USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 339 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 139 HIS :FLIP no HE2:sc= -2.05 F(o=-8.2!,f=-6.5) USER MOD Set 1.2: A 165 CYS SG : rot -2:sc= -3.55 USER MOD Set 1.3: A 168 CYS SG : rot 108:sc= -0.925 USER MOD Set 2.1: A 140 ASN : amide:sc= -4.95 X(o=-8.8,f=-9!) USER MOD Set 2.2: A 166 GLN : amide:sc= -1.36 X(o=-8.8,f=-8.4) USER MOD Set 2.3: A 167 THR OG1 : rot -69:sc= -2.48 USER MOD Set 3.1: A 152 CYS SG : rot -148:sc= -1.21 USER MOD Set 3.2: A 155 CYS SG : rot 143:sc= 0.0304 USER MOD Set 3.3: A 173 HIS : no HD1:sc= -3.93! K(o=-7.7!,f=-10) USER MOD Set 3.4: A 176 CYS SG : rot -155:sc= -2.56 USER MOD Single : A 144 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 145 THR OG1 : rot 180:sc= 0.00248 USER MOD Single : A 148 LYS NZ :NH3+ 158:sc= -0.0125 (180deg=-0.749) USER MOD Single : A 156 GLN : amide:sc= -0.348 X(o=-0.35,f=-0.31) USER MOD Single : A 157 LYS NZ :NH3+ -156:sc= -0.0419 (180deg=-0.387) USER MOD Single : A 161 ASN : amide:sc= -1.42 K(o=-1.4,f=-7.6!) USER MOD Single : A 170 TYR OH : rot -150:sc= 1.22 USER MOD Single : A 171 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 175 HIS : no HD1:sc= -0.163 X(o=-0.16,f=-0.00086) USER MOD Single : A 177 SER OG : rot 180:sc= -0.0196 USER MOD Single : A 178 THR OG1 : rot 180:sc= 0 USER MOD Single : A 179 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 50 N HIS A 139 -0.393 -8.482 1.423 1.00 0.00 N ATOM 51 CA HIS A 139 0.321 -9.172 0.307 1.00 0.00 C ATOM 52 C HIS A 139 1.787 -8.701 0.284 1.00 0.00 C ATOM 53 O HIS A 139 2.600 -9.213 1.033 1.00 0.00 O ATOM 54 CB HIS A 139 -0.374 -8.929 -1.063 1.00 0.00 C ATOM 55 CG HIS A 139 -1.318 -7.735 -1.049 1.00 0.00 C ATOM 56 ND1 HIS A 139 -2.336 -7.353 -0.199 1.00 0.00 N flip ATOM 57 CD2 HIS A 139 -1.295 -6.767 -2.068 1.00 0.00 C flip ATOM 58 CE1 HIS A 139 -2.921 -6.208 -0.663 1.00 0.00 C flip ATOM 59 NE2 HIS A 139 -2.272 -5.889 -1.783 1.00 0.00 N flip ATOM 0 HA HIS A 139 0.289 -10.248 0.480 1.00 0.00 H new ATOM 0 HB2 HIS A 139 0.387 -8.774 -1.828 1.00 0.00 H new ATOM 0 HB3 HIS A 139 -0.931 -9.822 -1.345 1.00 0.00 H new ATOM 0 HD1 HIS A 139 -2.611 -7.850 0.648 1.00 0.00 H new ATOM 0 HD2 HIS A 139 -0.624 -6.735 -2.914 1.00 0.00 H new ATOM 0 HE1 HIS A 139 -3.743 -5.671 -0.213 1.00 0.00 H new ATOM 67 N ASN A 140 2.144 -7.735 -0.536 1.00 0.00 N ATOM 68 CA ASN A 140 3.557 -7.257 -0.551 1.00 0.00 C ATOM 69 C ASN A 140 3.558 -5.759 -0.259 1.00 0.00 C ATOM 70 O ASN A 140 2.870 -5.001 -0.913 1.00 0.00 O ATOM 71 CB ASN A 140 4.182 -7.531 -1.927 1.00 0.00 C ATOM 72 CG ASN A 140 5.403 -8.443 -1.766 1.00 0.00 C ATOM 73 OD1 ASN A 140 6.490 -7.979 -1.485 1.00 0.00 O ATOM 74 ND2 ASN A 140 5.267 -9.729 -1.933 1.00 0.00 N ATOM 0 H ASN A 140 1.518 -7.264 -1.189 1.00 0.00 H new ATOM 0 HA ASN A 140 4.143 -7.781 0.204 1.00 0.00 H new ATOM 0 HB2 ASN A 140 3.449 -8.000 -2.583 1.00 0.00 H new ATOM 0 HB3 ASN A 140 4.476 -6.593 -2.397 1.00 0.00 H new ATOM 0 HD21 ASN A 140 6.073 -10.345 -1.828 1.00 0.00 H new ATOM 0 HD22 ASN A 140 4.354 -10.119 -2.169 1.00 0.00 H new ATOM 81 N PHE A 141 4.311 -5.329 0.725 1.00 0.00 N ATOM 82 CA PHE A 141 4.336 -3.875 1.061 1.00 0.00 C ATOM 83 C PHE A 141 5.642 -3.514 1.766 1.00 0.00 C ATOM 84 O PHE A 141 5.894 -3.925 2.883 1.00 0.00 O ATOM 85 CB PHE A 141 3.158 -3.542 1.979 1.00 0.00 C ATOM 86 CG PHE A 141 1.883 -3.595 1.181 1.00 0.00 C ATOM 87 CD1 PHE A 141 1.574 -2.565 0.284 1.00 0.00 C ATOM 88 CD2 PHE A 141 1.014 -4.684 1.322 1.00 0.00 C ATOM 89 CE1 PHE A 141 0.398 -2.623 -0.469 1.00 0.00 C ATOM 90 CE2 PHE A 141 -0.163 -4.741 0.569 1.00 0.00 C ATOM 91 CZ PHE A 141 -0.471 -3.711 -0.328 1.00 0.00 C ATOM 0 H PHE A 141 4.906 -5.920 1.306 1.00 0.00 H new ATOM 0 HA PHE A 141 4.260 -3.301 0.138 1.00 0.00 H new ATOM 0 HB2 PHE A 141 3.114 -4.250 2.806 1.00 0.00 H new ATOM 0 HB3 PHE A 141 3.289 -2.551 2.414 1.00 0.00 H new ATOM 0 HD1 PHE A 141 2.245 -1.726 0.174 1.00 0.00 H new ATOM 0 HD2 PHE A 141 1.253 -5.480 2.012 1.00 0.00 H new ATOM 0 HE1 PHE A 141 0.160 -1.828 -1.160 1.00 0.00 H new ATOM 0 HE2 PHE A 141 -0.835 -5.580 0.679 1.00 0.00 H new ATOM 0 HZ PHE A 141 -1.379 -3.756 -0.911 1.00 0.00 H new ATOM 101 N ALA A 142 6.457 -2.723 1.123 1.00 0.00 N ATOM 102 CA ALA A 142 7.741 -2.288 1.740 1.00 0.00 C ATOM 103 C ALA A 142 7.710 -0.768 1.861 1.00 0.00 C ATOM 104 O ALA A 142 7.462 -0.075 0.894 1.00 0.00 O ATOM 105 CB ALA A 142 8.913 -2.713 0.852 1.00 0.00 C ATOM 0 H ALA A 142 6.286 -2.356 0.187 1.00 0.00 H new ATOM 0 HA ALA A 142 7.866 -2.746 2.721 1.00 0.00 H new ATOM 0 HB1 ALA A 142 9.850 -2.392 1.308 1.00 0.00 H new ATOM 0 HB2 ALA A 142 8.914 -3.798 0.745 1.00 0.00 H new ATOM 0 HB3 ALA A 