491 -12.142 5.677 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.492 -13.360 7.969 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -12.074 -13.738 7.316 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.512 -15.270 7.082 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.153 -15.870 7.223 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.786 -15.816 4.814 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -11.535 -15.745 4.906 1.00 0.00 H new ATOM 151 N ILE A 11 -9.492 -10.826 5.678 1.00 0.00 N ATOM 152 CA ILE A 11 -8.321 -9.914 5.795 1.00 0.00 C ATOM 153 C ILE A 11 -7.793 -9.886 7.231 1.00 0.00 C ATOM 154 O ILE A 11 -8.363 -9.256 8.100 1.00 0.00 O ATOM 155 CB ILE A 11 -8.782 -8.513 5.381 1.00 0.00 C ATOM 156 CG1 ILE A 11 -9.140 -8.534 3.898 1.00 0.00 C ATOM 157 CG2 ILE A 11 -7.674 -7.484 5.605 1.00 0.00 C ATOM 158 CD1 ILE A 11 -9.972 -7.297 3.558 1.00 0.00 C ATOM 0 H ILE A 11 -10.323 -10.394 5.275 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.512 -10.263 5.153 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.645 -8.235 5.986 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.233 -8.553 3.294 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.700 -9.439 3.661 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.027 -6.498 5.303 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.403 -7.465 6.661 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.801 -7.754 5.011 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -10.228 -7.311 2.499 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.886 -7.298 4.153 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.396 -6.399 3.780 1.00 0.00 H new ATOM 170 N LYS A 12 -6.686 -10.532 7.477 1.00 0.00 N ATOM 171 CA LYS A 12 -6.103 -10.502 8.845 1.00 0.00 C ATOM 172 C LYS A 12 -5.536 -9.102 9.067 1.00 0.00 C ATOM 173 O LYS A 12 -5.618 -8.540 10.142 1.00 0.00 O ATOM 174 CB LYS A 12 -4.983 -11.539 8.956 1.00 0.00 C ATOM 175 CG LYS A 12 -5.543 -12.930 8.656 1.00 0.00 C ATOM 176 CD LYS A 12 -5.013 -13.928 9.687 1.00 0.00 C ATOM 177 CE LYS A 12 -3.483 -13.917 9.670 1.00 0.00 C ATOM 178 NZ LYS A 12 -2.975 -15.312 9.794 1.00 0.00 N ATOM 0 H LYS A 12 -6.163 -11.077 6.792 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.861 -10.736 9.593 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.181 -11.300 8.257 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.551 -11.517 9.957 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.632 -12.908 8.682 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.254 -13.241 7.652 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.378 -13.668 10.681 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.382 -14.929 9.463 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.122 -13.468 8.745 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.104 -13.306 10.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.935 -15.305 9.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.309 -15.725 10.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.326 -15.881 8.998 1.00 0.00 H new ATOM 192 N VAL A 13 -4.986 -8.530 8.031 1.00 0.00 N ATOM 193 CA VAL A 13 -4.431 -7.162 8.116 1.00 0.00 C ATOM 194 C VAL A 13 -4.755 -6.466 6.799 1.00 0.00 C ATOM 195 O VAL A 13 -4.729 -7.073 5.750 1.00 0.00 O ATOM 196 CB VAL A 13 -2.924 -7.223 8.296 1.00 0.00 C ATOM 197 CG1 VAL A 13 -2.453 -6.017 9.110 1.00 0.00 C ATOM 198 CG2 VAL A 13 -2.543 -8.515 9.023 1.00 0.00 C ATOM 0 H VAL A 13 -4.899 -8.967 7.114 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.858 -6.625 8.963 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.445 -7.206 7.317 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.371 -6.064 9.237 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.717 -5.099 8.586 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.934 -6.028 10.088 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.461 -8.555 9.150 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.025 -8.538 10.001 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.872 -9.373 8.436 1.00 0.00 H new ATOM 208 N TYR A 14 -5.081 -5.213 6.836 1.00 0.00 N ATOM 209 CA TYR A 14 -5.443 -4.514 5.571 1.00 0.00 C ATOM 210 C TYR A 14 -4.209 -4.259 4.712 1.00 0.00 C ATOM 211 O TYR A 14 -3.363 -3.450 5.040 1.00 0.00 O ATOM 212 CB TYR A 14 -6.106 -3.179 5.886 1.00 0.00 C ATOM 213 CG TYR A 14 -7.595 -3.370 6.067 1.00 0.00 C ATOM 214 CD1 TYR A 14 -8.086 -4.448 6.815 1.00 0.00 C ATOM 215 CD2 TYR A 14 -8.485 -2.461 5.489 1.00 0.00 C ATOM 216 CE1 TYR A 14 -9.466 -4.614 6.983 1.00 0.00 C ATOM 217 CE2 TYR A 14 -9.865 -2.625 5.658 1.00 0.00 C ATOM 218 CZ TYR A 14 -10.355 -3.702 6.405 1.00 0.00 C ATOM 219 OH TYR A 14 -11.716 -3.865 6.570 1.00 0.00 O ATOM 0 H TYR A 14 -5.114 -4.640 7.679 1.00 0.00 H new ATOM 0 HA TYR A 14 -6.132 -5.155 5.021 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.673 -2.753 6.791 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.917 -2.471 5.079 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.399 -5.152 7.262 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.108 -1.630 4.911 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.844 -5.446 7.559 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -10.551 -1.920 5.212 1.00 0.00 H new ATOM 0 HH TYR A 14 -12.190 -3.144 6.105 1.00 0.00 H new ATOM 229 N GLY A 15 -4.129 -4.922 3.593 1.00 0.00 N ATOM 230 CA GLY A 15 -2.986 -4.702 2.674 1.00 0.00 C ATOM 231 C GLY A 15 -3.244 -3.405 1.930 1.00 0.00 C ATOM 232 O GLY A 15 -3.672 -3.401 0.796 1.00 0.00 O ATOM 0 H GLY A 15 -4.812 -5.610 3.276 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.051 -4.645 3.231 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.890 -5.533 1.975 1.00 0.00 H new ATOM 236 N ARG A 16 -3.005 -2.307 2.583 1.00 0.00 N ATOM 237 CA ARG A 16 -3.255 -0.978 1.959 1.00 0.00 C ATOM 238 C ARG A 16 -2.444 -0.837 0.676 1.00 0.00 C ATOM 239 O ARG A 16 -1.307 -1.248 0.609 1.00 0.00 O ATOM 240 CB ARG A 16 -2.822 0.110 2.939 1.00 0.00 C ATOM 241 CG ARG A 16 -3.676 1.368 2.749 1.00 0.00 C ATOM 242 CD ARG A 16 -4.900 1.310 3.671 1.00 0.00 C ATOM 243 NE ARG A 16 -5.664 2.588 3.577 1.00 0.00 N ATOM 244 CZ ARG A 16 -6.329 2.879 2.494 1.00 0.00 C ATOM 245 NH1 ARG A 16 -6.309 2.068 1.473 1.00 0.00 N ATOM 246 NH2 ARG A 16 -7.015 3.987 2.432 1.00 0.00 N ATOM 0 H ARG A 16 -2.642 -2.271 3.536 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.315 -0.884 1.723 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.920 -0.253 3.962 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.770 0.350 2.785 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.085 2.257 2.970 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.996 1.448 1.710 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.539 0.472 3.391 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.584 1.139 4.700 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.666 3.237 4.364 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.772 1.202 1.520 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.831 2.299 0.628 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.030 4.623 3.229 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.536 4.217 1.586 1.00 0.00 H new ATOM 260 N MET A 17 -3.025 -0.246 -0.333 1.00 0.00 N ATOM 261 CA MET A 17 -2.299 -0.054 -1.620 1.00 0.00 C ATOM 262 C MET A 17 -2.426 1.406 -2.060 1.00 0.00 C ATOM 263 O MET A 17 -3.517 1.945 -2.119 1.00 0.00 O ATOM 264 CB MET A 17 -2.924 -0.942 -2.694 1.00 0.00 C ATOM 265 CG MET A 17 -3.118 -2.352 -2.145 1.00 0.00 C ATOM 266 SD MET A 17 -2.805 -3.551 -3.461 1.00 0.00 S ATOM 267 CE MET A 17 -1.008 -3.593 -3.297 1.00 0.00 C ATOM 0 H MET A 17 -3.979 0.115 -0.320 1.00 0.00 H new ATOM 0 HA MET A 17 -1.250 -0.315 -1.484 1.00 0.00 H new ATOM 0 HB2 MET A 17 -3.882 -0.529 -3.009 