USER MOD reduce.3.24.130724 H: found=0, std=0, add=575, rem=0, adj=27 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 82 ASN : amide:sc= -6.84! C(o=-10!,f=-18!) USER MOD Set 1.2: A 83 HIS :FLIP no HD1:sc= -3.45! C(o=-13!,f=-10!) USER MOD Set 2.1: A 61 CYS SG : rot -170:sc= -2.86! USER MOD Set 2.2: A 80 HIS : no HD1:sc= -11.9! C(o=-16!,f=-33!) USER MOD Set 2.3: A 85 HIS :FLIP no HD1:sc= -0.738 F(o=-17!,f=-16) USER MOD Set 3.1: A 53 CYS SG : rot 160:sc= 0.529 USER MOD Set 3.2: A 57 SER OG : rot -146:sc= 0.615 USER MOD Set 4.1: A 20 CYS SG : rot -178:sc= -3.82! USER MOD Set 4.2: A 22 HIS : no HE2:sc= -3.55! C(o=-4.3!,f=-13!) USER MOD Set 4.3: A 40 CYS SG : rot 50:sc= 2.91 USER MOD Set 4.4: A 43 CYS SG : rot 163:sc= 0.125 USER MOD Set 5.1: A 26 TYR OH : rot 113:sc= 0.103 USER MOD Set 5.2: A 52 GLN : amide:sc= -3.97! C(o=-3.9!,f=-4.3!) USER MOD Set 6.1: A 21 LYS NZ :NH3+ 149:sc= -0.271 (180deg=-0.924!) USER MOD Set 6.2: A 71 TYR OH : rot 180:sc= 0 USER MOD Set 7.1: A 4 CYS SG : rot 163:sc= -1.77! USER MOD Set 7.2: A 7 CYS SG : rot -170:sc= 0.942! USER MOD Set 7.3: A 25 CYS SG : rot 124:sc= -6.05! USER MOD Set 7.4: A 28 CYS SG : rot 171:sc= -2.85! USER MOD Single : A 6 LYS NZ :NH3+ 147:sc= -0.219 (180deg=-1.43!) 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 -149:sc= -0.25 (180deg=-2.69!) USER MOD Single : A 32 HIS : no HD1:sc= -0.78 K(o=-0.78,f=-2!) USER MOD Single : A 34 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.568) USER MOD Single : A 39 MET CE :methyl -176:sc= -0.123 (180deg=-0.157) USER MOD Single : A 44 SER OG : rot -84:sc= -0.0949! USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=-0.0064) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.16 USER MOD Single : A 60 MET CE :methyl -177:sc= 0 (180deg=-0.0119) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0.0945 USER MOD Single : A 73 SER OG : rot 180:sc= -0.109 USER MOD Single : A 74 GLN :FLIP amide:sc= 0 F(o=-0.92,f=0) USER MOD Single : A 78 GLN : amide:sc= -0.0923 X(o=-0.092,f=0) USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 3 -13.805 -8.884 3.649 1.00 0.00 N ATOM 38 CA PHE A 3 -13.617 -9.961 2.637 1.00 0.00 C ATOM 39 C PHE A 3 -12.782 -9.421 1.474 1.00 0.00 C ATOM 40 O PHE A 3 -13.239 -8.604 0.700 1.00 0.00 O ATOM 41 CB PHE A 3 -14.982 -10.415 2.115 1.00 0.00 C ATOM 42 CG PHE A 3 -15.745 -11.099 3.223 1.00 0.00 C ATOM 43 CD1 PHE A 3 -15.379 -12.386 3.634 1.00 0.00 C ATOM 44 CD2 PHE A 3 -16.819 -10.447 3.840 1.00 0.00 C ATOM 45 CE1 PHE A 3 -16.086 -13.021 4.662 1.00 0.00 C ATOM 46 CE2 PHE A 3 -17.526 -11.082 4.868 1.00 0.00 C ATOM 47 CZ PHE A 3 -17.161 -12.368 5.279 1.00 0.00 C ATOM 0 HA PHE A 3 -13.104 -10.807 3.095 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -15.546 -9.558 1.747 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -14.853 -11.096 1.274 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -14.551 -12.889 3.158 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -17.102 -9.454 3.523 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -15.803 -14.014 4.979 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -18.354 -10.578 5.344 1.00 0.00 H new ATOM 0 HZ PHE A 3 -17.708 -12.857 6.072 1.00 0.00 H new ATOM 57 N CYS A 4 -11.559 -9.864 1.345 1.00 0.00 N ATOM 58 CA CYS A 4 -10.701 -9.368 0.235 1.00 0.00 C ATOM 59 C CYS A 4 -11.480 -9.384 -1.076 1.00 0.00 C ATOM 60 O CYS A 4 -12.312 -10.238 -1.309 1.00 0.00 O ATOM 61 CB CYS A 4 -9.483 -10.273 0.103 1.00 0.00 C ATOM 62 SG CYS A 4 -8.132 -9.357 -0.685 1.00 0.00 S ATOM 0 H CYS A 4 -11.119 -10.548 1.961 1.00 0.00 H new ATOM 0 HA CYS A 4 -10.388 -8.347 0.453 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -9.172 -10.627 1.086 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.733 -11.154 -0.489 1.00 0.00 H new ATOM 0 HG CYS A 4 -7.008 -9.974 -0.472 1.00 0.00 H new ATOM 67 N ASP A 5 -11.211 -8.444 -1.937 1.00 0.00 N ATOM 68 CA ASP A 5 -11.927 -8.400 -3.236 1.00 0.00 C ATOM 69 C ASP A 5 -11.250 -9.356 -4.219 1.00 0.00 C ATOM 70 O ASP A 5 -11.832 -9.742 -5.213 1.00 0.00 O ATOM 71 CB ASP A 5 -11.884 -6.977 -3.795 1.00 0.00 C ATOM 72 CG ASP A 5 -13.295 -6.541 -4.190 1.00 0.00 C ATOM 73 OD1 ASP A 5 -13.991 -7.336 -4.800 1.00 0.00 O ATOM 74 OD2 ASP A 5 -13.657 -5.418 -3.877 1.00 0.00 O ATOM 0 H ASP A 5 -10.524 -7.704 -1.795 1.00 0.00 H new ATOM 0 HA ASP A 5 -12.965 -8.700 -3.091 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.476 -6.294 -3.049 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.223 -6.935 -4.661 1.00 0.00 H new ATOM 79 N LYS A 6 -10.025 -9.739 -3.950 1.00 0.00 N ATOM 80 CA LYS A 6 -9.315 -10.667 -4.877 1.00 0.00 C ATOM 81 C LYS A 6 -9.347 -12.091 -4.321 1.00 0.00 C ATOM 82 O LYS A 6 -9.706 -13.028 -5.007 1.00 0.00 O ATOM 83 CB LYS A 6 -7.857 -10.220 -5.033 1.00 0.00 C ATOM 84 CG LYS A 6 -7.524 -10.046 -6.519 1.00 0.00 C ATOM 85 CD LYS A 6 -7.606 -11.398 -7.234 1.00 0.00 C ATOM 86 CE LYS A 6 -8.533 -11.281 -8.446 1.00 0.00 C ATOM 87 NZ LYS A 6 -8.136 -10.099 -9.263 1.00 0.00 N ATOM 0 H LYS A 6 -9.490 -9.449 -3.131 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.813 -10.648 -5.846 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.696 -9.282 -4.502 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.191 -10.958 -4.585 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.218 -9.341 -6.976 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.524 -9.626 -6.630 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.612 -11.714 -7.552 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.979 -12.161 -6.550 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.478 -12.188 -9.048 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.567 -11.179 -8.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.317 -10.295 -10.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.690 -9.270 -8.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.123 -9.906 -9.125 1.00 0.00 H new ATOM 101 N CYS A 7 -8.960 -12.264 -3.091 1.00 0.00 N ATOM 102 CA CYS A 7 -8.949 -13.631 -2.497 1.00 0.00 C ATOM 103 C CYS A 7 -10.338 -13.992 -1.962 1.00 0.00 C ATOM 104 O CYS A 7 -10.621 -15.139 -1.682 1.00 0.00 O ATOM 105 CB CYS A 7 -7.937 -13.673 -1.352 1.00 0.00 C ATOM 106 SG CYS A 7 -6.409 -12.858 -1.875 1.00 0.00 S ATOM 0 H CYS A 7 -8.650 -11.518 -2.468 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.671 -14.351 -3.267 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.345 -13.176 -0.472 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.733 -14.706 -1.069 1.00 0.00 H new ATOM 0 HG CYS A 7 -5.478 -13.074 -0.994 1.00 0.00 H new ATOM 111 N GLY A 8 -11.207 -13.032 -1.818 1.00 0.00 N ATOM 112 CA GLY A 8 -12.570 -13.342 -1.300 1.00 0.00 C ATOM 113 C GLY A 8 -12.462 -13.929 0.109 1.00 0.00 C ATOM 114 O GLY A 8 -13.429 -14.405 0.669 1.00 0.00 O ATOM 0 H GLY A 8 -11.035 -12.050 -2.035 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.178 -12.437 -1.282 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.070 -14.049 -1.962 1.00 0.00 H new ATOM 118 N LEU A 9 -11.291 -13.894 0.687 1.00 0.00 N ATOM 119 CA LEU A 9 -11.115 -14.444 2.063 1.00 0.00 C ATOM 120 C LEU A 9 -11.218 -13.295 3.067 1.00 0.00 C ATOM 121 O LEU A 9 -11.026 -12.146 2.719 1.00 0.00 O ATOM 122 CB LEU A 9 -9.731 -15.099 2.175 1.00 0.00 C ATOM 123 CG LEU A 9 -9.853 -16.621 2.037 1.00 0.00 C ATOM 124 CD1 LEU A 9 -10.335 -16.974 0.628 1.00 0.00 C ATOM 125 CD2 LEU A 9 -8.481 -17.258 2.275 1.00 0.00 C ATOM 0 H LEU A 9 -10.447 -13.507 0.265 1.00 0.00 H new ATOM 0 HA LEU A 9 -11.884 -15.188 2.270 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.072 -14.708 1.400 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -9.279 -14.849 3.135 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.569 -16.996 2.769 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.421 -18.056 0.533 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.308 -16.516 0.451 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.620 -16.601 -0.105 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.561 -18.341 2.178 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.771 -16.879 1.539 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.133 -17.008 3.277 1.00 0.00 H new ATOM 137 N PRO A 10 -11.517 -13.589 4.308 1.00 0.00 N ATOM 138 CA PRO A 10 -11.642 -12.543 5.357 1.00 0.00 C ATOM 139 C PRO A 10 -10.302 -11.884 5.680 1.00 0.00 C ATOM 140 O PRO A 10 -9.472 -12.420 6.386 1.00 0.00 O ATOM 141 CB PRO A 10 -12.191 -13.278 6.571 1.00 0.00 C ATOM 142 CG PRO A 10 -11.861 -14.720 6.356 1.00 0.00 C ATOM 143 CD PRO A 10 -11.770 -14.936 4.843 1.00 0.00 C ATOM 0 HA PRO A 10 -12.289 -11.729 5.030 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.739 -12.906 7.491 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.267 -13.132 6.663 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.919 -14.976 6.840 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.628 -15.361 6.792 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.966 -15.626 4.586 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.692 -15.358 4.443 1.00 0.00 H new ATOM 151 N ILE A 11 -10.105 -10.719 5.150 1.00 0.00 N ATOM 152 CA ILE A 11 -8.841 -9.965 5.377 1.00 0.00 C ATOM 153 C ILE A 11 -8.517 -9.896 6.870 1.00 0.00 C ATOM 154 O ILE A 11 -9.272 -9.364 7.660 1.00 0.00 O ATOM 155 CB ILE A 11 -9.018 -8.547 4.831 1.00 0.00 C ATOM 156 CG1 ILE A 11 -9.211 -8.601 3.314 1.00 0.00 C ATOM 157 CG2 ILE A 11 -7.773 -7.727 5.144 1.00 0.00 C ATOM 158 CD1 ILE A 11 -9.804 -7.276 2.828 1.00 0.00 C ATOM 0 H ILE A 11 -10.781 -10.242 4.553 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.021 -10.472 4.868 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.891 -8.088 5.295 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.257 -8.787 2.822 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.872 -9.426 3.050 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.896 -6.716 4.756 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.626 -7.686 6.223 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.905 -8.191 4.677 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.942 -7.314 1.747 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.767 -7.109 3.311 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.126 -6.460 3.079 1.00 0.00 H new ATOM 170 N LYS A 12 -7.379 -10.408 7.255 1.00 0.00 N ATOM 171 CA LYS A 12 -6.979 -10.350 8.687 1.00 0.00 C ATOM 172 C LYS A 12 -6.257 -9.024 8.922 1.00 0.00 C ATOM 173 O LYS A 12 -6.332 -8.439 9.984 1.00 0.00 O ATOM 174 CB LYS A 12 -6.037 -11.515 9.006 1.00 0.00 C ATOM 175 CG LYS A 12 -6.658 -12.824 8.515 1.00 0.00 C ATOM 176 CD LYS A 12 -6.314 -13.951 9.492 1.00 0.00 C ATOM 177 CE LYS A 12 -4.800 -13.996 9.704 1.00 0.00 C ATOM 178 NZ LYS A 12 -4.364 -15.412 9.875 1.00 0.00 N ATOM 0 H LYS A 12 -6.709 -10.865 6.636 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.856 -10.423 9.330 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.071 -11.357 8.527 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.856 -11.566 10.080 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.740 -12.717 8.433 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.285 -13.065 7.520 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.821 -13.790 10.443 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.666 -14.906 9.101 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.289 -13.547 8.852 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.528 -13.412 10.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.335 -15.443 10.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.842 -15.825 10.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.611 -15.956 9.024 1.00 0.00 H new ATOM 192 N VAL A 13 -5.574 -8.543 7.916 1.00 0.00 N ATOM 193 CA VAL A 13 -4.853 -7.250 8.029 1.00 0.00 C ATOM 194 C VAL A 13 -5.119 -6.462 6.751 1.00 0.00 C ATOM 195 O VAL A 13 -5.189 -7.021 5.678 1.00 0.00 O ATOM 196 CB VAL A 13 -3.362 -7.504 8.159 1.00 0.00 C ATOM 197 CG1 VAL A 13 -2.727 -6.420 9.030 1.00 0.00 C ATOM 198 CG2 VAL A 13 -3.128 -8.876 8.794 1.00 0.00 C ATOM 0 H VAL A 13 -5.487 -9.002 7.009 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.194 -6.699 8.905 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.906 -7.482 7.169 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.657 -6.606 9.120 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.888 -5.444 8.572 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.183 -6.435 10.020 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.057 -9.056 8.886 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.587 -8.903 9.782 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.573 -9.648 8.166 1.00 0.00 H new ATOM 208 N TYR A 14 -5.288 -5.181 6.838 1.00 0.00 N ATOM 209 CA TYR A 14 -5.586 -4.416 5.601 1.00 0.00 C ATOM 210 C TYR A 14 -4.308 -4.116 4.834 1.00 0.00 C ATOM 211 O TYR A 14 -3.573 -3.202 5.154 1.00 0.00 O ATOM 212 CB TYR A 14 -6.271 -3.103 5.946 1.00 0.00 C ATOM 213 CG TYR A 14 -7.762 -3.311 6.102 1.00 0.00 C ATOM 214 CD1 TYR A 14 -8.262 -4.422 6.798 1.00 0.00 C ATOM 215 CD2 TYR A 14 -8.648 -2.379 5.556 1.00 0.00 C ATOM 216 CE1 TYR A 14 -9.644 -4.595 6.941 1.00 0.00 C ATOM 217 CE2 TYR A 14 -10.029 -2.550 5.701 1.00 0.00 C ATOM 218 CZ TYR A 14 -10.528 -3.658 6.393 1.00 0.00 C ATOM 219 OH TYR A 14 -11.889 -3.828 6.537 1.00 0.00 O ATOM 0 H TYR A 14 -5.235 -4.634 7.697 1.00 0.00 H new ATOM 0 HA TYR A 14 -6.245 -5.024 4.981 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.855 -2.700 6.869 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.080 -2.369 5.163 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.581 -5.144 7.224 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.265 -1.523 5.020 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -10.028 -5.452 7.474 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -10.710 -1.826 5.278 1.00 0.00 H new ATOM 0 HH TYR A 14 -12.359 -3.088 6.099 1.00 0.00 H new ATOM 229 N GLY A 15 -4.063 -4.857 3.799 1.00 0.00 N ATOM 230 CA GLY A 15 -2.862 -4.595 2.970 1.00 0.00 C ATOM 231 C GLY A 15 -3.163 -3.366 2.138 1.00 0.00 C ATOM 232 O GLY A 15 -3.636 -3.457 1.025 1.00 0.00 O ATOM 0 H GLY A 15 -4.644 -5.636 3.489 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.987 -4.431 3.599 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.640 -5.449 2.331 1.00 0.00 H new ATOM 236 N ARG A 16 -2.925 -2.220 2.693 1.00 0.00 N ATOM 237 CA ARG A 16 -3.237 -0.959 1.967 1.00 0.00 C ATOM 238 C ARG A 16 -2.289 -0.775 0.787 1.00 0.00 C ATOM 239 O ARG A 16 -1.094 -0.961 0.905 1.00 0.00 O ATOM 240 CB ARG A 16 -3.108 0.219 2.930 1.00 0.00 C ATOM 241 CG ARG A 16 -3.505 1.515 2.220 1.00 0.00 C ATOM 242 CD ARG A 16 -4.575 2.237 3.041 1.00 0.00 C ATOM 243 NE ARG A 16 -4.812 3.594 2.474 1.00 0.00 N ATOM 244 CZ ARG A 16 -3.910 4.527 2.615 1.00 0.00 C ATOM 245 NH1 ARG A 16 -2.798 4.268 3.249 1.00 0.00 N ATOM 246 NH2 ARG A 16 -4.118 5.719 2.126 1.00 0.00 N ATOM 0 H ARG A 16 -2.526 -2.097 3.623 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.256 -1.009 1.584 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.745 0.061 3.800 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.083 0.292 3.294 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.632 2.156 2.095 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.884 1.295 1.222 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.501 1.663 3.034 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.257 2.317 4.081 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.679 3.794 1.976 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.635 3.337 3.633 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.093 4.996 3.360 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.987 5.923 1.632 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.412 6.446 2.237 1.00 0.00 H new ATOM 260 N MET A 17 -2.826 -0.407 -0.348 1.00 0.00 N ATOM 261 CA MET A 17 -1.979 -0.201 -1.556 1.00 0.00 C ATOM 262 C MET A 17 -2.083 1.254 -2.018 1.00 0.00 C ATOM 263 O MET A 17 -3.173 1.788 -2.150 1.00 0.00 O ATOM 264 CB MET A 17 -2.467 -1.080 -2.715 1.00 0.00 C ATOM 265 CG MET A 17 -3.235 -2.305 -2.206 1.00 0.00 C ATOM 266 SD MET A 17 -2.132 -3.377 -1.260 1.00 0.00 S ATOM 267 CE MET A 17 -1.023 -3.830 -2.622 1.00 0.00 C ATOM 0 H MET A 17 -3.822 -0.240 -0.488 1.00 0.00 H new ATOM 0 HA MET A 17 -0.953 -0.459 -1.291 1.00 0.00 H new ATOM 0 HB2 MET A 17 -3.109 -0.494 -3.372 1.00 0.00 H new ATOM 0 HB3 MET A 17 -1.614 -1.406 -3.310 1.00 0.00 H new ATOM 0 HG2 MET A 17 -4.070 -1.987 -1.582 1.00 0.00 H new ATOM 0 HG3 MET A 17 -3.657 -2.855 -3.047 1.00 0.00 H new ATOM 0 HE1 MET A 17 -0.636 -4.835 -2.457 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.573 -3.803 -3.563 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.194 -3.124 -2.666 1.00 0.00 H new ATOM 277 N ILE A 18 -0.963 1.884 -2.290 1.00 0.00 N ATOM 278 CA ILE A 18 -0.986 3.299 -2.773 1.00 0.00 C ATOM 279 C ILE A 18 -0.414 3.351 -4.199 1.00 0.00 C ATOM 280 O ILE A 18 0.338 2.484 -4.588 1.00 0.00 O ATOM 281 CB ILE A 18 -0.131 4.178 -1.852 1.00 0.00 C ATOM 282 CG1 ILE A 18 0.911 3.328 -1.142 1.00 0.00 C ATOM 283 CG2 ILE A 18 -1.022 4.853 -0.806 1.00 0.00 C ATOM 284 CD1 ILE A 18 1.831 4.233 -0.318 1.00 0.00 C ATOM 0 H ILE A 18 -0.033 1.476 -2.197 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.012 3.667 -2.769 1.00 0.00 H new ATOM 0 HB ILE A 18 0.368 4.937 -2.455 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.422 2.601 -0.494 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.494 2.765 -1.870 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.410 5.476 -0.154 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.766 5.473 -1.307 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.526 4.091 -0.211 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.578 