USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 470 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 22 TYR OH : rot 30:sc= 0.764 USER MOD Set 1.2: A 53 TYR OH : rot -91:sc= 0.878 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 49:sc= 0.656 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -1.04 USER MOD Single : A 6 SER OG : rot 28:sc= 0.895 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0.296 X(o=0.3,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= -0.471 X(o=-0.47,f=-0.033) USER MOD Single : A 28 HIS : no HE2:sc= -6.89! C(o=-6.9!,f=-7.7!) USER MOD Single : A 36 THR OG1 : rot 119:sc= 0.152 USER MOD Single : A 38 SER OG : rot -63:sc= -1.65! USER MOD Single : A 39 LYS NZ :NH3+ -162:sc= -0.268 (180deg=-0.47) USER MOD Single : A 40 LYS NZ :NH3+ 172:sc= -1.05! (180deg=-1.13!) USER MOD Single : A 44 GLN : amide:sc= -1.06 K(o=-1.1,f=-3.5!) USER MOD Single : A 47 THR OG1 : rot 173:sc= 0.384 USER MOD Single : A 52 GLN : amide:sc= -1.57 K(o=-1.6,f=0.79) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -4.63! C(o=-4.6!,f=-6.1!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 22.594 -15.779 3.127 1.00 0.00 N ATOM 2 CA GLY A 1 21.768 -16.691 3.895 1.00 0.00 C ATOM 3 C GLY A 1 20.332 -16.723 3.409 1.00 0.00 C ATOM 4 O GLY A 1 19.538 -15.843 3.740 1.00 0.00 O ATOM 0 H1 GLY A 1 23.565 -15.794 3.498 1.00 0.00 H new ATOM 0 H2 GLY A 1 22.600 -16.073 2.129 1.00 0.00 H new ATOM 0 H3 GLY A 1 22.209 -14.816 3.202 1.00 0.00 H new ATOM 0 HA2 GLY A 1 22.190 -17.694 3.838 1.00 0.00 H new ATOM 0 HA3 GLY A 1 21.787 -16.397 4.944 1.00 0.00 H new ATOM 8 N SER A 2 19.999 -17.739 2.620 1.00 0.00 N ATOM 9 CA SER A 2 18.651 -17.879 2.082 1.00 0.00 C ATOM 10 C SER A 2 18.036 -19.212 2.498 1.00 0.00 C ATOM 11 O SER A 2 18.243 -20.235 1.844 1.00 0.00 O ATOM 12 CB SER A 2 18.673 -17.768 0.556 1.00 0.00 C ATOM 13 OG SER A 2 19.545 -18.730 -0.012 1.00 0.00 O ATOM 0 H SER A 2 20.644 -18.477 2.339 1.00 0.00 H new ATOM 0 HA SER A 2 18.039 -17.074 2.488 1.00 0.00 H new ATOM 0 HB2 SER A 2 17.666 -17.908 0.163 1.00 0.00 H new ATOM 0 HB3 SER A 2 18.992 -16.767 0.265 1.00 0.00 H new ATOM 0 HG SER A 2 19.354 -19.612 0.371 1.00 0.00 H new ATOM 19 N SER A 3 17.279 -19.193 3.590 1.00 0.00 N ATOM 20 CA SER A 3 16.636 -20.400 4.096 1.00 0.00 C ATOM 21 C SER A 3 15.126 -20.342 3.882 1.00 0.00 C ATOM 22 O SER A 3 14.392 -19.800 4.707 1.00 0.00 O ATOM 23 CB SER A 3 16.945 -20.583 5.583 1.00 0.00 C ATOM 24 OG SER A 3 16.622 -21.893 6.014 1.00 0.00 O ATOM 0 H SER A 3 17.096 -18.355 4.142 1.00 0.00 H new ATOM 0 HA SER A 3 17.031 -21.252 3.543 1.00 0.00 H new ATOM 0 HB2 SER A 3 18.002 -20.387 5.765 1.00 0.00 H new ATOM 0 HB3 SER A 3 16.381 -19.855 6.167 1.00 0.00 H new ATOM 0 HG SER A 3 16.830 -21.984 6.967 1.00 0.00 H new ATOM 30 N GLY A 4 14.671 -20.906 2.768 1.00 0.00 N ATOM 31 CA GLY A 4 13.252 -20.908 2.464 1.00 0.00 C ATOM 32 C GLY A 4 12.577 -19.603 2.837 1.00 0.00 C ATOM 33 O GLY A 4 11.913 -19.512 3.869 1.00 0.00 O ATOM 0 H GLY A 4 15.259 -21.362 2.070 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.112 -21.094 1.399 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.771 -21.728 2.997 1.00 0.00 H new ATOM 37 N SER A 5 12.749 -18.588 1.996 1.00 0.00 N ATOM 38 CA SER A 5 12.155 -17.280 2.245 1.00 0.00 C ATOM 39 C SER A 5 11.310 -16.831 1.057 1.00 0.00 C ATOM 40 O SER A 5 11.813 -16.684 -0.057 1.00 0.00 O ATOM 41 CB SER A 5 13.248 -16.247 2.527 1.00 0.00 C ATOM 42 OG SER A 5 12.703 -14.942 2.628 1.00 0.00 O ATOM 0 H SER A 5 13.295 -18.647 1.136 1.00 0.00 H new ATOM 0 HA SER A 5 11.507 -17.362 3.118 1.00 0.00 H new ATOM 0 HB2 SER A 5 13.763 -16.502 3.453 1.00 0.00 H new ATOM 0 HB3 SER A 5 13.992 -16.273 1.731 1.00 0.00 H new ATOM 0 HG SER A 5 13.421 -14.301 2.810 1.00 0.00 H new ATOM 48 N SER A 6 10.021 -16.616 1.304 1.00 0.00 N ATOM 49 CA SER A 6 9.103 -16.188 0.255 1.00 0.00 C ATOM 50 C SER A 6 8.705 -14.728 0.444 1.00 0.00 C ATOM 51 O SER A 6 7.949 -14.392 1.354 1.00 0.00 O ATOM 52 CB SER A 6 7.855 -17.073 0.248 1.00 0.00 C ATOM 53 OG SER A 6 7.133 -16.944 1.461 1.00 0.00 O ATOM 0 H SER A 6 9.589 -16.731 2.221 1.00 0.00 H new ATOM 0 HA SER A 6 9.614 -16.286 -0.703 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.215 -16.799 -0.591 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.144 -18.114 0.102 1.00 0.00 H new ATOM 0 HG SER A 6 7.293 -16.056 1.844 1.00 0.00 H new ATOM 59 N GLY A 7 9.221 -13.863 -0.424 1.00 0.00 N ATOM 60 CA GLY A 7 8.909 -12.448 -0.336 1.00 0.00 C ATOM 61 C GLY A 7 8.042 -11.973 -1.486 1.00 0.00 C ATOM 62 O GLY A 7 7.879 -12.678 -2.483 1.00 0.00 O ATOM 0 H GLY A 7 9.849 -14.117 -1.186 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.398 -12.250 0.606 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.836 -11.875 -0.323 1.00 0.00 H new ATOM 66 N CYS A 8 7.483 -10.776 -1.348 1.00 0.00 N ATOM 67 CA CYS A 8 6.626 -10.208 -2.381 1.00 0.00 C ATOM 68 C CYS A 8 7.343 -10.182 -3.728 1.00 0.00 C ATOM 69 O CYS A 8 8.486 -10.622 -3.844 1.00 0.00 O ATOM 70 CB CYS A 8 6.194 -8.792 -1.994 1.00 0.00 C ATOM 71 SG CYS A 8 7.498 -7.536 -2.196 1.00 0.00 S ATOM 0 H CYS A 8 7.608 -10.180 -0.530 1.00 0.00 H new ATOM 0 HA CYS A 8 5.741 -10.838 -2.471 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.334 -8.508 -2.600 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.865 -8.795 -0.955 1.00 0.00 H new ATOM 76 N VAL A 9 6.661 -9.663 -4.745 1.00 0.00 N ATOM 77 CA VAL A 9 7.232 -9.579 -6.084 1.00 0.00 C ATOM 78 C VAL A 9 7.703 -8.162 -6.392 1.00 0.00 C ATOM 79 O VAL A 9 8.490 -7.943 -7.313 1.00 0.00 O ATOM 80 CB VAL A 9 6.216 -10.014 -7.156 1.00 0.00 C ATOM 81 CG1 VAL A 9 5.823 -11.471 -6.959 1.00 0.00 C ATOM 82 CG2 VAL A 9 4.990 -9.114 -7.125 1.00 0.00 C ATOM 0 H VAL A 9 5.713 -9.295 -4.667 1.00 0.00 H new ATOM 0 HA VAL A 9 8.086 -10.256 -6.107 1.00 0.00 H new ATOM 0 HB VAL A 9 6.684 -9.918 -8.136 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.104 -11.761 -7.726 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.709 -12.101 -7.036 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.373 -11.597 -5.974 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.283 -9.436 -7.889 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.518 -9.176 -6.144 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.290 -8.084 -7.319 1.00 0.00 H new ATOM 92 N LYS A 10 7.217 -7.200 -5.614 1.00 0.00 N ATOM 93 CA LYS A 10 7.589 -5.803 -5.801 1.00 0.00 C ATOM 94 C LYS A 10 9.031 -5.561 -5.367 1.00 0.00 C ATOM 95 O LYS A 10 9.925 -5.415 -6.201 1.00 0.00 O ATOM 96 CB LYS A 10 6.647 -4.893 -5.010 1.00 0.00 C ATOM 97 CG LYS A 10 6.976 -3.416 -5.140 1.00 0.00 C ATOM 98 CD LYS A 10 6.593 -2.878 -6.509 1.00 0.00 C ATOM 99 CE LYS A 10 7.096 -1.457 -6.710 1.00 0.00 C ATOM 100 NZ LYS A 10 6.805 -0.954 -8.081 1.00 0.00 N ATOM 0 H LYS A 10 6.564 -7.363 -4.848 1.00 0.00 H new ATOM 0 HA LYS A 10 7.504 -5.569 -6.862 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.625 -5.060 -5.349 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.684 -5.173 -3.957 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.449 -2.856 -4.367 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.042 -3.264 -4.973 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.006 -3.524 -7.284 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.509 -2.900 -6.620 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.630 -0.800 -5.976 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.171 -1.424 -6.