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 71 TYR OH : rot -178:sc= 0.131! USER MOD Set 1.2: A 80 HIS : no HE2:sc= 0.932 K(o=-1.2,f=-15!) USER MOD Set 1.3: A 85 HIS : no HD1:sc= -2.3! C(o=-1.2!,f=-8.3!) USER MOD Set 2.1: A 53 CYS SG : rot 160:sc= 0.437 USER MOD Set 2.2: A 54 THR OG1 : rot 180:sc= -0.206 USER MOD Set 2.3: A 57 SER OG : rot -141:sc= 0.551 USER MOD Set 3.1: A 39 MET CE :methyl -165:sc= -0.0179 (180deg=0) USER MOD Set 3.2: A 44 SER OG : rot 180:sc= 0 USER MOD Set 4.1: A 20 CYS SG : rot -146:sc= -7.95! USER MOD Set 4.2: A 22 HIS : no HD1:sc= -8.34! C(o=-15!,f=-17!) USER MOD Set 4.3: A 40 CYS SG : rot 61:sc= 1.97 USER MOD Set 4.4: A 43 CYS SG : rot 140:sc= -1.06! USER MOD Set 5.1: A 4 CYS SG : rot 142:sc= 0.0452! USER MOD Set 5.2: A 7 CYS SG : rot 127:sc= 1.78! USER MOD Set 5.3: A 25 CYS SG : rot 131:sc= -5.01! USER MOD Set 5.4: A 28 CYS SG : rot -133:sc= 1.41! USER MOD Single : A 6 LYS NZ :NH3+ -131:sc= 0.0069 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -133:sc= -2.09 (180deg=-4.43!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl -142:sc= -0.368 (180deg=-5.61!) USER MOD Single : A 21 LYS NZ :NH3+ -148:sc= -0.223 (180deg=-1.38!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HE2:sc= -1.25 K(o=-1.3,f=-2.9!) 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 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 CYS SG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0.0938 USER MOD Single : A 73 SER OG : rot 180:sc= -0.0449 USER MOD Single : A 74 GLN :FLIP amide:sc=-0.00366 F(o=-0.72,f=-0.0037) USER MOD Single : A 78 GLN :FLIP amide:sc= -0.434 F(o=-1.1,f=-0.43) USER MOD Single : A 82 ASN :FLIP amide:sc= -1.19 F(o=-2.8,f=-1.2) USER MOD Single : A 83 HIS : no HD1:sc= -3.11! C(o=-3.1!,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 3 -13.397 -9.982 3.640 1.00 0.00 N ATOM 38 CA PHE A 3 -12.968 -11.097 2.746 1.00 0.00 C ATOM 39 C PHE A 3 -12.171 -10.534 1.564 1.00 0.00 C ATOM 40 O PHE A 3 -12.720 -9.912 0.676 1.00 0.00 O ATOM 41 CB PHE A 3 -14.203 -11.831 2.221 1.00 0.00 C ATOM 42 CG PHE A 3 -15.228 -11.947 3.324 1.00 0.00 C ATOM 43 CD1 PHE A 3 -15.057 -12.890 4.343 1.00 0.00 C ATOM 44 CD2 PHE A 3 -16.349 -11.108 3.327 1.00 0.00 C ATOM 45 CE1 PHE A 3 -16.007 -12.997 5.365 1.00 0.00 C ATOM 46 CE2 PHE A 3 -17.300 -11.215 4.349 1.00 0.00 C ATOM 47 CZ PHE A 3 -17.130 -12.159 5.368 1.00 0.00 C ATOM 0 HA PHE A 3 -12.341 -11.789 3.308 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -14.626 -11.293 1.373 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -13.925 -12.822 1.863 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -14.191 -13.536 4.341 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -16.480 -10.379 2.541 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -15.875 -13.725 6.151 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -18.165 -10.569 4.351 1.00 0.00 H new ATOM 0 HZ PHE A 3 -17.864 -12.242 6.156 1.00 0.00 H new ATOM 57 N CYS A 4 -10.879 -10.742 1.545 1.00 0.00 N ATOM 58 CA CYS A 4 -10.056 -10.212 0.418 1.00 0.00 C ATOM 59 C CYS A 4 -10.729 -10.538 -0.915 1.00 0.00 C ATOM 60 O CYS A 4 -11.084 -11.666 -1.182 1.00 0.00 O ATOM 61 CB CYS A 4 -8.659 -10.836 0.461 1.00 0.00 C ATOM 62 SG CYS A 4 -8.684 -12.499 -0.251 1.00 0.00 S ATOM 0 H CYS A 4 -10.361 -11.254 2.259 1.00 0.00 H new ATOM 0 HA CYS A 4 -9.968 -9.130 0.517 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.957 -10.209 -0.089 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.306 -10.881 1.491 1.00 0.00 H new ATOM 0 HG CYS A 4 -7.591 -12.699 -0.925 1.00 0.00 H new ATOM 67 N ASP A 5 -10.910 -9.554 -1.752 1.00 0.00 N ATOM 68 CA ASP A 5 -11.566 -9.804 -3.067 1.00 0.00 C ATOM 69 C ASP A 5 -10.590 -10.515 -4.007 1.00 0.00 C ATOM 70 O ASP A 5 -10.972 -11.027 -5.040 1.00 0.00 O ATOM 71 CB ASP A 5 -11.987 -8.469 -3.686 1.00 0.00 C ATOM 72 CG ASP A 5 -13.473 -8.519 -4.047 1.00 0.00 C ATOM 73 OD1 ASP A 5 -14.284 -8.503 -3.136 1.00 0.00 O ATOM 74 OD2 ASP A 5 -13.775 -8.573 -5.228 1.00 0.00 O ATOM 0 H ASP A 5 -10.632 -8.587 -1.582 1.00 0.00 H new ATOM 0 HA ASP A 5 -12.444 -10.433 -2.918 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.800 -7.656 -2.985 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.392 -8.265 -4.577 1.00 0.00 H new ATOM 79 N LYS A 6 -9.333 -10.552 -3.659 1.00 0.00 N ATOM 80 CA LYS A 6 -8.341 -11.230 -4.535 1.00 0.00 C ATOM 81 C LYS A 6 -8.460 -12.739 -4.357 1.00 0.00 C ATOM 82 O LYS A 6 -8.364 -13.489 -5.309 1.00 0.00 O ATOM 83 CB LYS A 6 -6.927 -10.778 -4.146 1.00 0.00 C ATOM 84 CG LYS A 6 -5.888 -11.376 -5.112 1.00 0.00 C ATOM 85 CD LYS A 6 -5.998 -10.721 -6.497 1.00 0.00 C ATOM 86 CE LYS A 6 -6.484 -11.757 -7.515 1.00 0.00 C ATOM 87 NZ LYS A 6 -6.808 -11.075 -8.800 1.00 0.00 N ATOM 0 H LYS A 6 -8.952 -10.142 -2.806 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.532 -10.970 -5.576 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.868 -9.690 -4.166 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.706 -11.090 -3.125 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.885 -11.228 -4.713 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.041 -12.452 -5.199 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.690 -9.880 -6.459 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.030 -10.323 -6.801 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.716 -12.513 -7.676 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.364 -12.273 -7.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.747 -11.380 -9.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.809 -10.045 -8.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.094 -11.324 -9.514 1.00 0.00 H new ATOM 101 N CYS A 7 -8.651 -13.188 -3.143 1.00 0.00 N ATOM 102 CA CYS A 7 -8.758 -14.651 -2.889 1.00 0.00 C ATOM 103 C CYS A 7 -10.068 -14.981 -2.168 1.00 0.00 C ATOM 104 O CYS A 7 -10.534 -16.102 -2.205 1.00 0.00 O ATOM 105 CB CYS A 7 -7.579 -15.105 -2.028 1.00 0.00 C ATOM 106 SG CYS A 7 -6.282 -13.844 -2.066 1.00 0.00 S ATOM 0 H CYS A 7 -8.737 -12.599 -2.315 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.744 -15.172 -3.846 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.908 -15.273 -1.002 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.189 -16.054 -2.397 1.00 0.00 H new ATOM 0 HG CYS A 7 -5.958 -13.518 -0.850 1.00 0.00 H new ATOM 111 N GLY A 8 -10.674 -14.027 -1.516 1.00 0.00 N ATOM 112 CA GLY A 8 -11.953 -14.323 -0.807 1.00 0.00 C ATOM 113 C GLY A 8 -11.654 -14.823 0.608 1.00 0.00 C ATOM 114 O GLY A 8 -12.507 -15.383 1.268 1.00 0.00 O ATOM 0 H GLY A 8 -10.344 -13.065 -1.443 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -12.572 -13.427 -0.763 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -12.519 -15.075 -1.357 1.00 0.00 H new ATOM 118 N LEU A 9 -10.454 -14.618 1.083 1.00 0.00 N ATOM 119 CA LEU A 9 -10.110 -15.074 2.460 1.00 0.00 C ATOM 120 C LEU A 9 -10.302 -13.899 3.423 1.00 0.00 C ATOM 121 O LEU A 9 -10.242 -12.756 3.019 1.00 0.00 O ATOM 122 CB LEU A 9 -8.651 -15.535 2.498 1.00 0.00 C ATOM 123 CG LEU A 9 -8.589 -17.053 2.325 1.00 0.00 C ATOM 124 CD1 LEU A 9 -9.309 -17.450 1.035 1.00 0.00 C ATOM 125 CD2 LEU A 9 -7.127 -17.498 2.249 1.00 0.00 C ATOM 0 H LEU A 9 -9.699 -14.155 0.577 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.753 -15.905 2.751 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.083 -15.045 1.707 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.193 -15.247 3.444 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.073 -17.535 3.174 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.265 -18.532 0.912 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.351 -17.133 1.087 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.825 -16.968 0.185 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.082 -18.580 2.126 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.644 -17.016 1.400 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.613 -17.216 3.168 1.00 0.00 H new ATOM 137 N PRO A 10 -10.535 -14.167 4.682 1.00 0.00 N ATOM 138 CA PRO A 10 -10.745 -13.092 5.689 1.00 0.00 C ATOM 139 C PRO A 10 -9.482 -12.262 5.918 1.00 0.00 C ATOM 140 O PRO A 10 -8.504 -12.719 6.476 1.00 0.00 O ATOM 141 CB PRO A 10 -11.156 -13.830 6.958 1.00 0.00 C ATOM 142 CG PRO A 10 -10.656 -15.228 6.789 1.00 0.00 C ATOM 143 CD PRO A 10 -10.621 -15.506 5.284 1.00 0.00 C ATOM 0 HA PRO A 10 -11.498 -12.376 5.359 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.722 -13.362 7.842 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -12.238 -13.814 7.088 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.664 -15.339 7.226 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.309 -15.937 7.298 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.765 -16.123 5.011 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -11.514 -16.036 4.954 1.00 0.00 H new ATOM 151 N ILE