3.625 0.192 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.329 4.943 -0.978 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.241 4.776 0.420 1.00 0.00 H new ATOM 296 N PRO A 19 -0.757 4.356 -4.978 1.00 0.00 N ATOM 297 CA PRO A 19 -1.676 5.455 -4.569 1.00 0.00 C ATOM 298 C PRO A 19 -3.140 5.041 -4.704 1.00 0.00 C ATOM 299 O PRO A 19 -4.043 5.788 -4.385 1.00 0.00 O ATOM 300 CB PRO A 19 -1.348 6.576 -5.554 1.00 0.00 C ATOM 301 CG PRO A 19 -0.889 5.883 -6.794 1.00 0.00 C ATOM 302 CD PRO A 19 -0.288 4.541 -6.362 1.00 0.00 C ATOM 0 HA PRO A 19 -1.544 5.740 -3.525 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -2.222 7.197 -5.750 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.573 7.233 -5.160 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.722 5.729 -7.480 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.149 6.485 -7.321 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.624 3.729 -7.007 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.801 4.559 -6.413 1.00 0.00 H new ATOM 310 N CYS A 20 -3.375 3.847 -5.173 1.00 0.00 N ATOM 311 CA CYS A 20 -4.773 3.368 -5.330 1.00 0.00 C ATOM 312 C CYS A 20 -5.514 3.587 -4.018 1.00 0.00 C ATOM 313 O CYS A 20 -6.697 3.865 -3.994 1.00 0.00 O ATOM 314 CB CYS A 20 -4.761 1.875 -5.665 1.00 0.00 C ATOM 315 SG CYS A 20 -5.746 1.577 -7.152 1.00 0.00 S ATOM 0 H CYS A 20 -2.655 3.182 -5.455 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.268 3.914 -6.133 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.737 1.536 -5.821 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.163 1.302 -4.830 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.772 0.303 -7.407 1.00 0.00 H new ATOM 320 N LYS A 21 -4.823 3.452 -2.921 1.00 0.00 N ATOM 321 CA LYS A 21 -5.471 3.636 -1.602 1.00 0.00 C ATOM 322 C LYS A 21 -6.457 2.497 -1.406 1.00 0.00 C ATOM 323 O LYS A 21 -7.429 2.609 -0.686 1.00 0.00 O ATOM 324 CB LYS A 21 -6.205 4.982 -1.561 1.00 0.00 C ATOM 325 CG LYS A 21 -5.845 5.726 -0.269 1.00 0.00 C ATOM 326 CD LYS A 21 -6.479 7.122 -0.281 1.00 0.00 C ATOM 327 CE LYS A 21 -5.871 7.972 -1.404 1.00 0.00 C ATOM 328 NZ LYS A 21 -5.687 9.371 -0.926 1.00 0.00 N ATOM 0 H LYS A 21 -3.830 3.220 -2.886 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.725 3.632 -0.807 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.931 5.584 -2.427 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -7.282 4.822 -1.612 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.197 5.164 0.596 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.762 5.809 -0.176 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.557 7.038 -0.421 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -6.320 7.610 0.681 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.913 7.553 -1.713 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.522 7.958 -2.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.864 9.794 -1.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.538 9.928 -1.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.531 9.369 0.102 1.00 0.00 H new ATOM 342 N HIS A 22 -6.203 1.392 -2.053 1.00 0.00 N ATOM 343 CA HIS A 22 -7.115 0.226 -1.919 1.00 0.00 C ATOM 344 C HIS A 22 -6.581 -0.690 -0.822 1.00 0.00 C ATOM 345 O HIS A 22 -5.564 -0.404 -0.226 1.00 0.00 O ATOM 346 CB HIS A 22 -7.182 -0.536 -3.244 1.00 0.00 C ATOM 347 CG HIS A 22 -8.042 0.221 -4.218 1.00 0.00 C ATOM 348 ND1 HIS A 22 -7.659 0.430 -5.535 1.00 0.00 N ATOM 349 CD2 HIS A 22 -9.268 0.826 -4.082 1.00 0.00 C ATOM 350 CE1 HIS A 22 -8.638 1.133 -6.136 1.00 0.00 C ATOM 351 NE2 HIS A 22 -9.638 1.399 -5.295 1.00 0.00 N ATOM 0 H HIS A 22 -5.402 1.249 -2.668 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.117 0.568 -1.661 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.180 -0.665 -3.652 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -7.591 -1.533 -3.081 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -6.793 0.110 -5.969 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -9.853 0.853 -3.175 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -8.616 1.443 -7.170 1.00 0.00 H new ATOM 359 N VAL A 23 -7.248 -1.781 -0.542 1.00 0.00 N ATOM 360 CA VAL A 23 -6.749 -2.690 0.530 1.00 0.00 C ATOM 361 C VAL A 23 -7.022 -4.151 0.173 1.00 0.00 C ATOM 362 O VAL A 23 -7.944 -4.468 -0.551 1.00 0.00 O ATOM 363 CB VAL A 23 -7.431 -2.351 1.856 1.00 0.00 C ATOM 364 CG1 VAL A 23 -7.653 -0.839 1.944 1.00 0.00 C ATOM 365 CG2 VAL A 23 -8.775 -3.076 1.938 1.00 0.00 C ATOM 0 H VAL A 23 -8.107 -2.078 -1.004 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.672 -2.550 0.626 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.798 -2.671 2.684 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.139 -0.597 2.889 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.693 -0.326 1.888 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.286 -0.515 1.117 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.262 -2.835 2.883 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.411 -2.759 1.111 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.612 -4.152 1.878 1.00 0.00 H new ATOM 375 N PHE A 24 -6.216 -5.042 0.690 1.00 0.00 N ATOM 376 CA PHE A 24 -6.397 -6.495 0.403 1.00 0.00 C ATOM 377 C PHE A 24 -5.711 -7.293 1.509 1.00 0.00 C ATOM 378 O PHE A 24 -4.996 -6.739 2.315 1.00 0.00 O ATOM 379 CB PHE A 24 -5.757 -6.832 -0.945 1.00 0.00 C ATOM 380 CG PHE A 24 -6.353 -5.942 -2.010 1.00 0.00 C ATOM 381 CD1 PHE A 24 -7.524 -6.329 -2.670 1.00 0.00 C ATOM 382 CD2 PHE A 24 -5.742 -4.724 -2.327 1.00 0.00 C ATOM 383 CE1 PHE A 24 -8.082 -5.498 -3.649 1.00 0.00 C ATOM 384 CE2 PHE A 24 -6.301 -3.894 -3.306 1.00 0.00 C ATOM 385 CZ PHE A 24 -7.470 -4.280 -3.967 1.00 0.00 C ATOM 0 H PHE A 24 -5.433 -4.822 1.305 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.458 -6.743 0.365 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.678 -6.688 -0.895 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -5.928 -7.880 -1.191 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.997 -7.268 -2.425 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.839 -4.424 -1.816 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.986 -5.797 -4.159 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.828 -2.954 -3.551 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.901 -3.639 -4.722 1.00 0.00 H new ATOM 395 N CYS A 25 -5.901 -8.583 1.570 1.00 0.00 N ATOM 396 CA CYS A 25 -5.216 -9.342 2.656 1.00 0.00 C ATOM 397 C CYS A 25 -3.719 -9.062 2.561 1.00 0.00 C ATOM 398 O CYS A 25 -3.067 -9.430 1.603 1.00 0.00 O ATOM 399 CB CYS A 25 -5.474 -10.849 2.532 1.00 0.00 C ATOM 400 SG CYS A 25 -6.630 -11.178 1.191 1.00 0.00 S ATOM 0 H CYS A 25 -6.482 -9.131 0.936 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.608 -9.021 3.621 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.535 -11.371 2.348 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.875 -11.234 3.469 1.00 0.00 H new ATOM 0 HG CYS A 25 -6.093 -12.011 0.350 1.00 0.00 H new ATOM 405 N TYR A 26 -3.169 -8.399 3.540 1.00 0.00 N ATOM 406 CA TYR A 26 -1.715 -8.078 3.501 1.00 0.00 C ATOM 407 C TYR A 26 -0.915 -9.336 3.174 1.00 0.00 C ATOM 408 O TYR A 26 0.256 -9.268 2.869 1.00 0.00 O ATOM 409 CB TYR A 26 -1.292 -7.501 4.857 1.00 0.00 C ATOM 410 CG TYR A 26 0.145 -7.012 4.819 1.00 0.00 C ATOM 411 CD1 TYR A 26 0.556 -6.038 3.888 1.00 0.00 C ATOM 412 CD2 TYR A 26 1.072 -7.527 5.734 1.00 0.00 C ATOM 413 CE1 TYR A 26 1.883 -5.594 3.880 1.00 0.00 C ATOM 414 CE2 TYR A 26 2.397 -7.080 5.722 1.00 0.00 C ATOM 415 CZ TYR A 26 2.803 -6.115 4.796 1.00 0.00 C ATOM 416 OH TYR A 26 4.112 -5.675 4.786 1.00 0.00 O ATOM 0 H TYR A 26 -3.665 -8.065 4.367 1.00 0.00 H new ATOM 0 HA TYR A 26 -1.519 -7.338 2.725 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -1.953 -6.677 5.127 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.400 -8.263 5.629 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -0.153 -5.634 3.181 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.762 -8.272 6.452 1.00 0.00 H new ATOM 0 HE1 TYR A 26 2.197 -4.848 3.165 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.108 -7.481 6.429 1.00 0.00 H new ATOM 0 HH TYR A 26 4.297 -5.179 5.611 1.00 0.00 H new ATOM 426 N ASP A 27 -1.534 -10.483 3.212 1.00 0.00 N ATOM 427 CA ASP A 27 -0.789 -11.728 2.878 1.00 0.00 C ATOM 428 C ASP A 27 -0.579 -11.786 1.369 1.00 0.00 C ATOM 429 O ASP A 27 0.494 -12.086 0.885 1.00 0.00 O ATOM 430 CB ASP A 27 -1.586 -12.950 3.341 1.00 0.00 C ATOM 431 CG ASP A 27 -1.450 -13.106 4.856 1.00 0.00 C ATOM 432 OD1 ASP A 27 -2.012 -12.291 5.569 1.00 0.00 O ATOM 433 OD2 ASP A 27 -0.786 -14.039 5.278 1.00 0.00 O ATOM 0 H ASP A 27 -2.516 -10.612 3.458 1.00 0.00 H new ATOM 0 HA ASP A 27 0.176 -11.728 3.384 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.636 -12.837 3.070 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.222 -13.846 2.839 1.00 0.00 H new ATOM 438 N CYS A 28 -1.590 -11.490 0.614 1.00 0.00 N ATOM 439 CA CYS A 28 -1.421 -11.515 -0.859 1.00 0.00 C ATOM 440 C CYS A 28 -0.752 -10.214 -1.281 1.00 0.00 C ATOM 441 O CYS A 28 -0.081 -10.144 -2.292 1.00 0.00 O ATOM 442 CB CYS A 28 -2.780 -11.647 -1.546 1.00 0.00 C ATOM 443 SG CYS A 28 -4.078 -11.748 -0.294 1.00 0.00 S ATOM 0 H CYS A 28 -2.519 -11.234 0.947 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.808 -12.368 -1.149 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.955 -10.791 -2.198 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.797 -12.537 -2.176 1.00 0.00 H new ATOM 0 HG CYS A 28 -5.242 -11.671 -0.868 1.00 0.00 H new ATOM 448 N ALA A 29 -0.915 -9.183 -0.500 1.00 0.00 N ATOM 449 CA ALA A 29 -0.274 -7.895 -0.850 1.00 0.00 C ATOM 450 C ALA A 29 1.242 -8.061 -0.757 1.00 0.00 C ATOM 451 O ALA A 29 1.988 -7.514 -1.551 1.00 0.00 O ATOM 452 CB ALA A 29 -0.755 -6.810 0.121 1.00 0.00 C ATOM 0 H ALA A 29 -1.462 -9.180 0.361 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.542 -7.600 -1.864 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.285 -5.860 -0.133 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.838 -6.710 0.048 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.484 -7.087 1.140 1.00 0.00 H new ATOM 458 N ILE A 30 1.713 -8.823 0.195 1.00 0.00 N ATOM 459 CA ILE A 30 3.177 -9.012 0.308 1.00 0.00 C ATOM 460 C ILE A 30 3.625 -10.029 -0.732 1.00 0.00 C ATOM 461 O ILE A 30 4.695 -9.920 -1.299 1.00 0.00 O ATOM 462 CB ILE A 30 3.542 -9.471 1.726 1.00 0.00 C ATOM 463 CG1 ILE A 30 2.961 -10.856 2.041 1.00 0.00 C ATOM 464 CG2 ILE A 30 2.974 -8.468 2.724 1.00 0.00 C ATOM 465 CD1 ILE A 30 3.538 -11.358 3.367 1.00 0.00 C ATOM 0 H ILE A 30 1.150 -9.315 0.889 1.00 0.00 H new ATOM 0 HA ILE A 30 3.690 -8.068 0.123 1.00 0.00 H new ATOM 0 HB ILE A 30 4.628 -9.531 1.797 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.874 -10.802 2.102 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.201 -11.554 1.239 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.225 -8.781 3.737 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.400 -7.483 2.532 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.890 -8.422 2.617 1.00 0.00 H new ATOM 0 HD11 ILE A 30 3.127 -12.342 3.593 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.623 -11.427 3.289 1.00 0.00 H new ATOM 0 HD13 ILE A 30 3.275 -10.663 4.164 1.00 0.00 H new ATOM 477 N LEU A 31 2.811 -11.012 -1.008 1.00 0.00 N ATOM 478 CA LEU A 31 3.213 -12.008 -2.038 1.00 0.00 C ATOM 479 C LEU A 31 3.285 -11.298 -3.388 1.00 0.00 C ATOM 480 O LEU A 31 3.961 -11.737 -4.297 1.00 0.00 O ATOM 481 CB LEU A 31 2.192 -13.146 -2.112 1.00 0.00 C ATOM 482 CG LEU A 31 2.301 -14.025 -0.860 1.00 0.00 C ATOM 483 CD1 LEU A 31 1.161 -15.044 -0.855 1.00 0.00 C ATOM 484 CD2 LEU A 31 3.644 -14.768 -0.844 1.00 0.00 C ATOM 0 H LEU A 31 1.901 -11.166 -0.573 1.00 0.00 H new ATOM 0 HA LEU A 31 4.182 -12.433 -1.776 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.185 -12.738 -2.194 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.367 -13.746 -3.005 1.00 0.00 H new ATOM 0 HG LEU A 31 2.237 -13.390 0.023 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.236 -15.670 0.034 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.205 -14.520 -0.850 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.228 -15.669 -1.745 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.706 -15.388 0.051 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.721 -15.400 -1.729 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.460 -14.045 -0.842 1.00 0.00 H new ATOM 496 N HIS A 32 2.606 -10.186 -3.521 1.00 0.00 N ATOM 497 CA HIS A 32 2.657 -9.441 -4.803 1.00 0.00 C ATOM 498 C HIS A 32 3.949 -8.633 -4.831 1.00 0.00 C ATOM 499 O HIS A 32 4.624 -8.546 -5.837 1.00 0.00 O ATOM 500 CB HIS A 32 1.454 -8.499 -4.903 1.00 0.00 C ATOM 501 CG HIS A 32 0.395 -9.127 -5.766 1.00 0.00 C ATOM 502 ND1 HIS A 32 0.369 -8.963 -7.144 1.00 0.00 N ATOM 503 CD2 HIS A 32 -0.685 -9.920 -5.462 1.00 0.00 C ATOM 504 CE1 HIS A 32 -0.694 -9.644 -7.614 1.00 0.00 C ATOM 505 NE2 HIS A 32 -1.366 -10.242 -6.630 1.00 0.00 N ATOM 0 H HIS A 32 2.022 -9.768 -2.797 1.00 0.00 H new ATOM 0 HA HIS A 32 2.627 -10.134 -5.644 1.00 0.00 H new ATOM 0 HB2 HIS A 32 1.055 -8.295 -3.909 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.762 -7.542 -5.325 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -0.962 -10.243 -4.469 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.968 -9.699 -8.657 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -2.205 -10.816 -6.716 1.00 0.00 H new ATOM 514 N GLU A 33 4.303 -8.050 -3.720 1.00 0.00 N ATOM 515 CA GLU A 33 5.558 -7.254 -3.661 1.00 0.00 C ATOM 516 C GLU A 33 6.760 -8.198 -3.654 1.00 0.00 C ATOM 517 O GLU A 33 7.824 -7.865 -4.138 1.00 0.00 O ATOM 518 CB GLU A 33 5.571 -6.415 -2.386 1.00 0.00 C ATOM 519 CG GLU A 33 5.580 -4.933 -2.751 1.00 0.00 C ATOM 520 CD GLU A 33 6.921 -4.573 -3.392 1.00 0.00 C ATOM 521 OE1 GLU A 33 7.938 -5.007 -2.876 1.00 0.00 O ATOM 522 OE2 GLU A 33 6.909 -3.869 -4.389 1.00 0.00 O ATOM 0 H GLU A 33 3.775 -8.091 -2.848 1.00 0.00 H new ATOM 0 HA GLU A 33 5.611 -6.599 -4.530 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.696 -6.645 -1.778 1.00 0.00 H new ATOM 0 HB3 GLU A 33 6.449 -6.658 -1.787 1.00 0.00 H new ATOM 0 HG2 GLU A 33 4.765 -4.712 -3.440 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.417 -4.327 -1.860 1.00 0.00 H new ATOM 529 N LYS A 34 6.603 -9.377 -3.118 1.00 0.00 N ATOM 530 CA LYS A 34 7.738 -10.334 -3.092 1.00 0.00 C ATOM 531 C LYS A 34 7.898 -10.929 -4.485 1.00 0.00 C ATOM 532 O LYS A 34 8.993 -11.208 -4.935 1.00 0.00 O ATOM 533 CB LYS A 34 7.449 -11.450 -2.086 1.00 0.00 C ATOM 534 CG LYS A 34 7.799 -10.969 -0.676 1.00 0.00 C ATOM 535 CD LYS A 34 7.049 -11.817 0.353 1.00 0.00 C ATOM 536 CE LYS A 34 7.808 -11.797 1.681 1.00 0.00 C ATOM 537 NZ LYS A 34 8.230 -10.402 1.991 1.00 0.00 N ATOM 0 H LYS A 34 5.738 -9.716 -2.698 1.00 0.00 H new ATOM 0 HA LYS A 34 8.653 -9.821 -2.796 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.398 -11.734 -2.134 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.031 -12.338 -2.334 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.874 -11.044 -0.511 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.532 -9.919 -0.562 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.040 -11.430 0.493 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.951 -12.841 -0.006 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.175 -12.183 2.480 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.680 -12.448 1.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.400 -10.310 3.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 9.104 -10.181 1.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.481 -9.741 1.704 1.00 0.00 H new ATOM 614 N MET A 39 1.483 -4.604 -8.582 1.00 0.00 N ATOM 615 CA MET A 39 0.122 -4.491 -9.170 1.00 0.00 C ATOM 616 C MET A 39 -0.938 -4.647 -8.067 1.00 0.00 C ATOM 617 O MET A 39 -0.955 -5.621 -7.343 1.00 0.00 O ATOM 618 CB MET A 39 -0.050 -5.589 -10.224 1.00 0.00 C ATOM 619 CG MET A 39 -0.290 -6.935 -9.537 1.00 0.00 C ATOM 620 SD MET A 39 0.063 -8.275 -10.700 1.00 0.00 S ATOM 621 CE MET A 39 -1.477 -8.169 -11.645 1.00 0.00 C ATOM 0 HA MET A 39 -0.002 -3.513 -9.634 1.00 0.00 H new ATOM 0 HB2 MET A 39 -0.889 -5.350 -10.878 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.839 -5.645 -10.853 1.00 0.00 H new ATOM 0 HG2 MET A 39 0.347 -7.025 -8.657 1.00 0.00 H new ATOM 0 HG3 MET A 39 -1.322 -7.001 -9.192 1.00 0.00 H new ATOM 0 HE1 MET A 39 -1.505 -8.968 -12.386 1.00 0.00 H new ATOM 0 HE2 MET A 39 -2.326 -8.271 -10.969 1.00 0.00 H new ATOM 0 HE3 MET A 39 -1.529 -7.204 -12.149 1.00 0.00 H new ATOM 631 N CYS A 40 -1.813 -3.683 -7.924 1.00 0.00 N ATOM 632 CA CYS A 40 -2.861 -3.772 -6.855 1.00 0.00 C ATOM 633 C CYS A 40 -3.794 -4.970 -7.137 1.00 0.00 C ATOM 634 O CYS A 40 -4.373 -5.055 -8.201 1.00 0.00 O ATOM 635 CB CYS A 40 -3.683 -2.478 -6.846 1.00 0.00 C ATOM 636 SG CYS A 40 -5.363 -2.817 -6.266 1.00 0.00 S ATOM 0 H CYS A 40 -1.849 -2.840 -8.498 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.380 -3.911 -5.887 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.208 -1.740 -6.199 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.715 -2.050 -7.848 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.311 -3.500 -5.161 1.00 0.00 H new ATOM 641 N PRO A 41 -3.955 -5.895 -6.206 1.00 0.00 N ATOM 642 CA PRO A 41 -4.841 -7.081 -6.409 1.00 0.00 C ATOM 643 C PRO A 41 -6.189 -6.722 -7.046 1.00 0.00 C ATOM 644 O PRO A 41 -6.840 -7.558 -7.642 1.00 0.00 O ATOM 645 CB PRO A 41 -5.059 -7.620 -4.996 1.00 0.00 C ATOM 646 CG PRO A 41 -3.867 -7.192 -4.210 1.00 0.00 C ATOM 647 CD PRO A 41 -3.320 -5.925 -4.872 1.00 0.00 C ATOM 0 HA PRO A 41 -4.386 -7.797 -7.093 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -5.977 -7.222 -4.563 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -5.154 -8.706 -5.002 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.140 -6.997 -3.173 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.111 -7.977 -4.199 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.571 -5.036 -4.294 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.233 -5.957 -4.951 1.00 0.00 H new ATOM 655 N GLY A 42 -6.617 -5.492 -6.924 1.00 0.00 N ATOM 656 CA GLY A 42 -7.924 -5.092 -7.520 1.00 0.00 C ATOM 657 C GLY A 42 -7.683 -4.415 -8.864 1.00 0.00 C ATOM 658 O GLY A 42 -8.074 -4.914 -9.900 1.00 0.00 O ATOM 0 H GLY A 42 -6.117 -4.748 -6.437 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.560 -5.968 -7.651 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.450 -4.414 -6.848 1.00 0.00 H new ATOM 662 N CYS A 43 -7.034 -3.283 -8.861 1.00 0.00 N ATOM 663 CA CYS A 43 -6.769 -2.591 -10.150 1.00 0.00 C ATOM 664 C CYS A 43 -5.745 -3.406 -10.938 1.00 0.00 C ATOM 665 O CYS A 43 -5.896 -3.637 -12.119 1.00 0.00 O ATOM 666 CB CYS A 43 -6.234 -1.185 -9.881 1.00 0.00 C ATOM 667 SG CYS A 43 -7.422 -0.281 -8.859 1.00 0.00 S ATOM 0 H CYS A 43 -6.679 -2.812 -8.029 1.00 0.00 H new ATOM 0 HA CYS A 43 -7.690 -2.505 -10.727 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -5.270 -1.240 -9.376 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -6.071 -0.659 -10.822 1.00 0.00 H new ATOM 0 HG CYS A 43 -6.838 0.751 -8.325 1.00 0.00 H new ATOM 672 N SER A 44 -4.725 -3.869 -10.272 1.00 0.00 N ATOM 673 CA SER A 44 -3.692 -4.711 -10.941 1.00 0.00 C ATOM 674 C SER A 44 -2.736 -3.864 -11.791 1.00 0.00 C ATOM 675 O SER A 44 -2.563 -4.102 -12.969 1.00 0.00 O ATOM 676 CB SER A 44 -4.385 -5.761 -11.818 1.00 0.00 C ATOM 677 OG SER A 44 -4.559 -5.256 -13.136 1.00 0.00 O ATOM 0 H SER A 44 -4.560 -3.698 -9.280 1.00 0.00 H new ATOM 0 HA SER A 44 -3.098 -5.203 -10.170 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.790 -6.674 -11.845 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.352 -6.023 -11.390 1.00 0.00 H new ATOM 0 HG SER A 44 -5.379 -4.720 -13.175 1.00 0.00 H new ATOM 683 N ASP A 45 -2.072 -2.900 -11.206 1.00 0.00 N ATOM 684 CA ASP A 45 -1.102 -2.097 -12.011 1.00 0.00 C ATOM 685 C ASP A 45 -0.506 -0.929 -11.204 1.00 0.00 C ATOM 686 O ASP A 45 0.689 -0.711 -11.232 1.00 0.00 O ATOM 687 CB ASP A 45 -1.792 -1.547 -13.268 1.00 0.00 C ATOM 688 CG ASP A 45 -1.529 -0.044 -13.384 1.00 0.00 C ATOM 689 OD1 ASP A 45 -0.373 0.330 -13.495 1.00 0.00 O ATOM 690 OD2 ASP A 45 -2.489 0.709 -13.363 1.00 0.00 O ATOM 0 H ASP A 45 -2.156 -2.637 -10.224 1.00 0.00 H new ATOM 0 HA ASP A 45 -0.285 -2.762 -12.291 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -1.419 -2.061 -14.154 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -2.864 -1.736 -13.218 1.00 0.00 H new ATOM 695 N PRO A 46 -1.318 -0.156 -10.531 1.00 0.00 N ATOM 696 CA PRO A 46 -0.844 1.033 -9.764 1.00 0.00 C ATOM 697 C PRO A 46 -0.376 0.755 -8.320 1.00 0.00 C ATOM 698 O PRO A 46 -0.788 1.431 -7.399 1.00 0.00 O ATOM 699 CB PRO A 46 -2.086 1.922 -9.763 1.00 0.00 C ATOM 700 CG PRO A 46 -3.232 0.966 -9.704 1.00 0.00 C ATOM 701 CD PRO A 46 -2.776 -0.309 -10.426 1.00 0.00 C ATOM 0 HA PRO A 46 0.049 1.459 -10.220 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -2.089 2.598 -8.908 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.131 2.541 -10.659 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -3.504 0.750 -8.671 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -4.115 1.389 -10.184 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -3.044 -1.204 -9.864 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -3.240 -0.399 -11.408 1.00 0.00 H new ATOM 709 N VAL A 47 0.504 -0.194 -8.102 1.00 0.00 N ATOM 710 CA VAL A 47 0.992 -0.430 -6.707 1.00 0.00 C ATOM 711 C VAL A 47 2.305 0.333 -6.496 1.00 0.00 C ATOM 712 O VAL A 47 3.301 0.059 -7.135 1.00 0.00 O ATOM 713 CB VAL A 47 1.213 -1.928 -6.464 1.00 0.00 C ATOM 714 CG1 VAL A 47 2.394 -2.157 -5.509 1.00 0.00 C ATOM 715 CG2 VAL A 47 -0.043 -2.508 -5.824 1.00 0.00 C ATOM 0 H VAL A 47 0.899 -0.805 -8.816 1.00 0.00 H new ATOM 0 HA VAL A 47 0.243 -0.073 -6.000 1.00 0.00 H new ATOM 0 HB VAL A 47 1.428 -2.411 -7.417 1.00 0.00 H new ATOM 0 HG11 VAL A 47 2.532 -3.227 -5.351 1.00 0.00 H new ATOM 0 HG12 VAL A 47 3.300 -1.734 -5.943 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.189 -1.673 -4.554 1.00 0.00 H new ATOM 0 HG21 VAL A 47 0.099 -3.574 -5.645 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -0.235 -2.003 -4.877 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.892 -2.362 -6.492 1.00 0.00 H new ATOM 725 N GLN A 48 2.314 1.275 -5.588 1.00 0.00 N ATOM 726 CA GLN A 48 3.561 2.039 -5.309 1.00 0.00 C ATOM 727 C GLN A 48 4.222 1.429 -4.081 1.00 0.00 C ATOM 728 O GLN A 48 5.288 0.850 -4.160 1.00 0.00 O ATOM 729 CB GLN A 48 3.235 3.511 -5.044 1.00 0.00 C ATOM 730 CG GLN A 48 4.445 4.197 -4.407 1.00 0.00 C ATOM 731 CD GLN A 48 4.495 5.660 -4.852 1.00 0.00 C ATOM 732 OE1 GLN A 48 4.804 5.951 -5.989 1.00 0.00 O ATOM 733 NE2 GLN A 48 4.201 6.600 -3.994 1.00 0.00 N ATOM 0 H GLN A 48 1.507 1.547 -5.027 1.00 0.00 H new ATOM 0 HA GLN A 48 4.229 1.987 -6.168 1.00 0.00 H new ATOM 0 HB2 GLN A 48 2.971 4.009 -5.977 1.00 0.00 H new ATOM 0 HB3 GLN A 48 2.371 3.590 -4.385 1.00 0.00 H new ATOM 0 HG2 GLN A 48 4.379 4.138 -3.321 1.00 0.00 H new ATOM 0 HG3 GLN A 48 5.362 3.685 -4.699 1.00 0.00 H new ATOM 0 HE21 GLN A 48 3.941 6.355 -3.038 1.00 0.00 H new ATOM 0 HE22 GLN A 48 4.231 7.579 -4.280 1.00 0.00 H new ATOM 742 N ARG A 49 3.581 1.529 -2.947 1.00 0.00 N ATOM 743 CA ARG A 49 4.155 0.924 -1.713 1.00 0.00 C ATOM 744 C ARG A 49 3.012 0.329 -0.895 1.00 0.00 C ATOM 745 O ARG A 49 1.962 0.911 -0.765 1.00 0.00 O ATOM 746 CB ARG A 49 4.921 1.994 -0.915 1.00 0.00 C ATOM 747 CG ARG A 49 4.495 1.999 0.559 1.00 0.00 C ATOM 748 CD ARG A 49 5.381 2.975 1.335 1.00 0.00 C ATOM 749 NE ARG A 49 5.078 4.369 0.905 1.00 0.00 N ATOM 750 CZ ARG A 49 5.922 5.330 1.166 1.00 0.00 C ATOM 751 NH1 ARG A 49 7.029 5.070 1.806 1.00 0.00 N ATOM 752 NH2 ARG A 49 5.657 6.551 0.789 1.00 0.00 N ATOM 0 H ARG A 49 2.686 2.003 -2.823 1.00 0.00 H new ATOM 0 HA ARG A 49 4.862 0.133 -1.964 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.992 1.806 -0.986 1.00 0.00 H new ATOM 0 HB3 ARG A 49 4.740 2.976 -1.352 1.00 0.00 H new ATOM 0 HG2 ARG A 49 3.448 2.291 0.647 1.00 0.00 H new ATOM 0 HG3 ARG A 49 4.583 0.997 0.979 1.00 0.00 H new ATOM 0 HD2 ARG A 49 5.208 2.867 2.406 1.00 0.00 H new ATOM 0 HD3 ARG A 49 6.432 2.749 1.158 1.00 0.00 H new ATOM 0 HE ARG A 49 4.211 4.572 0.407 1.00 0.00 H new ATOM 0 HH11 ARG A 49 7.235 4.116 2.102 1.00 0.00 H new ATOM 0 HH12 ARG A 49 7.689 5.821 2.010 1.00 0.00 H new ATOM 0 HH21 ARG A 49 4.791 6.754 0.291 1.00 0.00 H new ATOM 0 HH22 ARG A 49 6.316 7.302 0.993 1.00 0.00 H new ATOM 766 N ILE A 50 3.199 -0.828 -0.347 1.00 0.00 N ATOM 767 CA ILE A 50 2.107 -1.446 0.445 1.00 0.00 C ATOM 768 C ILE A 50 2.259 -1.071 1.902 1.00 0.00 C ATOM 769 O ILE A 50 3.354 -0.942 2.415 1.00 0.00 O ATOM 770 CB ILE A 50 2.168 -2.962 0.342 1.00 0.00 C ATOM 771 CG1 ILE A 50 2.569 -3.353 -1.075 1.00 0.00 C ATOM 772 CG2 ILE A 50 0.804 -3.558 0.680 1.00 0.00 C ATOM 773 CD1 ILE A 50 2.405 -4.864 -1.258 1.00 0.00 C ATOM 0 H ILE A 50 4.058 -1.375 -0.411 1.00 0.00 H new ATOM 0 HA ILE A 50 1.156 -1.085 0.052 1.00 0.00 H new ATOM 0 HB ILE A 50 2.905 -3.347 1.047 1.00 0.00 H new ATOM 0 HG12 ILE A 50 1.952 -2.820 -1.798 1.00 0.00 H new ATOM 0 HG13 ILE A 50 3.603 -3.064 -1.264 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.853 -4.644 0.605 1.00 0.00 H new ATOM 0 HG22 ILE A 50 0.526 -3.277 1.696 1.00 0.00 H new ATOM 0 HG23 ILE A 50 0.058 -3.179 -0.019 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.692 -5.141 -2.272 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.041 -5.388 -0.545 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.364 -5.140 -1.088 1.00 0.00 H new ATOM 785 N GLU A 51 1.163 -0.913 2.567 1.00 0.00 N ATOM 786 CA GLU A 51 1.212 -0.560 4.011 1.00 0.00 C ATOM 787 C GLU A 51 0.180 -1.378 4.779 1.00 0.00 C ATOM 788 O GLU A 51 -0.854 -1.750 4.262 1.00 0.00 O ATOM 789 CB GLU A 51 0.955 0.933 4.181 1.00 0.00 C ATOM 790 CG GLU A 51 1.859 1.684 3.212 1.00 0.00 C ATOM 791 CD GLU A 51 1.709 3.192 3.428 1.00 0.00 C ATOM 792 OE1 GLU A 51 0.697 3.594 3.977 1.00 0.00 O ATOM 793 OE2 GLU A 51 2.610 3.918 3.039 1.00 0.00 O ATOM 0 H GLU A 51 0.226 -1.012 2.176 1.00 0.00 H new ATOM 0 HA GLU A 51 2.199 -0.791 4.411 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -0.091 1.164 3.981 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.159 1.240 5.207 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.897 1.387 3.363 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.600 1.427 2.185 1.00 0.00 H new ATOM 800 N GLN A 52 0.476 -1.673 6.011 1.00 0.00 N ATOM 801 CA GLN A 52 -0.459 -2.488 6.835 1.00 0.00 C ATOM 802 C GLN A 52 -1.364 -1.573 7.659 1.00 0.00 C ATOM 803 O GLN A 52 -0.916 -0.602 8.238 1.00 0.00 O ATOM 804 CB GLN A 52 0.345 -3.381 7.781 1.00 0.00 C ATOM 805 CG GLN A 52 0.988 -4.519 6.988 1.00 0.00 C ATOM 806 CD GLN A 52 2.196 -5.056 7.758 1.00 0.00 C ATOM 807 OE1 GLN A 52 3.312 -4.633 7.531 1.00 0.00 O ATOM 808 NE2 GLN A 52 2.019 -5.978 8.665 1.00 0.00 N ATOM 0 H GLN A 52 1.330 -1.383 6.487 1.00 0.00 H new ATOM 0 HA GLN A 52 -1.072 -3.102 6.175 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.114 -2.795 8.285 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -0.306 -3.786 8.556 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.264 -5.317 6.824 1.00 0.00 H new ATOM 0 HG3 GLN A 52 1.298 -4.163 6.006 1.00 0.00 H new ATOM 0 HE21 GLN A 52 1.082 -6.333 8.855 1.00 0.00 H new ATOM 0 HE22 GLN A 52 2.818 -6.343 9.183 1.00 0.00 H new ATOM 817 N CYS A 53 -2.634 -1.876 7.711 1.00 0.00 N ATOM 818 CA CYS A 53 -3.577 -1.030 8.495 1.00 0.00 C ATOM 819 C CYS A 53 -4.555 -1.916 9.271 1.00 0.00 C ATOM 820 O CYS A 53 -4.808 -3.047 8.909 1.00 0.00 O ATOM 821 CB CYS A 53 -4.357 -0.120 7.544 1.00 0.00 C ATOM 822 SG CYS A 53 -3.740 1.576 7.691 1.00 0.00 S ATOM 0 H CYS A 53 -3.059 -2.676 7.242 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.010 -0.423 9.200 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.249 -0.470 6.518 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.420 -0.154 7.782 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.071 2.252 6.631 1.00 0.00 H new ATOM 827 N THR A 54 -5.101 -1.409 10.342 1.00 0.00 N ATOM 828 CA THR A 54 -6.059 -2.217 11.146 1.00 0.00 C ATOM 829 C THR A 54 -7.450 -2.131 10.514 1.00 0.00 C ATOM 830 O THR A 54 -7.750 -1.217 9.772 1.00 0.00 O ATOM 831 CB THR A 54 -6.114 -1.671 12.575 1.00 0.00 C ATOM 832 OG1 THR A 54 -5.358 -0.471 12.651 1.00 0.00 O ATOM 833 CG2 THR A 54 -5.533 -2.705 13.541 1.00 0.00 C ATOM 0 H THR A 54 -4.924 -0.468 10.695 1.00 0.00 H new ATOM 0 HA THR A 54 -5.731 -3.256 11.167 1.00 0.00 H new ATOM 0 HB THR A 54 -7.150 -1.466 12.846 1.00 0.00 H new ATOM 0 HG1 THR A 54 -5.394 -0.119 13.565 1.00 0.00 H new ATOM 0 HG21 THR A 54 -5.573 -2.315 14.558 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.114 -3.625 13.482 1.00 0.00 H new ATOM 0 HG23 THR A 54 -4.497 -2.913 13.272 1.00 0.00 H new ATOM 841 N ARG A 55 -8.299 -3.078 10.793 1.00 0.00 N ATOM 842 CA ARG A 55 -9.664 -3.051 10.200 1.00 0.00 C ATOM 843 C ARG A 55 -10.293 -1.672 10.399 1.00 0.00 C ATOM 844 O ARG A 55 -10.490 -0.930 9.457 1.00 0.00 O ATOM 845 CB ARG A 55 -10.537 -4.112 10.874 1.00 0.00 C ATOM 846 CG ARG A 55 -11.975 -3.988 10.368 1.00 0.00 C ATOM 847 CD ARG A 55 -12.659 -5.355 10.425 1.00 0.00 C ATOM 848 NE ARG A 55 -12.217 -6.082 11.648 1.00 0.00 N ATOM 849 CZ ARG A 55 -12.929 -7.072 12.111 1.00 0.00 C ATOM 850 NH1 ARG A 55 -14.029 -7.425 11.504 1.00 0.00 N ATOM 851 NH2 ARG A 55 -12.541 -7.710 13.182 1.00 0.00 N ATOM 0 H ARG A 55 -8.107 -3.870 11.406 1.00 0.00 H new ATOM 0 HA ARG A 55 -9.593 -3.261 9.133 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -10.149 -5.108 10.658 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -10.509 -3.987 11.956 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -12.525 -3.270 10.976 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -11.980 -3.610 9.346 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.742 -5.231 10.434 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -12.412 -5.934 9.535 1.00 0.00 H new ATOM 0 HE ARG A 55 -11.358 -5.806 12.123 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -14.332 -6.927 10.667 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -14.586 -8.199 11.866 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -11.681 -7.434 13.657 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -13.098 -8.484 13.544 1.00 0.00 H new ATOM 865 N GLY A 56 -10.618 -1.326 11.611 1.00 0.00 N ATOM 866 CA GLY A 56 -11.242 0.003 11.859 1.00 0.00 C ATOM 867 C GLY A 56 -10.205 1.112 11.671 1.00 0.00 C ATOM 868 O GLY A 56 -10.302 2.166 12.267 1.00 0.00 O ATOM 0 H GLY A 56 -10.479 -1.904 12.440 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -12.077 0.155 11.175 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -11.647 0.041 12.870 1.00 0.00 H new ATOM 872 N SER A 57 -9.208 0.892 10.852 1.00 0.00 N ATOM 873 CA SER A 57 -8.183 1.951 10.651 1.00 0.00 C ATOM 874 C SER A 57 -8.676 2.917 9.579 1.00 0.00 C ATOM 875 O SER A 57 -8.325 4.081 9.569 1.00 0.00 O ATOM 876 CB SER A 57 -6.865 1.318 10.201 1.00 0.00 C ATOM 877 OG SER A 57 -5.841 2.303 10.224 1.00 0.00 O ATOM 0 H SER A 57 -9.063 0.034 10.321 1.00 0.00 H new ATOM 0 HA SER A 57 -8.019 2.485 11.587 1.00 0.00 H new ATOM 0 HB2 SER A 57 -6.603 0.489 10.858 1.00 0.00 H new ATOM 0 HB3 SER A 57 -6.969 0.908 9.196 1.00 0.00 H new ATOM 0 HG SER A 57 -5.203 2.129 9.501 1.00 0.00 H new ATOM 883 N LEU A 58 -9.490 2.433 8.681 1.00 0.00 N ATOM 884 CA LEU A 58 -10.027 3.296 7.593 1.00 0.00 C ATOM 885 C LEU A 58 -11.528 3.481 7.794 1.00 0.00 C ATOM 886 O LEU A 58 -12.119 2.873 8.665 1.00 0.00 O ATOM 887 CB LEU A 58 -9.782 2.644 6.233 1.00 0.00 C ATOM 888 CG LEU A 58 -8.479 1.843 6.254 1.00 0.00 C ATOM 889 CD1 LEU A 58 -8.262 1.220 4.875 1.00 0.00 C ATOM 890 CD2 LEU A 58 -7.306 2.773 6.574 1.00 0.00 C ATOM 0 H LEU A 58 -9.809 1.465 8.656 1.00 0.00 H new ATOM 0 HA LEU A 58 -9.522 4.262 7.623 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -10.616 1.988 5.981 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -9.733 3.410 5.459 1.00 0.00 H new ATOM 0 HG LEU A 58 -8.540 1.064 7.014 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -7.335 0.646 4.877 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -9.097 0.561 4.638 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.199 2.009 4.125 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.380 2.199 6.588 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -7.240 3.550 5.813 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -7.462 3.233 7.550 1.00 0.00 H new ATOM 902 N PHE A 59 -12.146 4.318 6.997 1.00 0.00 N ATOM 903 CA PHE A 59 -13.615 4.549 7.144 1.00 0.00 C ATOM 904 C PHE A 59 -14.351 4.013 5.914 1.00 0.00 C ATOM 905 O PHE A 59 -14.112 4.435 4.806 1.00 0.00 O ATOM 906 CB PHE A 59 -13.886 6.046 7.291 1.00 0.00 C ATOM 907 CG PHE A 59 -13.054 6.599 8.423 1.00 0.00 C ATOM 908 CD1 PHE A 59 -11.674 6.773 8.261 1.00 0.00 C ATOM 909 CD2 PHE A 59 -13.663 6.938 9.638 1.00 0.00 C ATOM 910 CE1 PHE A 59 -10.905 7.284 9.312 1.00 0.00 C ATOM 911 CE2 PHE A 59 -12.893 7.450 10.689 1.00 0.00 C ATOM 912 CZ PHE A 59 -11.514 7.623 10.527 1.00 0.00 C ATOM 0 H PHE A 59 -11.696 4.850 6.252 1.00 0.00 H new ATOM 0 HA PHE A 59 -13.973 4.027 8.031 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -13.645 6.563 6.362 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -14.945 6.217 7.486 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -11.203 6.513 7.325 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -14.727 6.804 9.764 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -9.841 7.417 9.186 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -13.364 7.712 11.625 1.00 0.00 H new ATOM 0 HZ PHE A 59 -10.920 8.018 11.338 1.00 0.00 H new ATOM 922 N MET A 60 -15.248 3.086 6.106 1.00 0.00 N ATOM 923 CA MET A 60 -16.001 2.516 4.951 1.00 0.00 C ATOM 924 C MET A 60 -17.161 3.444 4.575 1.00 0.00 C ATOM 925 O MET A 60 -17.779 4.058 5.421 1.00 0.00 O ATOM 926 CB MET A 60 -16.554 1.142 5.332 1.00 0.00 C ATOM 927 CG MET A 60 -15.421 0.265 5.868 1.00 0.00 C ATOM 928 SD MET A 60 -15.485 -1.359 5.069 1.00 0.00 S ATOM 929 CE MET A 60 -14.684 -0.881 3.518 1.00 0.00 C ATOM 0 H MET A 60 -15.494 2.697 7.016 1.00 0.00 H new ATOM 0 HA MET A 60 -15.328 2.418 4.099 1.00 0.00 H new ATOM 0 HB2 MET A 60 -17.333 1.249 6.087 1.00 0.00 H new ATOM 0 HB3 MET A 60 -17.014 0.670 4.464 1.00 0.00 H new ATOM 0 HG2 MET A 60 -14.458 0.739 5.676 1.00 0.00 H new ATOM 0 HG3 MET A 60 -15.512 0.154 6.949 1.00 0.00 H new ATOM 0 HE1 MET A 60 -14.665 -1.734 2.840 1.00 0.00 H new ATOM 0 HE2 MET A 60 -15.240 -0.064 3.058 1.00 0.00 H new ATOM 0 HE3 MET A 60 -13.664 -0.556 3.721 1.00 0.00 H new ATOM 939 N CYS A 61 -17.461 3.544 3.307 1.00 0.00 N ATOM 940 CA CYS A 61 -18.583 4.426 2.872 1.00 0.00 C ATOM 941 C CYS A 61 -19.917 3.773 3.239 1.00 0.00 C ATOM 942 O CYS A 61 -20.093 2.579 3.098 1.00 0.00 O ATOM 943 CB CYS A 61 -18.522 4.631 1.355 1.00 0.00 C ATOM 944 SG CYS A 61 -19.896 5.690 0.838 1.00 0.00 S ATOM 0 H CYS A 61 -16.978 3.053 2.554 1.00 0.00 H new ATOM 0 HA CYS A 61 -18.496 5.390 3.372 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -17.572 5.087 1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -18.577 3.670 0.844 1.00 0.00 H new ATOM 0 HG CYS A 61 -19.974 5.697 -0.460 1.00 0.00 H new ATOM 1051 N ARG A 69 -14.565 3.752 -1.391 1.00 0.00 N ATOM 1052 CA ARG A 69 -13.239 