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.164 0.017 -8.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.270 -1.566 -8.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.778 -0.962 -8.243 1.00 0.00 H new ATOM 114 N CYS A 11 9.250 -5.521 -4.057 1.00 0.00 N ATOM 115 CA CYS A 11 10.584 -5.297 -3.511 1.00 0.00 C ATOM 116 C CYS A 11 11.352 -6.611 -3.399 1.00 0.00 C ATOM 117 O CYS A 11 12.581 -6.619 -3.339 1.00 0.00 O ATOM 118 CB CYS A 11 10.490 -4.630 -2.138 1.00 0.00 C ATOM 119 SG CYS A 11 9.943 -5.744 -0.805 1.00 0.00 S ATOM 0 H CYS A 11 8.521 -5.641 -3.354 1.00 0.00 H new ATOM 0 HA CYS A 11 11.123 -4.638 -4.191 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.466 -4.221 -1.877 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.799 -3.790 -2.201 1.00 0.00 H new ATOM 124 N ASN A 12 10.619 -7.719 -3.372 1.00 0.00 N ATOM 125 CA ASN A 12 11.231 -9.038 -3.267 1.00 0.00 C ATOM 126 C ASN A 12 11.762 -9.281 -1.857 1.00 0.00 C ATOM 127 O ASN A 12 12.931 -9.621 -1.672 1.00 0.00 O ATOM 128 CB ASN A 12 12.367 -9.179 -4.283 1.00 0.00 C ATOM 129 CG ASN A 12 12.571 -10.614 -4.727 1.00 0.00 C ATOM 130 OD1 ASN A 12 12.433 -10.936 -5.907 1.00 0.00 O ATOM 131 ND2 ASN A 12 12.901 -11.485 -3.780 1.00 0.00 N ATOM 0 H ASN A 12 9.600 -7.730 -3.421 1.00 0.00 H new ATOM 0 HA ASN A 12 10.466 -9.784 -3.482 1.00 0.00 H new ATOM 0 HB2 ASN A 12 12.151 -8.560 -5.153 1.00 0.00 H new ATOM 0 HB3 ASN A 12 13.291 -8.802 -3.845 1.00 0.00 H new ATOM 0 HD21 ASN A 12 13.051 -12.465 -4.019 1.00 0.00 H new ATOM 0 HD22 ASN A 12 13.005 -11.173 -2.814 1.00 0.00 H new ATOM 138 N LYS A 13 10.895 -9.104 -0.866 1.00 0.00 N ATOM 139 CA LYS A 13 11.274 -9.305 0.528 1.00 0.00 C ATOM 140 C LYS A 13 10.262 -10.194 1.244 1.00 0.00 C ATOM 141 O LYS A 13 9.055 -10.052 1.055 1.00 0.00 O ATOM 142 CB LYS A 13 11.386 -7.959 1.247 1.00 0.00 C ATOM 143 CG LYS A 13 12.527 -7.092 0.741 1.00 0.00 C ATOM 144 CD LYS A 13 13.814 -7.366 1.501 1.00 0.00 C ATOM 145 CE LYS A 13 15.034 -6.923 0.708 1.00 0.00 C ATOM 146 NZ LYS A 13 15.190 -5.442 0.712 1.00 0.00 N ATOM 0 H LYS A 13 9.924 -8.822 -1.002 1.00 0.00 H new ATOM 0 HA LYS A 13 12.244 -9.801 0.547 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.448 -7.415 1.131 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.521 -8.137 2.314 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.684 -7.279 -0.321 1.00 0.00 H new ATOM 0 HG3 LYS A 13 12.259 -6.040 0.844 1.00 0.00 H new ATOM 0 HD2 LYS A 13 13.791 -6.844 2.458 1.00 0.00 H new ATOM 0 HD3 LYS A 13 13.888 -8.431 1.721 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.928 -7.383 1.129 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.947 -7.276 -0.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 16.032 -5.180 0.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 14.348 -5.003 0.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 15.298 -5.107 1.691 1.00 0.00 H new ATOM 160 N ALA A 14 10.763 -11.108 2.068 1.00 0.00 N ATOM 161 CA ALA A 14 9.902 -12.016 2.815 1.00 0.00 C ATOM 162 C ALA A 14 8.702 -11.279 3.399 1.00 0.00 C ATOM 163 O ALA A 14 8.822 -10.142 3.855 1.00 0.00 O ATOM 164 CB ALA A 14 10.692 -12.702 3.921 1.00 0.00 C ATOM 0 H ALA A 14 11.761 -11.239 2.235 1.00 0.00 H new ATOM 0 HA ALA A 14 9.529 -12.774 2.126 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.037 -13.377 4.471 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.513 -13.270 3.483 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.093 -11.951 4.602 1.00 0.00 H new ATOM 170 N ILE A 15 7.546 -11.934 3.382 1.00 0.00 N ATOM 171 CA ILE A 15 6.324 -11.340 3.910 1.00 0.00 C ATOM 172 C ILE A 15 6.087 -11.763 5.355 1.00 0.00 C ATOM 173 O ILE A 15 6.455 -12.867 5.760 1.00 0.00 O ATOM 174 CB ILE A 15 5.097 -11.731 3.065 1.00 0.00 C ATOM 175 CG1 ILE A 15 5.199 -11.120 1.666 1.00 0.00 C ATOM 176 CG2 ILE A 15 3.816 -11.282 3.752 1.00 0.00 C ATOM 177 CD1 ILE A 15 4.216 -11.708 0.677 1.00 0.00 C ATOM 0 H ILE A 15 7.430 -12.876 3.008 1.00 0.00 H new ATOM 0 HA ILE A 15 6.455 -10.259 3.867 1.00 0.00 H new ATOM 0 HB ILE A 15 5.073 -12.816 2.967 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.034 -10.045 1.735 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.211 -11.263 1.289 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.958 -11.565 3.143 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.741 -11.759 4.729 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.830 -10.199 3.877 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.345 -11.228 -0.293 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.395 -12.779 0.579 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.199 -11.541 1.032 1.00 0.00 H new ATOM 189 N THR A 16 5.469 -10.879 6.132 1.00 0.00 N ATOM 190 CA THR A 16 5.182 -11.161 7.533 1.00 0.00 C ATOM 191 C THR A 16 3.941 -12.035 7.675 1.00 0.00 C ATOM 192 O THR A 16 3.255 -12.320 6.693 1.00 0.00 O ATOM 193 CB THR A 16 4.976 -9.863 8.336 1.00 0.00 C ATOM 194 OG1 THR A 16 5.765 -8.808 7.774 1.00 0.00 O ATOM 195 CG2 THR A 16 5.353 -10.064 9.796 1.00 0.00 C ATOM 0 H THR A 16 5.157 -9.961 5.814 1.00 0.00 H new ATOM 0 HA THR A 16 6.046 -11.693 7.932 1.00 0.00 H new ATOM 0 HB THR A 16 3.921 -9.593 8.284 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.627 -7.986 8.289 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.199 -9.134 10.343 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.729 -10.847 10.228 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.401 -10.356 9.864 1.00 0.00 H new ATOM 203 N SER A 17 3.658 -12.457 8.903 1.00 0.00 N ATOM 204 CA SER A 17 2.500 -13.302 9.173 1.00 0.00 C ATOM 205 C SER A 17 1.224 -12.469 9.245 1.00 0.00 C ATOM 206 O SER A 17 0.357 -12.713 10.082 1.00 0.00 O ATOM 207 CB SER A 17 2.697 -14.070 10.482 1.00 0.00 C ATOM 208 OG SER A 17 1.982 -15.293 10.468 1.00 0.00 O ATOM 0 H SER A 17 4.214 -12.228 9.727 1.00 0.00 H new ATOM 0 HA SER A 17 2.402 -14.014 8.354 1.00 0.00 H new ATOM 0 HB2 SER A 17 3.758 -14.267 10.635 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.362 -13.459 11.320 1.00 0.00 H new ATOM 0 HG SER A 17 2.125 -15.765 11.315 1.00 0.00 H new ATOM 214 N GLY A 18 1.118 -11.483 8.359 1.00 0.00 N ATOM 215 CA GLY A 18 -0.054 -10.628 8.338 1.00 0.00 C ATOM 216 C GLY A 18 -0.015 -9.618 7.209 1.00 0.00 C ATOM 217 O GLY A 18 -0.460 -8.482 7.367 1.00 0.00 O ATOM 0 H GLY A 18 1.823 -11.261 7.656 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.948 -11.244 8.239 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.133 -10.102 9.289 1.00 0.00 H new ATOM 221 N GLY A 19 0.521 -10.032 6.065 1.00 0.00 N ATOM 222 CA GLY A 19 0.608 -9.142 4.922 1.00 0.00 C ATOM 223 C GLY A 19 -0.654 -9.151 4.083 1.00 0.00 C ATOM 224 O GLY A 19 -1.757 -9.301 4.610 1.00 0.00 O ATOM 0 H GLY A 19 0.896 -10.968 5.909 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.802 -8.127 5.269 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.455 -9.434 4.302 1.00 0.00 H new ATOM 228 N ILE A 20 -0.494 -8.987 2.774 1.00 0.00 N ATOM 229 CA ILE A 20 -1.630 -8.976 1.861 1.00 0.00 C ATOM 230 C ILE A 20 -1.292 -9.683 0.553 1.00 0.00 C ATOM 231 O ILE A 20 -0.133 -9.724 0.138 1.00 0.00 O ATOM 232 CB ILE A 20 -2.089 -7.539 1.551 1.00 0.00 C ATOM 233 CG1 ILE A 20 -0.966 -6.758 0.865 1.00 0.00 C ATOM 234 CG2 ILE A 20 -2.527 -6.836 2.827 1.00 0.00 C ATOM 235 CD1 ILE A 20 -1.464 -5.669 -0.059 1.00 0.00 C ATOM 0 H ILE A 20 0.412 -8.860 2.322 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.440 -9.508 2.360 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.941 -7.584 0.873 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.326 -6.312 1.627 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.347 -7.452 0.296 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.849 -5.821 2.591 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.355 -7.383 3.278 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.692 -6.799 3.527 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.614 -5.158 -0.510 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.080 -6.110 -0.843 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.058 -4.953 0.509 1.00 0.00 H new ATOM 247 N THR A 21 -2.312 -10.238 -0.095 1.00 0.00 N ATOM 248 CA THR A 21 -2.123 -10.943 -1.356 1.00 0.00 C ATOM 249 C THR A 21 -2.970 -10.325 -2.463 1.00 0.00 C ATOM 250 O THR A 21 -4.196 -10.267 -2.361 1.00 0.00 O ATOM 251 CB THR A 21 -2.480 -12.435 -1.225 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.807 -13.002 -0.095 1.00 0.00 O ATOM 253 CG2 THR A 21 -2.097 -13.197 -2.485 1.00 0.00 C ATOM 0 H THR A 21 -3.277 -10.212 0.233 1.00 0.00 H new ATOM 0 HA THR A 21 -1.068 -10.851 -1.614 1.00 0.00 H new ATOM 0 HB THR A 21 -3.558 -12.517 -1.085 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.040 -13.951 -0.017 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.359 -14.249 -2.368 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.633 -12.782 -3.338 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.024 -13.107 -2.653 1.00 0.00 H new ATOM 261 N TYR A 22 -2.310 -9.865 -3.520 1.00 0.00 N ATOM 262 CA TYR A 22 -3.002 -9.250 -4.646 1.00 0.00 C ATOM 263 C TYR A 22 -3.046 -10.196 -5.842 1.00 0.00 C ATOM 264 O TYR A 22 -2.017 -10.715 -6.274 1.00 0.00 O ATOM 265 CB TYR A 22 -2.315 -7.942 -5.041 1.00 0.00 C ATOM 266 CG TYR A 22 -2.517 -7.566 -6.492 1.00 0.00 C ATOM 267 CD1 TYR A 22 -3.781 -7.600 -7.069 1.00 0.00 C ATOM 268 CD2 TYR A 22 -1.445 -7.178 -7.285 1.00 0.00 C ATOM 269 CE1 TYR A 22 -3.970 -7.259 -8.394 1.00 0.00 C ATOM 270 CE2 TYR A 22 -1.625 -6.834 -8.611 1.00 0.00 C ATOM 271 CZ TYR A 22 -2.889 -6.876 -9.161 1.00 0.00 C ATOM 272 OH TYR A 22 -3.073 -6.534 -10.481 1.00 0.00 O ATOM 0 H TYR A 22 -1.296 -9.907 -3.620 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.025 -9.037 -4.337 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.693 -7.138 -4.410 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.247 -8.028 -4.842 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.630 -7.898 -6.471 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.454 -7.145 -6.858 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.959 -7.292 -8.827 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -0.780 -6.534 -9.214 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.969 -6.156 -10.599 1.00 0.00 H new ATOM 282 N GLN A 23 -4.246 -10.415 -6.371 1.00 0.00 N ATOM 283 CA GLN A 23 -4.425 -11.299 -7.517 1.00 0.00 C ATOM 284 C GLN A 23 -3.718 -12.631 -7.292 1.00 0.00 C ATOM 285 O GLN A 23 -3.114 -13.187 -8.210 1.00 0.00 O ATOM 286 CB GLN A 23 -3.894 -10.634 -8.788 1.00 0.00 C ATOM 287 CG GLN A 23 -4.661 -11.020 -10.042 1.00 0.00 C ATOM 288 CD GLN A 23 -4.079 -10.398 -11.297 1.00 0.00 C ATOM 289 OE1 GLN A 23 -4.670 -9.493 -11.886 1.00 0.00 O ATOM 290 NE2 GLN A 23 -2.914 -10.882 -11.712 1.00 0.00 N ATOM 0 H GLN A 23 -5.108 -9.993 -6.025 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.492 -11.490 -7.634 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.935 -9.552 -8.666 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -2.845 -10.901 -8.917 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.660 -12.105 -10.145 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.701 -10.711 -9.937 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -2.460 -11.633 -11.192 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -2.474 -10.503 -12.550 1.00 0.00 H new ATOM 299 N ASP A 24 -3.797 -13.138 -6.067 1.00 0.00 N ATOM 300 CA ASP A 24 -3.165 -14.406 -5.722 1.00 0.00 C ATOM 301 C ASP A 24 -1.645 -14.282 -5.751 1.00 0.00 C ATOM 302 O ASP A 24 -0.941 -15.240 -6.066 1.00 0.00 O ATOM 303 CB ASP A 24 -3.618 -15.505 -6.685 1.00 0.00 C ATOM 304 CG ASP A 24 -3.542 -16.886 -6.064 1.00 0.00 C ATOM 305 OD1 ASP A 24 -2.417 -17.354 -5.792 1.00 0.00 O ATOM 306 OD2 ASP A 24 -4.609 -17.499 -5.850 1.00 0.00 O ATOM 0 H ASP A 24 -4.293 -12.690 -5.296 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.470 -14.672 -4.710 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.642 -15.308 -7.001 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.997 -15.478 -7.581 1.00 0.00 H new ATOM 311 N GLN A 25 -1.147 -13.094 -5.421 1.00 0.00 N ATOM 312 CA GLN A 25 0.289 -12.845 -5.411 1.00 0.00 C ATOM 313 C GLN A 25 0.716 -12.169 -4.112 1.00 0.00 C ATOM 314 O GLN A 25 -0.009 -11.355 -3.540 1.00 0.00 O ATOM 315 CB GLN A 25 0.685 -11.976 -6.606 1.00 0.00 C ATOM 316 CG GLN A 25 0.411 -12.629 -7.951 1.00 0.00 C ATOM 317 CD GLN A 25 0.470 -11.643 -9.101 1.00 0.00 C ATOM 318 OE1 GLN A 25 1.149 -11.878 -10.101 1.00 0.00 O ATOM 319 NE2 GLN A 25 -0.242 -10.530 -8.965 1.00 0.00 N ATOM 0 H GLN A 25 -1.717 -12.290 -5.157 1.00 0.00 H new ATOM 0 HA GLN A 25 0.799 -13.805 -5.484 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.143 -11.032 -6.553 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.747 -11.739 -6.536 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.139 -13.423 -8.120 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.573 -13.098 -7.929 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.791 -10.376 -8.119 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.240 -9.830 -9.706 1.00 0.00 H new ATOM 328 N PRO A 26 1.920 -12.514 -3.633 1.00 0.00 N ATOM 329 CA PRO A 26 2.471 -11.952 -2.396 1.00 0.00 C ATOM 330 C PRO A 26 2.841 -10.480 -2.542 1.00 0.00 C ATOM 331 O PRO A 26 3.756 -10.132 -3.289 1.00 0.00 O ATOM 332 CB PRO A 26 3.723 -12.797 -2.149 1.00 0.00 C ATOM 333 CG PRO A 26 4.119 -13.290 -3.498 1.00 0.00 C ATOM 334 CD PRO A 26 2.838 -13.478 -4.263 1.00 0.00 C ATOM 0 HA PRO A 26 1.751 -11.983 -1.578 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.517 -12.205 -1.695 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.515 -13.624 -1.470 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.771 -12.575 -3.999 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.671 -14.227 -3.424 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.970 -13.272 -5.325 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.467 -14.499 -4.180 1.00 0.00 H new ATOM 342 N TRP A 27 2.126 -9.621 -1.825 1.00 0.00 N ATOM 343 CA TRP A 27 2.381 -8.186 -1.875 1.00 0.00 C ATOM 344 C TRP A 27 2.424 -7.591 -0.472 1.00 0.00 C ATOM 345 O TRP A 27 1.850 -8.146 0.466 1.00 0.00 O ATOM 346 CB TRP A 27 1.307 -7.485 -2.708 1.00 0.00 C ATOM 347 CG TRP A 27 1.529 -7.603 -4.185 1.00 0.00 C ATOM 348 CD1 TRP A 27 1.161 -8.644 -4.989 1.00 0.00 C ATOM 349 CD2 TRP A 27 2.172 -6.646 -5.034 1.00 0.00 C ATOM 350 NE1 TRP A 27 1.537 -8.392 -6.287 1.00 0.00 N ATOM 351 CE2 TRP A 27 2.157 -7.172 -6.341 1.00 0.00 C ATOM 352 CE3 TRP A 27 2.756 -5.395 -4.819 1.00 0.00 C ATOM 353 CZ2 TRP A 27 2.706 -6.490 -7.424 1.00 0.00 C ATOM 354 CZ3 TRP A 27 3.300 -4.719 -5.894 1.00 0.00 C ATOM 355 CH2 TRP A 27 3.272 -5.267 -7.184 1.00 0.00 C ATOM 0 H TRP A 27 1.365 -9.893 -1.202 1.00 0.00 H new ATOM 0 HA TRP A 27 3.353 -8.031 -2.344 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.333 -7.906 -2.460 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.277 -6.430 -2.436 