1.00 0.00 H new ATOM 0 HB3 MET A 17 -2.283 -0.969 -3.575 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.440 -2.526 -1.309 1.00 0.00 H new ATOM 0 HG3 MET A 17 -4.132 -2.470 -1.763 1.00 0.00 H new ATOM 0 HE1 MET A 17 -0.579 -4.142 -4.135 1.00 0.00 H new ATOM 0 HE2 MET A 17 -0.619 -2.575 -3.292 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.739 -4.088 -2.364 1.00 0.00 H new ATOM 277 N ILE A 18 -1.323 2.042 -2.375 1.00 0.00 N ATOM 278 CA ILE A 18 -1.364 3.467 -2.819 1.00 0.00 C ATOM 279 C ILE A 18 -0.757 3.561 -4.229 1.00 0.00 C ATOM 280 O ILE A 18 0.011 2.710 -4.621 1.00 0.00 O ATOM 281 CB ILE A 18 -0.548 4.326 -1.842 1.00 0.00 C ATOM 282 CG1 ILE A 18 0.459 3.450 -1.103 1.00 0.00 C ATOM 283 CG2 ILE A 18 -1.480 4.984 -0.817 1.00 0.00 C ATOM 284 CD1 ILE A 18 1.332 4.323 -0.199 1.00 0.00 C ATOM 0 H ILE A 18 -0.391 1.630 -2.343 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.393 3.827 -2.837 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.024 5.097 -2.407 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.063 2.701 -0.508 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.082 2.912 -1.818 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.893 5.591 -0.128 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.201 5.617 -1.334 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -2.010 4.212 -0.259 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.051 3.696 0.328 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.865 5.055 -0.805 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.703 4.841 0.525 1.00 0.00 H new ATOM 296 N PRO A 19 -1.103 4.573 -4.994 1.00 0.00 N ATOM 297 CA PRO A 19 -2.040 5.654 -4.579 1.00 0.00 C ATOM 298 C PRO A 19 -3.503 5.246 -4.756 1.00 0.00 C ATOM 299 O PRO A 19 -4.409 6.007 -4.479 1.00 0.00 O ATOM 300 CB PRO A 19 -1.691 6.801 -5.524 1.00 0.00 C ATOM 301 CG PRO A 19 -1.202 6.147 -6.774 1.00 0.00 C ATOM 302 CD PRO A 19 -0.631 4.782 -6.374 1.00 0.00 C ATOM 0 HA PRO A 19 -1.937 5.905 -3.523 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -2.562 7.426 -5.722 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.926 7.447 -5.093 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.015 6.030 -7.491 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.438 6.758 -7.255 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.986 3.994 -7.038 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.458 4.777 -6.426 1.00 0.00 H new ATOM 310 N CYS A 20 -3.739 4.050 -5.218 1.00 0.00 N ATOM 311 CA CYS A 20 -5.141 3.592 -5.416 1.00 0.00 C ATOM 312 C CYS A 20 -5.907 3.747 -4.106 1.00 0.00 C ATOM 313 O CYS A 20 -7.104 3.956 -4.094 1.00 0.00 O ATOM 314 CB CYS A 20 -5.144 2.123 -5.839 1.00 0.00 C ATOM 315 SG CYS A 20 -6.818 1.644 -6.326 1.00 0.00 S ATOM 0 H CYS A 20 -3.021 3.370 -5.467 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.617 4.191 -6.193 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.454 1.970 -6.669 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.798 1.495 -5.017 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.499 1.311 -5.270 1.00 0.00 H new ATOM 320 N LYS A 21 -5.225 3.639 -2.998 1.00 0.00 N ATOM 321 CA LYS A 21 -5.901 3.770 -1.681 1.00 0.00 C ATOM 322 C LYS A 21 -6.805 2.558 -1.492 1.00 0.00 C ATOM 323 O LYS A 21 -7.792 2.603 -0.784 1.00 0.00 O ATOM 324 CB LYS A 21 -6.733 5.062 -1.636 1.00 0.00 C ATOM 325 CG LYS A 21 -6.345 5.881 -0.402 1.00 0.00 C ATOM 326 CD LYS A 21 -7.086 7.219 -0.423 1.00 0.00 C ATOM 327 CE LYS A 21 -6.257 8.254 -1.186 1.00 0.00 C ATOM 328 NZ LYS A 21 -5.318 8.929 -0.246 1.00 0.00 N ATOM 0 H LYS A 21 -4.221 3.464 -2.951 1.00 0.00 H new ATOM 0 HA LYS A 21 -5.161 3.817 -0.882 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -6.564 5.647 -2.540 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -7.796 4.821 -1.606 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.593 5.330 0.505 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.268 6.050 -0.388 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -8.061 7.099 -0.896 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.266 7.562 0.596 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.700 7.770 -1.988 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.913 8.989 -1.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.754 9.633 -0.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.859 9.404 0.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.684 8.222 0.179 1.00 0.00 H new ATOM 342 N HIS A 22 -6.469 1.470 -2.132 1.00 0.00 N ATOM 343 CA HIS A 22 -7.299 0.242 -2.008 1.00 0.00 C ATOM 344 C HIS A 22 -6.710 -0.661 -0.923 1.00 0.00 C ATOM 345 O HIS A 22 -5.669 -0.368 -0.369 1.00 0.00 O ATOM 346 CB HIS A 22 -7.316 -0.504 -3.343 1.00 0.00 C ATOM 347 CG HIS A 22 -8.657 -0.331 -4.005 1.00 0.00 C ATOM 348 ND1 HIS A 22 -8.782 -0.027 -5.354 1.00 0.00 N ATOM 349 CD2 HIS A 22 -9.938 -0.417 -3.518 1.00 0.00 C ATOM 350 CE1 HIS A 22 -10.099 0.059 -5.628 1.00 0.00 C ATOM 351 NE2 HIS A 22 -10.841 -0.171 -4.545 1.00 0.00 N ATOM 0 H HIS A 22 -5.652 1.381 -2.737 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.318 0.518 -1.738 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.527 -0.124 -3.993 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -7.114 -1.563 -3.181 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -8.018 0.107 -6.016 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.203 -0.641 -2.495 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.503 0.286 -6.604 1.00 0.00 H new ATOM 359 N VAL A 23 -7.363 -1.755 -0.609 1.00 0.00 N ATOM 360 CA VAL A 23 -6.820 -2.658 0.449 1.00 0.00 C ATOM 361 C VAL A 23 -7.113 -4.125 0.116 1.00 0.00 C ATOM 362 O VAL A 23 -8.074 -4.446 -0.554 1.00 0.00 O ATOM 363 CB VAL A 23 -7.447 -2.310 1.806 1.00 0.00 C ATOM 364 CG1 VAL A 23 -7.774 -0.819 1.855 1.00 0.00 C ATOM 365 CG2 VAL A 23 -8.732 -3.118 2.014 1.00 0.00 C ATOM 0 H VAL A 23 -8.239 -2.057 -1.036 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.740 -2.517 0.496 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.737 -2.555 2.596 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.219 -0.576 2.820 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.859 -0.241 1.721 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.477 -0.574 1.059 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.169 -2.864 2.980 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.442 -2.883 1.221 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.500 -4.183 1.990 1.00 0.00 H new ATOM 375 N PHE A 24 -6.292 -5.016 0.606 1.00 0.00 N ATOM 376 CA PHE A 24 -6.508 -6.475 0.360 1.00 0.00 C ATOM 377 C PHE A 24 -5.752 -7.261 1.421 1.00 0.00 C ATOM 378 O PHE A 24 -4.939 -6.716 2.134 1.00 0.00 O ATOM 379 CB PHE A 24 -5.973 -6.875 -1.015 1.00 0.00 C ATOM 380 CG PHE A 24 -6.450 -5.895 -2.048 1.00 0.00 C ATOM 381 CD1 PHE A 24 -7.704 -6.056 -2.644 1.00 0.00 C ATOM 382 CD2 PHE A 24 -5.633 -4.828 -2.409 1.00 0.00 C ATOM 383 CE1 PHE A 24 -8.138 -5.142 -3.609 1.00 0.00 C ATOM 384 CE2 PHE A 24 -6.064 -3.911 -3.372 1.00 0.00 C ATOM 385 CZ PHE A 24 -7.317 -4.068 -3.974 1.00 0.00 C ATOM 0 H PHE A 24 -5.473 -4.794 1.172 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.576 -6.688 0.401 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.883 -6.900 -0.999 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -6.311 -7.880 -1.269 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -8.336 -6.884 -2.360 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.665 -4.708 -1.945 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -9.106 -5.264 -4.073 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.430 -3.082 -3.651 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.651 -3.362 -4.720 1.00 0.00 H new ATOM 395 N CYS A 25 -5.994 -8.536 1.533 1.00 0.00 N ATOM 