A 11 -9.512 -11.043 5.472 1.00 0.00 N ATOM 152 CA ILE A 11 -8.344 -10.134 5.620 1.00 0.00 C ATOM 153 C ILE A 11 -7.973 -9.976 7.095 1.00 0.00 C ATOM 154 O ILE A 11 -8.694 -9.382 7.872 1.00 0.00 O ATOM 155 CB ILE A 11 -8.721 -8.778 5.019 1.00 0.00 C ATOM 156 CG1 ILE A 11 -8.864 -8.923 3.506 1.00 0.00 C ATOM 157 CG2 ILE A 11 -7.640 -7.746 5.322 1.00 0.00 C ATOM 158 CD1 ILE A 11 -9.686 -7.758 2.960 1.00 0.00 C ATOM 0 H ILE A 11 -10.315 -10.627 5.000 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.479 -10.549 5.102 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.663 -8.445 5.456 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.880 -8.940 3.037 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.349 -9.869 3.264 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.921 -6.786 4.889 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.532 -7.639 6.401 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.693 -8.074 4.893 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.789 -7.860 1.880 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.674 -7.762 3.421 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.183 -6.819 3.189 1.00 0.00 H new ATOM 170 N LYS A 12 -6.835 -10.489 7.478 1.00 0.00 N ATOM 171 CA LYS A 12 -6.389 -10.356 8.893 1.00 0.00 C ATOM 172 C LYS A 12 -5.747 -8.981 9.065 1.00 0.00 C ATOM 173 O LYS A 12 -5.855 -8.355 10.101 1.00 0.00 O ATOM 174 CB LYS A 12 -5.366 -11.447 9.215 1.00 0.00 C ATOM 175 CG LYS A 12 -4.972 -11.359 10.691 1.00 0.00 C ATOM 176 CD LYS A 12 -4.158 -12.595 11.077 1.00 0.00 C ATOM 177 CE LYS A 12 -2.926 -12.698 10.175 1.00 0.00 C ATOM 178 NZ LYS A 12 -3.296 -13.386 8.906 1.00 0.00 N ATOM 0 H LYS A 12 -6.193 -10.996 6.869 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.239 -10.461 9.568 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.786 -12.429 8.998 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.484 -11.331 8.585 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.388 -10.456 10.869 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.864 -11.290 11.313 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.853 -12.531 12.121 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.770 -13.492 10.978 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.534 -11.704 9.961 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.135 -13.250 10.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.589 -14.118 8.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.231 -13.828 9.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.326 -12.693 8.131 1.00 0.00 H new ATOM 192 N VAL A 13 -5.098 -8.504 8.036 1.00 0.00 N ATOM 193 CA VAL A 13 -4.456 -7.166 8.088 1.00 0.00 C ATOM 194 C VAL A 13 -4.839 -6.422 6.816 1.00 0.00 C ATOM 195 O VAL A 13 -4.853 -6.982 5.740 1.00 0.00 O ATOM 196 CB VAL A 13 -2.947 -7.316 8.140 1.00 0.00 C ATOM 197 CG1 VAL A 13 -2.348 -6.201 9.000 1.00 0.00 C ATOM 198 CG2 VAL A 13 -2.584 -8.678 8.736 1.00 0.00 C ATOM 0 H VAL A 13 -4.986 -8.996 7.150 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.785 -6.624 8.974 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.544 -7.247 7.130 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.264 -6.311 9.036 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.600 -5.233 8.568 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.752 -6.264 10.010 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.500 -8.782 8.772 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.989 -8.753 9.745 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.004 -9.470 8.116 1.00 0.00 H new ATOM 208 N TYR A 14 -5.165 -5.176 6.921 1.00 0.00 N ATOM 209 CA TYR A 14 -5.580 -4.428 5.709 1.00 0.00 C ATOM 210 C TYR A 14 -4.368 -4.070 4.857 1.00 0.00 C ATOM 211 O TYR A 14 -3.623 -3.157 5.160 1.00 0.00 O ATOM 212 CB TYR A 14 -6.303 -3.151 6.116 1.00 0.00 C ATOM 213 CG TYR A 14 -7.773 -3.441 6.347 1.00 0.00 C ATOM 214 CD1 TYR A 14 -8.175 -4.584 7.052 1.00 0.00 C ATOM 215 CD2 TYR A 14 -8.734 -2.556 5.852 1.00 0.00 C ATOM 216 CE1 TYR A 14 -9.537 -4.838 7.257 1.00 0.00 C ATOM 217 CE2 TYR A 14 -10.095 -2.809 6.057 1.00 0.00 C ATOM 218 CZ TYR A 14 -10.496 -3.950 6.760 1.00 0.00 C ATOM 219 OH TYR A 14 -11.839 -4.200 6.962 1.00 0.00 O ATOM 0 H TYR A 14 -5.164 -4.640 7.789 1.00 0.00 H new ATOM 0 HA TYR A 14 -6.248 -5.061 5.125 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.857 -2.744 7.023 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.190 -2.395 5.338 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.434 -5.269 7.437 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.426 -1.674 5.310 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.846 -5.720 7.799 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -10.836 -2.123 5.673 1.00 0.00 H new ATOM 0 HH TYR A 14 -12.370 -3.485 6.554 1.00 0.00 H new ATOM 229 N GLY A 15 -4.190 -4.767 3.774 1.00 0.00 N ATOM 230 CA GLY A 15 -3.052 -4.460 2.866 1.00 0.00 C ATOM 231 C GLY A 15 -3.441 -3.241 2.048 1.00 0.00 C ATOM 232 O GLY A 15 -3.980 -3.349 0.967 1.00 0.00 O ATOM 0 H GLY A 15 -4.785 -5.540 3.476 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.146 -4.265 3.439 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.841 -5.308 2.215 1.00 0.00 H new ATOM 236 N ARG A 16 -3.192 -2.087 2.582 1.00 0.00 N ATOM 237 CA ARG A 16 -3.572 -0.825 1.885 1.00 0.00 C ATOM 238 C ARG A 16 -2.694 -0.591 0.659 1.00 0.00 C ATOM 239 O ARG A 16 -1.486 -0.692 0.727 1.00 0.00 O ATOM 240 CB ARG A 16 -3.379 0.336 2.859 1.00 0.00 C ATOM 241 CG ARG A 16 -4.041 1.597 2.308 1.00 0.00 C ATOM 242 CD ARG A 16 -5.214 1.982 3.207 1.00 0.00 C ATOM 243 NE ARG A 16 -5.998 3.067 2.564 1.00 0.00 N ATOM 244 CZ ARG A 16 -6.926 2.781 1.696 1.00 0.00 C ATOM 245 NH1 ARG A 16 -7.113 1.545 1.330 1.00 0.00 N ATOM 246 NH2 ARG A 16 -7.653 3.732 1.182 1.00 0.00 N ATOM 0 H ARG A 16 -2.735 -1.957 3.485 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.609 -0.897 1.558 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.809 0.084 3.828 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.316 0.514 3.019 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.318 2.412 2.264 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.389 1.424 1.290 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.850 1.115 3.383 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.848 2.311 4.179 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.809 4.040 2.803 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.533 0.803 1.723 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.839 1.319 0.650 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.496 4.701 1.459 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.380 3.508 0.502 1.00 0.00 H new ATOM 260 N MET A 17 -3.301 -0.249 -0.453 1.00 0.00 N ATOM 261 CA MET A 17 -2.510 0.030 -1.691 1.00 0.00 C ATOM 262 C MET A 17 -2.750 1.476 -2.126 1.00 0.00 C ATOM 263 O MET A 17 -3.880 1.936 -2.157 1.00 0.00 O ATOM 264 CB MET A 17 -2.939 -0.869 -2.856 1.00 0.00 C ATOM 265 CG MET A 17 -3.751 -2.074 -2.377 1.00 0.00 C ATOM 266 SD MET A 17 -2.710 -3.194 -1.414 1.00 0.00 S ATOM 267 CE MET A 17 -1.569 -3.656 -2.746 1.00 0.00 C ATOM 0 H MET A 17 -4.311 -0.151 -0.555 1.00 0.00 H new ATOM 0 HA MET A 17 -1.462 -0.157 -1.456 1.00 0.00 H new ATOM 0 HB2 MET A 17 -3.532 -0.289 -3.563 1.00 0.00 H new ATOM 0 HB3 MET A 17 -2.055 -1.216 -3.391 1.00 0.00 H new ATOM 0 HG2 MET A 17 -4.591 -1.736 -1.770 1.00 0.00 H new ATOM 0 HG3 MET A 17 -4.169 -2.602 -3.234 1.00 0.00 H new ATOM 0 HE1 MET A 17 -1.313 -4.712 -2.656 1.00 0.00 H new ATOM 0 HE2 MET A 17 -2.045 -3.479 -3.711 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.662 -3.055 -2.673 1.00 0.00 H new ATOM 277 N ILE A 18 -1.702 2.184 -2.482 1.00 0.00 N ATOM 278 CA ILE A 18 -1.859 3.600 -2.936 1.00 0.00 C ATOM 279 C ILE A 18 -1.348 3.731 -4.385 1.00 0.00 C ATOM 280 O ILE A 18 -0.501 2.971 -4.808 1.00 0.00 O ATOM 281 CB ILE A 18 -1.042 4.524 -2.023 1.00 0.00 C ATOM 282 CG1 ILE A 18 0.045 3.722 -1.320 1.00 0.00 C ATOM 283 CG2 ILE A 18 -1.952 5.158 -0.964 1.00 0.00 C ATOM 284 CD1 ILE A 18 0.921 4.673 -0.501 1.00 0.00 C ATOM 0 H ILE A 18 -0.742 1.838 -2.477 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.911 3.882 -2.891 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.591 5.307 -2.633 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.403 2.971 -0.670 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.652 3.189 -2.052 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -1.362 5.812 -0.322 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.732 5.740 -1.456 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -2.410 4.374 -0.361 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.701 4.104 0.005 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.379 5.407 -1.164 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.308 5.186 0.240 1.00 