142 8.811 -2.252 -0.130 1.00 0.00 H new ATOM 111 N ARG A 143 7.933 -0.245 3.039 1.00 0.00 N ATOM 112 CA ARG A 143 7.892 1.235 3.221 1.00 0.00 C ATOM 113 C ARG A 143 9.079 1.884 2.507 1.00 0.00 C ATOM 114 O ARG A 143 10.129 2.083 3.088 1.00 0.00 O ATOM 115 CB ARG A 143 7.956 1.573 4.712 1.00 0.00 C ATOM 116 CG ARG A 143 7.175 2.862 4.982 1.00 0.00 C ATOM 117 CD ARG A 143 7.888 3.678 6.062 1.00 0.00 C ATOM 118 NE ARG A 143 7.635 3.063 7.397 1.00 0.00 N ATOM 119 CZ ARG A 143 8.638 2.740 8.165 1.00 0.00 C ATOM 120 NH1 ARG A 143 9.640 3.563 8.314 1.00 0.00 N ATOM 121 NH2 ARG A 143 8.641 1.592 8.786 1.00 0.00 N ATOM 0 H ARG A 143 8.142 -0.780 3.882 1.00 0.00 H new ATOM 0 HA ARG A 143 6.963 1.616 2.797 1.00 0.00 H new ATOM 0 HB2 ARG A 143 7.540 0.754 5.299 1.00 0.00 H new ATOM 0 HB3 ARG A 143 8.994 1.693 5.024 1.00 0.00 H new ATOM 0 HG2 ARG A 143 7.091 3.447 4.066 1.00 0.00 H new ATOM 0 HG3 ARG A 143 6.161 2.624 5.302 1.00 0.00 H new ATOM 0 HD2 ARG A 143 8.959 3.710 5.861 1.00 0.00 H new ATOM 0 HD3 ARG A 143 7.531 4.708 6.050 1.00 0.00 H new ATOM 0 HE ARG A 143 6.678 2.895 7.709 1.00 0.00 H new ATOM 0 HH11 ARG A 143 9.639 4.460 7.829 1.00 0.00 H new ATOM 0 HH12 ARG A 143 10.424 3.309 8.915 1.00 0.00 H new ATOM 0 HH21 ARG A 143 7.859 0.948 8.670 1.00 0.00 H new ATOM 0 HH22 ARG A 143 9.426 1.339 9.387 1.00 0.00 H new ATOM 135 N LYS A 144 8.917 2.218 1.254 1.00 0.00 N ATOM 136 CA LYS A 144 10.023 2.858 0.487 1.00 0.00 C ATOM 137 C LYS A 144 9.426 3.896 -0.462 1.00 0.00 C ATOM 138 O LYS A 144 8.234 3.903 -0.712 1.00 0.00 O ATOM 139 CB LYS A 144 10.781 1.796 -0.319 1.00 0.00 C ATOM 140 CG LYS A 144 9.786 0.833 -0.978 1.00 0.00 C ATOM 141 CD LYS A 144 10.495 0.022 -2.057 1.00 0.00 C ATOM 142 CE LYS A 144 11.542 -0.888 -1.410 1.00 0.00 C ATOM 143 NZ LYS A 144 12.456 -1.420 -2.460 1.00 0.00 N ATOM 0 H LYS A 144 8.057 2.073 0.725 1.00 0.00 H new ATOM 0 HA LYS A 144 10.718 3.340 1.175 1.00 0.00 H new ATOM 0 HB2 LYS A 144 11.396 2.275 -1.081 1.00 0.00 H new ATOM 0 HB3 LYS A 144 11.456 1.244 0.335 1.00 0.00 H new ATOM 0 HG2 LYS A 144 9.360 0.166 -0.229 1.00 0.00 H new ATOM 0 HG3 LYS A 144 8.958 1.392 -1.414 1.00 0.00 H new ATOM 0 HD2 LYS A 144 9.771 -0.576 -2.611 1.00 0.00 H new ATOM 0 HD3 LYS A 144 10.972 0.690 -2.774 1.00 0.00 H new ATOM 0 HE2 LYS A 144 12.111 -0.332 -0.665 1.00 0.00 H new ATOM 0 HE3 LYS A 144 11.052 -1.710 -0.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 144 13.167 -2.038 -2.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 144 11.907 -1.964 -3.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 144 12.933 -0.629 -2.938 1.00 0.00 H new ATOM 157 N THR A 145 10.238 4.777 -0.986 1.00 0.00 N ATOM 158 CA THR A 145 9.714 5.821 -1.913 1.00 0.00 C ATOM 159 C THR A 145 9.658 5.266 -3.336 1.00 0.00 C ATOM 160 O THR A 145 10.356 4.328 -3.675 1.00 0.00 O ATOM 161 CB THR A 145 10.632 7.045 -1.877 1.00 0.00 C ATOM 162 OG1 THR A 145 11.243 7.138 -0.598 1.00 0.00 O ATOM 163 CG2 THR A 145 9.810 8.307 -2.144 1.00 0.00 C ATOM 0 H THR A 145 11.242 4.818 -0.811 1.00 0.00 H new ATOM 0 HA THR A 145 8.711 6.110 -1.599 1.00 0.00 H new ATOM 0 HB THR A 145 11.402 6.946 -2.642 1.00 0.00 H new ATOM 0 HG1 THR A 145 11.833 7.920 -0.573 1.00 0.00 H new ATOM 0 HG21 THR A 145 10.463 9.179 -2.118 1.00 0.00 H new ATOM 0 HG22 THR A 145 9.340 8.234 -3.125 1.00 0.00 H new ATOM 0 HG23 THR A 145 9.040 8.408 -1.379 1.00 0.00 H new ATOM 171 N PHE A 146 8.830 5.841 -4.170 1.00 0.00 N ATOM 172 CA PHE A 146 8.716 5.358 -5.575 1.00 0.00 C ATOM 173 C PHE A 146 9.919 5.852 -6.381 1.00 0.00 C ATOM 174 O PHE A 146 10.836 6.442 -5.841 1.00 0.00 O ATOM 175 CB PHE A 146 7.425 5.898 -6.195 1.00 0.00 C ATOM 176 CG PHE A 146 6.242 5.149 -5.626 1.00 0.00 C ATOM 177 CD1 PHE A 146 5.887 5.313 -4.280 1.00 0.00 C ATOM 178 CD2 PHE A 146 5.500 4.287 -6.443 1.00 0.00 C ATOM 179 CE1 PHE A 146 4.794 4.619 -3.754 1.00 0.00 C ATOM 180 CE2 PHE A 146 4.404 3.593 -5.915 1.00 0.00 C ATOM 181 CZ PHE A 146 4.052 3.761 -4.570 1.00 0.00 C ATOM 0 H PHE A 146 8.226 6.628 -3.935 1.00 0.00 H new ATOM 0 HA PHE A 146 8.695 4.268 -5.587 1.00 0.00 H new ATOM 0 HB2 PHE A 146 7.328 6.964 -5.989 1.00 0.00 H new ATOM 0 HB3 PHE A 146 7.454 5.785 -7.279 1.00 0.00 H new ATOM 0 HD1 PHE A 146 6.459 5.977 -3.648 1.00 0.00 H new ATOM 0 HD2 PHE A 146 5.773 4.157 -7.480 1.00 0.00 H new ATOM 0 HE1 PHE A 146 4.523 4.746 -2.716 1.00 0.00 H new ATOM 0 HE2 PHE A 146 3.831 2.929 -6.545 1.00 0.00 H new ATOM 0 HZ PHE A 146 3.206 3.227 -4.163 1.00 0.00 H new ATOM 191 N LEU A 147 9.921 5.615 -7.669 1.00 0.00 N ATOM 192 CA LEU A 147 11.063 6.066 -8.517 1.00 0.00 C ATOM 193 C LEU A 147 10.756 7.451 -9.095 1.00 0.00 C ATOM 194 O LEU A 147 11.296 8.449 -8.657 1.00 0.00 O ATOM 195 CB LEU A 147 11.280 5.061 -9.660 1.00 0.00 C ATOM 196 CG LEU A 147 12.506 4.178 -9.376 1.00 0.00 C ATOM 197 CD1 LEU A 147 13.760 5.049 -9.260 1.00 0.00 C ATOM 198 CD2 LEU A 147 12.298 3.405 -8.069 1.00 0.00 C ATOM 0 H LEU A 147 9.178 5.127 -8.170 1.00 0.00 H new ATOM 0 HA LEU A 147 11.967 6.123 -7.911 1.00 0.00 H new ATOM 0 HB2 LEU A 147 10.394 4.437 -9.776 1.00 0.00 H new ATOM 0 HB3 LEU A 147 11.419 5.595 -10.600 1.00 0.00 H new ATOM 0 HG LEU A 147 12.632 3.473 -10.197 1.00 0.00 H new ATOM 0 HD11 LEU A 147 14.625 4.417 -9.059 1.00 0.00 H new ATOM 0 HD12 LEU A 147 13.915 5.590 -10.194 1.00 0.00 H new ATOM 0 HD13 LEU A 147 13.634 5.762 -8.445 1.00 0.00 H new ATOM 0 HD21 LEU A 147 13.170 2.781 -7.873 1.00 0.00 H new ATOM 0 HD22 LEU A 147 12.163 4.109 -7.248 1.00 0.00 H new ATOM 0 HD23 LEU A 147 11.413 2.775 -8.156 1.00 0.00 H new ATOM 210 N LYS A 148 9.893 7.514 -10.077 1.00 0.00 N ATOM 211 CA LYS A 148 9.546 8.829 -10.692 1.00 0.00 C ATOM 212 C LYS A 148 8.281 9.382 -10.037 1.00 0.00 C ATOM 213 O LYS A 148 8.304 10.415 -9.394 1.00 0.00 O ATOM 214 CB LYS A 148 9.310 8.643 -12.192 1.00 0.00 C ATOM 215 CG LYS A 148 10.648 8.384 -12.889 1.00 0.00 C ATOM 216 CD LYS A 148 10.543 8.774 -14.367 1.00 0.00 C ATOM 217 CE LYS A 148 10.252 7.529 -15.207 1.00 0.00 C ATOM 218 NZ LYS A 148 8.850 7.084 -14.968 1.00 0.00 N ATOM 0 H LYS A 148 9.413 6.709 -10.480 1.00 0.00 H new ATOM 0 HA LYS A 148 10.366 9.530 -10.539 1.00 0.00 H new ATOM 0 HB2 LYS A 148 8.630 7.808 -12.364 1.00 0.00 H new ATOM 0 HB3 LYS A 148 8.836 9.531 -12.610 1.00 0.00 H new ATOM 0 HG2 LYS A 148 11.438 8.959 -12.406 1.00 0.00 H new ATOM 0 HG3 LYS A 148 10.919 7.332 -12.799 1.00 0.00 H new ATOM 0 HD2 LYS A 148 9.751 9.511 -14.504 1.00 0.00 H new ATOM 0 HD3 LYS A 148 11.472 9.239 -14.698 1.00 0.00 H new ATOM 0 HE2 LYS A 148 10.400 7.748 -16.264 1.00 0.00 H new ATOM 0 HE3 LYS A 148 10.947 6.731 -14.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 148 8.528 6.505 -15.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 148 8.809 6.520 -14.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 148 8.233 7.916 -14.872 1.00 0.00 H new ATOM 232 N LEU A 149 7.179 8.699 -10.198 1.00 0.00 N ATOM 233 CA LEU A 149 5.902 9.173 -9.588 1.00 0.00 C ATOM 234 C LEU A 149 4.863 8.050 -9.630 1.00 0.00 C ATOM 235 O LEU A 149 4.884 7.205 -10.505 1.00 0.00 O ATOM 236 CB LEU A 149 5.379 10.382 -10.367 1.00 0.00 C ATOM 237 CG LEU A 149 4.265 11.063 -9.569 1.00 0.00 C ATOM 238 CD1 LEU A 149 4.875 11.879 -8.427 1.00 0.00 C ATOM 239 CD2 LEU A 149 3.473 11.994 -10.489 1.00 0.00 C ATOM 0 H LEU A 149 7.108 7.830 -10.728 1.00 0.00 H new ATOM 0 HA LEU A 149 6.083 9.459 -8.552 1.00 0.00 H new ATOM 0 HB2 LEU A 149 6.190 11.086 -10.553 1.00 0.00 H new ATOM 0 HB3 LEU A 149 5.002 10.066 -11.340 1.00 0.00 H new ATOM 0 HG LEU A 149 3.601 10.303 -9.158 1.00 0.00 H new ATOM 0 HD11 LEU A 149 4.080 12.363 -7.860 1.00 0.00 H new ATOM 0 HD12 LEU A 149 5.439 11.218 -7.769 1.00 0.00 H new ATOM 0 HD13 LEU A 149 5.541 12.638 -8.837 1.00 0.00 H new ATOM 0 HD21 LEU A 149 2.680 12.479 -9.920 1.00 0.00 H new ATOM 0 HD22 LEU A 149 4.139 12.752 -10.901 1.00 0.00 H new ATOM 0 HD23 LEU A 149 3.035 11.415 -11.302 1.00 0.00 H new ATOM 251 N ALA A 150 3.957 8.037 -8.686 1.00 0.00 N ATOM 252 CA ALA A 150 2.909 6.976 -8.653 1.00 0.00 C ATOM 253 C ALA A 150 1.555 7.624 -8.331 1.00 0.00 C ATOM 254 O ALA A 150 1.404 8.826 -8.446 1.00 0.00 O ATOM 255 CB ALA A 150 3.282 5.946 -7.581 1.00 0.00 C ATOM 0 H ALA A 150 3.899 8.721 -7.932 1.00 0.00 H new ATOM 0 HA ALA A 150 2.839 6.474 -9.618 1.00 0.00 H new ATOM 0 HB1 ALA A 150 2.523 5.165 -7.547 1.00 0.00 H new ATOM 0 HB2 ALA A 150 4.248 5.503 -7.823 1.00 0.00 H new ATOM 0 HB3 ALA A 150 3.341 6.437 -6.610 1.00 0.00 H new ATOM 261 N PHE A 151 0.565 6.848 -7.948 1.00 0.00 N ATOM 262 CA PHE A 151 -0.773 7.440 -7.635 1.00 0.00 C ATOM 263 C PHE A 151 -1.577 6.482 -6.739 1.00 0.00 C ATOM 264 O PHE A 151 -1.694 5.312 -7.032 1.00 0.00 O ATOM 265 CB PHE A 151 -1.526 7.674 -8.950 1.00 0.00 C ATOM 266 CG PHE A 151 -1.861 9.138 -9.122 1.00 0.00 C ATOM 267 CD1 PHE A 151 -3.046 9.651 -8.583 1.00 0.00 C ATOM 268 CD2 PHE A 151 -0.991 9.978 -9.828 1.00 0.00 C ATOM 269 CE1 PHE A 151 -3.361 11.005 -8.748 1.00 0.00 C ATOM 270 CE2 PHE A 151 -1.306 11.333 -9.992 1.00 0.00 C ATOM 271 CZ PHE A 151 -2.491 11.847 -9.452 1.00 0.00 C ATOM 0 H PHE A 151 0.628 5.836 -7.840 1.00 0.00 H new ATOM 0 HA PHE A 151 -0.643 8.384 -7.107 1.00 0.00 H new ATOM 0 HB2 PHE A 151 -0.918 7.334 -9.788 1.00 0.00 H new ATOM 0 HB3 PHE A 151 -2.442 7.083 -8.960 1.00 0.00 H new ATOM 0 HD1 PHE A 151 -3.717 9.003 -8.040 1.00 0.00 H new ATOM 0 HD2 