396 CA CYS A 25 -5.256 -9.321 2.561 1.00 0.00 C ATOM 397 C CYS A 25 -3.766 -9.006 2.447 1.00 0.00 C ATOM 398 O CYS A 25 -3.117 -9.353 1.480 1.00 0.00 O ATOM 399 CB CYS A 25 -5.485 -10.821 2.361 1.00 0.00 C ATOM 400 SG CYS A 25 -6.535 -11.102 0.919 1.00 0.00 S ATOM 0 H CYS A 25 -6.660 -9.063 0.967 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.621 -9.048 3.551 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.529 -11.328 2.229 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.952 -11.247 3.249 1.00 0.00 H new ATOM 0 HG CYS A 25 -6.011 -12.030 0.175 1.00 0.00 H new ATOM 405 N TYR A 26 -3.220 -8.344 3.430 1.00 0.00 N ATOM 406 CA TYR A 26 -1.772 -7.996 3.388 1.00 0.00 C ATOM 407 C TYR A 26 -0.970 -9.242 3.035 1.00 0.00 C ATOM 408 O TYR A 26 0.158 -9.162 2.603 1.00 0.00 O ATOM 409 CB TYR A 26 -1.354 -7.457 4.761 1.00 0.00 C ATOM 410 CG TYR A 26 0.103 -7.024 4.771 1.00 0.00 C ATOM 411 CD1 TYR A 26 0.593 -6.092 3.839 1.00 0.00 C ATOM 412 CD2 TYR A 26 0.967 -7.550 5.742 1.00 0.00 C ATOM 413 CE1 TYR A 26 1.934 -5.696 3.881 1.00 0.00 C ATOM 414 CE2 TYR A 26 2.308 -7.153 5.779 1.00 0.00 C ATOM 415 CZ TYR A 26 2.791 -6.227 4.850 1.00 0.00 C ATOM 416 OH TYR A 26 4.114 -5.835 4.889 1.00 0.00 O ATOM 0 H TYR A 26 -3.716 -8.028 4.263 1.00 0.00 H new ATOM 0 HA TYR A 26 -1.584 -7.233 2.633 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -1.987 -6.611 5.029 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.511 -8.226 5.518 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -0.067 -5.681 3.089 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.596 -8.263 6.463 1.00 0.00 H new ATOM 0 HE1 TYR A 26 2.308 -4.980 3.164 1.00 0.00 H new ATOM 0 HE2 TYR A 26 2.971 -7.563 6.527 1.00 0.00 H new ATOM 0 HH TYR A 26 4.571 -6.297 5.623 1.00 0.00 H new ATOM 426 N ASP A 27 -1.552 -10.395 3.188 1.00 0.00 N ATOM 427 CA ASP A 27 -0.821 -11.638 2.832 1.00 0.00 C ATOM 428 C ASP A 27 -0.841 -11.776 1.316 1.00 0.00 C ATOM 429 O ASP A 27 0.112 -12.214 0.702 1.00 0.00 O ATOM 430 CB ASP A 27 -1.504 -12.846 3.475 1.00 0.00 C ATOM 431 CG ASP A 27 -0.661 -14.098 3.232 1.00 0.00 C ATOM 432 OD1 ASP A 27 0.552 -13.975 3.201 1.00 0.00 O ATOM 433 OD2 ASP A 27 -1.242 -15.160 3.081 1.00 0.00 O ATOM 0 H ASP A 27 -2.499 -10.530 3.543 1.00 0.00 H new ATOM 0 HA ASP A 27 0.206 -11.591 3.194 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.628 -12.680 4.545 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.501 -12.979 3.056 1.00 0.00 H new ATOM 438 N CYS A 28 -1.924 -11.391 0.708 1.00 0.00 N ATOM 439 CA CYS A 28 -2.010 -11.480 -0.769 1.00 0.00 C ATOM 440 C CYS A 28 -1.339 -10.252 -1.373 1.00 0.00 C ATOM 441 O CYS A 28 -0.850 -10.282 -2.486 1.00 0.00 O ATOM 442 CB CYS A 28 -3.475 -11.539 -1.204 1.00 0.00 C ATOM 443 SG CYS A 28 -4.098 -9.859 -1.456 1.00 0.00 S ATOM 0 H CYS A 28 -2.753 -11.019 1.171 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.508 -12.384 -1.114 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.569 -12.115 -2.125 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.070 -12.049 -0.447 1.00 0.00 H new ATOM 0 HG CYS A 28 -5.279 -9.911 -1.997 1.00 0.00 H new ATOM 448 N ALA A 29 -1.296 -9.174 -0.642 1.00 0.00 N ATOM 449 CA ALA A 29 -0.646 -7.958 -1.169 1.00 0.00 C ATOM 450 C ALA A 29 0.860 -8.209 -1.253 1.00 0.00 C ATOM 451 O ALA A 29 1.525 -7.774 -2.177 1.00 0.00 O ATOM 452 CB ALA A 29 -0.952 -6.787 -0.229 1.00 0.00 C ATOM 0 H ALA A 29 -1.685 -9.089 0.297 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.021 -7.715 -2.163 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.477 -5.882 -0.608 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.030 -6.635 -0.176 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.567 -7.009 0.766 1.00 0.00 H new ATOM 458 N ILE A 30 1.409 -8.922 -0.307 1.00 0.00 N ATOM 459 CA ILE A 30 2.863 -9.202 -0.353 1.00 0.00 C ATOM 460 C ILE A 30 3.124 -10.355 -1.313 1.00 0.00 C ATOM 461 O ILE A 30 4.121 -10.380 -2.006 1.00 0.00 O ATOM 462 CB ILE A 30 3.362 -9.550 1.047 1.00 0.00 C ATOM 463 CG1 ILE A 30 2.706 -10.843 1.551 1.00 0.00 C ATOM 464 CG2 ILE A 30 3.004 -8.399 1.979 1.00 0.00 C ATOM 465 CD1 ILE A 30 3.248 -11.190 2.943 1.00 0.00 C ATOM 0 H ILE A 30 0.912 -9.319 0.490 1.00 0.00 H new ATOM 0 HA ILE A 30 3.398 -8.320 -0.705 1.00 0.00 H new ATOM 0 HB ILE A 30 4.441 -9.704 1.022 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.624 -10.721 1.592 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.909 -11.659 0.858 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.351 -8.626 2.987 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.482 -7.484 1.628 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.923 -8.263 1.990 1.00 0.00 H new ATOM 0 HD11 ILE A 30 2.780 -12.108 3.297 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.328 -11.331 2.888 1.00 0.00 H new ATOM 0 HD13 ILE A 30 3.022 -10.378 3.634 1.00 0.00 H new ATOM 477 N LEU A 31 2.235 -11.308 -1.376 1.00 0.00 N ATOM 478 CA LEU A 31 2.467 -12.434 -2.319 1.00 0.00 C ATOM 479 C LEU A 31 2.359 -11.889 -3.737 1.00 0.00 C ATOM 480 O LEU A 31 2.900 -12.448 -4.669 1.00 0.00 O ATOM 481 CB LEU A 31 1.433 -13.541 -2.107 1.00 0.00 C ATOM 482 CG LEU A 31 1.900 -14.474 -0.989 1.00 0.00 C ATOM 483 CD1 LEU A 31 0.687 -15.146 -0.344 1.00 0.00 C ATOM 484 CD2 LEU A 31 2.823 -15.548 -1.572 1.00 0.00 C ATOM 0 H LEU A 31 1.376 -11.356 -0.828 1.00 0.00 H new ATOM 0 HA LEU A 31 3.454 -12.862 -2.146 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.467 -13.106 -1.851 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.294 -14.104 -3.030 1.00 0.00 H new ATOM 0 HG LEU A 31 2.439 -13.897 -0.238 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.020 -15.811 0.453 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.027 -14.384 0.071 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.148 -15.722 -1.096 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.156 -16.213 -0.775 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.282 -16.124 -2.323 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.689 -15.073 -2.033 1.00 0.00 H new ATOM 496 N HIS A 32 1.686 -10.780 -3.908 1.00 0.00 N ATOM 497 CA HIS A 32 1.575 -10.189 -5.263 1.00 0.00 C ATOM 498 C HIS A 32 2.843 -9.385 -5.530 1.00 0.00 C ATOM 499 O HIS A 32 3.343 -9.332 -6.636 1.00 0.00 O ATOM 500 CB HIS A 32 0.353 -9.271 -5.329 1.00 0.00 C ATOM 501 CG HIS A 32 -0.785 -10.000 -5.992 1.00 0.00 C ATOM 502 ND1 HIS A 32 -1.130 -9.782 -7.319 1.00 0.00 N ATOM 503 CD2 HIS A 32 -1.665 -10.945 -5.525 1.00 0.00 C ATOM 504 CE1 HIS A 32 -2.176 -10.580 -7.602 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.540 -11.308 -6.544 1.00 0.00 N ATOM 0 H HIS A 32 1.212 -10.264 -3.167 1.00 0.00 H new ATOM 0 HA HIS A 32 1.459 -10.973 -6.012 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.064 -8.959 -4.325 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.594 -8.366 -5.887 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -1.676 -11.345 -4.522 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.661 -10.626 -8.566 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -3.299 -11.987 -6.493 1.00 0.00 H new ATOM 514 N GLU A 33 3.370 -8.766 -4.510 1.00 0.00 N ATOM 515 CA GLU A 33 4.616 -7.968 -4.675 1.00 0.00 C ATOM 516 C GLU A 33 5.814 -8.910 -4.818 1.00 0.00 C ATOM 517 O GLU A 33 6.781 -8.599 -5.484 1.00 0.00 O ATOM 518 CB GLU A 33 4.812 -7.091 -3.436 1.00 0.00 C ATOM 519 CG GLU A 33 4.877 -5.620 -3.841 1.00 0.00 C ATOM 520 CD GLU A 33 6.182 -5.355 -4.596 1.00 0.00 C ATOM 521 OE1 GLU A 33 6.602 -6.231 -5.335 1.00 0.00 O ATOM 522 OE2 GLU A 33 6.737 -4.283 -4.422 1.00 0.00 O ATOM 0 H GLU A 33 2.988 -8.779 -3.564 1.00 0.00 H new ATOM 0 HA GLU A 33 4.537 -7.345 -5.566 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.991 -7.248 -2.736 1.00 0.00 H new ATOM 0 HB3 GLU A 