0.00 H new ATOM 296 N PRO A 19 -1.852 4.685 -5.149 1.00 0.00 N ATOM 297 CA PRO A 19 -2.893 5.657 -4.703 1.00 0.00 C ATOM 298 C PRO A 19 -4.294 5.050 -4.766 1.00 0.00 C ATOM 299 O PRO A 19 -5.267 5.655 -4.364 1.00 0.00 O ATOM 300 CB PRO A 19 -2.770 6.794 -5.713 1.00 0.00 C ATOM 301 CG PRO A 19 -2.313 6.139 -6.971 1.00 0.00 C ATOM 302 CD PRO A 19 -1.470 4.931 -6.553 1.00 0.00 C ATOM 0 HA PRO A 19 -2.750 5.970 -3.669 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -3.724 7.301 -5.855 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.056 7.546 -5.377 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.164 5.827 -7.577 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.727 6.830 -7.577 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.680 4.064 -7.180 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.404 5.140 -6.644 1.00 0.00 H new ATOM 310 N CYS A 20 -4.398 3.852 -5.273 1.00 0.00 N ATOM 311 CA CYS A 20 -5.728 3.196 -5.370 1.00 0.00 C ATOM 312 C CYS A 20 -6.437 3.329 -4.030 1.00 0.00 C ATOM 313 O CYS A 20 -7.649 3.381 -3.954 1.00 0.00 O ATOM 314 CB CYS A 20 -5.543 1.716 -5.705 1.00 0.00 C ATOM 315 SG CYS A 20 -7.081 1.061 -6.390 1.00 0.00 S ATOM 0 H CYS A 20 -3.616 3.300 -5.625 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.321 3.669 -6.153 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.731 1.592 -6.421 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.265 1.161 -4.809 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.222 -0.180 -6.031 1.00 0.00 H new ATOM 320 N LYS A 21 -5.685 3.373 -2.968 1.00 0.00 N ATOM 321 CA LYS A 21 -6.293 3.490 -1.623 1.00 0.00 C ATOM 322 C LYS A 21 -7.186 2.275 -1.416 1.00 0.00 C ATOM 323 O LYS A 21 -8.169 2.311 -0.703 1.00 0.00 O ATOM 324 CB LYS A 21 -7.101 4.792 -1.512 1.00 0.00 C ATOM 325 CG LYS A 21 -6.305 5.806 -0.687 1.00 0.00 C ATOM 326 CD LYS A 21 -7.043 7.145 -0.671 1.00 0.00 C ATOM 327 CE LYS A 21 -6.548 8.015 -1.828 1.00 0.00 C ATOM 328 NZ LYS A 21 -5.092 8.283 -1.660 1.00 0.00 N ATOM 0 H LYS A 21 -4.666 3.332 -2.978 1.00 0.00 H new ATOM 0 HA LYS A 21 -5.522 3.523 -0.854 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -7.306 5.193 -2.505 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.065 4.598 -1.041 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.174 5.439 0.331 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.309 5.933 -1.111 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -8.117 6.981 -0.759 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -6.875 7.654 0.278 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.729 7.513 -2.778 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.101 8.954 -1.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.865 9.221 -2.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.849 8.257 -0.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.545 7.558 -2.167 1.00 0.00 H new ATOM 342 N HIS A 22 -6.837 1.187 -2.047 1.00 0.00 N ATOM 343 CA HIS A 22 -7.649 -0.047 -1.900 1.00 0.00 C ATOM 344 C HIS A 22 -7.051 -0.899 -0.782 1.00 0.00 C ATOM 345 O HIS A 22 -6.002 -0.579 -0.263 1.00 0.00 O ATOM 346 CB HIS A 22 -7.644 -0.838 -3.209 1.00 0.00 C ATOM 347 CG HIS A 22 -8.595 -0.207 -4.189 1.00 0.00 C ATOM 348 ND1 HIS A 22 -8.935 -0.821 -5.387 1.00 0.00 N ATOM 349 CD2 HIS A 22 -9.294 0.976 -4.162 1.00 0.00 C ATOM 350 CE1 HIS A 22 -9.803 -0.015 -6.026 1.00 0.00 C ATOM 351 NE2 HIS A 22 -10.053 1.091 -5.321 1.00 0.00 N ATOM 0 H HIS A 22 -6.024 1.103 -2.657 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.678 0.219 -1.656 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.638 -0.860 -3.627 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -7.934 -1.872 -3.021 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -9.259 1.703 -3.364 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.242 -0.235 -6.988 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -10.672 1.860 -5.579 1.00 0.00 H new ATOM 359 N VAL A 23 -7.705 -1.970 -0.400 1.00 0.00 N ATOM 360 CA VAL A 23 -7.153 -2.824 0.699 1.00 0.00 C ATOM 361 C VAL A 23 -7.280 -4.304 0.348 1.00 0.00 C ATOM 362 O VAL A 23 -8.177 -4.717 -0.359 1.00 0.00 O ATOM 363 CB VAL A 23 -7.916 -2.562 1.992 1.00 0.00 C ATOM 364 CG1 VAL A 23 -7.911 -1.067 2.287 1.00 0.00 C ATOM 365 CG2 VAL A 23 -9.350 -3.060 1.842 1.00 0.00 C ATOM 0 H VAL A 23 -8.589 -2.288 -0.797 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.100 -2.573 0.827 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.438 -3.091 2.817 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.456 -0.877 3.211 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.883 -0.721 2.394 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.390 -0.533 1.467 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.898 -2.874 2.766 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.834 -2.533 1.020 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -9.344 -4.130 1.633 1.00 0.00 H new ATOM 375 N PHE A 24 -6.385 -5.102 0.864 1.00 0.00 N ATOM 376 CA PHE A 24 -6.425 -6.569 0.598 1.00 0.00 C ATOM 377 C PHE A 24 -5.601 -7.280 1.664 1.00 0.00 C ATOM 378 O PHE A 24 -4.757 -6.683 2.296 1.00 0.00 O ATOM 379 CB PHE A 24 -5.814 -6.871 -0.770 1.00 0.00 C ATOM 380 CG PHE A 24 -6.538 -6.091 -1.831 1.00 0.00 C ATOM 381 CD1 PHE A 24 -7.758 -6.558 -2.329 1.00 0.00 C ATOM 382 CD2 PHE A 24 -5.991 -4.902 -2.317 1.00 0.00 C ATOM 383 CE1 PHE A 24 -8.430 -5.834 -3.317 1.00 0.00 C ATOM 384 CE2 PHE A 24 -6.665 -4.177 -3.303 1.00 0.00 C ATOM 385 CZ PHE A 24 -7.883 -4.642 -3.807 1.00 0.00 C ATOM 0 H PHE A 24 -5.619 -4.797 1.465 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.460 -6.911 0.616 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.756 -6.610 -0.772 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -5.880 -7.938 -0.981 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -8.180 -7.477 -1.951 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.048 -4.543 -1.931 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -9.372 -6.194 -3.703 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -6.244 -3.255 -3.677 1.00 0.00 H new ATOM 0 HZ PHE A 24 -8.401 -4.083 -4.572 1.00 0.00 H new ATOM 395 N CYS A 25 -5.823 -8.549 1.863 1.00 0.00 N ATOM 396 CA CYS A 25 -5.025 -9.281 2.883 1.00 0.00 C ATOM 397 C CYS A 25 -3.552 -8.933 2.682 1.00 0.00 C ATOM 398 O CYS A 25 -2.940 -9.315 1.704 1.00 0.00 O ATOM 399 CB CYS A 25 -5.228 -10.783 2.705 1.00 0.00 C ATOM 400 SG CYS A 25 -5.711 -11.104 0.998 1.00 0.00 S ATOM 0 H CYS A 25 -6.518 -9.107 1.367 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.342 -8.997 3.886 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.310 -11.319 2.945 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.996 -11.144 3.389 1.00 0.00 H new ATOM 0 HG CYS A 25 -4.970 -12.054 0.509 1.00 0.00 H new ATOM 405 N TYR A 26 -2.984 -8.199 3.592 1.00 0.00 N ATOM 406 CA TYR A 26 -1.555 -7.806 3.449 1.00 0.00 C ATOM 407 C TYR A 26 -0.719 -9.030 3.071 1.00 0.00 C ATOM 408 O TYR A 26 0.392 -8.906 2.598 1.00 0.00 O ATOM 409 CB TYR A 26 -1.067 -7.200 4.770 1.00 0.00 C ATOM 410 CG TYR A 26 0.325 -6.607 4.623 1.00 0.00 C ATOM 411 CD1 TYR A 26 0.592 -5.611 3.665 1.00 0.00 C ATOM 412 CD2 TYR A 26 1.353 -7.051 5.465 1.00 0.00 C ATOM 413 CE1 TYR A 26 1.880 -5.072 3.556 1.00 0.00 C ATOM 414 CE2 TYR A 26 2.638 -6.509 5.352 1.00 0.00 C ATOM 415 CZ TYR A 26 2.902 -5.522 4.399 1.00 0.00 C ATOM 416 OH TYR A 26 4.171 -4.988 4.289 1.00 0.00 O ATOM 0 H TYR A 26 -3.447 -7.852 4.432 1.00 0.00 H new ATOM 0 HA TYR A 26 -1.449 -7.062 2.659 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -1.762 -6.426 5.097 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.058 -7.968 5.544 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -0.196 -5.262 3.014 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.153 -7.814 6.203 1.00 0.00 H new ATOM 0 HE1 TYR A 26 2.085 -4.308 2.820 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.428 -6.854 6.003 1.00 0.00 H new ATOM 0 HH TYR A 26 4.761 -5.409 4.948 1.00 0.00 H new ATOM 426 N ASP A 27 -1.243 -10.211 3.255 1.00 0.00 N ATOM 427 CA ASP A 27 -0.467 -11.427 2.879 1.00 0.00 C ATOM 428 C ASP A 27 -0.531 -11.604 1.364 1.00 0.00 C ATOM 429 O ASP A 27 0.459 -11.859 0.706 1.00 0.00 O ATOM 430 CB ASP A 27 -1.061 -12.656 3.572 1.00 0.00 C ATOM 431 CG ASP A 27 -0.247 -12.979 4.827 1.00 0.00 C ATOM 432 OD1 ASP A 27 -0.233 -12.156 5.727 1.00 0.00 O ATOM 433 OD2 ASP A 27 0.346 -14.044 4.866 1.00 0.00 O ATOM 0 H ASP A 27 -2.168 -10.386 3.647 1.00 0.00 H new ATOM 0 HA ASP A 27 0.571 -11.315 3.193 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.101 -12.469 3.839 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.055 -13.508 2.892 1.00 0.00 H new ATOM 438 N CYS A 28 -1.688 -11.453 0.796 1.00 0.00 N ATOM 439 CA CYS A 28 -1.799 -11.588 -0.676 1.00 0.00 C ATOM 440 C CYS A 28 -1.312 -10.289 -1.306 1.00 0.00 