PHE A 151 -0.078 9.581 -10.246 1.00 0.00 H new ATOM 0 HE1 PHE A 151 -4.276 11.401 -8.332 1.00 0.00 H new ATOM 0 HE2 PHE A 151 -0.635 11.981 -10.535 1.00 0.00 H new ATOM 0 HZ PHE A 151 -2.734 12.892 -9.578 1.00 0.00 H new ATOM 281 N CYS A 152 -2.120 6.972 -5.646 1.00 0.00 N ATOM 282 CA CYS A 152 -2.905 6.082 -4.721 1.00 0.00 C ATOM 283 C CYS A 152 -4.330 5.820 -5.227 1.00 0.00 C ATOM 284 O CYS A 152 -5.193 6.678 -5.167 1.00 0.00 O ATOM 285 CB CYS A 152 -3.012 6.741 -3.359 1.00 0.00 C ATOM 286 SG CYS A 152 -3.626 5.518 -2.177 1.00 0.00 S ATOM 0 H CYS A 152 -2.055 7.947 -5.354 1.00 0.00 H new ATOM 0 HA CYS A 152 -2.374 5.131 -4.669 1.00 0.00 H new ATOM 0 HB2 CYS A 152 -2.039 7.118 -3.043 1.00 0.00 H new ATOM 0 HB3 CYS A 152 -3.686 7.596 -3.404 1.00 0.00 H new ATOM 0 HG CYS A 152 -4.346 6.112 -1.272 1.00 0.00 H new ATOM 291 N ASP A 153 -4.585 4.617 -5.668 1.00 0.00 N ATOM 292 CA ASP A 153 -5.950 4.246 -6.147 1.00 0.00 C ATOM 293 C ASP A 153 -6.970 4.270 -4.981 1.00 0.00 C ATOM 294 O ASP A 153 -8.164 4.195 -5.198 1.00 0.00 O ATOM 295 CB ASP A 153 -5.886 2.832 -6.746 1.00 0.00 C ATOM 296 CG ASP A 153 -5.447 1.827 -5.675 1.00 0.00 C ATOM 297 OD1 ASP A 153 -4.260 1.752 -5.409 1.00 0.00 O ATOM 298 OD2 ASP A 153 -6.310 1.148 -5.142 1.00 0.00 O ATOM 0 H ASP A 153 -3.897 3.866 -5.718 1.00 0.00 H new ATOM 0 HA ASP A 153 -6.276 4.966 -6.897 1.00 0.00 H new ATOM 0 HB2 ASP A 153 -6.862 2.551 -7.141 1.00 0.00 H new ATOM 0 HB3 ASP A 153 -5.187 2.814 -7.582 1.00 0.00 H new ATOM 303 N ILE A 154 -6.508 4.357 -3.754 1.00 0.00 N ATOM 304 CA ILE A 154 -7.441 4.365 -2.579 1.00 0.00 C ATOM 305 C ILE A 154 -7.835 5.791 -2.218 1.00 0.00 C ATOM 306 O ILE A 154 -8.895 6.022 -1.664 1.00 0.00 O ATOM 307 CB ILE A 154 -6.714 3.763 -1.356 1.00 0.00 C ATOM 308 CG1 ILE A 154 -6.396 2.273 -1.641 1.00 0.00 C ATOM 309 CG2 ILE A 154 -7.556 3.957 -0.060 1.00 0.00 C ATOM 310 CD1 ILE A 154 -7.543 1.357 -1.191 1.00 0.00 C ATOM 0 H ILE A 154 -5.519 4.423 -3.515 1.00 0.00 H new ATOM 0 HA ILE A 154 -8.328 3.789 -2.840 1.00 0.00 H new ATOM 0 HB ILE A 154 -5.772 4.285 -1.188 1.00 0.00 H new ATOM 0 HG12 ILE A 154 -6.216 2.136 -2.707 1.00 0.00 H new ATOM 0 HG13 ILE A 154 -5.479 1.990 -1.124 1.00 0.00 H new ATOM 0 HG21 ILE A 154 -7.024 3.525 0.788 1.00 0.00 H new ATOM 0 HG22 ILE A 154 -7.715 5.021 0.115 1.00 0.00 H new ATOM 0 HG23 ILE A 154 -8.520 3.461 -0.174 1.00 0.00 H new ATOM 0 HD11 ILE A 154 -7.286 0.320 -1.406 1.00 0.00 H new ATOM 0 HD12 ILE A 154 -7.705 1.476 -0.120 1.00 0.00 H new ATOM 0 HD13 ILE A 154 -8.454 1.624 -1.727 1.00 0.00 H new ATOM 322 N CYS A 155 -6.960 6.728 -2.436 1.00 0.00 N ATOM 323 CA CYS A 155 -7.256 8.110 -2.002 1.00 0.00 C ATOM 324 C CYS A 155 -7.751 8.987 -3.153 1.00 0.00 C ATOM 325 O CYS A 155 -8.941 9.120 -3.340 1.00 0.00 O ATOM 326 CB CYS A 155 -5.996 8.655 -1.362 1.00 0.00 C ATOM 327 SG CYS A 155 -5.667 7.693 0.149 1.00 0.00 S ATOM 0 H CYS A 155 -6.058 6.595 -2.894 1.00 0.00 H new ATOM 0 HA CYS A 155 -8.074 8.112 -1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 155 -5.155 8.579 -2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 155 -6.117 9.711 -1.122 1.00 0.00 H new ATOM 0 HG CYS A 155 -4.386 7.519 0.282 1.00 0.00 H new ATOM 332 N GLN A 156 -6.869 9.583 -3.918 1.00 0.00 N ATOM 333 CA GLN A 156 -7.317 10.464 -5.058 1.00 0.00 C ATOM 334 C GLN A 156 -6.139 11.231 -5.685 1.00 0.00 C ATOM 335 O GLN A 156 -6.273 11.768 -6.770 1.00 0.00 O ATOM 336 CB GLN A 156 -8.360 11.494 -4.574 1.00 0.00 C ATOM 337 CG GLN A 156 -9.770 11.057 -4.995 1.00 0.00 C ATOM 338 CD GLN A 156 -10.754 11.320 -3.853 1.00 0.00 C ATOM 339 OE1 GLN A 156 -11.546 10.466 -3.507 1.00 0.00 O ATOM 340 NE2 GLN A 156 -10.738 12.477 -3.248 1.00 0.00 N ATOM 0 H GLN A 156 -5.858 9.502 -3.808 1.00 0.00 H new ATOM 0 HA GLN A 156 -7.755 9.805 -5.808 1.00 0.00 H new ATOM 0 HB2 GLN A 156 -8.310 11.591 -3.490 1.00 0.00 H new ATOM 0 HB3 GLN A 156 -8.135 12.475 -4.993 1.00 0.00 H new ATOM 0 HG2 GLN A 156 -10.079 11.602 -5.887 1.00 0.00 H new ATOM 0 HG3 GLN A 156 -9.771 9.998 -5.252 1.00 0.00 H new ATOM 0 HE21 GLN A 156 -10.074 13.195 -3.538 1.00 0.00 H new ATOM 0 HE22 GLN A 156 -11.390 12.663 -2.486 1.00 0.00 H new ATOM 349 N LYS A 157 -5.005 11.313 -5.028 1.00 0.00 N ATOM 350 CA LYS A 157 -3.867 12.072 -5.616 1.00 0.00 C ATOM 351 C LYS A 157 -2.681 11.139 -5.835 1.00 0.00 C ATOM 352 O LYS A 157 -2.775 9.946 -5.651 1.00 0.00 O ATOM 353 CB LYS A 157 -3.458 13.197 -4.663 1.00 0.00 C ATOM 354 CG LYS A 157 -4.607 14.199 -4.532 1.00 0.00 C ATOM 355 CD LYS A 157 -4.512 14.913 -3.183 1.00 0.00 C ATOM 356 CE LYS A 157 -5.331 16.204 -3.228 1.00 0.00 C ATOM 357 NZ LYS A 157 -4.626 17.210 -4.073 1.00 0.00 N ATOM 0 H LYS A 157 -4.824 10.889 -4.118 1.00 0.00 H new ATOM 0 HA LYS A 157 -4.174 12.495 -6.573 1.00 0.00 H new ATOM 0 HB2 LYS A 157 -3.207 12.786 -3.685 1.00 0.00 H new ATOM 0 HB3 LYS A 157 -2.565 13.698 -5.037 1.00 0.00 H new ATOM 0 HG2 LYS A 157 -4.564 14.925 -5.343 1.00 0.00 H new ATOM 0 HG3 LYS A 157 -5.564 13.684 -4.616 1.00 0.00 H new ATOM 0 HD2 LYS A 157 -4.881 14.263 -2.389 1.00 0.00 H new ATOM 0 HD3 LYS A 157 -3.471 15.139 -2.952 1.00 0.00 H new ATOM 0 HE2 LYS A 157 -6.323 16.004 -3.633 1.00 0.00 H new ATOM 0 HE3 LYS A 157 -5.471 16.594 -2.