4.429 -1.357 1.00 0.00 C ATOM 1053 C ARG A 69 -12.858 4.726 0.093 1.00 0.00 C ATOM 1054 O ARG A 69 -12.926 5.853 0.544 1.00 0.00 O ATOM 1055 CB ARG A 69 -13.314 5.740 -2.144 1.00 0.00 C ATOM 1056 CG ARG A 69 -13.558 5.435 -3.622 1.00 0.00 C ATOM 1057 CD ARG A 69 -12.261 5.643 -4.406 1.00 0.00 C ATOM 1058 NE ARG A 69 -12.491 5.314 -5.842 1.00 0.00 N ATOM 1059 CZ ARG A 69 -12.597 4.069 -6.216 1.00 0.00 C ATOM 1060 NH1 ARG A 69 -12.503 3.112 -5.334 1.00 0.00 N ATOM 1061 NH2 ARG A 69 -12.799 3.781 -7.474 1.00 0.00 N ATOM 0 HA ARG A 69 -12.487 3.780 -1.806 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -14.117 6.365 -1.754 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -12.387 6.301 -2.026 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -13.906 4.409 -3.740 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -14.341 6.084 -4.014 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -11.925 6.675 -4.307 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -11.472 5.011 -3.999 1.00 0.00 H new ATOM 0 HE ARG A 69 -12.565 6.062 -6.531 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -12.347 3.337 -4.352 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -12.586 2.139 -5.627 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -12.874 4.529 -8.163 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -12.882 2.808 -7.767 1.00 0.00 H new ATOM 1075 N THR A 70 -12.458 3.726 0.833 1.00 0.00 N ATOM 1076 CA THR A 70 -12.078 3.964 2.253 1.00 0.00 C ATOM 1077 C THR A 70 -11.134 5.160 2.332 1.00 0.00 C ATOM 1078 O THR A 70 -10.689 5.682 1.329 1.00 0.00 O ATOM 1079 CB THR A 70 -11.356 2.741 2.818 1.00 0.00 C ATOM 1080 OG1 THR A 70 -11.027 1.852 1.760 1.00 0.00 O ATOM 1081 CG2 THR A 70 -12.251 2.026 3.830 1.00 0.00 C ATOM 0 H THR A 70 -12.379 2.760 0.516 1.00 0.00 H new ATOM 0 HA THR A 70 -12.983 4.155 2.829 1.00 0.00 H new ATOM 0 HB THR A 70 -10.443 3.065 3.318 1.00 0.00 H new ATOM 0 HG1 THR A 70 -10.563 1.069 2.123 1.00 0.00 H new ATOM 0 HG21 THR A 70 -11.728 1.156 4.227 1.00 0.00 H new ATOM 0 HG22 THR A 70 -12.494 2.707 4.646 1.00 0.00 H new ATOM 0 HG23 THR A 70 -13.170 1.705 3.340 1.00 0.00 H new ATOM 1089 N TYR A 71 -10.809 5.583 3.519 1.00 0.00 N ATOM 1090 CA TYR A 71 -9.877 6.725 3.669 1.00 0.00 C ATOM 1091 C TYR A 71 -9.264 6.680 5.066 1.00 0.00 C ATOM 1092 O TYR A 71 -9.464 5.735 5.803 1.00 0.00 O ATOM 1093 CB TYR A 71 -10.625 8.041 3.461 1.00 0.00 C ATOM 1094 CG TYR A 71 -10.225 8.618 2.123 1.00 0.00 C ATOM 1095 CD1 TYR A 71 -8.913 9.060 1.918 1.00 0.00 C ATOM 1096 CD2 TYR A 71 -11.161 8.702 1.084 1.00 0.00 C ATOM 1097 CE1 TYR A 71 -8.535 9.585 0.676 1.00 0.00 C ATOM 1098 CE2 TYR A 71 -10.785 9.229 -0.157 1.00 0.00 C ATOM 1099 CZ TYR A 71 -9.472 9.671 -0.361 1.00 0.00 C ATOM 1100 OH TYR A 71 -9.100 10.188 -1.585 1.00 0.00 O ATOM 0 H TYR A 71 -11.151 5.184 4.393 1.00 0.00 H new ATOM 0 HA TYR A 71 -9.087 6.658 2.922 1.00 0.00 H new ATOM 0 HB2 TYR A 71 -11.702 7.873 3.494 1.00 0.00 H new ATOM 0 HB3 TYR A 71 -10.387 8.742 4.261 1.00 0.00 H new ATOM 0 HD1 TYR A 71 -8.191 8.996 2.719 1.00 0.00 H new ATOM 0 HD2 TYR A 71 -12.173 8.360 1.241 1.00 0.00 H new ATOM 0 HE1 TYR A 71 -7.522 9.923 0.518 1.00 0.00 H new ATOM 0 HE2 TYR A 71 -11.507 9.295 -0.957 1.00 0.00 H new ATOM 0 HH TYR A 71 -9.869 10.175 -2.193 1.00 0.00 H new ATOM 1110 N LEU A 72 -8.510 7.681 5.425 1.00 0.00 N ATOM 1111 CA LEU A 72 -7.859 7.703 6.765 1.00 0.00 C ATOM 1112 C LEU A 72 -8.394 8.881 7.582 1.00 0.00 C ATOM 1113 O LEU A 72 -8.068 9.036 8.743 1.00 0.00 O ATOM 1114 CB LEU A 72 -6.339 7.850 6.605 1.00 0.00 C ATOM 1115 CG LEU A 72 -5.942 7.751 5.127 1.00 0.00 C ATOM 1116 CD1 LEU A 72 -4.436 7.983 4.991 1.00 0.00 C ATOM 1117 CD2 LEU A 72 -6.285 6.359 4.589 1.00 0.00 C ATOM 0 H LEU A 72 -8.315 8.494 4.841 1.00 0.00 H new ATOM 0 HA LEU A 72 -8.082 6.769 7.281 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -6.016 8.809 7.011 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -5.831 7.074 7.177 1.00 0.00 H new ATOM 0 HG LEU A 72 -6.487 8.504 4.558 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -4.150 7.913 3.941 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -4.185 8.973 5.370 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -3.898 7.228 5.564 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -6.001 6.295 3.539 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -5.742 5.605 5.159 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -7.357 6.185 4.686 1.00 0.00 H new ATOM 1129 N SER A 73 -9.211 9.712 6.992 1.00 0.00 N ATOM 1130 CA SER A 73 -9.760 10.871 7.749 1.00 0.00 C ATOM 1131 C SER A 73 -11.181 11.150 7.271 1.00 0.00 C ATOM 1132 O SER A 73 -11.421 11.328 6.094 1.00 0.00 O ATOM 1133 CB SER A 73 -8.886 12.101 7.502 1.00 0.00 C ATOM 1134 OG SER A 73 -7.537 11.691 7.324 1.00 0.00 O ATOM 0 H SER A 73 -9.520 9.638 6.023 1.00 0.00 H new ATOM 0 HA SER A 73 -9.769 10.644 8.815 1.00 0.00 H new ATOM 0 HB2 SER A 73 -9.234 12.638 6.620 1.00 0.00 H new ATOM 0 HB3 SER A 73 -8.961 12.789 8.344 1.00 0.00 H new ATOM 0 HG SER A 73 -6.975 12.477 7.164 1.00 0.00 H new ATOM 1140 N GLN A 74 -12.124 11.186 8.174 1.00 0.00 N ATOM 1141 CA GLN A 74 -13.530 11.456 7.770 1.00 0.00 C ATOM 1142 C GLN A 74 -13.546 12.629 6.791 1.00 0.00 C ATOM 1143 O GLN A 74 -14.461 12.791 6.014 1.00 0.00 O ATOM 1144 CB GLN A 74 -14.361 11.808 9.006 1.00 0.00 C ATOM 1145 CG GLN A 74 -15.834 11.496 8.737 1.00 0.00 C ATOM 1146 CD GLN A 74 -16.135 10.055 9.151 1.00 0.00 C ATOM 1147 OE1 GLN A 74 -15.739 9.073 8.387 1.00 0.00 O flip ATOM 1148 NE2 GLN A 74 -16.736 9.819 10.180 1.00 0.00 N flip ATOM 0 H GLN A 74 -11.979 11.040 9.173 1.00 0.00 H new ATOM 0 HA GLN A 74 -13.954 10.572 7.295 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -14.010 11.240 9.867 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -14.241 12.864 9.250 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -16.470 12.185 9.292 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -16.059 11.636 7.680 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -17.046 10.586 10.777 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -16.931 8.854 10.447 1.00 0.00 H new ATOM 1157 N ARG A 75 -12.530 13.443 6.828 1.00 0.00 N ATOM 1158 CA ARG A 75 -12.467 14.611 5.908 1.00 0.00 C ATOM 1159 C ARG A 75 -12.241 14.138 4.472 1.00 0.00 C ATOM 1160 O ARG A 75 -12.767 14.701 3.532 1.00 0.00 O ATOM 1161 CB ARG A 75 -11.303 15.506 6.328 1.00 0.00 C ATOM 1162 CG ARG A 75 -11.198 16.694 5.371 1.00 0.00 C ATOM 1163 CD ARG A 75 -9.941 16.547 4.510 1.00 0.00 C ATOM 1164 NE ARG A 75 -8.737 16.563 5.385 1.00 0.00 N ATOM 1165 CZ ARG A 75 -8.354 17.676 5.948 1.00 0.00 C ATOM 1166 NH1 ARG A 75 -9.024 18.777 5.739 1.00 0.00 N ATOM 1167 NH2 ARG A 75 -7.301 17.690 6.719 1.00 0.00 N ATOM 0 H ARG A 75 -11.735 13.349 7.460 1.00 0.00 H new ATOM 0 HA ARG A 75 -13.407 15.161 5.958 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -11.453 15.860 7.348 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -10.373 14.937 6.321 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -12.083 16.742 4.736 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -11.159 17.626 5.935 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -9.981 15.616 3.945 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -9.887 17.358 3.784 1.00 0.00 H new ATOM 0 HE ARG A 75 -8.211 15.704 5.545 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -9.846 18.767 5.136 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -8.725 19.647 6.179 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -6.777 16.830 6.882 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -7.002 18.561 7.159 1.00 0.00 H new ATOM 1181 N ASP A 76 -11.468 13.107 4.291 1.00 0.00 N ATOM 1182 CA ASP A 76 -11.216 12.610 2.916 1.00 0.00 C ATOM 1183 C ASP A 76 -12.379 11.718 2.516 1.00 0.00 C ATOM 1184 O ASP A 76 -12.802 11.688 1.375 1.00 0.00 O ATOM 1185 CB ASP A 76 -9.910 11.816 2.879 1.00 0.00 C ATOM 1186 CG ASP A 76 -8.787 12.642 3.512 1.00 0.00 C ATOM 1187 OD1 ASP A 76 -9.078 13.421 4.404 1.00 0.00 O ATOM 1188 OD2 ASP A 76 -7.653 12.480 3.093 1.00 0.00 O ATOM 0 H ASP A 76 -11.001 12.589 5.035 1.00 0.00 H new ATOM 0 HA ASP A 76 -11.128 13.447 2.223 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -10.030 10.875 3.416 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -9.654 11.565 1.849 1.00 0.00 H new ATOM 1193 N LEU A 77 -12.927 11.016 3.462 1.00 0.00 N ATOM 1194 CA LEU A 77 -14.080 10.162 3.167 1.00 0.00 C ATOM 1195 C LEU A 77 -15.243 11.078 2.890 1.00 0.00 C ATOM 1196 O LEU A 77 -16.035 10.839 2.008 1.00 0.00 O ATOM 1197 CB LEU A 77 -14.386 9.300 4.385 1.00 0.00 C ATOM 1198 CG LEU A 77 -15.514 8.317 4.068 1.00 0.00 C ATOM 1199 CD1 LEU A 77 -14.939 7.069 3.396 1.00 0.00 C ATOM 1200 CD2 LEU A 77 -16.210 7.932 5.371 1.00 0.00 C ATOM 0 H LEU A 77 -12.615 11.004 4.433 1.00 0.00 H new ATOM 0 HA LEU A 77 -13.886 9.510 