33 5.729 -7.375 -2.921 1.00 0.00 H new ATOM 0 HG2 GLU A 33 4.023 -5.367 -4.469 1.00 0.00 H new ATOM 0 HG3 GLU A 33 4.821 -4.986 -2.956 1.00 0.00 H new ATOM 529 N LYS A 34 5.767 -10.052 -4.188 1.00 0.00 N ATOM 530 CA LYS A 34 6.910 -11.000 -4.279 1.00 0.00 C ATOM 531 C LYS A 34 6.776 -11.868 -5.532 1.00 0.00 C ATOM 532 O LYS A 34 7.758 -12.274 -6.123 1.00 0.00 O ATOM 533 CB LYS A 34 6.929 -11.896 -3.039 1.00 0.00 C ATOM 534 CG LYS A 34 7.673 -11.186 -1.907 1.00 0.00 C ATOM 535 CD LYS A 34 7.200 -11.735 -0.560 1.00 0.00 C ATOM 536 CE LYS A 34 8.067 -11.158 0.560 1.00 0.00 C ATOM 537 NZ LYS A 34 7.574 -11.653 1.876 1.00 0.00 N ATOM 0 H LYS A 34 4.985 -10.368 -3.614 1.00 0.00 H new ATOM 0 HA LYS A 34 7.839 -10.432 -4.337 1.00 0.00 H new ATOM 0 HB2 LYS A 34 5.910 -12.128 -2.729 1.00 0.00 H new ATOM 0 HB3 LYS A 34 7.415 -12.844 -3.270 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.747 -11.335 -2.015 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.493 -10.112 -1.957 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.155 -11.474 -0.396 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.261 -12.823 -0.557 1.00 0.00 H new ATOM 0 HE2 LYS A 34 9.107 -11.450 0.416 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.035 -10.069 0.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.164 -11.261 2.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.588 -11.353 2.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.626 -12.691 1.898 1.00 0.00 H new ATOM 614 N MET A 39 1.131 -4.905 -8.889 1.00 0.00 N ATOM 615 CA MET A 39 -0.031 -4.116 -9.381 1.00 0.00 C ATOM 616 C MET A 39 -1.249 -4.379 -8.489 1.00 0.00 C ATOM 617 O MET A 39 -1.558 -5.508 -8.169 1.00 0.00 O ATOM 618 CB MET A 39 -0.340 -4.521 -10.820 1.00 0.00 C ATOM 619 CG MET A 39 0.830 -4.106 -11.712 1.00 0.00 C ATOM 620 SD MET A 39 0.792 -5.064 -13.247 1.00 0.00 S ATOM 621 CE MET A 39 -0.892 -4.631 -13.745 1.00 0.00 C ATOM 0 HA MET A 39 0.207 -3.053 -9.348 1.00 0.00 H new ATOM 0 HB2 MET A 39 -0.499 -5.598 -10.883 1.00 0.00 H new ATOM 0 HB3 MET A 39 -1.260 -4.043 -11.157 1.00 0.00 H new ATOM 0 HG2 MET A 39 0.771 -3.041 -11.935 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.774 -4.271 -11.192 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.954 -4.605 -14.833 1.00 0.00 H new ATOM 0 HE2 MET A 39 -1.588 -5.376 -13.359 1.00 0.00 H new ATOM 0 HE3 MET A 39 -1.150 -3.651 -13.343 1.00 0.00 H new ATOM 631 N CYS A 40 -1.937 -3.339 -8.084 1.00 0.00 N ATOM 632 CA CYS A 40 -3.133 -3.515 -7.207 1.00 0.00 C ATOM 633 C CYS A 40 -3.990 -4.680 -7.729 1.00 0.00 C ATOM 634 O CYS A 40 -4.648 -4.549 -8.737 1.00 0.00 O ATOM 635 CB CYS A 40 -3.971 -2.232 -7.239 1.00 0.00 C ATOM 636 SG CYS A 40 -5.482 -2.475 -6.274 1.00 0.00 S ATOM 0 H CYS A 40 -1.719 -2.372 -8.325 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.807 -3.727 -6.189 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.397 -1.400 -6.832 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.221 -1.974 -8.268 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.276 -3.382 -5.366 1.00 0.00 H new ATOM 641 N PRO A 41 -3.999 -5.815 -7.068 1.00 0.00 N ATOM 642 CA PRO A 41 -4.814 -6.972 -7.529 1.00 0.00 C ATOM 643 C PRO A 41 -6.270 -6.574 -7.786 1.00 0.00 C ATOM 644 O PRO A 41 -7.008 -7.285 -8.439 1.00 0.00 O ATOM 645 CB PRO A 41 -4.734 -7.974 -6.376 1.00 0.00 C ATOM 646 CG PRO A 41 -3.488 -7.629 -5.633 1.00 0.00 C ATOM 647 CD PRO A 41 -3.257 -6.132 -5.833 1.00 0.00 C ATOM 0 HA PRO A 41 -4.444 -7.374 -8.472 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -5.609 -7.900 -5.730 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.698 -8.998 -6.748 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.591 -7.867 -4.574 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.642 -8.205 -6.008 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.628 -5.555 -4.986 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.196 -5.903 -5.935 1.00 0.00 H new ATOM 655 N GLY A 42 -6.693 -5.449 -7.267 1.00 0.00 N ATOM 656 CA GLY A 42 -8.105 -5.021 -7.473 1.00 0.00 C ATOM 657 C GLY A 42 -8.206 -4.074 -8.672 1.00 0.00 C ATOM 658 O GLY A 42 -9.063 -4.233 -9.520 1.00 0.00 O ATOM 0 H GLY A 42 -6.122 -4.812 -6.712 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.736 -5.894 -7.637 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.476 -4.524 -6.577 1.00 0.00 H new ATOM 662 N CYS A 43 -7.351 -3.086 -8.745 1.00 0.00 N ATOM 663 CA CYS A 43 -7.415 -2.126 -9.884 1.00 0.00 C ATOM 664 C CYS A 43 -6.372 -2.490 -10.938 1.00 0.00 C ATOM 665 O CYS A 43 -6.553 -2.242 -12.113 1.00 0.00 O ATOM 666 CB CYS A 43 -7.146 -0.712 -9.371 1.00 0.00 C ATOM 667 SG CYS A 43 -8.334 -0.313 -8.067 1.00 0.00 S ATOM 0 H CYS A 43 -6.613 -2.904 -8.065 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.407 -2.173 -10.334 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.129 -0.640 -8.986 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.230 0.005 -10.187 1.00 0.00 H new ATOM 0 HG CYS A 43 -7.971 0.783 -7.469 1.00 0.00 H new ATOM 672 N SER A 44 -5.281 -3.068 -10.520 1.00 0.00 N ATOM 673 CA SER A 44 -4.207 -3.454 -11.480 1.00 0.00 C ATOM 674 C SER A 44 -3.393 -2.212 -11.859 1.00 0.00 C ATOM 675 O SER A 44 -3.194 -1.917 -13.021 1.00 0.00 O ATOM 676 CB SER A 44 -4.828 -4.082 -12.732 1.00 0.00 C ATOM 677 OG SER A 44 -3.952 -5.082 -13.238 1.00 0.00 O ATOM 0 H SER A 44 -5.085 -3.292 -9.544 1.00 0.00 H new ATOM 0 HA SER A 44 -3.548 -4.186 -11.013 1.00 0.00 H new ATOM 0 HB2 SER A 44 -5.797 -4.519 -12.492 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.002 -3.317 -13.489 1.00 0.00 H new ATOM 0 HG SER A 44 -4.346 -5.488 -14.038 1.00 0.00 H new ATOM 683 N ASP A 45 -2.915 -1.488 -10.877 1.00 0.00 N ATOM 684 CA ASP A 45 -2.107 -0.267 -11.156 1.00 0.00 C ATOM 685 C ASP A 45 -0.843 -0.294 -10.289 1.00 0.00 C ATOM 686 O ASP A 45 -0.793 -0.970 -9.281 1.00 0.00 O ATOM 687 CB ASP A 45 -2.930 0.979 -10.820 1.00 0.00 C ATOM 688 CG ASP A 45 -3.335 1.687 -12.114 1.00 0.00 C ATOM 689 OD1 ASP A 45 -3.751 1.003 -13.035 1.00 0.00 O ATOM 690 OD2 ASP A 45 -3.223 2.900 -12.163 1.00 0.00 O ATOM 0 H ASP A 45 -3.053 -1.695 -9.888 1.00 0.00 H new ATOM 0 HA ASP A 45 -1.830 -0.242 -12.210 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -3.818 0.699 -10.253 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -2.349 1.653 -10.191 1.00 0.00 H new ATOM 695 N PRO A 46 0.174 0.430 -10.681 1.00 0.00 N ATOM 696 CA PRO A 46 1.464 0.479 -9.930 1.00 0.00 C ATOM 697 C PRO A 46 1.275 0.869 -8.461 1.00 0.00 C ATOM 698 O PRO A 46 1.124 2.029 -8.132 1.00 0.00 O ATOM 699 CB PRO A 46 2.294 1.542 -10.662 1.00 0.00 C ATOM 700 CG PRO A 46 1.350 2.253 -11.578 1.00 0.00 C ATOM 701 CD PRO A 46 0.209 1.285 -11.871 1.00 0.00 C ATOM 0 HA PRO A 46 1.942 -0.500 -9.908 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.747 2.237 -9.955 1.00 0.00 H new ATOM 0 HB3 PRO A 46 3.108 1.082 -11.223 1.00 0.00 H new ATOM 0 HG2 PRO A 46 0.974 3.165 -11.114 1.00 0.00 H new ATOM 0 HG3 PRO A 46 1.853 2.548 -12.499 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -0.735 1.810 -12.017 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.395 0.707 -12.776 1.00 0.00 H new ATOM 709 N VAL A 47 1.295 -0.089 -7.575 1.00 0.00 N ATOM 710 CA VAL A 47 1.130 0.231 -6.129 1.00 0.00 C ATOM 711 C VAL A 47 2.373 0.998 -5.659 1.00 0.00 C ATOM 712 O VAL A 47 3.442 0.439 -5.515 1.00 0.00 O ATOM 713 CB VAL A 47 0.954 -1.060 -5.328 1.00 0.00 C ATOM 714 CG1 VAL A 47 -0.183 -1.882 -5.945 1.00 0.00 C ATOM 715 CG2 VAL A 47 2.250 -1.872 -5.351 1.00 0.00 C ATOM 0 H VAL A 47 1.418 -1.078 -7.790 1.00 0.00 H new ATOM 0 HA VAL A 47 0.243 0.846 -5.975 1.00 0.00 H new ATOM 0 HB VAL A 47 0.712 -0.815 -4.294 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -0.314 -2.804 -5.379 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -1.107 -1.304 -5.916 1.00 0.00 H new ATOM 0 HG13 VAL A 47 0.062 -2.123 -6.979 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.115 -2.789 -4.778 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.505 -2.122 -6.381 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.055 -1.284 -4.910 1.00 0.00 H new ATOM 725 N GLN A 48 2.253 2.280 -5.434 1.00 0.00 N ATOM 726 CA GLN A 48 3.438 3.065 -4.993 1.00 0.00 C ATOM 727 C GLN A 48 4.091 2.332 -3.840 1.00 0.00 C ATOM 728 O GLN A 48 5.261 2.005 -3.873 1.00 0.00 O ATOM 729 CB GLN A 48 3.005 4.462 -4.539 1.00 0.00 C ATOM 730 CG GLN A 48 4.237 5.280 -4.145 1.00 0.00 C ATOM 731 CD GLN A 48 4.328 6.523 -5.032 1.00 0.00 C ATOM 732 OE1 GLN A 48 3.912 7.595 -4.639 1.00 0.00 O ATOM 733 NE2 GLN A 48 4.860 6.425 -6.219 1.00 0.00 N ATOM 0 H GLN A 48 1.389 2.813 -5.536 1.00 0.00 H new ATOM 0 HA GLN A 48 4.141 3.173 -5.819 1.00 0.00 H new ATOM 0 HB2 GLN A 48 2.464 4.964 -5.341 1.00 0.00 H new ATOM 0 HB3 GLN A 48 2.322 4.385 -3.693 1.00 0.00 H new ATOM 0 HG2 GLN A 48 4.173 5.572 -3.097 1.00 0.00 H new ATOM 0 HG3 GLN A 48 5.138 4.676 -4.253 1.00 0.00 H new ATOM 0 HE21 GLN A 48 5.209 5.525 -6.549 1.00 0.00 H new ATOM 0 HE22 GLN A 48 4.927 7.248 -6.817 1.00 0.00 H new ATOM 742 N ARG A 49 3.336 2.048 -2.824 1.00 0.00 N ATOM 743 CA ARG A 49 3.912 1.310 -1.674 1.00 0.00 C ATOM 744 C ARG A 49 2.790 0.662 -0.873 1.00 0.00 C ATOM 745 O ARG A 49 1.866 1.314 -0.434 1.00 0.00 O ATOM 746 CB ARG A 49 4.724 2.237 -0.755 1.00 0.00 C ATOM 747 CG ARG A 49 4.672 3.691 -1.241 1.00 0.00 C ATOM 748 CD ARG A 49 5.158 4.609 -0.119 1.00 0.00 C ATOM 749 NE ARG A 49 5.948 5.733 -0.699 1.00 0.00 N ATOM 750 CZ ARG A 49 5.343 6.804 -1.140 1.00 0.00 C ATOM 751 NH1 ARG A 49 4.042 6.892 -1.087 1.00 0.00 N ATOM 752 NH2 ARG A 49 6.043 7.786 -1.639 1.00 0.00 N ATOM 0 H ARG A 49 2.350 2.293 -2.739 1.00 0.00 H new ATOM 0 HA ARG A 49 4.585 0.548 -2.067 1.00 0.00 H new ATOM 0 HB2 ARG A 49 4.334 2.177 0.261 1.00 0.00 H new ATOM 0 HB3 ARG A 49 5.760 1.900 -0.719 1.00 0.00 H new ATOM 0 HG2 ARG A 49 5.297 3.815 -2.126 1.00 0.00 H new ATOM 0 HG3 ARG A 49 3.655 3.955 -1.530 1.00 0.00 H new ATOM 0 HD2 ARG A 49 4.307 4.999 0.439 1.00 0.00 H new ATOM 0 HD3 ARG A 49 5.770 4.046 0.585 1.00 0.00 H new ATOM 0 HE ARG A 49 6.964 5.666 -0.752 1.00 0.00 H new ATOM 0 HH11 ARG A 49 3.494 6.123 -0.700 1.00 0.00 H new ATOM 0 HH12 ARG A 49 3.573 7.729 -1.432 1.00 0.00 H new ATOM 0 HH21 ARG A 49 7.060 7.716 -1.684 1.00 0.00 H new ATOM 0 HH22 ARG A 49 5.573 8.623 -1.984 1.00 0.00 H new ATOM 766 N ILE A 50 2.863 -0.616 -0.663 1.00 0.00 N ATOM 767 CA ILE A 50 1.796 -1.285 0.114 1.00 0.00 C ATOM 768 C ILE A 50 2.025 -1.033 1.588 1.00 0.00 C ATOM 769 O ILE A 50 3.146 -0.978 2.053 1.00 0.00 O ATOM 770 CB ILE A 50 1.812 -2.795 -0.109 1.00 0.00 C ATOM 771 CG1 ILE A 50 2.209 -3.113 -1.551 1.00 0.00 C ATOM 772 CG2 ILE A 50 0.424 -3.358 0.185 1.00 0.00 C ATOM 773 CD1 ILE A 50 2.239 -4.633 -1.757 1.00 0.00 C ATOM 0 H ILE A 50 3.612 -1.224 -0.994 1.00 0.00 H new ATOM 0 HA ILE A 50 0.838 -0.883 -0.215 1.00 0.00 H new ATOM 0 HB ILE A 50 2.542 -3.251 0.559 1.00 0.00 H new ATOM 0 HG12 ILE A 50 1.500 -2.657 -2.242 1.00 0.00 H new ATOM 0 HG13 ILE A 50 3.188 -2.687 -1.771 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.428 -4.437 0.028 1.00 0.00 H new ATOM 0 HG22 ILE A 50 0.156 -3.143 1.219 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.304 -2.897 -0.482 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.522 -4.855 -2.786 1.00 0.00 H new ATOM 0 HD12 ILE A 50 2.965 -5.078 -1.077 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.251 -5.047 -1.555 1.00 0.00 H new ATOM 785 N GLU A 51 0.969 -0.892 2.323 1.00 0.00 N ATOM 786 CA GLU A 51 1.117 -0.657 3.786 1.00 0.00 C ATOM 787 C GLU A 51 0.078 -1.463 4.550 1.00 0.00 C ATOM 788 O GLU A 51 -0.978 -1.792 4.046 1.00 0.00 O ATOM 789 CB GLU A 51 0.970 0.830 4.090 1.00 0.00 C ATOM 790 CG GLU A 51 1.733 1.610 3.026 1.00 0.00 C ATOM 791 CD GLU A 51 1.755 3.096 3.390 1.00 0.00 C ATOM 792 OE1 GLU A 51 2.663 3.499 4.098 1.00 0.00 O ATOM 793 OE2 GLU A 51 0.863 3.805 2.955 1.00 0.00 O ATOM 0 H GLU A 51 0.009 -0.928 1.981 1.00 0.00 H new ATOM 0 HA GLU A 51 2.108 -0.981 4.103 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -0.082 1.116 4.090 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.362 1.056 5.082 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.752 1.231 2.944 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.262 1.471 2.053 1.00 0.00 H new ATOM 800 N GLN A 52 0.390 -1.794 5.766 1.00 0.00 N ATOM 801 CA GLN A 52 -0.548 -2.598 6.594 1.00 0.00 C ATOM 802 C GLN A 52 -1.375 -1.672 7.485 1.00 0.00 C ATOM 803 O GLN A 52 -0.868 -0.720 8.044 1.00 0.00 O ATOM 804 CB GLN A 52 0.248 -3.567 7.470 1.00 0.00 C ATOM 805 CG GLN A 52 0.971 -2.787 8.569 1.00 0.00 C ATOM 806 CD GLN A 52 2.161 -3.603 9.078 1.00 0.00 C ATOM 807 OE1 GLN A 52 3.297 -3.283 8.793 1.00 0.00 O ATOM 808 NE2 GLN A 52 1.945 -4.651 9.824 1.00 0.00 N ATOM 0 H GLN A 52 1.263 -1.540 6.228 1.00 0.00 H new ATOM 0 HA GLN A 52 -1.215 -3.159 5.939 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -0.420 -4.306 7.913 1.00 0.00 H new ATOM 0 HB3 GLN A 52 0.970 -4.114 6.863 1.00 0.00 H new ATOM 0 HG2 GLN A 52 1.314 -1.827 8.183 1.00 0.00 H new ATOM 0 HG3 GLN A 52 0.285 -2.574 9.389 1.00 0.00 H new ATOM 0 HE21 GLN A 52 0.990 -4.919 10.063 1.00 0.00 H new ATOM 0 HE22 GLN A 52 2.731 -5.203 10.169 1.00 0.00 H new ATOM 817 N CYS A 53 -2.645 -1.946 7.614 1.00 0.00 N ATOM 818 CA CYS A 53 -3.515 -1.086 8.466 1.00 0.00 C ATOM 819 C CYS A 53 -4.491 -1.957 9.260 1.00 0.00 C ATOM 820 O CYS A 53 -4.760 -3.088 8.909 1.00 0.00 O ATOM 821 CB CYS A 53 -4.302 -0.120 7.578 1.00 0.00 C ATOM 822 SG CYS A 53 -3.790 1.579 7.933 1.00 0.00 S ATOM 0 H CYS A 53 -3.118 -2.730 7.165 1.00 0.00 H new ATOM 0 HA CYS A 53 -2.892 -0.522 9.160 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.128 -0.351 6.527 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.371 -0.234 7.757 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.112 2.347 6.934 1.00 0.00 H new ATOM 827 N THR A 54 -5.019 -1.440 10.337 1.00 0.00 N ATOM 828 CA THR A 54 -5.974 -2.237 11.156 1.00 0.00 C ATOM 829 C THR A 54 -7.370 -2.164 10.531 1.00 0.00 C ATOM 830 O THR A 54 -7.677 -1.264 9.775 1.00 0.00 O ATOM 831 CB THR A 54 -6.023 -1.673 12.579 1.00 0.00 C ATOM 832 OG1 THR A 54 -5.244 -0.486 12.643 1.00 0.00 O ATOM 833 CG2 THR A 54 -5.466 -2.706 13.559 1.00 0.00 C ATOM 0 H THR A 54 -4.829 -0.500 10.684 1.00 0.00 H new ATOM 0 HA THR A 54 -5.644 -3.275 11.188 1.00 0.00 H new ATOM 0 HB THR A 54 -7.055 -1.445 12.845 1.00 0.00 H new ATOM 0 HG1 THR A 54 -5.276 -0.123 13.553 1.00 0.00 H new ATOM 0 HG21 THR A 54 -5.501 -2.303 14.571 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.065 -3.615 13.509 1.00 0.00 H new ATOM 0 HG23 THR A 54 -4.434 -2.937 13.296 1.00 0.00 H new ATOM 841 N ARG A 55 -8.214 -3.111 10.834 1.00 0.00 N ATOM 842 CA ARG A 55 -9.585 -3.105 10.252 1.00 0.00 C ATOM 843 C ARG A 55 -10.239 -1.741 10.461 1.00 0.00 C ATOM 844 O ARG A 55 -10.428 -0.985 9.529 1.00 0.00 O ATOM 845 CB ARG A 55 -10.432 -4.188 10.925 1.00 0.00 C ATOM 846 CG ARG A 55 -9.860 -4.501 12.309 1.00 0.00 C ATOM 847 CD ARG A 55 -10.924 -5.203 13.154 1.00 0.00 C ATOM 848 NE ARG A 55 -12.064 -4.272 13.393 1.00 0.00 N ATOM 849 CZ ARG A 55 -11.933 -3.284 14.236 1.00 0.00 C ATOM 850 NH1 ARG A 55 -10.807 -3.113 14.871 1.00 0.00 N ATOM 851 NH2 ARG A 55 -12.930 -2.468 14.442 1.00 0.00 N ATOM 0 H ARG A 55 -8.013 -3.890 11.461 1.00 0.00 H new ATOM 0 HA ARG A 55 -9.517 -3.306 9.183 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -11.465 -3.852 11.015 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -10.442 -5.089 10.312 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -8.978 -5.135 12.215 