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.650 -9.534 -4.654 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.380 -9.013 -7.081 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.782 -4.964 -3.829 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.686 -6.911 -8.418 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.755 -3.752 -5.738 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.705 -4.714 -8.004 1.00 0.00 H new ATOM 366 N HIS A 28 3.105 -6.458 -0.335 1.00 0.00 N ATOM 367 CA HIS A 28 3.221 -5.787 0.956 1.00 0.00 C ATOM 368 C HIS A 28 2.302 -4.571 1.020 1.00 0.00 C ATOM 369 O HIS A 28 1.838 -4.077 -0.007 1.00 0.00 O ATOM 370 CB HIS A 28 4.668 -5.362 1.205 1.00 0.00 C ATOM 371 CG HIS A 28 5.623 -6.512 1.297 1.00 0.00 C ATOM 372 ND1 HIS A 28 6.962 -6.357 1.588 1.00 0.00 N ATOM 373 CD2 HIS A 28 5.426 -7.841 1.138 1.00 0.00 C ATOM 374 CE1 HIS A 28 7.547 -7.541 1.601 1.00 0.00 C ATOM 375 NE2 HIS A 28 6.637 -8.459 1.331 1.00 0.00 N ATOM 0 H HIS A 28 3.585 -5.985 -1.101 1.00 0.00 H new ATOM 0 HA HIS A 28 2.919 -6.490 1.732 1.00 0.00 H new ATOM 0 HB2 HIS A 28 4.987 -4.699 0.401 1.00 0.00 H new ATOM 0 HB3 HIS A 28 4.715 -4.787 2.130 1.00 0.00 H new ATOM 0 HD1 HIS A 28 7.428 -5.467 1.765 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.490 -8.326 0.903 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.592 -7.727 1.799 1.00 0.00 H new ATOM 383 N ALA A 29 2.044 -4.093 2.233 1.00 0.00 N ATOM 384 CA ALA A 29 1.182 -2.935 2.430 1.00 0.00 C ATOM 385 C ALA A 29 1.782 -1.689 1.787 1.00 0.00 C ATOM 386 O ALA A 29 1.063 -0.858 1.232 1.00 0.00 O ATOM 387 CB ALA A 29 0.943 -2.702 3.915 1.00 0.00 C ATOM 0 H ALA A 29 2.420 -4.490 3.094 1.00 0.00 H new ATOM 0 HA ALA A 29 0.226 -3.137 1.947 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.297 -1.834 4.048 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.464 -3.580 4.349 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.896 -2.525 4.414 1.00 0.00 H new ATOM 393 N ASP A 30 3.102 -1.565 1.866 1.00 0.00 N ATOM 394 CA ASP A 30 3.798 -0.420 1.291 1.00 0.00 C ATOM 395 C ASP A 30 4.099 -0.653 -0.186 1.00 0.00 C ATOM 396 O ASP A 30 4.166 0.292 -0.973 1.00 0.00 O ATOM 397 CB ASP A 30 5.097 -0.151 2.053 1.00 0.00 C ATOM 398 CG ASP A 30 4.952 -0.380 3.544 1.00 0.00 C ATOM 399 OD1 ASP A 30 4.243 0.413 4.201 1.00 0.00 O ATOM 400 OD2 ASP A 30 5.546 -1.352 4.056 1.00 0.00 O ATOM 0 H ASP A 30 3.712 -2.243 2.323 1.00 0.00 H new ATOM 0 HA ASP A 30 3.148 0.451 1.378 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.883 -0.798 1.664 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.413 0.877 1.875 1.00 0.00 H new ATOM 405 N CYS A 31 4.281 -1.916 -0.556 1.00 0.00 N ATOM 406 CA CYS A 31 4.576 -2.274 -1.938 1.00 0.00 C ATOM 407 C CYS A 31 3.305 -2.279 -2.782 1.00 0.00 C ATOM 408 O CYS A 31 3.349 -2.055 -3.992 1.00 0.00 O ATOM 409 CB CYS A 31 5.247 -3.647 -1.998 1.00 0.00 C ATOM 410 SG CYS A 31 6.862 -3.724 -1.158 1.00 0.00 S ATOM 0 H CYS A 31 4.229 -2.709 0.083 1.00 0.00 H new ATOM 0 HA CYS A 31 5.257 -1.526 -2.344 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.581 -4.385 -1.550 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.379 -3.929 -3.042 1.00 0.00 H new ATOM 415 N PHE A 32 2.173 -2.536 -2.135 1.00 0.00 N ATOM 416 CA PHE A 32 0.889 -2.571 -2.826 1.00 0.00 C ATOM 417 C PHE A 32 0.316 -1.165 -2.982 1.00 0.00 C ATOM 418 O PHE A 32 -0.896 -0.964 -2.905 1.00 0.00 O ATOM 419 CB PHE A 32 -0.100 -3.455 -2.063 1.00 0.00 C ATOM 420 CG PHE A 32 -1.308 -3.837 -2.870 1.00 0.00 C ATOM 421 CD1 PHE A 32 -1.168 -4.438 -4.110 1.00 0.00 C ATOM 422 CD2 PHE A 32 -2.585 -3.594 -2.388 1.00 0.00 C ATOM 423 CE1 PHE A 32 -2.277 -4.791 -4.855 1.00 0.00 C ATOM 424 CE2 PHE A 32 -3.698 -3.945 -3.128 1.00 0.00 C ATOM 425 CZ PHE A 32 -3.544 -4.543 -4.363 1.00 0.00 C ATOM 0 H PHE A 32 2.119 -2.723 -1.134 1.00 0.00 H new ATOM 0 HA PHE A 32 1.050 -2.990 -3.819 1.00 0.00 H new ATOM 0 HB2 PHE A 32 0.411 -4.361 -1.737 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.424 -2.931 -1.164 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.180 -4.633 -4.499 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.711 -3.125 -1.423 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.154 -5.260 -5.820 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.687 -3.752 -2.741 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.413 -4.816 -4.944 1.00 0.00 H new ATOM 435 N VAL A 33 1.198 -0.195 -3.201 1.00 0.00 N ATOM 436 CA VAL A 33 0.782 1.193 -3.368 1.00 0.00 C ATOM 437 C VAL A 33 1.008 1.665 -4.800 1.00 0.00 C ATOM 438 O VAL A 33 1.809 1.089 -5.536 1.00 0.00 O ATOM 439 CB VAL A 33 1.540 2.126 -2.405 1.00 0.00 C ATOM 440 CG1 VAL A 33 1.272 1.735 -0.960 1.00 0.00 C ATOM 441 CG2 VAL A 33 3.031 2.102 -2.705 1.00 0.00 C ATOM 0 H VAL A 33 2.205 -0.344 -3.267 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.283 1.235 -3.138 1.00 0.00 H new ATOM 0 HB VAL A 33 1.179 3.144 -2.553 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.816 2.405 -0.295 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.204 1.809 -0.755 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.604 0.710 -0.793 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.552 2.767 -2.016 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.410 1.087 -2.586 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.202 2.435 -3.729 1.00 0.00 H new ATOM 451 N CYS A 34 0.297 2.718 -5.189 1.00 0.00 N ATOM 452 CA CYS A 34 0.419 3.270 -6.532 1.00 0.00 C ATOM 453 C CYS A 34 1.866 3.644 -6.838 1.00 0.00 C ATOM 454 O CYS A 34 2.694 3.754 -5.933 1.00 0.00 O ATOM 455 CB CYS A 34 -0.480 4.498 -6.686 1.00 0.00 C ATOM 456 SG CYS A 34 0.132 5.980 -5.821 1.00 0.00 S ATOM 0 H CYS A 34 -0.370 3.206 -4.592 1.00 0.00 H new ATOM 0 HA CYS A 34 0.102 2.505 -7.241 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.586 4.727 -7.746 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.475 4.256 -6.311 1.00 0.00 H new ATOM 461 N VAL A 35 2.164 3.839 -8.118 1.00 0.00 N ATOM 462 CA VAL A 35 3.510 4.202 -8.544 1.00 0.00 C ATOM 463 C VAL A 35 3.634 5.708 -8.750 1.00 0.00 C ATOM 464 O VAL A 35 4.327 6.167 -9.658 1.00 0.00 O ATOM 465 CB VAL A 35 3.900 3.483 -9.849 1.00 0.00 C ATOM 466 CG1 VAL A 35 3.887 1.975 -9.652 1.00 0.00 C ATOM 467 CG2 VAL A 35 2.967 3.890 -10.980 1.00 0.00 C ATOM 0 H VAL A 35 1.491 3.752 -8.879 1.00 0.00 H new ATOM 0 HA VAL A 35 4.188 3.889 -7.750 1.00 0.00 H new ATOM 0 HB VAL A 35 4.913 3.781 -10.119 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.165 1.484 -10.585 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.599 1.704 -8.873 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.887 1.655 -9.357 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.257 3.373 -11.895 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.943 3.622 -10.721 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.032 4.967 -11.136 1.00 0.00 H new ATOM 477 N THR A 36 2.957 6.474 -7.899 1.00 0.00 N ATOM 478 CA THR A 36 2.990 7.928 -7.987 1.00 0.00 C ATOM 479 C THR A 36 3.217 8.557 -6.618 1.00 0.00 C ATOM 480 O THR A 36 4.303 9.058 -6.325 1.00 0.00 O ATOM 481 CB THR A 36 1.685 8.484 -8.586 1.00 0.00 C ATOM 482 OG1 THR A 36 1.404 7.841 -9.834 1.00 0.00 O ATOM 483 CG2 THR A 36 1.783 9.988 -8.796 1.00 0.00 C ATOM 0 H THR A 36 2.379 6.111 -7.141 1.00 0.00 H new ATOM 0 HA THR A 36 3.821 8.186 -8.644 1.00 0.00 H new ATOM 0 HB THR A 36 0.876 8.283 -7.884 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.550 7.365 -9.772 