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 157 -4.926 18.167 -3.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 157 -3.599 17.117 -3.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 157 -4.861 17.049 -5.073 1.00 0.00 H new ATOM 371 N PHE A 158 -1.575 11.686 -6.250 1.00 0.00 N ATOM 372 CA PHE A 158 -0.355 10.872 -6.524 1.00 0.00 C ATOM 373 C PHE A 158 -0.005 9.956 -5.332 1.00 0.00 C ATOM 374 O PHE A 158 -0.670 9.938 -4.316 1.00 0.00 O ATOM 375 CB PHE A 158 0.806 11.846 -6.759 1.00 0.00 C ATOM 376 CG PHE A 158 1.042 12.624 -5.485 1.00 0.00 C ATOM 377 CD1 PHE A 158 1.901 12.104 -4.513 1.00 0.00 C ATOM 378 CD2 PHE A 158 0.368 13.823 -5.257 1.00 0.00 C ATOM 379 CE1 PHE A 158 2.095 12.787 -3.315 1.00 0.00 C ATOM 380 CE2 PHE A 158 0.555 14.508 -4.055 1.00 0.00 C ATOM 381 CZ PHE A 158 1.420 13.992 -3.081 1.00 0.00 C ATOM 0 H PHE A 158 -1.461 12.686 -6.415 1.00 0.00 H new ATOM 0 HA PHE A 158 -0.535 10.237 -7.392 1.00 0.00 H new ATOM 0 HB2 PHE A 158 1.706 11.301 -7.043 1.00 0.00 H new ATOM 0 HB3 PHE A 158 0.572 12.524 -7.580 1.00 0.00 H new ATOM 0 HD1 PHE A 158 2.415 11.171 -4.691 1.00 0.00 H new ATOM 0 HD2 PHE A 158 -0.297 14.221 -6.009 1.00 0.00 H new ATOM 0 HE1 PHE A 158 2.765 12.388 -2.567 1.00 0.00 H new ATOM 0 HE2 PHE A 158 0.033 15.436 -3.876 1.00 0.00 H new ATOM 0 HZ PHE A 158 1.566 14.522 -2.152 1.00 0.00 H new ATOM 391 N LEU A 159 1.074 9.235 -5.466 1.00 0.00 N ATOM 392 CA LEU A 159 1.556 8.342 -4.370 1.00 0.00 C ATOM 393 C LEU A 159 2.951 8.819 -3.947 1.00 0.00 C ATOM 394 O LEU A 159 3.806 9.058 -4.779 1.00 0.00 O ATOM 395 CB LEU A 159 1.682 6.904 -4.892 1.00 0.00 C ATOM 396 CG LEU A 159 1.538 5.875 -3.754 1.00 0.00 C ATOM 397 CD1 LEU A 159 2.495 6.177 -2.602 1.00 0.00 C ATOM 398 CD2 LEU A 159 0.106 5.889 -3.233 1.00 0.00 C ATOM 0 H LEU A 159 1.654 9.226 -6.305 1.00 0.00 H new ATOM 0 HA LEU A 159 0.856 8.371 -3.535 1.00 0.00 H new ATOM 0 HB2 LEU A 159 0.918 6.722 -5.647 1.00 0.00 H new ATOM 0 HB3 LEU A 159 2.649 6.776 -5.379 1.00 0.00 H new ATOM 0 HG LEU A 159 1.785 4.892 -4.156 1.00 0.00 H new ATOM 0 HD11 LEU A 159 2.366 5.432 -1.817 1.00 0.00 H new ATOM 0 HD12 LEU A 159 3.522 6.148 -2.965 1.00 0.00 H new ATOM 0 HD13 LEU A 159 2.280 7.167 -2.201 1.00 0.00 H new ATOM 0 HD21 LEU A 159 0.005 5.161 -2.428 1.00 0.00 H new ATOM 0 HD22 LEU A 159 -0.134 6.883 -2.856 1.00 0.00 H new ATOM 0 HD23 LEU A 159 -0.578 5.633 -4.042 1.00 0.00 H new ATOM 410 N LEU A 160 3.188 8.951 -2.669 1.00 0.00 N ATOM 411 CA LEU A 160 4.527 9.406 -2.190 1.00 0.00 C ATOM 412 C LEU A 160 5.133 8.305 -1.317 1.00 0.00 C ATOM 413 O LEU A 160 4.593 7.222 -1.221 1.00 0.00 O ATOM 414 CB LEU A 160 4.392 10.699 -1.365 1.00 0.00 C ATOM 415 CG LEU A 160 3.062 10.738 -0.601 1.00 0.00 C ATOM 416 CD1 LEU A 160 3.031 9.606 0.428 1.00 0.00 C ATOM 417 CD2 LEU A 160 2.928 12.082 0.119 1.00 0.00 C ATOM 0 H LEU A 160 2.508 8.762 -1.932 1.00 0.00 H new ATOM 0 HA LEU A 160 5.169 9.607 -3.047 1.00 0.00 H new ATOM 0 HB2 LEU A 160 5.221 10.771 -0.660 1.00 0.00 H new ATOM 0 HB3 LEU A 160 4.459 11.563 -2.026 1.00 0.00 H new ATOM 0 HG LEU A 160 2.237 10.615 -1.302 1.00 0.00 H new ATOM 0 HD11 LEU A 160 2.086 9.634 0.971 1.00 0.00 H new ATOM 0 HD12 LEU A 160 3.129 8.648 -0.082 1.00 0.00 H new ATOM 0 HD13 LEU A 160 3.856 9.729 1.129 1.00 0.00 H new ATOM 0 HD21 LEU A 160 1.983 12.111 0.662 1.00 0.00 H new ATOM 0 HD22 LEU A 160 3.754 12.203 0.820 1.00 0.00 H new ATOM 0 HD23 LEU A 160 2.951 12.890 -0.612 1.00 0.00 H new ATOM 429 N ASN A 161 6.256 8.561 -0.684 1.00 0.00 N ATOM 430 CA ASN A 161 6.902 7.515 0.177 1.00 0.00 C ATOM 431 C ASN A 161 5.874 6.919 1.151 1.00 0.00 C ATOM 432 O ASN A 161 5.548 7.509 2.165 1.00 0.00 O ATOM 433 CB ASN A 161 8.061 8.139 0.964 1.00 0.00 C ATOM 434 CG ASN A 161 7.553 9.318 1.800 1.00 0.00 C ATOM 435 OD1 ASN A 161 6.719 10.083 1.356 1.00 0.00 O ATOM 436 ND2 ASN A 161 8.024 9.498 3.003 1.00 0.00 N ATOM 0 H ASN A 161 6.754 9.450 -0.727 1.00 0.00 H new ATOM 0 HA ASN A 161 7.285 6.718 -0.461 1.00 0.00 H new ATOM 0 HB2 ASN A 161 8.514 7.391 1.614 1.00 0.00 H new ATOM 0 HB3 ASN A 161 8.837 8.477 0.277 1.00 0.00 H new ATOM 0 HD21 ASN A 161 7.692 