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -9.540 -3.581 12.799 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -11.274 -6.101 12.644 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -10.496 -5.523 14.104 1.00 0.00 H new ATOM 0 HE ARG A 55 -12.946 -4.407 12.898 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -10.028 -3.751 14.709 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -10.705 -2.341 15.530 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -13.810 -2.603 13.945 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -12.829 -1.696 15.100 1.00 0.00 H new ATOM 865 N GLY A 56 -10.595 -1.420 11.672 1.00 0.00 N ATOM 866 CA GLY A 56 -11.244 -0.105 11.928 1.00 0.00 C ATOM 867 C GLY A 56 -10.226 1.023 11.755 1.00 0.00 C ATOM 868 O GLY A 56 -10.343 2.069 12.361 1.00 0.00 O ATOM 0 H GLY A 56 -10.465 -2.009 12.494 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -12.078 0.038 11.241 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -11.655 -0.083 12.937 1.00 0.00 H new ATOM 872 N SER A 57 -9.223 0.829 10.939 1.00 0.00 N ATOM 873 CA SER A 57 -8.212 1.903 10.750 1.00 0.00 C ATOM 874 C SER A 57 -8.688 2.850 9.653 1.00 0.00 C ATOM 875 O SER A 57 -8.308 4.004 9.611 1.00 0.00 O ATOM 876 CB SER A 57 -6.873 1.286 10.347 1.00 0.00 C ATOM 877 OG SER A 57 -5.852 2.268 10.456 1.00 0.00 O ATOM 0 H SER A 57 -9.063 -0.022 10.400 1.00 0.00 H new ATOM 0 HA SER A 57 -8.086 2.453 11.682 1.00 0.00 H new ATOM 0 HB2 SER A 57 -6.644 0.434 10.988 1.00 0.00 H new ATOM 0 HB3 SER A 57 -6.925 0.911 9.325 1.00 0.00 H new ATOM 0 HG SER A 57 -5.193 2.136 9.742 1.00 0.00 H new ATOM 883 N LEU A 58 -9.514 2.361 8.767 1.00 0.00 N ATOM 884 CA LEU A 58 -10.029 3.211 7.655 1.00 0.00 C ATOM 885 C LEU A 58 -11.540 3.384 7.802 1.00 0.00 C ATOM 886 O LEU A 58 -12.158 2.778 8.655 1.00 0.00 O ATOM 887 CB LEU A 58 -9.731 2.551 6.309 1.00 0.00 C ATOM 888 CG LEU A 58 -8.407 1.786 6.365 1.00 0.00 C ATOM 889 CD1 LEU A 58 -8.150 1.139 5.004 1.00 0.00 C ATOM 890 CD2 LEU A 58 -7.262 2.753 6.684 1.00 0.00 C ATOM 0 H LEU A 58 -9.857 1.400 8.766 1.00 0.00 H new ATOM 0 HA LEU A 58 -9.538 4.183 7.697 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -10.540 1.870 6.045 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -9.686 3.310 5.528 1.00 0.00 H new ATOM 0 HG LEU A 58 -8.461 1.022 7.141 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -7.208 0.591 5.034 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -8.962 0.452 4.769 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.096 1.912 4.238 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.322 2.203 6.723 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -7.204 3.517 5.909 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -7.445 3.228 7.648 1.00 0.00 H new ATOM 902 N PHE A 59 -12.133 4.209 6.976 1.00 0.00 N ATOM 903 CA PHE A 59 -13.607 4.434 7.060 1.00 0.00 C ATOM 904 C PHE A 59 -14.291 3.843 5.825 1.00 0.00 C ATOM 905 O PHE A 59 -14.066 4.275 4.717 1.00 0.00 O ATOM 906 CB PHE A 59 -13.887 5.936 7.131 1.00 0.00 C ATOM 907 CG PHE A 59 -13.749 6.405 8.559 1.00 0.00 C ATOM 908 CD1 PHE A 59 -14.812 6.242 9.456 1.00 0.00 C ATOM 909 CD2 PHE A 59 -12.558 7.005 8.987 1.00 0.00 C ATOM 910 CE1 PHE A 59 -14.683 6.679 10.780 1.00 0.00 C ATOM 911 CE2 PHE A 59 -12.430 7.440 10.311 1.00 0.00 C ATOM 912 CZ PHE A 59 -13.493 7.277 11.208 1.00 0.00 C ATOM 0 H PHE A 59 -11.657 4.738 6.245 1.00 0.00 H new ATOM 0 HA PHE A 59 -13.998 3.947 7.954 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -13.191 6.477 6.490 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -14.891 6.148 6.762 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -15.731 5.780 9.127 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -11.738 7.132 8.295 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -15.503 6.554 11.472 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -11.511 7.902 10.641 1.00 0.00 H new ATOM 0 HZ PHE A 59 -13.394 7.613 12.230 1.00 0.00 H new ATOM 922 N MET A 60 -15.126 2.856 6.010 1.00 0.00 N ATOM 923 CA MET A 60 -15.819 2.232 4.845 1.00 0.00 C ATOM 924 C MET A 60 -17.003 3.099 4.405 1.00 0.00 C ATOM 925 O MET A 60 -17.681 3.700 5.214 1.00 0.00 O ATOM 926 CB MET A 60 -16.326 0.844 5.242 1.00 0.00 C ATOM 927 CG MET A 60 -16.124 -0.127 4.077 1.00 0.00 C ATOM 928 SD MET A 60 -14.390 -0.641 4.016 1.00 0.00 S ATOM 929 CE MET A 60 -14.457 -1.469 2.408 1.00 0.00 C ATOM 0 H MET A 60 -15.359 2.454 6.918 1.00 0.00 H new ATOM 0 HA MET A 60 -15.115 2.147 4.017 1.00 0.00 H new ATOM 0 HB2 MET A 60 -15.791 0.488 6.123 1.00 0.00 H new ATOM 0 HB3 MET A 60 -17.382 0.894 5.509 1.00 0.00 H new ATOM 0 HG2 MET A 60 -16.769 -0.997 4.199 1.00 0.00 H new ATOM 0 HG3 MET A 60 -16.407 0.350 3.139 1.00 0.00 H new ATOM 0 HE1 MET A 60 -13.473 -1.871 2.164 1.00 0.00 H new ATOM 0 HE2 MET A 60 -15.182 -2.282 2.447 1.00 0.00 H new ATOM 0 HE3 MET A 60 -14.756 -0.753 1.642 1.00 0.00 H new ATOM 939 N CYS A 61 -17.260 3.157 3.124 1.00 0.00 N ATOM 940 CA CYS A 61 -18.403 3.974 2.620 1.00 0.00 C ATOM 941 C CYS A 61 -19.713 3.226 2.889 1.00 0.00 C ATOM 942 O CYS A 61 -19.846 2.062 2.564 1.00 0.00 O ATOM 943 CB CYS A 61 -18.245 4.196 1.113 1.00 0.00 C ATOM 944 SG CYS A 61 -17.958 5.952 0.780 1.00 0.00 S ATOM 0 H CYS A 61 -16.725 2.672 2.403 1.00 0.00 H new ATOM 0 HA CYS A 61 -18.418 4.938 3.129 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -17.412 3.604 0.734 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -19.140 3.859 0.590 1.00 0.00 H new ATOM 0 HG CYS A 61 -18.902 6.408 0.011 1.00 0.00 H new ATOM 1051 N ARG A 69 -14.593 3.398 -1.367 1.00 0.00 N ATOM 1052 CA ARG A 69 -13.285 4.107 -1.284 1.00 0.00 C ATOM 1053 C ARG A 69 -12.968 4.406 0.180 1.00 0.00 C ATOM 1054 O ARG A 69 -13.386 5.411 0.722 1.00 0.00 O ATOM 1055 CB ARG A 69 -13.359 5.422 -2.062 1.00 0.00 C ATOM 1056 CG ARG A 69 -13.364 5.135 -3.567 1.00 0.00 C ATOM 1057 CD ARG A 69 -14.618 4.344 -3.947 1.00 0.00 C ATOM 1058 NE ARG A 69 -14.335 2.885 -3.847 1.00 0.00 N ATOM 1059 CZ ARG A 69 -13.521 2.319 -4.695 1.00 0.00 C ATOM 1060 NH1 ARG A 69 -12.958 3.032 -5.633 1.00 0.00 N ATOM 1061 NH2 ARG A 69 -13.271 1.041 -4.608 1.00 0.00 N ATOM 0 HA ARG A 69 -12.505 3.478 -1.712 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -14.260 5.969 -1.784 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -12.509 6.055 -1.806 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -13.333 6.071 -4.124 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -12.472 4.571 -3.841 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -15.443 4.611 -3.287 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -14.927 4.597 -4.961 1.00 0.00 H new ATOM 0 HE ARG A 69 -14.778 2.329 -3.116 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -13.155 4.030 -5.702 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -12.321 2.590 -6.296 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -13.712 0.484 -3.876 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -12.634 0.600 -5.272 1.00 0.00 H new ATOM 1075 N THR A 70 -12.232 3.548 0.829 1.00 0.00 N ATOM 1076 CA THR A 70 -11.899 3.797 2.257 1.00 0.00 C ATOM 1077 C THR A 70 -10.996 5.023 2.365 1.00 0.00 C ATOM 1078 O THR A 70 -10.513 5.541 1.377 1.00 0.00 O ATOM 1079 CB THR A 70 -11.164 2.591 2.841 1.00 0.00 C ATOM 1080 OG1 THR A 70 -10.754 1.730 1.788 1.00 0.00 O ATOM 1081 CG2 THR A 70 -12.083 1.832 3.798 1.00 0.00 C ATOM 0 H THR A 70 -11.849 2.689 0.434 1.00 0.00 H new ATOM 0 HA THR A 70 -12.824 3.964 2.810 1.00 0.00 H new ATOM 0 HB THR A 70 -10.288 2.937 3.390 1.00 0.00 H new ATOM 0 HG1 THR A 70 -11.499 1.147 1.534 1.00 0.00 H new ATOM 0 HG21 THR A 70 -11.551 0.974 4.210 1.00 0.00 H new ATOM 0 HG22 THR A 70 -12.389 2.493 4.609 1.00 0.00 H new ATOM 0 HG23 THR A 70 -12.965 1.487 3.259 1.00 0.00 H new ATOM 1089 N