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.849 10.358 -9.220 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.966 10.478 -7.840 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.604 10.207 -9.479 1.00 0.00 H new ATOM 491 N CYS A 37 2.185 8.527 -5.780 1.00 0.00 N ATOM 492 CA CYS A 37 2.271 9.095 -4.440 1.00 0.00 C ATOM 493 C CYS A 37 2.492 8.000 -3.400 1.00 0.00 C ATOM 494 O CYS A 37 2.668 8.283 -2.214 1.00 0.00 O ATOM 495 CB CYS A 37 0.997 9.876 -4.112 1.00 0.00 C ATOM 496 SG CYS A 37 -0.443 8.825 -3.734 1.00 0.00 S ATOM 0 H CYS A 37 1.280 8.115 -6.006 1.00 0.00 H new ATOM 0 HA CYS A 37 3.122 9.775 -4.413 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.192 10.527 -3.260 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.751 10.521 -4.956 1.00 0.00 H new ATOM 501 N SER A 38 2.483 6.751 -3.852 1.00 0.00 N ATOM 502 CA SER A 38 2.679 5.613 -2.961 1.00 0.00 C ATOM 503 C SER A 38 1.559 5.533 -1.928 1.00 0.00 C ATOM 504 O SER A 38 1.810 5.498 -0.723 1.00 0.00 O ATOM 505 CB SER A 38 4.032 5.719 -2.255 1.00 0.00 C ATOM 506 OG SER A 38 4.256 4.602 -1.413 1.00 0.00 O ATOM 0 H SER A 38 2.342 6.501 -4.831 1.00 0.00 H new ATOM 0 HA SER A 38 2.661 4.704 -3.563 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.828 5.785 -2.996 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.068 6.635 -1.666 1.00 0.00 H new ATOM 0 HG SER A 38 3.577 4.584 -0.706 1.00 0.00 H new ATOM 512 N LYS A 39 0.320 5.505 -2.408 1.00 0.00 N ATOM 513 CA LYS A 39 -0.840 5.428 -1.529 1.00 0.00 C ATOM 514 C LYS A 39 -1.268 3.980 -1.319 1.00 0.00 C ATOM 515 O LYS A 39 -1.039 3.123 -2.173 1.00 0.00 O ATOM 516 CB LYS A 39 -2.002 6.235 -2.113 1.00 0.00 C ATOM 517 CG LYS A 39 -3.310 6.047 -1.364 1.00 0.00 C ATOM 518 CD LYS A 39 -4.278 7.186 -1.637 1.00 0.00 C ATOM 519 CE LYS A 39 -5.699 6.818 -1.236 1.00 0.00 C ATOM 520 NZ LYS A 39 -6.239 5.707 -2.067 1.00 0.00 N ATOM 0 H LYS A 39 0.094 5.535 -3.402 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.562 5.850 -0.563 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.738 7.293 -2.107 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.145 5.948 -3.155 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.766 5.102 -1.659 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.112 5.985 -0.294 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.962 8.073 -1.088 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.252 7.441 -2.696 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.716 6.527 -0.186 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.343 7.692 -1.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.276 5.685 -1.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.972 5.856 -3.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.847 4.803 -1.735 1.00 0.00 H new ATOM 534 N LYS A 40 -1.893 3.712 -0.177 1.00 0.00 N ATOM 535 CA LYS A 40 -2.357 2.367 0.145 1.00 0.00 C ATOM 536 C LYS A 40 -3.518 1.961 -0.757 1.00 0.00 C ATOM 537 O LYS A 40 -4.614 2.514 -0.661 1.00 0.00 O ATOM 538 CB LYS A 40 -2.786 2.291 1.612 1.00 0.00 C ATOM 539 CG LYS A 40 -1.622 2.172 2.581 1.00 0.00 C ATOM 540 CD LYS A 40 -0.938 0.819 2.467 1.00 0.00 C ATOM 541 CE LYS A 40 -0.064 0.534 3.678 1.00 0.00 C ATOM 542 NZ LYS A 40 -0.857 0.010 4.825 1.00 0.00 N ATOM 0 H LYS A 40 -2.090 4.409 0.541 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.531 1.675 -0.022 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.364 3.181 1.859 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.447 1.435 1.745 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.900 2.964 2.383 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.980 2.315 3.601 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.690 0.037 2.368 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.329 0.793 1.563 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.705 -0.189 3.408 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.449 1.448 3.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.212 -0.298 5.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.481 0.759 5.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.432 -0.797 4.510 1.00 0.00 H new ATOM 556 N LEU A 41 -3.271 0.992 -1.631 1.00 0.00 N ATOM 557 CA LEU A 41 -4.297 0.511 -2.550 1.00 0.00 C ATOM 558 C LEU A 41 -5.140 -0.581 -1.900 1.00 0.00 C ATOM 559 O LEU A 41 -6.243 -0.882 -2.357 1.00 0.00 O ATOM 560 CB LEU A 41 -3.653 -0.021 -3.831 1.00 0.00 C ATOM 561 CG LEU A 41 -2.753 0.957 -4.587 1.00 0.00 C ATOM 562 CD1 LEU A 41 -1.847 0.212 -5.554 1.00 0.00 C ATOM 563 CD2 LEU A 41 -3.591 1.991 -5.326 1.00 0.00 C ATOM 0 H LEU A 41 -2.369 0.524 -1.723 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.949 1.348 -2.799 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.065 -0.904 -3.579 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.446 -0.348 -4.504 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.126 1.477 -3.863 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.214 0.925 -6.083 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.221 -0.488 -5.000 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.455 -0.336 -6.274 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.934 2.679 -5.858 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.244 1.488 -6.039 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.196 2.548 -4.610 1.00 0.00 H new ATOM 575 N ALA A 42 -4.615 -1.170 -0.830 1.00 0.00 N ATOM 576 CA ALA A 42 -5.322 -2.225 -0.115 1.00 0.00 C ATOM 577 C ALA A 42 -6.727 -1.779 0.275 1.00 0.00 C ATOM 578 O ALA A 42 -6.903 -0.759 0.939 1.00 0.00 O ATOM 579 CB ALA A 42 -4.537 -2.642 1.121 1.00 0.00 C ATOM 0 H ALA A 42 -3.703 -0.934 -0.440 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.414 -3.083 -0.782 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.076 -3.431 1.646 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.556 -3.011 0.822 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -4.416 -1.784 1.782 1.00 0.00 H new ATOM 585 N GLY A 43 -7.725 -2.550 -0.145 1.00 0.00 N ATOM 586 CA GLY A 43 -9.103 -2.217 0.169 1.00 0.00 C ATOM 587 C GLY A 43 -9.433 -0.770 -0.139 1.00 0.00 C ATOM 588 O GLY A 43 -10.169 -0.123 0.607 1.00 0.00 O ATOM 0 H GLY A 43 -7.604 -3.399 -0.697 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.769 -2.867 -0.398 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.289 -2.412 1.225 1.00 0.00 H new ATOM 592 N GLN A 44 -8.888 -0.261 -1.239 1.00 0.00 N ATOM 593 CA GLN A 44 -9.128 1.120 -1.641 1.00 0.00 C ATOM 594 C GLN A 44 -9.547 1.195 -3.106 1.00 0.00 C ATOM 595 O GLN A 44 -9.600 0.179 -3.800 1.00 0.00 O ATOM 596 CB GLN A 44 -7.874 1.965 -1.414 1.00 0.00 C ATOM 597 CG GLN A 44 -7.617 2.291 0.049 1.00 0.00 C ATOM 598 CD GLN A 44 -8.653 3.235 0.627 1.00 0.00 C ATOM 599 OE1 GLN A 44 -9.841 2.916 0.676 1.00 0.00 O ATOM 600 NE2 GLN A 44 -8.207 4.405 1.068 1.00 0.00 N ATOM 0 H GLN A 44 -8.278 -0.784 -1.867 1.00 0.00 H new ATOM 0 HA GLN A 44 -9.939 1.514 -1.029 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -7.011 1.435 -1.817 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -7.966 2.895 -1.974 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.610 1.367 0.627 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.628 2.738 0.150 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -7.213 4.628 1.008 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -8.858 5.081 1.467 1.00 0.00 H new ATOM 609 N ARG A 45 -9.845 2.405 -3.570 1.00 0.00 N ATOM 610 CA ARG A 45 -10.262 2.612 -4.951 1.00 0.00 C ATOM 611 C ARG A 45 -9.063 2.938 -5.837 1.00 0.00 C ATOM 612 O ARG A 45 -8.401 3.959 -5.654 1.00 0.00 O ATOM 613 CB ARG A 45 -11.291 3.741 -5.033 1.00 0.00 C ATOM 614 CG ARG A 45 -12.718 3.283 -4.778 1.00 0.00 C ATOM 615 CD ARG A 45 -13.328 2.645 -6.016 1.00 0.00 C ATOM 616 NE ARG A 45 -14.786 2.726 -6.011 1.00 0.00 N ATOM 617 CZ ARG A 45 -15.465 3.790 -6.425 1.00 0.00 C ATOM 618 NH1 ARG A 45 -14.820 4.857 -6.876 1.00 0.00 N ATOM 619 NH2 ARG A 45 -16.791 3.787 -6.390 1.00 0.00 N ATOM 0 H ARG A 45 -9.805 3.256 -3.009 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.717 1.688 -5.309 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -11.031 4.512 -4.308 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -11.236 4.200 -6.020 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -12.730 2.568 -3.955 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -13.325 4.134 -4.470 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -12.940 3.139 -6.907 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -13.023 1.600 -6.073 1.00 0.00 H new ATOM 0 HE ARG A 45 -15.312 1.921 -5.671 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -13.800 4.862 -6.906 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -15.343 5.673 -7.193 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -17.290 2.967 -6.045 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -17.311 4.605 -6.708 1.00 0.00 H new ATOM 633 N PHE A 46 -8.788 2.062 -6.798 1.00 0.00 N ATOM 634 CA PHE A 46 -7.668 2.255 -7.712 1.00 0.00 C ATOM 635 C PHE A 46 -8.022 1.772 -9.115 1.00 0.00 C ATOM 636 O PHE A 46 -8.927 0.956 -9.295 1.00 0.00 O ATOM 637 CB PHE A 46 -6.432 1.513 -7.201 1.00 0.00 C ATOM 638 CG PHE A 46 -6.637 0.031 -7.062 1.00 0.00 C ATOM 639 CD1 PHE A 46 -7.240 -0.495 -5.931 1.00 0.00 C ATOM 640 CD2 PHE A 46 -6.226 -0.835 -8.062 1.00 0.00 C ATOM 641 CE1 PHE A 46 -7.431 -1.858 -5.800 1.00 0.00 C ATOM 642 CE2 PHE A 46 -6.414 -2.199 -7.937 1.00 0.00 C ATOM 643 CZ PHE A 46 -7.016 -2.711 -6.804 1.00 0.00 C ATOM 0 H PHE A 46 -9.326 1.211 -6.964 1.00 0.00 H new ATOM 0 HA PHE A 46 -7.449 3.322 -7.759 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.601 1.694 -7.883 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.145 1.924 -6.233 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -7.565 0.168 -5.142 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.753 -0.440 -8.949 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -7.904 -2.255 -4.914 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -6.090 -2.864 -8.724 1.00 0.00 H new ATOM 0 HZ PHE A 46 -7.162 -3.776 -6.703 1.00 0.00 H new ATOM 653 N THR A 47 -7.301 2.282 -10.110 1.00 0.00 N ATOM 654 CA THR A 47 -7.538 1.905 -11.497 1.00 0.00 C ATOM 655 C THR A 47 -6.324 1.199 -12.090 1.00 0.00 C ATOM 656 O THR A 47 -5.183 1.537 -11.777 1.00 0.00 O ATOM 657 CB THR A 47 -7.877 3.133 -12.363 1.00 0.00 C ATOM 658 OG1 THR A 47 -9.056 3.774 -11.863 1.00 0.00 O ATOM 659 CG2 THR A 47 -8.090 2.730 -13.814 1.00 0.00 C ATOM 0 H THR A 47 -6.548 2.958 -9.980 1.00 0.00 H new ATOM 0 HA THR A 47 -8.388 1.223 -11.498 1.00 0.00 H new ATOM 0 HB THR A 47 -7.038 3.827 -12.315 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.203 4.613 -12.348 1.00 0.00 H new ATOM 0 HG21 THR A 47 -8.328 3.614 -14.406 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.181 2.268 -14.201 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.913 2.019 -13.877 1.00 0.00 H new ATOM 667 N ALA A 48 -6.578 0.217 -12.949 1.00 0.00 N ATOM 668 CA ALA A 48 -5.505 -0.535 -13.589 1.00 0.00 C ATOM 669 C ALA A 48 -5.178 0.037 -14.964 1.00 0.00 C ATOM 670 O ALA A 48 -6.012 0.019 -15.869 1.00 0.00 O ATOM 671 CB ALA A 48 -5.886 -2.004 -13.703 1.00 0.00 C ATOM 0 H ALA A 48 -7.517 -0.076 -13.218 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.614 -0.449 -12.968 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -5.076 -2.554 -14.183 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.062 -2.412 -12.708 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.793 -2.099 -14.300 1.00 0.00 H new ATOM 677 N VAL A 49 -3.959 0.546 -15.113 1.00 0.00 N ATOM 678 CA VAL A 49 -3.521 1.123 -16.378 1.00 0.00 C ATOM 679 C VAL A 49 -2.441 0.266 -17.029 1.00 0.00 C ATOM 680 O VAL A 49 -1.472 -0.127 -16.380 1.00 0.00 O ATOM 681 CB VAL A 49 -2.980 2.552 -16.186 1.00 0.00 C ATOM 682 CG1 VAL A 49 -2.529 3.136 -17.516 1.00 0.00 C ATOM 683 CG2 VAL A 49 -4.033 3.437 -15.535 1.00 0.00 C ATOM 0 H VAL A 49 -3.257 0.570 -14.373 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.395 1.158 -17.029 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.115 2.508 -15.524 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.150 4.146 -17.360 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.740 2.513 -17.938 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.373 3.168 -18.205 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.634 4.443 -15.407 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -4.918 3.476 -16.170 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.302 3.027 -14.562 1.00 0.00 H new ATOM 693 N GLU A 50 -2.615 -0.020 -18.316 1.00 0.00 N ATOM 694 CA GLU A 50 -1.655 -0.831 -19.054 1.00 0.00 C ATOM 695 C GLU A 50 -0.228 -0.529 -18.605 1.00 0.00 C ATOM 696 O GLU A 50 0.644 -1.397 -18.646 1.00 0.00 O ATOM 697 CB GLU A 50 -1.791 -0.581 -20.558 1.00 0.00 C ATOM 698 CG GLU A 50 -1.434 0.836 -20.974 1.00 0.00 C ATOM 699 CD GLU A 50 -1.188 0.962 -22.465 1.00 0.00 C ATOM 700 OE1 GLU A 50 -0.513 0.077 -23.032 1.00 0.00 O ATOM 701 OE2 GLU A 50 -1.672 1.945 -23.065 1.00 0.00 O ATOM 0 H GLU A 50 -3.412 0.298 -18.868 1.00 0.00 H new ATOM 0 HA GLU A 50 -1.869 -1.879 -18.846 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -1.149 -1.281 -21.094 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.816 -0.792 -20.862 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.240 1.510 -20.684 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -0.543 1.155 -20.434 1.00 0.00 H new ATOM 708 N ASP A 51 0.002 0.708 -18.178 1.00 0.00 N ATOM 709 CA ASP A 51 1.322 1.126 -17.720 1.00 0.00 C ATOM 710 C ASP A 51 1.574 0.661 -16.289 1.00 0.00 C ATOM 711 O ASP A 51 2.371 -0.246 -16.054 1.00 0.00 O ATOM 712 CB ASP A 51 1.457 2.647 -17.806 1.00 0.00 C ATOM 713 CG ASP A 51 2.903 3.102 -17.789 1.00 0.00 C ATOM 714 OD1 ASP A 51 3.674 2.596 -16.948 1.00 0.00 O ATOM 715 OD2 ASP A 51 3.263 3.966 -18.616 1.00 0.00 O ATOM 0 H ASP A 51 -0.709 1.439 -18.140 1.00 0.00 H new ATOM 0 HA ASP A 51 2.067 0.665 -18.369 1.00 0.00 H new ATOM 0 HB2 ASP A 51 0.979 3.000 -18.720 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.926 3.104 -16.971 1.00 0.00 H new ATOM 720 N GLN A 52 0.889 1.288 -15.339 1.00 0.00 N ATOM 721 CA GLN A 52 1.040 0.939 -13.931 1.00 0.00 C ATOM 722 C GLN A 52 -0.263 1.163 -13.171 1.00 0.00 C ATOM 723 O GLN A 52 -1.278 1.540 -13.758 1.00 0.00 O ATOM 724 CB GLN A 52 2.162 1.763 -13.297 1.00 0.00 C ATOM 725 CG GLN A 52 3.512 1.573 -13.971 1.00 0.00 C ATOM 726 CD GLN A 52 4.228 0.323 -13.499 1.00 0.00 C ATOM 727 OE1 GLN A 52 3.999 -0.770 -14.016 1.00 0.00 O ATOM 728 NE2 GLN A 52 5.102 0.479 -12.512 1.00 0.00 N ATOM 0 H GLN A 52 0.224 2.040 -15.518 1.00 0.00 H new ATOM 0 HA GLN A 52 1.297 -0.119 -13.871 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.892 2.818 -13.334 1.00 0.00 H new ATOM 0 HB3 GLN A 52 2.249 1.493 -12.245 1.00 0.00 H new ATOM 0 HG2 GLN A 52 3.371 1.521 -15.051 1.00 0.00 H new ATOM 0 HG3 GLN A 52 4.138 2.443 -13.773 1.00 0.00 