C ATOM 441 O CYS A 28 -0.931 -10.246 -2.459 1.00 0.00 O ATOM 442 CB CYS A 28 -3.250 -11.854 -1.087 1.00 0.00 C ATOM 443 SG CYS A 28 -3.911 -13.245 -0.133 1.00 0.00 S ATOM 0 H CYS A 28 -2.558 -11.243 1.284 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.195 -12.429 -1.016 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.855 -10.964 -0.917 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.301 -12.075 -2.153 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.525 -14.066 -0.932 1.00 0.00 H new ATOM 448 N ALA A 29 -1.312 -9.227 -0.548 1.00 0.00 N ATOM 449 CA ALA A 29 -0.838 -7.932 -1.091 1.00 0.00 C ATOM 450 C ALA A 29 0.666 -8.026 -1.314 1.00 0.00 C ATOM 451 O ALA A 29 1.189 -7.551 -2.302 1.00 0.00 O ATOM 452 CB ALA A 29 -1.155 -6.812 -0.095 1.00 0.00 C ATOM 0 H ALA A 29 -1.621 -9.204 0.424 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.337 -7.710 -2.034 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.806 -5.860 -0.495 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.232 -6.764 0.068 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.653 -7.014 0.851 1.00 0.00 H new ATOM 458 N ILE A 30 1.370 -8.646 -0.407 1.00 0.00 N ATOM 459 CA ILE A 30 2.834 -8.773 -0.579 1.00 0.00 C ATOM 460 C ILE A 30 3.114 -9.851 -1.618 1.00 0.00 C ATOM 461 O ILE A 30 4.053 -9.760 -2.382 1.00 0.00 O ATOM 462 CB ILE A 30 3.487 -9.119 0.761 1.00 0.00 C ATOM 463 CG1 ILE A 30 3.008 -10.475 1.287 1.00 0.00 C ATOM 464 CG2 ILE A 30 3.099 -8.054 1.775 1.00 0.00 C ATOM 465 CD1 ILE A 30 3.848 -10.870 2.503 1.00 0.00 C ATOM 0 H ILE A 30 0.991 -9.067 0.441 1.00 0.00 H new ATOM 0 HA ILE A 30 3.256 -7.829 -0.924 1.00 0.00 H new ATOM 0 HB ILE A 30 4.566 -9.163 0.615 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.954 -10.420 1.561 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.096 -11.232 0.508 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.556 -8.284 2.737 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.448 -7.080 1.431 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.015 -8.033 1.884 1.00 0.00 H new ATOM 0 HD11 ILE A 30 3.510 -11.835 2.881 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.896 -10.941 2.214 1.00 0.00 H new ATOM 0 HD13 ILE A 30 3.737 -10.116 3.282 1.00 0.00 H new ATOM 477 N LEU A 31 2.297 -10.865 -1.677 1.00 0.00 N ATOM 478 CA LEU A 31 2.535 -11.913 -2.706 1.00 0.00 C ATOM 479 C LEU A 31 2.332 -11.272 -4.076 1.00 0.00 C ATOM 480 O LEU A 31 3.066 -11.519 -5.013 1.00 0.00 O ATOM 481 CB LEU A 31 1.555 -13.078 -2.530 1.00 0.00 C ATOM 482 CG LEU A 31 1.866 -13.831 -1.228 1.00 0.00 C ATOM 483 CD1 LEU A 31 0.635 -14.622 -0.782 1.00 0.00 C ATOM 484 CD2 LEU A 31 3.031 -14.808 -1.446 1.00 0.00 C ATOM 0 H LEU A 31 1.490 -11.012 -1.070 1.00 0.00 H new ATOM 0 HA LEU A 31 3.546 -12.308 -2.607 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.532 -12.703 -2.508 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.628 -13.757 -3.379 1.00 0.00 H new ATOM 0 HG LEU A 31 2.139 -13.104 -0.463 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.860 -15.155 0.142 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.196 -13.937 -0.613 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.363 -15.339 -1.557 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.242 -15.336 -0.516 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.762 -15.528 -2.219 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.917 -14.254 -1.758 1.00 0.00 H new ATOM 496 N HIS A 32 1.345 -10.426 -4.191 1.00 0.00 N ATOM 497 CA HIS A 32 1.099 -9.746 -5.490 1.00 0.00 C ATOM 498 C HIS A 32 2.199 -8.714 -5.720 1.00 0.00 C ATOM 499 O HIS A 32 2.504 -8.361 -6.842 1.00 0.00 O ATOM 500 CB HIS A 32 -0.262 -9.050 -5.454 1.00 0.00 C ATOM 501 CG HIS A 32 -1.309 -9.965 -6.028 1.00 0.00 C ATOM 502 ND1 HIS A 32 -1.612 -9.984 -7.382 1.00 0.00 N ATOM 503 CD2 HIS A 32 -2.130 -10.898 -5.446 1.00 0.00 C ATOM 504 CE1 HIS A 32 -2.579 -10.902 -7.568 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.929 -11.485 -6.420 1.00 0.00 N ATOM 0 H HIS A 32 0.700 -10.178 -3.441 1.00 0.00 H new ATOM 0 HA HIS A 32 1.103 -10.477 -6.299 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.519 -8.784 -4.429 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -0.223 -8.122 -6.024 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -1.181 -9.408 -8.105 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.152 -11.139 -4.393 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -3.017 -11.137 -8.527 1.00 0.00 H new ATOM 514 N GLU A 33 2.803 -8.225 -4.669 1.00 0.00 N ATOM 515 CA GLU A 33 3.883 -7.222 -4.854 1.00 0.00 C ATOM 516 C GLU A 33 5.173 -7.943 -5.248 1.00 0.00 C ATOM 517 O GLU A 33 5.941 -7.463 -6.057 1.00 0.00 O ATOM 518 CB GLU A 33 4.078 -6.405 -3.563 1.00 0.00 C ATOM 519 CG GLU A 33 5.371 -6.797 -2.832 1.00 0.00 C ATOM 520 CD GLU A 33 5.419 -6.085 -1.480 1.00 0.00 C ATOM 521 OE1 GLU A 33 5.352 -4.866 -1.472 1.00 0.00 O ATOM 522 OE2 GLU A 33 5.521 -6.769 -0.475 1.00 0.00 O ATOM 0 H GLU A 33 2.596 -8.475 -3.702 1.00 0.00 H new ATOM 0 HA GLU A 33 3.609 -6.528 -5.648 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.105 -5.343 -3.805 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.225 -6.560 -2.902 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.409 -7.877 -2.689 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.239 -6.524 -3.432 1.00 0.00 H new ATOM 529 N LYS A 34 5.417 -9.099 -4.698 1.00 0.00 N ATOM 530 CA LYS A 34 6.650 -9.836 -5.068 1.00 0.00 C ATOM 531 C LYS A 34 6.438 -10.454 -6.447 1.00 0.00 C ATOM 532 O LYS A 34 7.375 -10.815 -7.131 1.00 0.00 O ATOM 533 CB LYS A 34 6.950 -10.922 -4.023 1.00 0.00 C ATOM 534 CG LYS A 34 6.334 -12.261 -4.445 1.00 0.00 C ATOM 535 CD LYS A 34 6.329 -13.219 -3.249 1.00 0.00 C ATOM 536 CE LYS A 34 7.767 -13.561 -2.852 1.00 0.00 C ATOM 537 NZ LYS A 34 7.767 -14.766 -1.977 1.00 0.00 N ATOM 0 H LYS A 34 4.819 -9.561 -4.013 1.00 0.00 H new ATOM 0 HA LYS A 34 7.504 -9.159 -5.096 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.028 -11.033 -3.905 1.00 0.00 H new ATOM 0 HB3 LYS A 34 6.552 -10.622 -3.054 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.317 -12.108 -4.807 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.904 -12.692 -5.268 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.809 -12.762 -2.407 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.786 -14.129 -3.503 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.368 -13.745 -3.743 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.221 -12.719 -2.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.744 -14.999 -1.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.208 -14.574 -1.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.349 -15.568 -2.491 1.00 0.00 H new ATOM 614 N MET A 39 1.230 -3.764 -8.954 1.00 0.00 N ATOM 615 CA MET A 39 -0.171 -4.005 -9.403 1.00 0.00 C ATOM 616 C MET A 39 -1.081 -4.343 -8.210 1.00 0.00 C ATOM 617 O MET A 39 -0.868 -5.307 -7.502 1.00 0.00 O ATOM 618 CB MET A 39 -0.171 -5.161 -10.406 1.00 0.00 C ATOM 619 CG MET A 39 0.067 -6.481 -9.672 1.00 0.00 C ATOM 620 SD MET A 39 0.755 -7.696 -10.825 1.00 0.00 S ATOM 621 CE MET A 39 -0.814 -8.249 -11.536 1.00 0.00 C ATOM 0 HA MET A 39 -0.558 -3.100 -9.872 1.00 0.00 H new ATOM 0 HB2 MET A 39 -1.123 -5.195 -10.936 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.605 -5.005 -11.155 1.00 0.00 H new ATOM 0 HG2 MET A 39 0.751 -6.327 -8.838 1.00 0.00 H new ATOM 0 HG3 MET A 39 -0.869 -6.851 -9.253 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.659 -9.181 -12.079 1.00 0.00 H new ATOM 0 HE2 MET A 39 -1.538 -8.411 -10.738 1.00 0.00 H new ATOM 0 HE3 MET A 39 -1.191 -7.489 -12.220 1.00 0.00 H new ATOM 631 N CYS A 40 -2.100 -3.543 -7.987 1.00 0.00 N ATOM 632 CA CYS A 40 -3.036 -3.798 -6.845 1.00 0.00 C ATOM 633 C CYS A 40 -3.871 -5.069 -7.118 1.00 0.00 C ATOM 634 O CYS A 40 -4.452 -5.203 -8.173 1.00 0.00 O ATOM 635 CB CYS A 40 -3.971 -2.592 -6.689 1.00 0.00 C ATOM 636 SG CYS A 40 -5.640 -3.156 -6.280 1.00 0.00 S ATOM 0 H CYS A 40 -2.323 -2.722 -8.550 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.462 -3.944 -5.930 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.599 -1.931 -5.906 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.989 -2.013 -7.612 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.614 -3.811 -5.157 1.00 0.00 H new ATOM 641 N PRO A 41 -3.939 -6.004 -6.189 1.00 0.00 N ATOM 642 CA PRO A 41 -4.721 -7.262 -6.381 1.00 0.00 C ATOM 643 C PRO A 41 -6.100 -7.038 -7.016 1.00 0.00 C ATOM 644 O PRO A 41 -6.620 -7.900 -7.695 1.00 0.00 O ATOM 645 CB PRO A 41 -4.884 -7.813 -4.966 1.00 0.00 C ATOM 646 CG PRO A 41 -3.735 -7.276 -4.184 1.00 0.00 C ATOM 647 CD PRO A 41 -3.289 -5.979 -4.862 1.00 0.00 C ATOM 0 HA PRO A 41 -4.205 -7.934 -7.067 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -5.833 -7.499 -4.531 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.880 -8.903 -4.968 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.028 -7.088 -3.151 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.918 -7.997 -4.158 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.597 -5.106 -4.287 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.204 -5.933 -4.954 1.00 0.00 H new ATOM 655 N GLY A 42 -6.701 -5.900 -6.799 1.00 0.00 N ATOM 656 CA GLY A 42 -8.047 -5.646 -7.388 1.00 0.00 C ATOM 657 C GLY A 42 -7.888 -4.908 -8.711 1.00 0.00 C ATOM 658 O GLY A 42 -8.233 -5.412 -9.762 1.00 0.00 O ATOM 0 H GLY A 42 -6.319 -5.136 -6.241 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.571 -6.589 -7.545 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.652 -5.056 -6.700 1.00 0.00 H new ATOM 662 N CYS A 43 -7.364 -3.718 -8.669 1.00 0.00 N ATOM 663 CA CYS A 43 -7.180 -2.948 -9.926 1.00 0.00 C ATOM 664 C CYS A 43 -6.119 -3.638 -10.782 1.00 0.00 C ATOM 665 O CYS A 43 -6.293 -3.835 -11.968 1.00 0.00 O ATOM 666 CB CYS A 43 -6.747 -1.524 -9.585 1.00 0.00 C ATOM 667 SG CYS A 43 -8.055 -0.716 -8.633 1.00 0.00 S ATOM 0 H CYS A 43 -7.055 -3.246 -7.819 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.116 -2.907 -10.484 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -5.820 -1.541 -9.011 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -6.546 -0.964 -10.498 1.00 0.00 H new ATOM 0 HG CYS A 43 -7.524 -0.000 -7.686 1.00 0.00 H new ATOM 672 N SER A 44 -5.035 -4.031 -10.174 1.00 0.00 N ATOM 673 CA SER A 44 -3.955 -4.747 -10.917 1.00 0.00 C ATOM 674 C SER A 44 -3.116 -3.776 -11.760 1.00 0.00 C ATOM 675 O SER A 44 -2.921 -3.983 -12.941 1.00 0.00 O ATOM 676 CB SER A 44 -4.583 -5.809 -11.825 1.00 0.00 C ATOM 677 OG SER A 44 -3.700 -6.919 -11.926 1.00 0.00 O ATOM 0 H SER A 44 -4.847 -3.886 -9.182 1.00 0.00 H new ATOM 0 HA SER A 44 -3.294 -5.219 -10.190 1.00 0.00 H new ATOM 0 HB2 SER A 44 -5.543 -6.129 -11.421 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.776 -5.392 -12.813 1.00 0.00 H new ATOM 0 HG SER A 44 -4.098 -7.602 -12.505 1.00 0.00 H new ATOM 683 N ASP A 45 -2.588 -2.730 -11.172 1.00 0.00 N ATOM 684 CA ASP A 45 -1.745 -1.793 -11.976 1.00 0.00 C ATOM 685 C ASP A 45 -1.280 -0.576 -11.153 1.00 0.00 C ATOM 686 O ASP A 45 -0.123 -0.207 -11.203 1.00 0.00 O ATOM 687 CB ASP A 45 -2.533 -1.296 -13.195 1.00 0.00 C ATOM 688 CG ASP A 45 -1.866 -1.803 -14.474 1.00 0.00 C ATOM 689 OD1 ASP A 45 -0.676 -1.578 -14.627 1.00 0.00 O ATOM 690 OD2 ASP A 45 -2.555 -2.405 -15.280 1.00 0.00 O ATOM 0 H ASP A 45 -2.701 -2.488 -10.188 1.00 0.00 H new ATOM 0 HA ASP A 45 -0.861 -2.348 -12.292 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -3.563 -1.649 -13.144 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -2.570 -0.207 -13.198 1.00 0.00 H new ATOM 695 N PRO A 46 -2.170 0.078 -10.451 1.00 0.00 N ATOM 696 CA PRO A 46 -1.836 1.307 -9.671 1.00 0.00 C ATOM 697 C PRO A 46 -1.239 1.078 -8.265 1.00 0.00 C ATOM 698 O PRO A 46 -1.625 1.730 -7.316 1.00 0.00 O ATOM 699 CB PRO A 46 -3.190 2.014 -9.579 1.00 0.00 C ATOM 700 CG PRO A 46 -4.199 0.914 -9.553 1.00 0.00 C ATOM 701 CD PRO A 46 -3.592 -0.268 -10.319 1.00 0.00 C ATOM 0 HA PRO A 46 -1.042 1.867 -10.164 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.254 2.629 -8.682 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -3.349 2.675 -10.431 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -4.433 0.630 -8.527 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -5.132 1.235 -10.016 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -3.725 -1.204 -9.777 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.063 -0.395 -11.294 1.00 0.00 H new ATOM 709 N VAL A 47 -0.279 0.200 -8.116 1.00 0.00 N ATOM 710 CA VAL A 47 0.333 0.011 -6.760 1.00 0.00 C ATOM 711 C VAL A 47 1.565 0.914 -6.627 1.00 0.00 C ATOM 712 O VAL A 47 2.531 0.764 -7.349 1.00 0.00 O ATOM 713 CB VAL A 47 0.752 -1.449 -6.566 1.00 0.00 C ATOM 714 CG1 VAL A 47 2.003 -1.545 -5.679 1.00 0.00 C ATOM 715 CG2 VAL A 47 -0.385 -2.203 -5.890 1.00 0.00 C ATOM 0 H VAL A 47 0.104 -0.386 -8.858 1.00 0.00 H new ATOM 0 HA VAL A 47 -0.403 0.273 -6.000 1.00 0.00 H new ATOM 0 HB VAL A 47 0.977 -1.881 -7.541 1.00 0.00 H new ATOM 0 HG11 VAL A 47 2.282 -2.591 -5.555 1.00 0.00 H new ATOM 0 HG12 VAL A 47 2.824 -1.004 -6.149 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.791 -1.108 -4.703 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -0.097 -3.244 -5.747 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -0.598 -1.749 -4.922 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -1.276 -2.156 -6.516 1.00 0.00 H new ATOM 725 N GLN A 48 1.548 1.826 -5.690 1.00 0.00 N ATOM 726 CA GLN A 48 2.729 2.713 -5.480 1.00 0.00 C ATOM 727 C GLN A 48 3.493 2.186 -4.272 1.00 0.00 C ATOM 728 O GLN A 48 4.610 1.719 -4.383 1.00 0.00 O ATOM 729 CB GLN A 48 2.265 4.148 -5.217 1.00 0.00 C ATOM 730 CG GLN A 48 3.479 5.064 -5.049 1.00 0.00 C ATOM 731 CD GLN A 48 3.479 6.118 -6.158 1.00 0.00 C ATOM 732 OE1 GLN A 48 4.028 5.902 -7.220 1.00 0.00 O ATOM 733 NE2 GLN A 48 2.880 7.260 -5.955 1.00 0.00 N ATOM 0 H GLN A 48 0.764 1.995 -5.060 1.00 0.00 H new ATOM 0 HA GLN A 48 3.366 2.716 -6.365 1.00 0.00 H new ATOM 0 HB2 GLN A 48 1.647 4.497 -6.044 1.00 0.00 H new ATOM 0 HB3 GLN A 48 1.646 4.181 -4.320 1.00 0.00 H new ATOM 0 HG2 GLN A 48 3.451 5.548 -4.073 1.00 0.00 H new ATOM 0 HG3 GLN A 48 4.398 4.479 -5.088 1.00 0.00 H new ATOM 0 HE21 GLN A 48 2.419 7.443 -5.064 1.00 0.00 H new ATOM 0 HE22 GLN A 48 2.873 7.970 -6.688 1.00 0.00 H new ATOM 742 N ARG A 49 2.881 2.228 -3.122 1.00 0.00 N ATOM 743 CA ARG A 49 3.547 1.693 -1.900 1.00 0.00 C ATOM 744 C ARG A 49 2.488 1.020 -1.036 1.00 0.00 C ATOM 745 O ARG A 49 1.489 1.609 -0.688 1.00 0.00 O ATOM 746 CB ARG A 49 4.227 2.813 -1.112 1.00 0.00 C ATOM 747 CG ARG A 49 4.144 4.125 -1.890 1.00 0.00 C ATOM 748 CD ARG A 49 4.793 5.235 -1.067 1.00 0.00 C ATOM 749 NE ARG A 49 4.708 6.523 -1.810 1.00 0.00 N ATOM 750 CZ ARG A 49 4.946 7.649 -1.194 1.00 0.00 C ATOM 751 NH1 ARG A 49 5.259 7.645 0.073 1.00 0.00 N ATOM 752 NH2 ARG A 49 4.871 8.777 -1.845 1.00 0.00 N ATOM 0 H ARG A 49 1.947 2.610 -2.974 1.00 0.00 H new ATOM 0 HA ARG A 49 4.316 0.977 -2.190 1.00 0.00 H new ATOM 0 HB2 ARG A 49 3.748 2.927 -0.139 1.00 0.00 H new ATOM 0 HB3 ARG A 49 5.270 2.556 -0.926 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.649 4.025 -2.851 1.00 0.00 H new ATOM 0 HG3 ARG A 49 3.104 4.372 -2.101 1.00 0.00 H new ATOM 0 HD2 ARG A 49 4.293 5.326 -0.103 1.00 0.00 H new ATOM 0 HD3 ARG A 49 5.835 4.989 -0.864 1.00 0.00 H new ATOM 0 HE ARG A 49 4.464 6.525 -2.800 1.00 0.00 H new ATOM 0 HH11 ARG A 49 5.318 6.762 0.581 1.00 0.00 H new ATOM 0 HH12 ARG A 49 5.445 8.524 0.555 1.00 0.00 H new ATOM 0 HH21 ARG A 49 4.626 8.779 -2.835 1.00 0.00 H new ATOM 0 HH22 ARG A 49 5.057 9.657 -1.364 1.00 0.00 H new ATOM 766 N ILE A 50 2.682 -0.213 -0.692 1.00 0.00 N ATOM 767 CA ILE A 50 1.661 -0.904 0.127 1.00 0.00 C ATOM 768 C ILE A 50 1.875 -0.606 1.591 1.00 0.00 C ATOM 769 O ILE A 50 2.989 -0.479 2.061 1.00 0.00 O ATOM 770 CB ILE A 50 1.751 -2.409 -0.056 1.00 0.00 C ATOM 771 CG1 ILE A 50 2.057 -2.722 -1.517 1.00 0.00 C ATOM 772 CG2 ILE A 50 0.427 -3.043 0.357 1.00 0.00 C ATOM 773 CD1 ILE A 50 1.898 -4.224 -1.778 1.00 0.00 C ATOM 0 H ILE A 50 3.499 -0.771 -0.940 1.00 0.00 H new ATOM 0 HA ILE A 50 0.684 -0.546 -0.198 1.00 0.00 H new ATOM 0 HB ILE A 50 2.549 -2.815 0.566 1.00 0.00 H new ATOM 0 HG12 ILE A 50 1.386 -2.159 -2.166 1.00 0.00 H new ATOM 0 HG13 ILE A 50 3.072 -2.408 -1.759 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.485 -4.124 0.228 1.00 0.00 H new ATOM 0 HG22 ILE A 50 0.224 -2.813 1.403 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.376 -2.646 -0.264 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.119 -4.437 -2.824 1.00 0.00 H new ATOM 0 HD12 ILE A 50 2.587 -4.779 -1.141 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.875 -4.526 -1.554 1.00 0.00 H new ATOM 785 N GLU A 51 0.807 -0.499 2.310 1.00 0.00 N ATOM 786 CA GLU A 51 0.912 -0.214 3.763 1.00 0.00 C ATOM 787 C GLU A 51 -0.103 -1.048 4.530 1.00 0.00 C ATOM 788 O GLU A 51 -1.224 -1.244 4.106 1.00 0.00 O ATOM 789 CB GLU A 51 0.663 1.268 4.001 1.00 0.00 C ATOM 790 CG GLU A 51 1.522 2.047 3.017 1.00 0.00 C ATOM 791 CD GLU A 51 1.447 3.542 3.332 1.00 0.00 C ATOM 792 OE1 GLU A 51 0.435 4.145 3.011 1.00 0.00 O ATOM 793 OE2 GLU A 51 2.401 4.060 3.889 1.00 0.00 O ATOM 0 H GLU A 51 -0.144 -0.597 1.955 1.00 0.00 H new ATOM 0 HA GLU A 51 1.910 -0.473 4.115 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -0.391 1.506 3.860 1.00 0.00 H new ATOM 0 HB3 GLU A 51 0.916 1.538 5.026 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.556 1.706 3.074 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.181 1.863 1.998 1.00 0.00 H new ATOM 800 N GLN A 52 0.298 -1.542 5.660 1.00 0.00 N ATOM 801 CA GLN A 52 -0.619 -2.377 6.481 1.00 0.00 C ATOM 802 C