TYR A 71 -10.749 5.480 3.560 1.00 0.00 N ATOM 1090 CA TYR A 71 -9.865 6.657 3.737 1.00 0.00 C ATOM 1091 C TYR A 71 -9.240 6.598 5.129 1.00 0.00 C ATOM 1092 O TYR A 71 -9.405 5.633 5.846 1.00 0.00 O ATOM 1093 CB TYR A 71 -10.675 7.944 3.584 1.00 0.00 C ATOM 1094 CG TYR A 71 -10.459 8.500 2.196 1.00 0.00 C ATOM 1095 CD1 TYR A 71 -9.197 8.979 1.825 1.00 0.00 C ATOM 1096 CD2 TYR A 71 -11.516 8.532 1.278 1.00 0.00 C ATOM 1097 CE1 TYR A 71 -8.993 9.491 0.538 1.00 0.00 C ATOM 1098 CE2 TYR A 71 -11.311 9.042 -0.009 1.00 0.00 C ATOM 1099 CZ TYR A 71 -10.049 9.522 -0.380 1.00 0.00 C ATOM 1100 OH TYR A 71 -9.848 10.025 -1.648 1.00 0.00 O ATOM 0 H TYR A 71 -11.124 5.086 4.423 1.00 0.00 H new ATOM 0 HA TYR A 71 -9.081 6.647 2.980 1.00 0.00 H new ATOM 0 HB2 TYR A 71 -11.734 7.744 3.749 1.00 0.00 H new ATOM 0 HB3 TYR A 71 -10.368 8.673 4.334 1.00 0.00 H new ATOM 0 HD1 TYR A 71 -8.381 8.954 2.532 1.00 0.00 H new ATOM 0 HD2 TYR A 71 -12.490 8.163 1.563 1.00 0.00 H new ATOM 0 HE1 TYR A 71 -8.020 9.862 0.253 1.00 0.00 H new ATOM 0 HE2 TYR A 71 -12.127 9.065 -0.716 1.00 0.00 H new ATOM 0 HH TYR A 71 -10.684 9.972 -2.157 1.00 0.00 H new ATOM 1110 N LEU A 72 -8.515 7.616 5.504 1.00 0.00 N ATOM 1111 CA LEU A 72 -7.858 7.628 6.843 1.00 0.00 C ATOM 1112 C LEU A 72 -8.391 8.799 7.665 1.00 0.00 C ATOM 1113 O LEU A 72 -8.058 8.954 8.823 1.00 0.00 O ATOM 1114 CB LEU A 72 -6.339 7.778 6.683 1.00 0.00 C ATOM 1115 CG LEU A 72 -5.942 7.685 5.205 1.00 0.00 C ATOM 1116 CD1 LEU A 72 -4.437 7.923 5.070 1.00 0.00 C ATOM 1117 CD2 LEU A 72 -6.280 6.292 4.667 1.00 0.00 C ATOM 0 H LEU A 72 -8.348 8.447 4.936 1.00 0.00 H new ATOM 0 HA LEU A 72 -8.077 6.689 7.351 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -6.017 8.736 7.092 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -5.829 7.001 7.252 1.00 0.00 H new ATOM 0 HG LEU A 72 -6.489 8.437 4.636 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -4.151 7.858 4.020 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -4.189 8.913 5.453 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -3.897 7.168 5.641 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -5.997 6.229 3.616 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -5.733 5.540 5.236 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -7.351 6.114 4.765 1.00 0.00 H new ATOM 1129 N SER A 73 -9.215 9.628 7.083 1.00 0.00 N ATOM 1130 CA SER A 73 -9.758 10.783 7.846 1.00 0.00 C ATOM 1131 C SER A 73 -11.169 11.089 7.357 1.00 0.00 C ATOM 1132 O SER A 73 -11.389 11.324 6.186 1.00 0.00 O ATOM 1133 CB SER A 73 -8.866 12.005 7.628 1.00 0.00 C ATOM 1134 OG SER A 73 -8.810 12.765 8.827 1.00 0.00 O ATOM 0 H SER A 73 -9.533 9.554 6.117 1.00 0.00 H new ATOM 0 HA SER A 73 -9.783 10.540 8.908 1.00 0.00 H new ATOM 0 HB2 SER A 73 -7.864 11.691 7.336 1.00 0.00 H new ATOM 0 HB3 SER A 73 -9.258 12.616 6.815 1.00 0.00 H new ATOM 0 HG SER A 73 -8.237 13.549 8.691 1.00 0.00 H new ATOM 1140 N GLN A 74 -12.128 11.083 8.246 1.00 0.00 N ATOM 1141 CA GLN A 74 -13.527 11.375 7.833 1.00 0.00 C ATOM 1142 C GLN A 74 -13.529 12.577 6.893 1.00 0.00 C ATOM 1143 O GLN A 74 -14.443 12.774 6.121 1.00 0.00 O ATOM 1144 CB GLN A 74 -14.371 11.691 9.071 1.00 0.00 C ATOM 1145 CG GLN A 74 -15.847 11.434 8.763 1.00 0.00 C ATOM 1146 CD GLN A 74 -16.200 9.989 9.121 1.00 0.00 C ATOM 1147 OE1 GLN A 74 -15.780 9.019 8.355 1.00 0.00 O flip ATOM 1148 NE2 GLN A 74 -16.864 9.740 10.107 1.00 0.00 N flip ATOM 0 H GLN A 74 -12.000 10.888 9.239 1.00 0.00 H new ATOM 0 HA GLN A 74 -13.948 10.509 7.323 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -14.051 11.073 9.910 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -14.226 12.730 9.367 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -16.473 12.123 9.330 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -16.046 11.617 7.707 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -17.192 10.498 10.706 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -17.093 8.773 10.337 1.00 0.00 H new ATOM 1157 N ARG A 75 -12.501 13.377 6.947 1.00 0.00 N ATOM 1158 CA ARG A 75 -12.430 14.566 6.055 1.00 0.00 C ATOM 1159 C ARG A 75 -12.243 14.112 4.607 1.00 0.00 C ATOM 1160 O ARG A 75 -12.787 14.695 3.689 1.00 0.00 O ATOM 1161 CB ARG A 75 -11.244 15.436 6.473 1.00 0.00 C ATOM 1162 CG ARG A 75 -11.287 16.765 5.718 1.00 0.00 C ATOM 1163 CD ARG A 75 -9.871 17.156 5.291 1.00 0.00 C ATOM 1164 NE ARG A 75 -9.861 18.578 4.848 1.00 0.00 N ATOM 1165 CZ ARG A 75 -8.769 19.103 4.364 1.00 0.00 C ATOM 1166 NH1 ARG A 75 -7.685 18.383 4.269 1.00 0.00 N ATOM 1167 NH2 ARG A 75 -8.761 20.349 3.975 1.00 0.00 N ATOM 0 H ARG A 75 -11.705 13.257 7.573 1.00 0.00 H new ATOM 0 HA ARG A 75 -13.354 15.139 6.136 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -11.274 15.616 7.548 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -10.309 14.918 6.263 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -11.931 16.677 4.843 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -11.715 17.542 6.352 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -9.178 17.018 6.121 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -9.532 16.509 4.482 1.00 0.00 H new ATOM 0 HE ARG A 75 -10.708 19.141 4.923 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -7.691 17.409 4.573 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -6.831 18.794 3.891 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -9.608 20.912 4.049 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -7.907 20.760 3.597 1.00 0.00 H new ATOM 1181 N ASP A 76 -11.486 13.073 4.391 1.00 0.00 N ATOM 1182 CA ASP A 76 -11.277 12.594 3.001 1.00 0.00 C ATOM 1183 C ASP A 76 -12.489 11.766 2.603 1.00 0.00 C ATOM 1184 O ASP A 76 -12.949 11.800 1.477 1.00 0.00 O ATOM 1185 CB ASP A 76 -10.012 11.740 2.933 1.00 0.00 C ATOM 1186 CG ASP A 76 -8.866 12.467 3.639 1.00 0.00 C ATOM 1187 OD1 ASP A 76 -9.050 13.620 3.993 1.00 0.00 O ATOM 1188 OD2 ASP A 76 -7.823 11.858 3.813 1.00 0.00 O ATOM 0 H ASP A 76 -11.006 12.538 5.115 1.00 0.00 H new ATOM 0 HA ASP A 76 -11.159 13.437 2.321 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -10.188 10.773 3.404 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -9.748 11.545 1.894 1.00 0.00 H new ATOM 1193 N LEU A 77 -13.032 11.046 3.539 1.00 0.00 N ATOM 1194 CA LEU A 77 -14.227 10.245 3.251 1.00 0.00 C ATOM 1195 C LEU A 77 -15.388 11.201 3.106 1.00 0.00 C ATOM 1196 O LEU A 77 -16.287 10.987 2.327 1.00 0.00 O ATOM 1197 CB LEU A 77 -14.495 9.306 4.414 1.00 0.00 C ATOM 1198 CG LEU A 77 -15.581 8.320 4.012 1.00 0.00 C ATOM 1199 CD1 LEU A 77 -14.937 6.979 3.667 1.00 0.00 C ATOM 1200 CD2 LEU A 77 -16.561 8.152 5.174 1.00 0.00 C ATOM 0 H LEU A 77 -12.689 10.984 4.498 1.00 0.00 H new ATOM 0 HA LEU A 77 -14.090 9.658 2.343 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -13.584 8.773 4.686 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -14.806 9.872 5.292 1.00 0.00 H new ATOM 0 HG LEU A 77 -16.121 8.691 3.141 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -15.711 6.268 3.378 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -14.239 7.112 2.840 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -14.401 6.599 4.536 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -17.342 7.446 4.892 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -16.029 7.774 6.047 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -17.011 9.116 5.412 1.00 0.00 H new ATOM 1212 N GLN A 78 -15.368 12.277 3.835 1.00 0.00 N ATOM 1213 CA GLN A 78 -16.472 13.248 3.697 1.00 0.00 C ATOM 1214 C GLN A 78 -16.318 13.874 2.329 1.00 0.00 C ATOM 1215 O GLN A 78 -17.276 14.224 1.661 1.00 0.00 O ATOM 1216 CB GLN A 78 -16.400 14.320 4.790 1.00 0.00 C ATOM 1217 CG GLN A 78 -17.566 15.303 4.632 1.00 0.00 C ATOM 1218 CD GLN A 78 -18.890 14.566 4.848 1.00 0.00 C ATOM 1219 OE1 GLN A 78 -19.409 