10.279 3.569 1.00 0.00 H new ATOM 0 HD22 ASN A 161 8.724 8.858 3.378 1.00 0.00 H new ATOM 443 N GLY A 162 5.348 5.759 0.834 1.00 0.00 N ATOM 444 CA GLY A 162 4.328 5.134 1.727 1.00 0.00 C ATOM 445 C GLY A 162 4.484 3.612 1.728 1.00 0.00 C ATOM 446 O GLY A 162 5.339 3.070 2.400 1.00 0.00 O ATOM 0 H GLY A 162 5.582 5.222 -0.001 1.00 0.00 H new ATOM 0 HA2 GLY A 162 4.438 5.518 2.741 1.00 0.00 H new ATOM 0 HA3 GLY A 162 3.327 5.403 1.391 1.00 0.00 H new ATOM 450 N PHE A 163 3.649 2.920 0.991 1.00 0.00 N ATOM 451 CA PHE A 163 3.731 1.429 0.959 1.00 0.00 C ATOM 452 C PHE A 163 3.214 0.907 -0.391 1.00 0.00 C ATOM 453 O PHE A 163 2.032 0.977 -0.672 1.00 0.00 O ATOM 454 CB PHE A 163 2.846 0.855 2.071 1.00 0.00 C ATOM 455 CG PHE A 163 3.654 0.647 3.328 1.00 0.00 C ATOM 456 CD1 PHE A 163 4.657 -0.330 3.367 1.00 0.00 C ATOM 457 CD2 PHE A 163 3.390 1.423 4.463 1.00 0.00 C ATOM 458 CE1 PHE A 163 5.394 -0.529 4.540 1.00 0.00 C ATOM 459 CE2 PHE A 163 4.127 1.225 5.635 1.00 0.00 C ATOM 460 CZ PHE A 163 5.129 0.248 5.674 1.00 0.00 C ATOM 0 H PHE A 163 2.915 3.325 0.411 1.00 0.00 H new ATOM 0 HA PHE A 163 4.768 1.125 1.100 1.00 0.00 H new ATOM 0 HB2 PHE A 163 2.017 1.533 2.272 1.00 0.00 H new ATOM 0 HB3 PHE A 163 2.413 -0.092 1.748 1.00 0.00 H new ATOM 0 HD1 PHE A 163 4.862 -0.929 2.492 1.00 0.00 H new ATOM 0 HD2 PHE A 163 2.616 2.176 4.433 1.00 0.00 H new ATOM 0 HE1 PHE A 163 6.167 -1.282 4.570 1.00 0.00 H new ATOM 0 HE2 PHE A 163 3.923 1.825 6.509 1.00 0.00 H new ATOM 0 HZ PHE A 163 5.698 0.094 6.579 1.00 0.00 H new ATOM 470 N ARG A 164 4.079 0.375 -1.218 1.00 0.00 N ATOM 471 CA ARG A 164 3.627 -0.165 -2.542 1.00 0.00 C ATOM 472 C ARG A 164 3.935 -1.658 -2.619 1.00 0.00 C ATOM 473 O ARG A 164 4.778 -2.164 -1.902 1.00 0.00 O ATOM 474 CB ARG A 164 4.352 0.527 -3.717 1.00 0.00 C ATOM 475 CG ARG A 164 5.724 1.070 -3.291 1.00 0.00 C ATOM 476 CD ARG A 164 6.639 1.182 -4.513 1.00 0.00 C ATOM 477 NE ARG A 164 8.002 0.700 -4.154 1.00 0.00 N ATOM 478 CZ ARG A 164 8.897 0.515 -5.086 1.00 0.00 C ATOM 479 NH1 ARG A 164 9.130 1.452 -5.962 1.00 0.00 N ATOM 480 NH2 ARG A 164 9.559 -0.610 -5.140 1.00 0.00 N ATOM 0 H ARG A 164 5.079 0.290 -1.036 1.00 0.00 H new ATOM 0 HA ARG A 164 2.556 0.022 -2.621 1.00 0.00 H new ATOM 0 HB2 ARG A 164 4.478 -0.181 -4.536 1.00 0.00 H new ATOM 0 HB3 ARG A 164 3.737 1.344 -4.094 1.00 0.00 H new ATOM 0 HG2 ARG A 164 5.609 2.047 -2.821 1.00 0.00 H new ATOM 0 HG3 ARG A 164 6.172 0.410 -2.549 1.00 0.00 H new ATOM 0 HD2 ARG A 164 6.238 0.592 -5.337 1.00 0.00 H new ATOM 0 HD3 ARG A 164 6.685 2.216 -4.854 1.00 0.00 H new ATOM 0 HE ARG A 164 8.236 0.514 -3.179 1.00 0.00 H new ATOM 0 HH11 ARG A 164 8.613 2.330 -5.919 1.00 0.00 H new ATOM 0 HH12 ARG A 164 9.829 1.307 -6.690 1.00 0.00 H new ATOM 0 HH21 ARG A 164 9.376 -1.343 -4.454 1.00 0.00 H new ATOM 0 HH22 ARG A 164 10.259 -0.756 -5.868 1.00 0.00 H new ATOM 494 N CYS A 165 3.277 -2.359 -3.510 1.00 0.00 N ATOM 495 CA CYS A 165 3.549 -3.809 -3.664 1.00 0.00 C ATOM 496 C CYS A 165 4.703 -3.979 -4.632 1.00 0.00 C ATOM 497 O CYS A 165 4.691 -3.425 -5.719 1.00 0.00 O ATOM 498 CB CYS A 165 2.325 -4.526 -4.218 1.00 0.00 C ATOM 499 SG CYS A 165 0.947 -4.367 -3.069 1.00 0.00 S ATOM 0 H CYS A 165 2.564 -1.983 -4.135 1.00 0.00 H new ATOM 0 HA CYS A 165 3.793 -4.236 -2.691 1.00 0.00 H new ATOM 0 HB2 CYS A 165 2.053 -4.104 -5.186 1.00 0.00 H new ATOM 0 HB3 CYS A 165 2.553 -5.579 -4.382 1.00 0.00 H new ATOM 0 HG CYS A 165 1.333 -3.708 -2.017 1.00 0.00 H new ATOM 504 N GLN A 166 5.696 -4.733 -4.235 1.00 0.00 N ATOM 505 CA GLN A 166 6.883 -4.950 -5.108 1.00 0.00 C ATOM 506 C GLN A 166 6.668 -6.158 -6.033 1.00 0.00 C ATOM 507 O GLN A 166 7.434 -6.383 -6.951 1.00 0.00 O ATOM 508 CB GLN A 166 8.114 -5.185 -4.221 1.00 0.00 C ATOM 509 CG GLN A 166 7.949 -6.472 -3.401 1.00 0.00 C ATOM 510 CD GLN A 166 8.628 -6.305 -2.042 1.00 0.00 C ATOM 511 OE1 GLN A 166 9.715 -6.806 -1.828 1.00 0.00 O ATOM 512 NE2 GLN A 166 8.032 -5.618 -1.106 1.00 0.00 N ATOM 0 H GLN A 166 5.733 -5.211 -3.335 1.00 0.00 H new ATOM 0 HA GLN A 166 7.033 -4.069 -5.732 1.00 0.00 H new ATOM 0 HB2 GLN A 166 9.008 -5.254 -4.841 1.00 0.00 H new ATOM 0 HB3 GLN A 166 8.255 -4.336 -3.552 1.00 0.00 H new ATOM 0 HG2 GLN A 166 6.891 -6.695 -3.265 1.00 0.00 H new ATOM 0 HG3 GLN A 166 8.386 -7.315 -3.936 1.00 0.00 H new ATOM 0 HE21 GLN A 166 7.120 -5.197 -1.284 1.00 0.00 H new ATOM 0 HE22 GLN A 166 8.478 -5.502 -0.196 1.00 0.00 H new ATOM 521 N THR A 167 5.636 -6.934 -5.802 1.00 0.00 N ATOM 522 CA THR A 167 5.380 -8.121 -6.667 1.00 0.00 C ATOM 523 C THR A 167 4.068 -7.908 -7.416 1.00 0.00 C ATOM 524 O THR A 167 3.929 -8.300 -8.561 1.00 0.00 O ATOM 525 CB THR A 167 5.283 -9.391 -5.808 1.00 