H new ATOM 0 HE21 GLN A 52 5.261 1.404 -12.113 1.00 0.00 H new ATOM 0 HE22 GLN A 52 5.615 -0.326 -12.153 1.00 0.00 H new ATOM 737 N TYR A 53 -0.228 0.929 -11.865 1.00 0.00 N ATOM 738 CA TYR A 53 -1.407 1.102 -11.025 1.00 0.00 C ATOM 739 C TYR A 53 -1.408 2.478 -10.364 1.00 0.00 C ATOM 740 O TYR A 53 -0.431 2.875 -9.729 1.00 0.00 O ATOM 741 CB TYR A 53 -1.462 0.011 -9.955 1.00 0.00 C ATOM 742 CG TYR A 53 -1.362 -1.391 -10.514 1.00 0.00 C ATOM 743 CD1 TYR A 53 -2.102 -1.770 -11.628 1.00 0.00 C ATOM 744 CD2 TYR A 53 -0.529 -2.336 -9.928 1.00 0.00 C ATOM 745 CE1 TYR A 53 -2.014 -3.049 -12.142 1.00 0.00 C ATOM 746 CE2 TYR A 53 -0.434 -3.617 -10.437 1.00 0.00 C ATOM 747 CZ TYR A 53 -1.178 -3.969 -11.543 1.00 0.00 C ATOM 748 OH TYR A 53 -1.087 -5.244 -12.051 1.00 0.00 O ATOM 0 H TYR A 53 0.605 0.619 -11.364 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.289 1.023 -11.661 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.650 0.169 -9.245 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.395 0.106 -9.399 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -2.757 -1.052 -12.100 1.00 0.00 H new ATOM 0 HD2 TYR A 53 0.054 -2.065 -9.060 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -2.596 -3.327 -13.008 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.220 -4.339 -9.971 1.00 0.00 H new ATOM 0 HH TYR A 53 -1.742 -5.821 -11.605 1.00 0.00 H new ATOM 758 N TYR A 54 -2.512 3.200 -10.519 1.00 0.00 N ATOM 759 CA TYR A 54 -2.642 4.532 -9.940 1.00 0.00 C ATOM 760 C TYR A 54 -3.853 4.608 -9.015 1.00 0.00 C ATOM 761 O TYR A 54 -4.970 4.269 -9.406 1.00 0.00 O ATOM 762 CB TYR A 54 -2.763 5.582 -11.046 1.00 0.00 C ATOM 763 CG TYR A 54 -1.550 5.657 -11.945 1.00 0.00 C ATOM 764 CD1 TYR A 54 -1.340 4.712 -12.941 1.00 0.00 C ATOM 765 CD2 TYR A 54 -0.613 6.673 -11.798 1.00 0.00 C ATOM 766 CE1 TYR A 54 -0.233 4.776 -13.765 1.00 0.00 C ATOM 767 CE2 TYR A 54 0.496 6.745 -12.618 1.00 0.00 C ATOM 768 CZ TYR A 54 0.682 5.795 -13.600 1.00 0.00 C ATOM 769 OH TYR A 54 1.787 5.863 -14.418 1.00 0.00 O ATOM 0 H TYR A 54 -3.330 2.885 -11.041 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.746 4.735 -9.353 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -3.641 5.359 -11.652 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -2.929 6.559 -10.592 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.055 3.913 -13.074 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -0.755 7.419 -11.030 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -0.085 4.032 -14.534 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.214 7.542 -12.491 1.00 0.00 H new ATOM 0 HH TYR A 54 2.330 6.640 -14.171 1.00 0.00 H new ATOM 779 N CYS A 55 -3.623 5.058 -7.786 1.00 0.00 N ATOM 780 CA CYS A 55 -4.693 5.180 -6.803 1.00 0.00 C ATOM 781 C CYS A 55 -5.722 6.215 -7.247 1.00 0.00 C ATOM 782 O CYS A 55 -5.439 7.068 -8.089 1.00 0.00 O ATOM 783 CB CYS A 55 -4.119 5.568 -5.439 1.00 0.00 C ATOM 784 SG CYS A 55 -3.614 7.314 -5.314 1.00 0.00 S ATOM 0 H CYS A 55 -2.705 5.344 -7.447 1.00 0.00 H new ATOM 0 HA CYS A 55 -5.188 4.213 -6.719 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -4.864 5.361 -4.671 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -3.257 4.936 -5.226 1.00 0.00 H new ATOM 789 N VAL A 56 -6.919 6.135 -6.674 1.00 0.00 N ATOM 790 CA VAL A 56 -7.991 7.064 -7.009 1.00 0.00 C ATOM 791 C VAL A 56 -7.487 8.503 -7.022 1.00 0.00 C ATOM 792 O VAL A 56 -7.740 9.252 -7.966 1.00 0.00 O ATOM 793 CB VAL A 56 -9.163 6.951 -6.015 1.00 0.00 C ATOM 794 CG1 VAL A 56 -8.673 7.150 -4.588 1.00 0.00 C ATOM 795 CG2 VAL A 56 -10.251 7.957 -6.358 1.00 0.00 C ATOM 0 H VAL A 56 -7.170 5.436 -5.975 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.342 6.796 -8.005 1.00 0.00 H new ATOM 0 HB VAL A 56 -9.588 5.950 -6.093 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -9.514 7.067 -3.900 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -7.931 6.388 -4.348 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -8.222 8.138 -4.493 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -11.071 7.863 -5.646 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -9.842 8.966 -6.309 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -10.621 7.764 -7.365 1.00 0.00 H new ATOM 805 N ASP A 57 -6.772 8.883 -5.969 1.00 0.00 N ATOM 806 CA ASP A 57 -6.230 10.232 -5.859 1.00 0.00 C ATOM 807 C ASP A 57 -5.489 10.625 -7.133 1.00 0.00 C ATOM 808 O ASP A 57 -5.954 11.470 -7.899 1.00 0.00 O ATOM 809 CB ASP A 57 -5.291 10.331 -4.657 1.00 0.00 C ATOM 810 CG ASP A 57 -5.256 11.726 -4.062 1.00 0.00 C ATOM 811 OD1 ASP A 57 -5.021 12.689 -4.822 1.00 0.00 O ATOM 812 OD2 ASP A 57 -5.464 11.853 -2.838 1.00 0.00 O ATOM 0 H ASP A 57 -6.554 8.276 -5.179 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.063 10.921 -5.717 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.608 9.621 -3.893 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.285 10.044 -4.961 1.00 0.00 H new ATOM 817 N CYS A 58 -4.334 10.008 -7.354 1.00 0.00 N ATOM 818 CA CYS A 58 -3.526 10.293 -8.534 1.00 0.00 C ATOM 819 C CYS A 58 -4.339 10.093 -9.810 1.00 0.00 C ATOM 820 O CYS A 58 -4.468 11.007 -10.626 1.00 0.00 O ATOM 821 CB CYS A 58 -2.288 9.396 -8.559 1.00 0.00 C ATOM 822 SG CYS A 58 -1.241 9.530 -7.074 1.00 0.00 S ATOM 0 H CYS A 58 -3.935 9.306 -6.730 1.00 0.00 H new ATOM 0 HA CYS A 58 -3.210 11.335 -8.485 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -2.606 8.360 -8.674 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.690 9.645 -9.436 1.00 0.00 H new ATOM 827 N TYR A 59 -4.885 8.894 -9.975 1.00 0.00 N ATOM 828 CA TYR A 59 -5.683 8.573 -11.153 1.00 0.00 C ATOM 829 C TYR A 59 -6.587 9.741 -11.533 1.00 0.00 C ATOM 830 O TYR A 59 -6.797 10.021 -12.713 1.00 0.00 O ATOM 831 CB TYR A 59 -6.526 7.322 -10.898 1.00 0.00 C ATOM 832 CG TYR A 59 -7.389 6.924 -12.073 1.00 0.00 C ATOM 833 CD1 TYR A 59 -6.909 6.063 -13.053 1.00 0.00 C ATOM 834 CD2 TYR A 59 -8.684 7.408 -12.206 1.00 0.00 C ATOM 835 CE1 TYR A 59 -7.693 5.697 -14.129 1.00 0.00 C ATOM 836 CE2 TYR A 59 -9.477 7.046 -13.278 1.00 0.00 C ATOM 837 CZ TYR A 59 -8.977 6.191 -14.237 1.00 0.00 C ATOM 838 OH TYR A 59 -9.762 5.829 -15.307 1.00 0.00 O ATOM 0 H TYR A 59 -4.790 8.128 -9.308 1.00 0.00 H new ATOM 0 HA TYR A 59 -5.001 8.381 -11.981 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -5.864 6.493 -10.647 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -7.164 7.494 -10.031 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -5.905 5.673 -12.971 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -9.078 8.080 -11.458 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -7.304 5.028 -14.882 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -10.483 7.431 -13.364 1.00 0.00 H new ATOM 0 HH TYR A 59 -10.638 6.263 -15.232 1.00 0.00 H new ATOM 848 N LYS A 60 -7.121 10.420 -10.523 1.00 0.00 N ATOM 849 CA LYS A 60 -8.002 11.560 -10.747 1.00 0.00 C ATOM 850 C LYS A 60 -7.236 12.726 -11.364 1.00 0.00 C ATOM 851 O LYS A 60 -7.760 13.445 -12.213 1.00 0.00 O ATOM 852 CB LYS A 60 -8.648 11.999 -9.431 1.00 0.00 C ATOM 853 CG LYS A 60 -9.536 13.223 -9.568 1.00 0.00 C ATOM 854 CD LYS A 60 -10.434 13.399 -8.355 1.00 0.00 C ATOM 855 CE LYS A 60 -11.750 12.655 -8.524 1.00 0.00 C ATOM 856 NZ LYS A 60 -12.360 12.303 -7.211 1.00 0.00 N ATOM 0 H LYS A 60 -6.959 10.200 -9.540 1.00 0.00 H new ATOM 0 HA LYS A 60 -8.783 11.253 -11.442 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -9.239 11.174 -9.033 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.864 12.209 -8.703 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -8.916 14.111 -9.695 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -10.148 13.131 -10.465 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -9.921 13.035 -7.465 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.632 14.459 -8.198 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.445 13.271 -9.094 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.582 11.746 -9.