GLN A 52 -1.480 -1.469 7.358 1.00 0.00 C ATOM 803 O GLN A 52 -1.048 -0.419 7.790 1.00 0.00 O ATOM 804 CB GLN A 52 0.199 -3.326 7.363 1.00 0.00 C ATOM 805 CG GLN A 52 0.615 -2.606 8.648 1.00 0.00 C ATOM 806 CD GLN A 52 1.800 -3.339 9.281 1.00 0.00 C ATOM 807 OE1 GLN A 52 2.940 -3.051 8.975 1.00 0.00 O ATOM 808 NE2 GLN A 52 1.577 -4.279 10.158 1.00 0.00 N ATOM 0 H GLN A 52 1.228 -1.404 6.056 1.00 0.00 H new ATOM 0 HA GLN A 52 -1.262 -2.965 5.826 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -0.389 -4.211 7.605 1.00 0.00 H new ATOM 0 HB3 GLN A 52 1.083 -3.668 6.824 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.887 -1.574 8.428 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -0.221 -2.573 9.346 1.00 0.00 H new ATOM 0 HE21 GLN A 52 0.620 -4.520 10.415 1.00 0.00 H new ATOM 0 HE22 GLN A 52 2.360 -4.772 10.587 1.00 0.00 H new ATOM 817 N CYS A 53 -2.695 -1.864 7.620 1.00 0.00 N ATOM 818 CA CYS A 53 -3.584 -1.020 8.466 1.00 0.00 C ATOM 819 C CYS A 53 -4.496 -1.910 9.311 1.00 0.00 C ATOM 820 O CYS A 53 -4.680 -3.077 9.027 1.00 0.00 O ATOM 821 CB CYS A 53 -4.436 -0.120 7.569 1.00 0.00 C ATOM 822 SG CYS A 53 -3.939 1.606 7.800 1.00 0.00 S ATOM 0 H CYS A 53 -3.110 -2.734 7.285 1.00 0.00 H new ATOM 0 HA CYS A 53 -2.973 -0.405 9.127 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.314 -0.408 6.525 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.492 -0.241 7.812 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.328 2.310 6.779 1.00 0.00 H new ATOM 827 N THR A 54 -5.070 -1.364 10.349 1.00 0.00 N ATOM 828 CA THR A 54 -5.971 -2.172 11.213 1.00 0.00 C ATOM 829 C THR A 54 -7.379 -2.175 10.614 1.00 0.00 C ATOM 830 O THR A 54 -7.714 -1.351 9.787 1.00 0.00 O ATOM 831 CB THR A 54 -6.015 -1.564 12.617 1.00 0.00 C ATOM 832 OG1 THR A 54 -5.195 -0.404 12.654 1.00 0.00 O ATOM 833 CG2 THR A 54 -5.504 -2.584 13.635 1.00 0.00 C ATOM 0 H THR A 54 -4.952 -0.392 10.634 1.00 0.00 H new ATOM 0 HA THR A 54 -5.597 -3.194 11.273 1.00 0.00 H new ATOM 0 HB THR A 54 -7.042 -1.293 12.863 1.00 0.00 H new ATOM 0 HG1 THR A 54 -5.223 -0.012 13.552 1.00 0.00 H new ATOM 0 HG21 THR A 54 -5.536 -2.149 14.634 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.133 -3.473 13.606 1.00 0.00 H new ATOM 0 HG23 THR A 54 -4.477 -2.858 13.392 1.00 0.00 H new ATOM 841 N ARG A 55 -8.202 -3.101 11.019 1.00 0.00 N ATOM 842 CA ARG A 55 -9.584 -3.161 10.468 1.00 0.00 C ATOM 843 C ARG A 55 -10.251 -1.791 10.572 1.00 0.00 C ATOM 844 O ARG A 55 -10.388 -1.084 9.594 1.00 0.00 O ATOM 845 CB ARG A 55 -10.403 -4.190 11.250 1.00 0.00 C ATOM 846 CG ARG A 55 -9.811 -4.357 12.650 1.00 0.00 C ATOM 847 CD ARG A 55 -10.855 -4.983 13.576 1.00 0.00 C ATOM 848 NE ARG A 55 -11.899 -3.973 13.904 1.00 0.00 N ATOM 849 CZ ARG A 55 -11.658 -3.051 14.795 1.00 0.00 C ATOM 850 NH1 ARG A 55 -10.503 -3.017 15.401 1.00 0.00 N ATOM 851 NH2 ARG A 55 -12.572 -2.165 15.081 1.00 0.00 N ATOM 0 H ARG A 55 -7.977 -3.819 11.708 1.00 0.00 H new ATOM 0 HA ARG A 55 -9.536 -3.454 9.419 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -11.442 -3.867 11.319 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -10.401 -5.146 10.726 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -8.923 -4.987 12.608 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -9.497 -3.389 13.041 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -11.310 -5.849 13.095 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -10.379 -5.339 14.490 1.00 0.00 H new ATOM 0 HE ARG A 55 -12.803 -4.002 13.432 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -9.789 -3.711 15.178 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -10.314 -2.297 16.098 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -13.475 -2.193 14.608 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -12.383 -1.444 15.778 1.00 0.00 H new ATOM 865 N GLY A 56 -10.673 -1.410 11.743 1.00 0.00 N ATOM 866 CA GLY A 56 -11.336 -0.086 11.895 1.00 0.00 C ATOM 867 C GLY A 56 -10.308 1.034 11.724 1.00 0.00 C ATOM 868 O GLY A 56 -10.461 2.111 12.264 1.00 0.00 O ATOM 0 H GLY A 56 -10.588 -1.956 12.600 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -12.129 0.020 11.155 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -11.804 -0.015 12.877 1.00 0.00 H new ATOM 872 N SER A 57 -9.258 0.796 10.982 1.00 0.00 N ATOM 873 CA SER A 57 -8.235 1.859 10.795 1.00 0.00 C ATOM 874 C SER A 57 -8.705 2.816 9.706 1.00 0.00 C ATOM 875 O SER A 57 -8.229 3.930 9.600 1.00 0.00 O ATOM 876 CB SER A 57 -6.906 1.228 10.380 1.00 0.00 C ATOM 877 OG SER A 57 -5.867 2.188 10.519 1.00 0.00 O ATOM 0 H SER A 57 -9.068 -0.083 10.502 1.00 0.00 H new ATOM 0 HA SER A 57 -8.097 2.402 11.730 1.00 0.00 H new ATOM 0 HB2 SER A 57 -6.696 0.355 10.998 1.00 0.00 H new ATOM 0 HB3 SER A 57 -6.961 0.882 9.348 1.00 0.00 H new ATOM 0 HG SER A 57 -5.241 2.103 9.770 1.00 0.00 H new ATOM 883 N LEU A 58 -9.637 2.383 8.897 1.00 0.00 N ATOM 884 CA LEU A 58 -10.155 3.249 7.801 1.00 0.00 C ATOM 885 C LEU A 58 -11.641 3.516 8.020 1.00 0.00 C ATOM 886 O LEU A 58 -12.255 2.960 8.909 1.00 0.00 O ATOM 887 CB LEU A 58 -9.970 2.562 6.448 1.00 0.00 C ATOM 888 CG LEU A 58 -8.681 1.737 6.431 1.00 0.00 C ATOM 889 CD1 LEU A 58 -8.547 1.061 5.068 1.00 0.00 C ATOM 890 CD2 LEU A 58 -7.473 2.650 6.659 1.00 0.00 C ATOM 0 H LEU A 58 -10.064 1.458 8.951 1.00 0.00 H new ATOM 0 HA LEU A 58 -9.601 4.188 7.807 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -10.824 1.916 6.243 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -9.939 3.310 5.656 1.00 0.00 H new ATOM 0 HG LEU A 58 -8.718 0.988 7.222 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -7.632 0.470 5.044 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -9.404 0.410 4.899 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.509 1.821 4.287 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.560 2.055 6.645 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -7.429 3.400 5.869 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -7.569 3.146 7.625 1.00 0.00 H new ATOM 902 N PHE A 59 -12.220 4.370 7.211 1.00 0.00 N ATOM 903 CA PHE A 59 -13.670 4.692 7.355 1.00 0.00 C ATOM 904 C PHE A 59 -14.408 4.280 6.078 1.00 0.00 C ATOM 905 O PHE A 59 -14.145 4.787 5.008 1.00 0.00 O ATOM 906 CB PHE A 59 -13.829 6.196 7.587 1.00 0.00 C ATOM 907 CG PHE A 59 -12.945 6.624 8.735 1.00 0.00 C ATOM 908 CD1 PHE A 59 -11.561 6.719 8.554 1.00 0.00 C ATOM 909 CD2 PHE A 59 -13.512 6.924 9.979 1.00 0.00 C ATOM 910 CE1 PHE A 59 -10.741 7.116 9.617 1.00 0.00 C ATOM 911 CE2 PHE A 59 -12.692 7.321 11.043 1.00 0.00 C ATOM 912 CZ PHE A 59 -11.308 7.416 10.863 1.00 0.00 C ATOM 0 H PHE A 59 -11.745 4.860 6.453 1.00 0.00 H new ATOM 0 HA PHE A 59 -14.090 4.150 8.202 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -13.562 6.745 6.684 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -14.870 6.433 7.807 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -11.125 6.486 7.594 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -14.580 6.849 10.118 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -9.673 7.191 9.477 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -13.129 7.554 12.003 1.00 0.00 H new ATOM 0 HZ PHE A 59 -10.676 7.721 11.684 1.00 0.00 H new ATOM 922 N MET A 60 -15.320 3.350 6.183 1.00 0.00 N ATOM 923 CA MET A 60 -16.065 2.882 4.977 1.00 0.00 C ATOM 924 C MET A 60 -17.181 3.867 4.611 1.00 0.00 C ATOM 925 O MET A 60 -17.814 4.453 5.466 1.00 0.00 O ATOM 926 CB MET A 60 -16.677 1.510 5.263 1.00 0.00 C ATOM 927 CG MET A 60 -15.561 0.494 5.515 1.00 0.00 C ATOM 928 SD MET A 60 -15.401 -0.595 4.078 1.00 0.00 S ATOM 929 CE MET A 60 -14.328 -1.832 4.849 1.00 0.00 C ATOM 0 H MET A 60 -15.582 2.892 7.056 1.00 0.00 H new ATOM 0 HA MET A 60 -15.369 2.817 4.141 1.00 0.00 H new ATOM 0 HB2 MET A 60 -17.334 1.567 6.131 1.00 0.00 H new ATOM 0 HB3 MET A 60 -17.290 1.191 4.420 1.00 0.00 H new ATOM 0 HG2 MET A 60 -14.619 1.011 5.700 1.00 0.00 H new ATOM 0 HG3 MET A 60 -15.783 -0.093 6.406 1.00 0.00 H new ATOM 0 HE1 MET A 60 -14.098 -2.615 4.126 1.00 0.00 H new ATOM 0 HE2 MET A 60 -13.403 -1.358 5.177 1.00 0.00 H new ATOM 0 HE3 MET A 60 -14.836 -2.269 5.708 1.00 0.00 H new ATOM 939 N CYS A 61 -17.427 4.035 3.337 1.00 0.00 N ATOM 940 CA CYS A 61 -18.506 4.964 2.888 1.00 0.00 C ATOM 941 C CYS A 61 -19.763 4.154 2.558 1.00 0.00 C ATOM 942 O CYS A 61 -19.688 3.088 1.979 1.00 0.00 O ATOM 943 CB CYS A 61 -18.043 5.722 1.638 1.00 0.00 C ATOM 944 SG CYS A 61 -19.324 5.627 0.365 1.00 0.00 S ATOM 0 H CYS A 61 -16.923 3.565 2.584 1.00 0.00 H new ATOM 0 HA CYS A 61 -18.728 5.678 3.681 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -17.839 6.764 1.886 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -17.112 5.295 1.265 1.00 0.00 H new ATOM 0 HG CYS A 61 -18.932 6.271 -0.694 1.00 0.00 H new ATOM 1051 N ARG A 69 -15.469 3.241 -1.036 1.00 0.00 N ATOM 1052 CA ARG A 69 -14.087 3.794 -0.944 1.00 0.00 C