0.00 C ATOM 526 OG1 THR A 167 5.287 -9.047 -4.429 1.00 0.00 O ATOM 527 CG2 THR A 167 6.467 -10.315 -6.106 1.00 0.00 C ATOM 0 H THR A 167 4.961 -6.793 -5.050 1.00 0.00 H new ATOM 0 HA THR A 167 6.200 -8.240 -7.375 1.00 0.00 H new ATOM 0 HB THR A 167 4.353 -9.907 -6.048 1.00 0.00 H new ATOM 0 HG1 THR A 167 6.171 -8.705 -4.180 1.00 0.00 H new ATOM 0 HG21 THR A 167 6.391 -11.213 -5.493 1.00 0.00 H new ATOM 0 HG22 THR A 167 6.455 -10.593 -7.160 1.00 0.00 H new ATOM 0 HG23 THR A 167 7.399 -9.798 -5.877 1.00 0.00 H new ATOM 535 N CYS A 168 3.118 -7.260 -6.794 1.00 0.00 N ATOM 536 CA CYS A 168 1.826 -6.988 -7.491 1.00 0.00 C ATOM 537 C CYS A 168 1.914 -5.604 -8.150 1.00 0.00 C ATOM 538 O CYS A 168 1.171 -5.308 -9.068 1.00 0.00 O ATOM 539 CB CYS A 168 0.589 -7.024 -6.552 1.00 0.00 C ATOM 540 SG CYS A 168 0.950 -7.639 -4.876 1.00 0.00 S ATOM 0 H CYS A 168 3.180 -6.909 -5.838 1.00 0.00 H new ATOM 0 HA CYS A 168 1.682 -7.782 -8.224 1.00 0.00 H new ATOM 0 HB2 CYS A 168 0.173 -6.019 -6.478 1.00 0.00 H new ATOM 0 HB3 CYS A 168 -0.178 -7.654 -7.002 1.00 0.00 H new ATOM 0 HG CYS A 168 0.917 -6.649 -4.034 1.00 0.00 H new ATOM 545 N GLY A 169 2.802 -4.749 -7.683 1.00 0.00 N ATOM 546 CA GLY A 169 2.907 -3.389 -8.283 1.00 0.00 C ATOM 547 C GLY A 169 1.692 -2.594 -7.834 1.00 0.00 C ATOM 548 O GLY A 169 0.773 -2.361 -8.597 1.00 0.00 O ATOM 0 H GLY A 169 3.450 -4.939 -6.919 1.00 0.00 H new ATOM 0 HA2 GLY A 169 3.826 -2.898 -7.962 1.00 0.00 H new ATOM 0 HA3 GLY A 169 2.943 -3.452 -9.371 1.00 0.00 H new ATOM 552 N TYR A 170 1.674 -2.194 -6.590 1.00 0.00 N ATOM 553 CA TYR A 170 0.499 -1.428 -6.076 1.00 0.00 C ATOM 554 C TYR A 170 0.974 -0.171 -5.357 1.00 0.00 C ATOM 555 O TYR A 170 2.158 0.099 -5.289 1.00 0.00 O ATOM 556 CB TYR A 170 -0.308 -2.304 -5.112 1.00 0.00 C ATOM 557 CG TYR A 170 -1.784 -2.047 -5.308 1.00 0.00 C ATOM 558 CD1 TYR A 170 -2.387 -2.347 -6.536 1.00 0.00 C ATOM 559 CD2 TYR A 170 -2.548 -1.511 -4.265 1.00 0.00 C ATOM 560 CE1 TYR A 170 -3.754 -2.108 -6.719 1.00 0.00 C ATOM 561 CE2 TYR A 170 -3.914 -1.272 -4.448 1.00 0.00 C ATOM 562 CZ TYR A 170 -4.518 -1.572 -5.677 1.00 0.00 C ATOM 563 OH TYR A 170 -5.866 -1.338 -5.858 1.00 0.00 O ATOM 0 H TYR A 170 2.416 -2.363 -5.911 1.00 0.00 H new ATOM 0 HA TYR A 170 -0.135 -1.140 -6.915 1.00 0.00 H new ATOM 0 HB2 TYR A 170 -0.085 -3.356 -5.288 1.00 0.00 H new ATOM 0 HB3 TYR A 170 -0.024 -2.086 -4.082 1.00 0.00 H new ATOM 0 HD1 TYR A 170 -1.798 -2.762 -7.341 1.00 0.00 H new ATOM 0 HD2 TYR A 170 -2.082 -1.282 -3.318 1.00 0.00 H new ATOM 0 HE1 TYR A 170 -4.220 -2.338 -7.666 1.00 0.00 H new ATOM 0 HE2 TYR A 170 -4.503 -0.857 -3.643 1.00 0.00 H new ATOM 0 HH TYR A 170 -6.144 -0.581 -5.302 1.00 0.00 H new ATOM 573 N LYS A 171 0.057 0.610 -4.841 1.00 0.00 N ATOM 574 CA LYS A 171 0.454 1.879 -4.154 1.00 0.00 C ATOM 575 C LYS A 171 -0.612 2.272 -3.126 1.00 0.00 C ATOM 576 O LYS A 171 -1.787 2.308 -3.438 1.00 0.00 O ATOM 577 CB LYS A 171 0.604 3.025 -5.188 1.00 0.00 C ATOM 578 CG LYS A 171 -0.107 2.704 -6.519 1.00 0.00 C ATOM 579 CD LYS A 171 -1.625 2.679 -6.308 1.00 0.00 C ATOM 580 CE LYS A 171 -2.329 2.734 -7.666 1.00 0.00 C ATOM 581 NZ LYS A 171 -2.659 1.349 -8.110 1.00 0.00 N ATOM 0 H LYS A 171 -0.946 0.425 -4.865 1.00 0.00 H new ATOM 0 HA LYS A 171 1.408 1.716 -3.652 1.00 0.00 H new ATOM 0 HB2 LYS A 171 0.193 3.945 -4.771 1.00 0.00 H new ATOM 0 HB3 LYS A 171 1.662 3.205 -5.377 1.00 0.00 H new ATOM 0 HG2 LYS A 171 0.152 3.451 -7.269 1.00 0.00 H new ATOM 0 HG3 LYS A 171 0.232 1.740 -6.899 1.00 0.00 H new ATOM 0 HD2 LYS A 171 -1.914 1.774 -5.773 1.00 0.00 H new ATOM 0 HD3 LYS A 171 -1.932 3.525 -5.693 1.00 0.00 H new ATOM 0 HE2 LYS A 171 -3.238 3.330 -7.593 1.00 0.00 H new ATOM 0 HE3 LYS A 171 -1.687 3.220 -8.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 171 -3.137 1.385 -9.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 171 -1.784 0.794 -8.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 171 -3.286 0.901 -7.412 1.00 0.00 H new ATOM 595 N PHE A 172 -0.216 2.586 -1.904 1.00 0.00 N ATOM 596 CA PHE A 172 -1.235 2.992 -0.886 1.00 0.00 C ATOM 597 C PHE A 172 -0.559 3.532 0.409 1.00 0.00 C ATOM 598 O PHE A 172 0.300 2.900 0.994 1.00 0.00 O ATOM 599 CB PHE A 172 -2.222 1.792 -0.666 1.00 0.00 C ATOM 600 CG PHE A 172 -1.942 0.914 0.554 1.00 0.00 C ATOM 601 CD1 PHE A 172 -1.910 1.451 1.840 1.00 0.00 C ATOM 602 CD2 PHE A 172 -1.778 -0.465 0.387 1.00 0.00 C ATOM 603 CE1 PHE A 172 -1.698 0.637 2.948 1.00 0.00 C ATOM 604 CE2 PHE A 172 -1.576 -1.285 1.504 1.00 0.00 C ATOM 605 CZ PHE A 172 -1.530 -0.734 2.782 1.00 0.00 C ATOM 0 H PHE A 172 0.751 2.577 -1.579 1.00 0.00 H new ATOM 0 HA PHE A 172 -1.829 3.834 -1.242 