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.255 11.797 -7.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -11.707 11.694 -6.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -12.544 13.172 -6.670 1.00 0.00 H new ATOM 870 N ASN A 61 -5.992 12.907 -10.931 1.00 0.00 N ATOM 871 CA ASN A 61 -5.154 13.985 -11.442 1.00 0.00 C ATOM 872 C ASN A 61 -4.943 13.844 -12.946 1.00 0.00 C ATOM 873 O ASN A 61 -4.963 14.831 -13.682 1.00 0.00 O ATOM 874 CB ASN A 61 -3.803 13.993 -10.724 1.00 0.00 C ATOM 875 CG ASN A 61 -2.723 13.282 -11.517 1.00 0.00 C ATOM 876 OD1 ASN A 61 -2.450 13.631 -12.666 1.00 0.00 O ATOM 877 ND2 ASN A 61 -2.104 12.278 -10.906 1.00 0.00 N ATOM 0 H ASN A 61 -5.543 12.321 -10.228 1.00 0.00 H new ATOM 0 HA ASN A 61 -5.664 14.929 -11.252 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -3.497 15.023 -10.542 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -3.909 13.515 -9.750 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -1.370 11.762 -11.390 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -2.363 12.024 -9.953 1.00 0.00 H new ATOM 884 N PHE A 62 -4.741 12.611 -13.397 1.00 0.00 N ATOM 885 CA PHE A 62 -4.526 12.340 -14.813 1.00 0.00 C ATOM 886 C PHE A 62 -5.792 12.617 -15.619 1.00 0.00 C ATOM 887 O PHE A 62 -5.784 13.421 -16.551 1.00 0.00 O ATOM 888 CB PHE A 62 -4.087 10.888 -15.016 1.00 0.00 C ATOM 889 CG PHE A 62 -3.735 10.561 -16.439 1.00 0.00 C ATOM 890 CD1 PHE A 62 -2.488 10.884 -16.950 1.00 0.00 C ATOM 891 CD2 PHE A 62 -4.651 9.932 -17.266 1.00 0.00 C ATOM 892 CE1 PHE A 62 -2.161 10.584 -18.259 1.00 0.00 C ATOM 893 CE2 PHE A 62 -4.330 9.629 -18.576 1.00 0.00 C ATOM 894 CZ PHE A 62 -3.083 9.957 -19.073 1.00 0.00 C ATOM 0 H PHE A 62 -4.722 11.783 -12.802 1.00 0.00 H new ATOM 0 HA PHE A 62 -3.738 13.004 -15.168 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -3.224 10.686 -14.381 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -4.887 10.225 -14.687 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -1.763 11.376 -16.318 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -5.628 9.675 -16.883 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -1.185 10.840 -18.645 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -5.053 9.137 -19.210 1.00 0.00 H new ATOM 0 HZ PHE A 62 -2.830 9.723 -20.097 1.00 0.00 H new ATOM 904 N VAL A 63 -6.879 11.946 -15.252 1.00 0.00 N ATOM 905 CA VAL A 63 -8.153 12.119 -15.939 1.00 0.00 C ATOM 906 C VAL A 63 -8.591 13.580 -15.924 1.00 0.00 C ATOM 907 O VAL A 63 -9.132 14.086 -16.907 1.00 0.00 O ATOM 908 CB VAL A 63 -9.258 11.258 -15.299 1.00 0.00 C ATOM 909 CG1 VAL A 63 -9.357 11.538 -13.807 1.00 0.00 C ATOM 910 CG2 VAL A 63 -10.592 11.506 -15.986 1.00 0.00 C ATOM 0 H VAL A 63 -6.903 11.277 -14.482 1.00 0.00 H new ATOM 0 HA VAL A 63 -8.003 11.797 -16.969 1.00 0.00 H new ATOM 0 HB VAL A 63 -8.998 10.208 -15.431 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -10.143 10.920 -13.372 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -8.406 11.304 -13.329 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -9.593 12.590 -13.649 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -11.361 10.889 -15.521 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -10.862 12.558 -15.888 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -10.511 11.249 -17.042 1.00 0.00 H new ATOM 920 N SER A 64 -8.352 14.252 -14.803 1.00 0.00 N ATOM 921 CA SER A 64 -8.724 15.655 -14.659 1.00 0.00 C ATOM 922 C SER A 64 -8.445 16.426 -15.946 1.00 0.00 C ATOM 923 O SER A 64 -9.339 17.051 -16.514 1.00 0.00 O ATOM 924 CB SER A 64 -7.961 16.290 -13.495 1.00 0.00 C ATOM 925 OG SER A 64 -8.617 17.457 -13.031 1.00 0.00 O ATOM 0 H SER A 64 -7.903 13.848 -13.981 1.00 0.00 H new ATOM 0 HA SER A 64 -9.793 15.702 -14.452 1.00 0.00 H new ATOM 0 HB2 SER A 64 -7.871 15.572 -12.680 1.00 0.00 H new ATOM 0 HB3 SER A 64 -6.949 16.540 -13.813 1.00 0.00 H new ATOM 0 HG SER A 64 -8.110 17.843 -12.286 1.00 0.00 H new ATOM 931 N GLY A 65 -7.197 16.376 -16.400 1.00 0.00 N ATOM 932 CA GLY A 65 -6.821 17.074 -17.616 1.00 0.00 C ATOM 933 C GLY A 65 -5.795 16.309 -18.429 1.00 0.00 C ATOM 934 O GLY A 65 -4.587 16.464 -18.247 1.00 0.00 O ATOM 0 H GLY A 65 -6.439 15.865 -15.948 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -7.710 17.243 -18.224 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -6.419 18.054 -17.359 1.00 0.00 H new ATOM 938 N PRO A 66 -6.277 15.461 -19.350 1.00 0.00 N ATOM 939 CA PRO A 66 -5.409 14.652 -20.211 1.00 0.00 C ATOM 940 C PRO A 66 -4.662 15.497 -21.238 1.00 0.00 C ATOM 941 O PRO A 66 -3.936 14.969 -22.080 1.00 0.00 O ATOM 942 CB PRO A 66 -6.388 13.704 -20.909 1.00 0.00 C ATOM 943 CG PRO A 66 -7.691 14.426 -20.893 1.00 0.00 C ATOM 944 CD PRO A 66 -7.705 15.227 -19.621 1.00 0.00 C ATOM 0 HA PRO A 66 -4.631 14.142 -19.643 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -6.069 13.486 -21.928 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -6.457 12.751 -20.385 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -7.788 15.075 -21.764 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -8.526 13.726 -20.922 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -8.250 16.163 -19.742 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -8.184 14.682 -18.808 1.00 0.00 H new ATOM 952 N SER A 67 -4.844 16.811 -21.162 1.00 0.00 N ATOM 953 CA SER A 67 -4.189 17.729 -22.087 1.00 0.00 C ATOM 954 C SER A 67 -3.044 18.467 -21.400 1.00 0.00 C ATOM 955 O SER A 67 -2.849 19.664 -21.609 1.00 0.00 O ATOM 956 CB SER A 67 -5.200 18.735 -22.641 1.00 0.00 C ATOM 957 OG SER A 67 -5.869 18.213 -23.776 1.00 0.00 O ATOM 0 H SER A 67 -5.440 17.264 -20.469 1.00 0.00 H new ATOM 0 HA SER A 67 -3.779 17.145 -22.911 1.00 0.00 H new ATOM 0 HB2 SER A 67 -5.928 18.986 -21.870 1.00 0.00 H new ATOM 0 HB3 SER A 67 -4.688 19.659 -22.910 1.00 0.00 H new ATOM 0 HG SER A 67 -6.511 18.874 -24.110 1.00 0.00 H new ATOM 963 N SER A 68 -2.289 17.743 -20.580 1.00 0.00 N ATOM 964 CA SER A 68 -1.165 18.328 -19.860 1.00 0.00 C ATOM 965 C SER A 68 -0.104 18.838 -20.830 1.00 0.00 C ATOM 966 O SER A 68 0.612 18.055 -21.453 1.00 0.00 O ATOM 967 CB SER A 68 -0.550 17.299 -18.909 1.00 0.00 C ATOM 968 OG SER A 68 0.610 17.815 -18.280 1.00 0.00 O ATOM 0 H SER A 68 -2.436 16.750 -20.398 1.00 0.00 H new ATOM 0 HA SER A 68 -1.537 19.172 -19.280 1.00 0.00 H new ATOM 0 HB2 SER A 68 -1.282 17.015 -18.153 1.00 0.00 H new ATOM 0 HB3 SER A 68 -0.296 16.395 -19.462 1.00 0.00 H new ATOM 0 HG SER A 68 0.983 17.139 -17.676 1.00 0.00 H new ATOM 974 N GLY A 69 -0.009 20.159 -20.952 1.00 0.00 N ATOM 975 CA GLY A 69 0.967 20.753 -21.848 1.00 0.00 C ATOM 976 C GLY A 69 2.023 21.551 -21.108 1.00 0.00 C ATOM 977 O GLY A 69 2.091 21.463 -19.883 1.00 0.00 O ATOM 0 H GLY A 69 -0.590 20.828 -20.447 1.00 0.00 H new ATOM 0 HA2 GLY A 69 1.450 19.966 -22.427 1.00 0.00 H new ATOM 0 HA3 GLY A 69 0.456 21.403 -22.558 1.00 0.00 H new TER 981 GLY A 69 HETATM 982 ZN ZN A 201 7.584 -5.867 -0.601 1.00 0.00 ZN HETATM 983 ZN ZN A 401 -1.356 7.735 -5.607 1.00 0.00 ZN