14.535 5.946 1.00 0.00 O ATOM 1220 NE2 GLN A 78 -19.467 13.969 3.839 1.00 0.00 N ATOM 0 H GLN A 78 -14.644 12.521 4.511 1.00 0.00 H new ATOM 0 HA GLN A 78 -17.439 12.756 3.803 1.00 0.00 H new ATOM 0 HB2 GLN A 78 -16.438 13.852 5.774 1.00 0.00 H new ATOM 0 HB3 GLN A 78 -15.452 14.854 4.727 1.00 0.00 H new ATOM 0 HG2 GLN A 78 -17.469 16.117 5.351 1.00 0.00 H new ATOM 0 HG3 GLN A 78 -17.545 15.751 3.639 1.00 0.00 H new ATOM 0 HE21 GLN A 78 -19.033 13.994 2.916 1.00 0.00 H new ATOM 0 HE22 GLN A 78 -20.351 13.479 3.974 1.00 0.00 H new ATOM 1229 N ALA A 79 -15.099 13.969 1.890 1.00 0.00 N ATOM 1230 CA ALA A 79 -14.849 14.524 0.548 1.00 0.00 C ATOM 1231 C ALA A 79 -15.242 13.463 -0.470 1.00 0.00 C ATOM 1232 O ALA A 79 -15.495 13.756 -1.622 1.00 0.00 O ATOM 1233 CB ALA A 79 -13.366 14.864 0.398 1.00 0.00 C ATOM 0 H ALA A 79 -14.267 13.684 2.407 1.00 0.00 H new ATOM 0 HA ALA A 79 -15.429 15.434 0.394 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -13.185 15.274 -0.596 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -13.083 15.600 1.151 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -12.770 13.961 0.532 1.00 0.00 H new ATOM 1239 N HIS A 80 -15.314 12.222 -0.055 1.00 0.00 N ATOM 1240 CA HIS A 80 -15.705 11.163 -1.027 1.00 0.00 C ATOM 1241 C HIS A 80 -17.188 11.323 -1.334 1.00 0.00 C ATOM 1242 O HIS A 80 -17.609 11.328 -2.473 1.00 0.00 O ATOM 1243 CB HIS A 80 -15.437 9.771 -0.449 1.00 0.00 C ATOM 1244 CG HIS A 80 -15.957 8.731 -1.401 1.00 0.00 C ATOM 1245 ND1 HIS A 80 -15.217 8.275 -2.480 1.00 0.00 N ATOM 1246 CD2 HIS A 80 -17.145 8.051 -1.447 1.00 0.00 C ATOM 1247 CE1 HIS A 80 -15.965 7.359 -3.124 1.00 0.00 C ATOM 1248 NE2 HIS A 80 -17.151 7.185 -2.534 1.00 0.00 N ATOM 0 H HIS A 80 -15.123 11.904 0.895 1.00 0.00 H new ATOM 0 HA HIS A 80 -15.115 11.266 -1.938 1.00 0.00 H new ATOM 0 HB2 HIS A 80 -14.368 9.631 -0.287 1.00 0.00 H new ATOM 0 HB3 HIS A 80 -15.922 9.668 0.522 1.00 0.00 H new ATOM 0 HD1 HIS A 80 -14.278 8.578 -2.739 1.00 0.00 H new ATOM 0 HD2 HIS A 80 -17.956 8.170 -0.744 1.00 0.00 H new ATOM 0 HE1 HIS A 80 -15.645 6.830 -4.009 1.00 0.00 H new ATOM 1256 N ILE A 81 -17.978 11.474 -0.313 1.00 0.00 N ATOM 1257 CA ILE A 81 -19.441 11.658 -0.514 1.00 0.00 C ATOM 1258 C ILE A 81 -19.685 12.861 -1.413 1.00 0.00 C ATOM 1259 O ILE A 81 -20.338 12.773 -2.428 1.00 0.00 O ATOM 1260 CB ILE A 81 -20.128 11.940 0.828 1.00 0.00 C ATOM 1261 CG1 ILE A 81 -19.429 11.180 1.946 1.00 0.00 C ATOM 1262 CG2 ILE A 81 -21.603 11.533 0.775 1.00 0.00 C ATOM 1263 CD1 ILE A 81 -19.286 9.705 1.579 1.00 0.00 C ATOM 0 H ILE A 81 -17.672 11.478 0.660 1.00 0.00 H new ATOM 0 HA ILE A 81 -19.842 10.749 -0.962 1.00 0.00 H new ATOM 0 HB ILE A 81 -20.065 13.010 1.025 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -18.445 11.613 2.129 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -19.997 11.278 2.871 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -22.073 11.741 1.736 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -22.109 12.100 -0.006 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -21.679 10.468 0.557 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -18.784 9.176 2.389 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -20.274 9.272 1.420 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -18.698 9.613 0.666 1.00 0.00 H new ATOM 1275 N ASN A 82 -19.169 13.990 -1.030 1.00 0.00 N ATOM 1276 CA ASN A 82 -19.383 15.219 -1.833 1.00 0.00 C ATOM 1277 C ASN A 82 -18.723 15.067 -3.190 1.00 0.00 C ATOM 1278 O ASN A 82 -19.013 15.802 -4.112 1.00 0.00 O ATOM 1279 CB ASN A 82 -18.772 16.417 -1.104 1.00 0.00 C ATOM 1280 CG ASN A 82 -19.020 16.282 0.398 1.00 0.00 C ATOM 1281 OD1 ASN A 82 -18.085 16.634 1.235 1.00 0.00 O flip ATOM 1282 ND2 ASN A 82 -20.078 15.852 0.815 1.00 0.00 N flip ATOM 0 H ASN A 82 -18.605 14.115 -0.190 1.00 0.00 H new ATOM 0 HA ASN A 82 -20.453 15.378 -1.968 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -17.702 16.470 -1.303 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -19.211 17.344 -1.474 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -20.810 15.576 0.160 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -20.234 15.767 1.819 1.00 0.00 H new ATOM 1289 N HIS A 83 -17.815 14.144 -3.325 1.00 0.00 N ATOM 1290 CA HIS A 83 -17.135 14.005 -4.632 1.00 0.00 C ATOM 1291 C HIS A 83 -17.928 13.119 -5.598 1.00 0.00 C ATOM 1292 O HIS A 83 -17.859 13.313 -6.796 1.00 0.00 O ATOM 1293 CB HIS A 83 -15.743 13.409 -4.436 1.00 0.00 C ATOM 1294 CG HIS A 83 -14.791 14.496 -4.022 1.00 0.00 C ATOM 1295 ND1 HIS A 83 -14.988 15.671 -3.341 1.00 0.00 N flip ATOM 1296 CD2 HIS A 83 -13.435 14.444 -4.310 1.00 0.00 C flip ATOM 1297 CE1 HIS A 83 -13.775 16.337 -3.209 1.00 0.00 C flip ATOM 1298 NE2 HIS A 83 -12.872 15.560 -3.807 1.00 0.00 N flip ATOM 0 H HIS A 83 -17.520 13.492 -2.598 1.00 0.00 H new ATOM 0 HA HIS A 83 -17.060 15.002 -5.066 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -15.773 12.627 -3.677 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -15.401 12.943 -5.360 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -12.924 13.654 -4.840 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -13.601 17.286 -2.723 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -11.879 15.782 -3.875 1.00 0.00 H new ATOM 1307 N ARG A 84 -18.640 12.128 -5.109 1.00 0.00 N ATOM 1308 CA ARG A 84 -19.379 11.221 -6.046 1.00 0.00 C ATOM 1309 C ARG A 84 -20.843 11.024 -5.645 1.00 0.00 C ATOM 1310 O ARG A 84 -21.671 10.704 -6.474 1.00 0.00 O ATOM 1311 CB ARG A 84 -18.676 9.866 -6.068 1.00 0.00 C ATOM 1312 CG ARG A 84 -17.229 10.046 -5.603 1.00 0.00 C ATOM 1313 CD ARG A 84 -16.454 8.752 -5.831 1.00 0.00 C ATOM 1314 NE ARG A 84 -16.150 8.601 -7.282 1.00 0.00 N ATOM 1315 CZ ARG A 84 -15.683 7.470 -7.736 1.00 0.00 C ATOM 1316 NH1 ARG A 84 -15.482 6.472 -6.919 1.00 0.00 N ATOM 1317 NH2 ARG A 84 -15.417 7.336 -9.007 1.00 0.00 N ATOM 0 H ARG A 84 -18.740 11.911 -4.117 1.00 0.00 H new ATOM 0 HA ARG A 84 -19.376 11.686 -7.032 1.00 0.00 H new ATOM 0 HB2 ARG A 84 -19.195 9.162 -5.418 1.00 0.00 H new ATOM 0 HB3 ARG A 84 -18.699 9.447 -7.074 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -16.760 10.864 -6.150 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -17.206 10.314 -4.547 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -15.529 8.764 -5.255 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -17.037 7.900 -5.481 1.00 0.00 H new ATOM 0 HE ARG A 84 -16.307 9.381 -7.920 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -15.690 6.576 -5.926 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -15.117 5.588 -7.274 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -15.574 8.115 -9.646 1.00 0.00 H new ATOM 0 HH22 ARG A 84 -15.052 6.452 -9.361 1.00 0.00 H new ATOM 1331 N HIS A 85 -21.172 11.187 -4.396 1.00 0.00 N ATOM 1332 CA HIS A 85 -22.581 10.981 -3.967 1.00 0.00 C ATOM 1333 C HIS A 85 -23.271 12.333 -3.865 1.00 0.00 C ATOM 1334 O HIS A 85 -24.339 12.543 -4.405 1.00 0.00 O ATOM 1335 CB HIS A 85 -22.592 10.287 -2.604 1.00 0.00 C ATOM 1336 CG HIS A 85 -21.621 9.133 -2.618 1.00 0.00 C ATOM 1337 ND1 HIS A 85 -22.021 7.831 -2.359 1.00 0.00 N ATOM 1338 CD2 HIS A 85 -20.267 9.069 -2.851 1.00 0.00 C ATOM 1339 CE1 HIS A 85 -20.930 7.047 -2.440 1.00 0.00 C ATOM 1340 NE2 HIS A 85 -19.834 7.750 -2.737 1.00 0.00 N ATOM 0 H HIS A 85 -20.526 11.454 -3.653 1.00 0.00 H new ATOM 0 HA HIS A 85 -23.108 10.360 -4.692 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -22.320 10.995 -1.821 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -23.596 9.929 -2.375 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -19.636 9.913 -3.087 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -20.940 5.978 -2.284 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -18.884 7.397 -2.855 1.00 0.00 H new