ATOM 1053 C ARG A 69 -13.755 4.118 0.514 1.00 0.00 C ATOM 1054 O ARG A 69 -14.468 4.845 1.176 1.00 0.00 O ATOM 1055 CB ARG A 69 -13.988 5.066 -1.790 1.00 0.00 C ATOM 1056 CG ARG A 69 -13.140 4.785 -3.033 1.00 0.00 C ATOM 1057 CD ARG A 69 -13.268 5.951 -4.015 1.00 0.00 C ATOM 1058 NE ARG A 69 -11.963 6.172 -4.698 1.00 0.00 N ATOM 1059 CZ ARG A 69 -10.948 6.646 -4.029 1.00 0.00 C ATOM 1060 NH1 ARG A 69 -11.077 6.927 -2.761 1.00 0.00 N ATOM 1061 NH2 ARG A 69 -9.805 6.839 -4.628 1.00 0.00 N ATOM 0 HA ARG A 69 -13.378 3.055 -1.316 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -14.983 5.399 -2.083 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -13.541 5.871 -1.206 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -12.096 4.647 -2.750 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -13.467 3.859 -3.507 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -14.044 5.737 -4.750 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -13.571 6.854 -3.486 1.00 0.00 H new ATOM 0 HE ARG A 69 -11.863 5.953 -5.689 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -11.971 6.776 -2.294 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -10.284 7.298 -2.237 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -9.705 6.619 -5.619 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -9.011 7.210 -4.105 1.00 0.00 H new ATOM 1075 N THR A 70 -12.673 3.585 1.019 1.00 0.00 N ATOM 1076 CA THR A 70 -12.295 3.864 2.434 1.00 0.00 C ATOM 1077 C THR A 70 -11.347 5.061 2.484 1.00 0.00 C ATOM 1078 O THR A 70 -10.925 5.574 1.467 1.00 0.00 O ATOM 1079 CB THR A 70 -11.580 2.651 3.030 1.00 0.00 C ATOM 1080 OG1 THR A 70 -11.234 1.747 1.991 1.00 0.00 O ATOM 1081 CG2 THR A 70 -12.490 1.952 4.039 1.00 0.00 C ATOM 0 H THR A 70 -12.036 2.970 0.513 1.00 0.00 H new ATOM 0 HA THR A 70 -13.199 4.077 3.004 1.00 0.00 H new ATOM 0 HB THR A 70 -10.675 2.983 3.539 1.00 0.00 H new ATOM 0 HG1 THR A 70 -10.774 0.970 2.373 1.00 0.00 H new ATOM 0 HG21 THR A 70 -11.973 1.089 4.459 1.00 0.00 H new ATOM 0 HG22 THR A 70 -12.746 2.646 4.839 1.00 0.00 H new ATOM 0 HG23 THR A 70 -13.401 1.622 3.540 1.00 0.00 H new ATOM 1089 N TYR A 71 -10.993 5.495 3.664 1.00 0.00 N ATOM 1090 CA TYR A 71 -10.059 6.641 3.794 1.00 0.00 C ATOM 1091 C TYR A 71 -9.395 6.581 5.169 1.00 0.00 C ATOM 1092 O TYR A 71 -9.577 5.633 5.906 1.00 0.00 O ATOM 1093 CB TYR A 71 -10.828 7.951 3.635 1.00 0.00 C ATOM 1094 CG TYR A 71 -11.380 8.019 2.233 1.00 0.00 C ATOM 1095 CD1 TYR A 71 -10.574 8.477 1.185 1.00 0.00 C ATOM 1096 CD2 TYR A 71 -12.695 7.612 1.980 1.00 0.00 C ATOM 1097 CE1 TYR A 71 -11.083 8.529 -0.117 1.00 0.00 C ATOM 1098 CE2 TYR A 71 -13.204 7.666 0.679 1.00 0.00 C ATOM 1099 CZ TYR A 71 -12.398 8.124 -0.371 1.00 0.00 C ATOM 1100 OH TYR A 71 -12.901 8.177 -1.654 1.00 0.00 O ATOM 0 H TYR A 71 -11.315 5.099 4.547 1.00 0.00 H new ATOM 0 HA TYR A 71 -9.294 6.590 3.019 1.00 0.00 H new ATOM 0 HB2 TYR A 71 -11.637 8.005 4.363 1.00 0.00 H new ATOM 0 HB3 TYR A 71 -10.172 8.800 3.825 1.00 0.00 H new ATOM 0 HD1 TYR A 71 -9.559 8.790 1.381 1.00 0.00 H new ATOM 0 HD2 TYR A 71 -13.316 7.257 2.789 1.00 0.00 H new ATOM 0 HE1 TYR A 71 -10.461 8.882 -0.926 1.00 0.00 H new ATOM 0 HE2 TYR A 71 -14.219 7.354 0.483 1.00 0.00 H new ATOM 0 HH TYR A 71 -13.838 7.890 -1.650 1.00 0.00 H new ATOM 1110 N LEU A 72 -8.614 7.573 5.508 1.00 0.00 N ATOM 1111 CA LEU A 72 -7.915 7.569 6.826 1.00 0.00 C ATOM 1112 C LEU A 72 -8.417 8.724 7.689 1.00 0.00 C ATOM 1113 O LEU A 72 -8.057 8.845 8.843 1.00 0.00 O ATOM 1114 CB LEU A 72 -6.403 7.722 6.615 1.00 0.00 C ATOM 1115 CG LEU A 72 -6.056 7.593 5.128 1.00 0.00 C ATOM 1116 CD1 LEU A 72 -4.552 7.805 4.939 1.00 0.00 C ATOM 1117 CD2 LEU A 72 -6.432 6.195 4.628 1.00 0.00 C ATOM 0 H LEU A 72 -8.430 8.390 4.925 1.00 0.00 H new ATOM 0 HA LEU A 72 -8.122 6.624 7.328 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -6.073 8.691 6.989 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -5.871 6.962 7.187 1.00 0.00 H new ATOM 0 HG LEU A 72 -6.610 8.342 4.563 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -4.302 7.714 3.882 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -4.277 8.799 5.293 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -4.004 7.053 5.508 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -6.184 6.108 3.570 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -5.879 5.445 5.194 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -7.502 6.036 4.764 1.00 0.00 H new ATOM 1129 N SER A 73 -9.240 9.578 7.148 1.00 0.00 N ATOM 1130 CA SER A 73 -9.744 10.718 7.959 1.00 0.00 C ATOM 1131 C SER A 73 -11.137 11.113 7.477 1.00 0.00 C ATOM 1132 O SER A 73 -11.366 11.288 6.298 1.00 0.00 O ATOM 1133 CB SER A 73 -8.797 11.908 7.810 1.00 0.00 C ATOM 1134 OG SER A 73 -9.059 12.566 6.577 1.00 0.00 O ATOM 0 H SER A 73 -9.582 9.536 6.188 1.00 0.00 H new ATOM 0 HA SER A 73 -9.794 10.422 9.007 1.00 0.00 H new ATOM 0 HB2 SER A 73 -8.932 12.601 8.641 1.00 0.00 H new ATOM 0 HB3 SER A 73 -7.761 11.569 7.842 1.00 0.00 H new ATOM 0 HG SER A 73 -8.454 13.331 6.479 1.00 0.00 H new ATOM 1140 N GLN A 74 -12.068 11.245 8.383 1.00 0.00 N ATOM 1141 CA GLN A 74 -13.450 11.629 7.984 1.00 0.00 C ATOM 1142 C GLN A 74 -13.381 12.762 6.964 1.00 0.00 C ATOM 1143 O GLN A 74 -14.222 12.888 6.102 1.00 0.00 O ATOM 1144 CB GLN A 74 -14.225 12.088 9.215 1.00 0.00 C ATOM 1145 CG GLN A 74 -14.332 10.923 10.194 1.00 0.00 C ATOM 1146 CD GLN A 74 -15.533 10.054 9.826 1.00 0.00 C ATOM 1147 OE1 GLN A 74 -15.408 9.159 8.883 1.00 0.00 O flip ATOM 1148 NE2 GLN A 74 -16.597 10.189 10.399 1.00 0.00 N flip ATOM 0 H GLN A 74 -11.930 11.103 9.384 1.00 0.00 H new ATOM 0 HA GLN A 74 -13.958 10.772 7.541 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -13.719 12.931 9.686 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -15.219 12.432 8.928 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -13.419 10.329 10.169 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -14.440 11.298 11.212 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -16.695 10.888 11.135 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -17.392 9.603 10.143 1.00 0.00 H new ATOM 1157 N ARG A 75 -12.378 13.589 7.061 1.00 0.00 N ATOM 1158 CA ARG A 75 -12.240 14.717 6.101 1.00 0.00 C ATOM 1159 C ARG A 75 -12.066 14.168 4.684 1.00 0.00 C ATOM 1160 O ARG A 75 -12.506 14.761 3.719 1.00 0.00 O ATOM 1161 CB ARG A 75 -11.006 15.535 6.478 1.00 0.00 C ATOM 1162 CG ARG A 75 -10.946 16.804 5.628 1.00 0.00 C ATOM 1163 CD ARG A 75 -9.513 17.025 5.141 1.00 0.00 C ATOM 1164 NE ARG A 75 -9.385 18.399 4.581 1.00 0.00 N ATOM 1165 CZ ARG A 75 -9.246 19.420 5.383 1.00 0.00 C ATOM 1166 NH1 ARG A 75 -9.221 19.237 6.674 1.00 0.00 N ATOM 1167 NH2 ARG A 75 -9.134 20.624 4.892 1.00 0.00 N ATOM 0 H ARG A 75 -11.645 13.531 7.768 1.00 0.00 H new ATOM 0 HA ARG A 75 -13.132 15.343 6.138 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -11.041 15.796 7.536 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -10.105 14.941 6.326 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -11.621 16.716 4.777 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -11.279 17.662 6.212 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -8.813 16.890 5.965 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -9.258 16.286 4.382 1.00 0.00 H new ATOM 0 HE ARG A 75 -9.406 18.542 3.571 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -9.310 18.296 7.058 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -9.112 20.035 7.300 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -9.155 20.767 3.882 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -9.025 21.422 5.518 1.00 0.00 H new ATOM 1181 N ASP A 76 -11.426 13.044 4.553 1.00 0.00 N ATOM 1182 CA ASP A 76 -11.220 12.461 3.203 1.00 0.00 C ATOM 1183 C ASP A 76 -12.471 11.689 2.808 1.00 0.00 C ATOM 1184 O ASP A 76 -12.897 11.700 1.666 1.00 0.00 O ATOM 1185 CB ASP A 76 -10.017 11.518 3.230 1.00 0.00 C ATOM 1186 CG ASP A 76 -8.746 12.300 2.897 1.00 0.00 C ATOM 1187 OD1 ASP A 76 -8.686 13.469 3.241 1.00 0.00 O ATOM 1188 OD2 ASP A 76 -7.853 11.717 2.304 1.00 0.00 O ATOM 0 H ASP A 76 -11.036 12.503 5.324 1.00 0.00 H new ATOM 0 HA ASP A 76 -11.032 13.254 2.479 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -9.925 11.057 4.213 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -10.158 10.711 2.511 1.00 0.00 H new ATOM 1193 N LEU A 77 -13.084 11.039 3.751 1.00 0.00 N ATOM 1194 CA LEU A 77 -14.315 10.292 3.446 1.00 0.00 C ATOM 1195 C LEU A 77 -15.430 11.303 3.286 1.00 0.00 C ATOM 1196 O LEU A 77 -16.345 11.119 2.515 1.00 0.00 O ATOM 1197 CB LEU A 77 -14.623 9.352 4.602 1.00 0.00 C ATOM 1198 CG LEU A 77 -16.004 8.736 4.407 1.00 0.00 C ATOM 1199 CD1 LEU A 77 -15.939 7.244 4.721 1.00 0.00 C ATOM 1200 CD2 LEU A 77 -16.992 9.418 5.356 1.00 0.00 C ATOM 0 H LEU A 77 -12.779 10.997 4.723 1.00 0.00 H new ATOM 0 HA LEU A 77 -14.206 9.703 2.536 