2.315 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -13.492 8.754 4.687 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -14.671 9.933 5.225 1.00 0.00 H new ATOM 0 HG LEU A 77 -16.231 8.781 3.390 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -15.746 6.372 3.172 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -14.437 7.352 2.471 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -14.223 6.592 4.066 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -17.017 7.231 5.159 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -15.491 7.465 6.043 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -16.620 8.825 5.842 1.00 0.00 H new ATOM 1212 N GLN A 78 -15.332 12.150 3.622 1.00 0.00 N ATOM 1213 CA GLN A 78 -16.439 13.099 3.377 1.00 0.00 C ATOM 1214 C GLN A 78 -16.185 13.711 2.023 1.00 0.00 C ATOM 1215 O GLN A 78 -17.092 14.043 1.279 1.00 0.00 O ATOM 1216 CB GLN A 78 -16.473 14.185 4.460 1.00 0.00 C ATOM 1217 CG GLN A 78 -17.717 15.061 4.283 1.00 0.00 C ATOM 1218 CD GLN A 78 -18.869 14.483 5.105 1.00 0.00 C ATOM 1219 OE1 GLN A 78 -18.959 14.714 6.294 1.00 0.00 O ATOM 1220 NE2 GLN A 78 -19.761 13.733 4.517 1.00 0.00 N ATOM 0 H GLN A 78 -14.690 12.405 4.372 1.00 0.00 H new ATOM 0 HA GLN A 78 -17.403 12.591 3.406 1.00 0.00 H new ATOM 0 HB2 GLN A 78 -16.479 13.725 5.448 1.00 0.00 H new ATOM 0 HB3 GLN A 78 -15.574 14.799 4.400 1.00 0.00 H new ATOM 0 HG2 GLN A 78 -17.505 16.081 4.602 1.00 0.00 H new ATOM 0 HG3 GLN A 78 -17.995 15.108 3.230 1.00 0.00 H new ATOM 0 HE21 GLN A 78 -19.686 13.539 3.518 1.00 0.00 H new ATOM 0 HE22 GLN A 78 -20.533 13.341 5.056 1.00 0.00 H new ATOM 1229 N ALA A 79 -14.940 13.818 1.679 1.00 0.00 N ATOM 1230 CA ALA A 79 -14.599 14.361 0.358 1.00 0.00 C ATOM 1231 C ALA A 79 -14.980 13.312 -0.672 1.00 0.00 C ATOM 1232 O ALA A 79 -15.187 13.611 -1.831 1.00 0.00 O ATOM 1233 CB ALA A 79 -13.099 14.647 0.290 1.00 0.00 C ATOM 0 H ALA A 79 -14.146 13.551 2.261 1.00 0.00 H new ATOM 0 HA ALA A 79 -15.131 15.293 0.169 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -12.850 15.050 -0.692 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -12.832 15.372 1.058 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -12.545 13.723 0.455 1.00 0.00 H new ATOM 1239 N HIS A 80 -15.100 12.075 -0.259 1.00 0.00 N ATOM 1240 CA HIS A 80 -15.485 11.035 -1.248 1.00 0.00 C ATOM 1241 C HIS A 80 -16.989 11.135 -1.493 1.00 0.00 C ATOM 1242 O HIS A 80 -17.459 11.041 -2.608 1.00 0.00 O ATOM 1243 CB HIS A 80 -15.084 9.641 -0.742 1.00 0.00 C ATOM 1244 CG HIS A 80 -16.275 8.866 -0.244 1.00 0.00 C ATOM 1245 ND1 HIS A 80 -16.341 8.389 1.052 1.00 0.00 N ATOM 1246 CD2 HIS A 80 -17.426 8.436 -0.858 1.00 0.00 C ATOM 1247 CE1 HIS A 80 -17.490 7.702 1.176 1.00 0.00 C ATOM 1248 NE2 HIS A 80 -18.190 7.699 0.039 1.00 0.00 N ATOM 0 H HIS A 80 -14.951 11.750 0.696 1.00 0.00 H new ATOM 0 HA HIS A 80 -14.960 11.195 -2.190 1.00 0.00 H new ATOM 0 HB2 HIS A 80 -14.600 9.087 -1.546 1.00 0.00 H new ATOM 0 HB3 HIS A 80 -14.353 9.741 0.061 1.00 0.00 H new ATOM 0 HD2 HIS A 80 -17.697 8.640 -1.883 1.00 0.00 H new ATOM 0 HE1 HIS A 80 -17.808 7.212 2.085 1.00 0.00 H new ATOM 0 HE2 HIS A 80 -19.091 7.252 -0.134 1.00 0.00 H new ATOM 1256 N ILE A 81 -17.745 11.334 -0.456 1.00 0.00 N ATOM 1257 CA ILE A 81 -19.224 11.451 -0.616 1.00 0.00 C ATOM 1258 C ILE A 81 -19.535 12.563 -1.600 1.00 0.00 C ATOM 1259 O ILE A 81 -20.237 12.373 -2.566 1.00 0.00 O ATOM 1260 CB ILE A 81 -19.922 11.834 0.703 1.00 0.00 C ATOM 1261 CG1 ILE A 81 -19.317 11.093 1.891 1.00 0.00 C ATOM 1262 CG2 ILE A 81 -21.418 11.518 0.614 1.00 0.00 C ATOM 1263 CD1 ILE A 81 -19.821 9.648 1.936 1.00 0.00 C ATOM 0 H ILE A 81 -17.405 11.422 0.502 1.00 0.00 H new ATOM 0 HA ILE A 81 -19.582 10.479 -0.955 1.00 0.00 H new ATOM 0 HB ILE A 81 -19.778 12.903 0.857 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -18.230 11.103 1.817 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -19.578 11.604 2.817 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -21.904 11.792 1.550 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -21.862 12.085 -0.204 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -21.555 10.452 0.432 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -19.379 9.135 2.790 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -20.907 9.644 2.033 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -19.537 9.135 1.017 1.00 0.00 H new ATOM 1275 N ASN A 82 -19.037 13.736 -1.350 1.00 0.00 N ATOM 1276 CA ASN A 82 -19.351 14.860 -2.267 1.00 0.00 C ATOM 1277 C ASN A 82 -18.663 14.635 -3.598 1.00 0.00 C ATOM 1278 O ASN A 82 -19.080 15.157 -4.612 1.00 0.00 O ATOM 1279 CB ASN A 82 -18.887 16.184 -1.664 1.00 0.00 C ATOM 1280 CG ASN A 82 -17.531 16.005 -0.993 1.00 0.00 C ATOM 1281 OD1 ASN A 82 -16.602 15.513 -1.603 1.00 0.00 O ATOM 1282 ND2 ASN A 82 -17.379 16.390 0.246 1.00 0.00 N ATOM 0 H ASN A 82 -18.433 13.965 -0.560 1.00 0.00 H new ATOM 0 HA ASN A 82 -20.430 14.903 -2.416 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -18.819 16.944 -2.443 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -19.618 16.538 -0.937 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -16.476 16.279 0.708 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -18.163 16.802 0.752 1.00 0.00 H new ATOM 1289 N HIS A 83 -17.611 13.869 -3.615 1.00 0.00 N ATOM 1290 CA HIS A 83 -16.918 13.643 -4.907 1.00 0.00 C ATOM 1291 C HIS A 83 -17.529 12.456 -5.664 1.00 0.00 C ATOM 1292 O HIS A 83 -17.202 12.234 -6.813 1.00 0.00 O ATOM 1293 CB HIS A 83 -15.430 13.386 -4.676 1.00 0.00 C ATOM 1294 CG HIS A 83 -14.772 14.648 -4.191 1.00 0.00 C ATOM 1295 ND1 HIS A 83 -15.282 15.880 -3.862 1.00 0.00 N flip ATOM 1296 CD2 HIS A 83 -13.402 14.738 -3.991 1.00 0.00 C flip ATOM 1297 CE1 HIS A 83 -14.248 16.719 -3.466 1.00 0.00 C flip ATOM 1298 NE2 HIS A 83 -13.137 15.985 -3.560 1.00 0.00 N flip ATOM 0 H HIS A 83 -17.208 13.398 -2.805 1.00 0.00 H new ATOM 0 HA HIS A 83 -17.042 14.543 -5.510 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -15.297 12.590 -3.944 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -14.960 13.051 -5.601 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -12.680 13.951 -4.152 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -14.326 17.748 -3.149 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -12.203 16.327 -3.333 1.00 0.00 H new ATOM 1307 N ARG A 84 -18.372 11.667 -5.028 1.00 0.00 N ATOM 1308 CA ARG A 84 -18.942 10.471 -5.727 1.00 0.00 C ATOM 1309 C ARG A 84 -20.460 10.563 -5.923 1.00 0.00 C ATOM 1310 O ARG A 84 -20.953 10.337 -7.010 1.00 0.00 O ATOM 1311 CB ARG A 84 -18.609 9.221 -4.910 1.00 0.00 C ATOM 1312 CG ARG A 84 -17.084 9.072 -4.803 1.00 0.00 C ATOM 1313 CD ARG A 84 -16.489 8.603 -6.137 1.00 0.00 C ATOM 1314 NE ARG A 84 -15.724 7.343 -5.924 1.00 0.00 N ATOM 1315 CZ ARG A 84 -16.346 6.195 -5.907 1.00 0.00 C ATOM 1316 NH1 ARG A 84 -17.640 6.150 -6.068 1.00 0.00 N ATOM 1317 NH2 ARG A 84 -15.673 5.091 -5.727 1.00 0.00 N ATOM 0 H ARG A 84 -18.685 11.800 -4.066 1.00 0.00 H new ATOM 0 HA ARG A 84 -18.496 10.424 -6.720 1.00 0.00 H new ATOM 0 HB2 ARG A 84 -19.049 9.296 -3.915 1.00 0.00 H new ATOM 0 HB3 ARG A 84 -19.039 8.338 -5.383 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -16.640 10.025 -4.516 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -16.838 8.357 -4.018 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -17.284 8.440 -6.865 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -15.835 9.373 -6.547 1.00 0.00 H new ATOM 0 HE ARG A 84 -14.713 7.377 -5.791 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -18.167 7.012 -6.207 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -18.125 5.253 -6.055 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -14.662 5.125 -5.600 1.00 0.00 H new ATOM 0 HH22 ARG A 84 -16.159 4.194 -5.714 1.00 0.00 H new ATOM 1331 N HIS A 85 -21.204 10.864 -4.897 1.00 0.00 N ATOM 1332 CA HIS A 85 -22.688 10.938 -5.049 1.00 0.00 C ATOM 1333 C HIS A 85 -23.239 12.131 -4.272 1.00 0.00 C ATOM 1334 O HIS A 85 -24.292 12.654 -4.580 1.00 0.00 O ATOM 1335 CB HIS A 85 -23.317 9.651 -4.514 1.00 0.00 C ATOM 1336 CG HIS A 85 -22.361 8.970 -3.570 1.00 0.00 C ATOM 1337 ND1 HIS A 85 -21.603 9.445 -2.527 1.00 0.00 N flip ATOM 1338 CD2 HIS A 85 -22.098 7.611 -3.638 1.00 0.00 C flip ATOM 1339 CE1 HIS A 85 -20.881 8.398 -1.956 1.00 0.00 C flip ATOM 1340 NE2 HIS A 85 -21.218 7.316 -2.664 1.00 0.00 N flip ATOM 0 H HIS A 85 -20.852 11.062 -3.960 1.00 0.00 H new ATOM 0 HA HIS A 85 -22.931 11.059 -6.105 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -24.251 9.878 -3.999 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -23.563 8.985 -5.341 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -22.523 6.914 -4.345 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -20.197 8.450 -1.122 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -20.853 6.380 -2.487 1.00 0.00 H new