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -13.868 8.567 4.657 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -14.586 9.896 5.546 1.00 0.00 H new ATOM 0 HG LEU A 77 -16.331 8.874 3.376 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -16.925 6.800 4.583 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -15.227 6.762 4.051 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -15.619 7.103 5.753 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -17.983 8.984 5.223 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -16.667 9.272 6.386 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -17.031 10.485 5.135 1.00 0.00 H new ATOM 1212 N GLN A 78 -15.341 12.394 3.985 1.00 0.00 N ATOM 1213 CA GLN A 78 -16.383 13.427 3.831 1.00 0.00 C ATOM 1214 C GLN A 78 -16.164 14.041 2.466 1.00 0.00 C ATOM 1215 O GLN A 78 -17.090 14.400 1.755 1.00 0.00 O ATOM 1216 CB GLN A 78 -16.251 14.492 4.922 1.00 0.00 C ATOM 1217 CG GLN A 78 -17.417 15.478 4.814 1.00 0.00 C ATOM 1218 CD GLN A 78 -18.724 14.766 5.173 1.00 0.00 C ATOM 1219 OE1 GLN A 78 -19.409 14.169 4.234 1.00 0.00 O flip ATOM 1220 NE2 GLN A 78 -19.126 14.753 6.319 1.00 0.00 N flip ATOM 0 H GLN A 78 -14.598 12.611 4.649 1.00 0.00 H new ATOM 0 HA GLN A 78 -17.381 12.999 3.922 1.00 0.00 H new ATOM 0 HB2 GLN A 78 -16.248 14.022 5.906 1.00 0.00 H new ATOM 0 HB3 GLN A 78 -15.303 15.020 4.818 1.00 0.00 H new ATOM 0 HG2 GLN A 78 -17.255 16.323 5.483 1.00 0.00 H new ATOM 0 HG3 GLN A 78 -17.475 15.879 3.802 1.00 0.00 H new ATOM 0 HE21 GLN A 78 -18.592 15.219 7.052 1.00 0.00 H new ATOM 0 HE22 GLN A 78 -19.998 14.276 6.548 1.00 0.00 H new ATOM 1229 N ALA A 79 -14.926 14.128 2.084 1.00 0.00 N ATOM 1230 CA ALA A 79 -14.604 14.678 0.756 1.00 0.00 C ATOM 1231 C ALA A 79 -15.036 13.658 -0.284 1.00 0.00 C ATOM 1232 O ALA A 79 -15.230 13.980 -1.437 1.00 0.00 O ATOM 1233 CB ALA A 79 -13.099 14.928 0.648 1.00 0.00 C ATOM 0 H ALA A 79 -14.122 13.839 2.642 1.00 0.00 H new ATOM 0 HA ALA A 79 -15.121 15.625 0.599 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -12.867 15.335 -0.336 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -12.792 15.639 1.416 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -12.563 13.989 0.788 1.00 0.00 H new ATOM 1239 N HIS A 80 -15.200 12.418 0.110 1.00 0.00 N ATOM 1240 CA HIS A 80 -15.623 11.400 -0.890 1.00 0.00 C ATOM 1241 C HIS A 80 -17.089 11.633 -1.233 1.00 0.00 C ATOM 1242 O HIS A 80 -17.477 11.675 -2.383 1.00 0.00 O ATOM 1243 CB HIS A 80 -15.437 9.991 -0.329 1.00 0.00 C ATOM 1244 CG HIS A 80 -16.008 8.991 -1.295 1.00 0.00 C ATOM 1245 ND1 HIS A 80 -15.310 8.550 -2.409 1.00 0.00 N ATOM 1246 CD2 HIS A 80 -17.213 8.337 -1.325 1.00 0.00 C ATOM 1247 CE1 HIS A 80 -16.096 7.669 -3.056 1.00 0.00 C ATOM 1248 NE2 HIS A 80 -17.268 7.503 -2.437 1.00 0.00 N ATOM 0 H HIS A 80 -15.062 12.076 1.061 1.00 0.00 H new ATOM 0 HA HIS A 80 -15.010 11.494 -1.787 1.00 0.00 H new ATOM 0 HB2 HIS A 80 -14.379 9.790 -0.163 1.00 0.00 H new ATOM 0 HB3 HIS A 80 -15.933 9.904 0.638 1.00 0.00 H new ATOM 0 HD1 HIS A 80 -14.373 8.840 -2.687 1.00 0.00 H new ATOM 0 HD2 HIS A 80 -18.001 8.452 -0.595 1.00 0.00 H new ATOM 0 HE1 HIS A 80 -15.813 7.159 -3.965 1.00 0.00 H new ATOM 1256 N ILE A 81 -17.899 11.802 -0.233 1.00 0.00 N ATOM 1257 CA ILE A 81 -19.348 12.053 -0.470 1.00 0.00 C ATOM 1258 C ILE A 81 -19.516 13.273 -1.359 1.00 0.00 C ATOM 1259 O ILE A 81 -20.221 13.244 -2.344 1.00 0.00 O ATOM 1260 CB ILE A 81 -20.052 12.349 0.854 1.00 0.00 C ATOM 1261 CG1 ILE A 81 -19.405 11.558 1.984 1.00 0.00 C ATOM 1262 CG2 ILE A 81 -21.535 11.996 0.756 1.00 0.00 C ATOM 1263 CD1 ILE A 81 -19.283 10.081 1.607 1.00 0.00 C ATOM 0 H ILE A 81 -17.621 11.777 0.748 1.00 0.00 H new ATOM 0 HA ILE A 81 -19.777 11.168 -0.940 1.00 0.00 H new ATOM 0 HB ILE A 81 -19.956 13.414 1.067 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -18.418 11.966 2.202 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -19.999 11.659 2.892 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -22.024 12.212 1.706 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -21.998 12.588 -0.033 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -21.642 10.936 0.525 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -18.819 9.533 2.427 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -20.275 9.672 1.413 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -18.669 9.984 0.712 1.00 0.00 H new ATOM 1275 N ASN A 82 -18.888 14.351 -1.005 1.00 0.00 N ATOM 1276 CA ASN A 82 -19.029 15.587 -1.810 1.00 0.00 C ATOM 1277 C ASN A 82 -18.315 15.418 -3.141 1.00 0.00 C ATOM 1278 O ASN A 82 -18.555 16.156 -4.077 1.00 0.00 O ATOM 1279 CB ASN A 82 -18.416 16.763 -1.049 1.00 0.00 C ATOM 1280 CG ASN A 82 -18.701 16.610 0.446 1.00 0.00 C ATOM 1281 OD1 ASN A 82 -17.750 16.847 1.307 1.00 0.00 O flip ATOM 1282 ND2 ASN A 82 -19.800 16.269 0.834 1.00 0.00 N flip ATOM 0 H ASN A 82 -18.280 14.430 -0.190 1.00 0.00 H new ATOM 0 HA ASN A 82 -20.086 15.780 -1.991 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -17.341 16.801 -1.223 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -18.831 17.702 -1.415 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -20.544 16.084 0.161 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -19.979 16.168 1.833 1.00 0.00 H new ATOM 1289 N HIS A 83 -17.419 14.475 -3.239 1.00 0.00 N ATOM 1290 CA HIS A 83 -16.688 14.313 -4.520 1.00 0.00 C ATOM 1291 C HIS A 83 -17.433 13.398 -5.499 1.00 0.00 C ATOM 1292 O HIS A 83 -17.248 13.514 -6.694 1.00 0.00 O ATOM 1293 CB HIS A 83 -15.294 13.743 -4.262 1.00 0.00 C ATOM 1294 CG HIS A 83 -14.395 14.834 -3.747 1.00 0.00 C ATOM 1295 ND1 HIS A 83 -13.011 14.751 -3.824 1.00 0.00 N ATOM 1296 CD2 HIS A 83 -14.666 16.036 -3.143 1.00 0.00 C ATOM 1297 CE1 HIS A 83 -12.507 15.874 -3.280 1.00 0.00 C ATOM 1298 NE2 HIS A 83 -13.472 16.688 -2.851 1.00 0.00 N ATOM 0 H HIS A 83 -17.166 13.821 -2.499 1.00 0.00 H new ATOM 0 HA HIS A 83 -16.612 15.302 -4.972 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -15.350 12.930 -3.538 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -14.885 13.323 -5.181 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -15.653 16.417 -2.928 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -11.452 16.089 -3.201 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -13.359 17.597 -2.403 1.00 0.00 H new ATOM 1307 N ARG A 84 -18.228 12.462 -5.024 1.00 0.00 N ATOM 1308 CA ARG A 84 -18.913 11.526 -5.974 1.00 0.00 C ATOM 1309 C ARG A 84 -20.420 11.442 -5.716 1.00 0.00 C ATOM 1310 O ARG A 84 -21.158 10.970 -6.559 1.00 0.00 O ATOM 1311 CB ARG A 84 -18.312 10.113 -5.850 1.00 0.00 C ATOM 1312 CG ARG A 84 -16.828 10.169 -5.444 1.00 0.00 C ATOM 1313 CD ARG A 84 -15.983 10.619 -6.638 1.00 0.00 C ATOM 1314 NE ARG A 84 -15.278 9.441 -7.217 1.00 0.00 N ATOM 1315 CZ ARG A 84 -14.642 9.552 -8.351 1.00 0.00 C ATOM 1316 NH1 ARG A 84 -14.625 10.696 -8.979 1.00 0.00 N ATOM 1317 NH2 ARG A 84 -14.024 8.521 -8.857 1.00 0.00 N ATOM 0 H ARG A 84 -18.429 12.309 -4.036 1.00 0.00 H new ATOM 0 HA ARG A 84 -18.757 11.921 -6.978 1.00 0.00 H new ATOM 0 HB2 ARG A 84 -18.872 9.541 -5.110 1.00 0.00 H new ATOM 0 HB3 ARG A 84 -18.412 9.589 -6.800 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -16.695 10.859 -4.611 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -16.498 9.188 -5.101 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -16.618 11.084 -7.392 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -15.260 11.371 -6.323 1.00 0.00 H new ATOM 0 HE ARG A 84 -15.293 8.547 -6.726 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -15.109 11.502 -8.583 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -14.128 10.784 -9.865 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -14.038 7.627 -8.366 1.00 0.00 H new ATOM 0 HH22 ARG A 84 -13.527 8.609 -9.743 1.00 0.00 H new ATOM 1331 N HIS A 85 -20.885 11.874 -4.576 1.00 0.00 N ATOM 1332 CA HIS A 85 -22.344 11.792 -4.284 1.00 0.00 C ATOM 1333 C HIS A 85 -22.936 13.195 -4.247 1.00 0.00 C ATOM 1334 O HIS A 85 -23.977 13.457 -4.817 1.00 0.00 O ATOM 1335 CB HIS A 85 -22.550 11.113 -2.929 1.00 0.00 C ATOM 1336 CG HIS A 85 -21.703 9.870 -2.853 1.00 0.00 C ATOM 1337 ND1 HIS A 85 -22.252 8.615 -2.641 1.00 0.00 N ATOM 1338 CD2 HIS A 85 -20.346 9.673 -2.950 1.00 0.00 C ATOM 1339 CE1 HIS A 85 -21.239 7.727 -2.616 1.00 0.00 C ATOM 1340 NE2 HIS A 85 -20.056 8.319 -2.799 1.00 0.00 N ATOM 0 H HIS A 85 -20.317 12.281 -3.833 1.00 0.00 H new ATOM 0 HA HIS A 85 -22.841 11.212 -5.062 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -22.283 11.797 -2.124 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -23.601 10.858 -2.795 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -19.615 10.450 -3.118 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -21.368 6.665 -2.466 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -19.138 7.875 -2.823 1.00 0.00 H new