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -3.233 2.189 -0.579 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -2.202 1.162 -1.555 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -2.052 2.513 1.978 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -1.807 -0.897 -0.602 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -1.664 1.069 3.937 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -1.455 -2.350 1.374 1.00 0.00 H new ATOM 0 HZ PHE A 172 -1.365 -1.368 3.640 1.00 0.00 H new ATOM 615 N HIS A 173 -0.962 4.720 0.839 1.00 0.00 N ATOM 616 CA HIS A 173 -0.394 5.387 2.083 1.00 0.00 C ATOM 617 C HIS A 173 -1.010 4.781 3.390 1.00 0.00 C ATOM 618 O HIS A 173 -1.302 3.612 3.457 1.00 0.00 O ATOM 619 CB HIS A 173 -0.711 6.905 2.076 1.00 0.00 C ATOM 620 CG HIS A 173 -1.013 7.450 0.739 1.00 0.00 C ATOM 621 ND1 HIS A 173 -2.318 7.479 0.217 1.00 0.00 N ATOM 622 CD2 HIS A 173 -0.224 8.117 -0.121 1.00 0.00 C ATOM 623 CE1 HIS A 173 -2.225 8.192 -0.914 1.00 0.00 C ATOM 624 NE2 HIS A 173 -0.971 8.591 -1.158 1.00 0.00 N ATOM 0 H HIS A 173 -1.680 5.271 0.368 1.00 0.00 H new ATOM 0 HA HIS A 173 0.683 5.217 2.070 1.00 0.00 H new ATOM 0 HB2 HIS A 173 -1.561 7.091 2.733 1.00 0.00 H new ATOM 0 HB3 HIS A 173 0.139 7.445 2.493 1.00 0.00 H new ATOM 0 HD2 HIS A 173 0.841 8.256 -0.007 1.00 0.00 H new ATOM 0 HE1 HIS A 173 -3.065 8.418 -1.554 1.00 0.00 H new ATOM 0 HE2 HIS A 173 -0.642 9.137 -1.955 1.00 0.00 H new ATOM 632 N GLU A 174 -1.207 5.579 4.441 1.00 0.00 N ATOM 633 CA GLU A 174 -1.808 5.054 5.707 1.00 0.00 C ATOM 634 C GLU A 174 -3.349 5.105 5.611 1.00 0.00 C ATOM 635 O GLU A 174 -4.043 4.420 6.338 1.00 0.00 O ATOM 636 CB GLU A 174 -1.338 5.912 6.886 1.00 0.00 C ATOM 637 CG GLU A 174 -1.038 5.017 8.095 1.00 0.00 C ATOM 638 CD GLU A 174 -2.222 5.045 9.065 1.00 0.00 C ATOM 639 OE1 GLU A 174 -3.276 4.557 8.697 1.00 0.00 O ATOM 640 OE2 GLU A 174 -2.049 5.552 10.162 1.00 0.00 O ATOM 0 H GLU A 174 -0.971 6.571 4.461 1.00 0.00 H new ATOM 0 HA GLU A 174 -1.492 4.022 5.858 1.00 0.00 H new ATOM 0 HB2 GLU A 174 -0.446 6.472 6.607 1.00 0.00 H new ATOM 0 HB3 GLU A 174 -2.105 6.642 7.144 1.00 0.00 H new ATOM 0 HG2 GLU A 174 -0.850 3.995 7.765 1.00 0.00 H new ATOM 0 HG3 GLU A 174 -0.135 5.361 8.599 1.00 0.00 H new ATOM 647 N HIS A 175 -3.887 5.884 4.692 1.00 0.00 N ATOM 648 CA HIS A 175 -5.380 5.953 4.513 1.00 0.00 C ATOM 649 C HIS A 175 -5.904 4.646 3.926 1.00 0.00 C ATOM 650 O HIS A 175 -7.095 4.455 3.771 1.00 0.00 O ATOM 651 CB HIS A 175 -5.701 7.021 3.471 1.00 0.00 C ATOM 652 CG HIS A 175 -5.514 8.392 4.062 1.00 0.00 C ATOM 653 ND1 HIS A 175 -6.339 9.474 3.717 1.00 0.00 N ATOM 654 CD2 HIS A 175 -4.608 8.881 4.967 1.00 0.00 C ATOM 655 CE1 HIS A 175 -5.895 10.535 4.416 1.00 0.00 C ATOM 656 NE2 HIS A 175 -4.846 10.214 5.185 1.00 0.00 N ATOM 0 H HIS A 175 -3.353 6.477 4.056 1.00 0.00 H new ATOM 0 HA HIS A 175 -5.829 6.161 5.484 1.00 0.00 H new ATOM 0 HB2 HIS A 175 -5.053 6.899 2.603 1.00 0.00 H new ATOM 0 HB3 HIS A 175 -6.727 6.903 3.122 1.00 0.00 H new ATOM 0 HD2 HIS A 175 -3.825 8.304 5.437 1.00 0.00 H new ATOM 0 HE1 HIS A 175 -6.330 11.522 4.364 1.00 0.00 H new ATOM 0 HE2 HIS A 175 -4.329 10.835 5.807 1.00 0.00 H new ATOM 664 N CYS A 176 -5.018 3.790 3.526 1.00 0.00 N ATOM 665 CA CYS A 176 -5.406 2.538 2.863 1.00 0.00 C ATOM 666 C CYS A 176 -4.820 1.380 3.664 1.00 0.00 C ATOM 667 O CYS A 176 -3.797 1.524 4.289 1.00 0.00 O ATOM 668 CB CYS A 176 -4.872 2.571 1.396 1.00 0.00 C ATOM 669 SG CYS A 176 -3.876 4.100 1.042 1.00 0.00 S ATOM 0 H CYS A 176 -4.012 3.915 3.637 1.00 0.00 H new ATOM 0 HA CYS A 176 -6.488 2.413 2.822 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -4.257 1.689 1.216 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -5.713 2.520 0.704 1.00 0.00 H new ATOM 0 HG CYS A 176 -3.911 4.355 -0.232 1.00 0.00 H new ATOM 674 N SER A 177 -5.491 0.248 3.686 1.00 0.00 N ATOM 675 CA SER A 177 -5.008 -0.943 4.472 1.00 0.00 C ATOM 676 C SER A 177 -6.175 -1.925 4.644 1.00 0.00 C ATOM 677 O SER A 177 -6.279 -2.909 3.936 1.00 0.00 O ATOM 678 CB SER A 177 -4.494 -0.527 5.866 1.00 0.00 C ATOM 679 OG SER A 177 -4.435 -1.668 6.714 1.00 0.00 O ATOM 0 H SER A 177 -6.366 0.095 3.185 1.00 0.00 H new ATOM 0 HA SER A 177 -4.185 -1.406 3.928 1.00 0.00 H new ATOM 0 HB2 SER A 177 -3.506 -0.074 5.780 1.00 0.00 H new ATOM 0 HB3 SER A 177 -5.153 0.226 6.298 1.00 0.00 H new ATOM 0 HG SER A 177 -4.107 -1.402 7.598 1.00 0.00 H new ATOM 685 N THR A 178 -7.056 -1.659 5.581 1.00 0.00 N ATOM 686 CA THR A 178 -8.220 -2.564 5.805 1.00 0.00 C ATOM 687 C THR A 178 -9.222 -2.384 4.666 1.00 0.00 C ATOM 688 O THR A 178 -9.927 -3.304 4.297 1.00 0.00 O ATOM 689 CB THR A 178 -8.891 -2.213 7.136 1.00 0.00 C ATOM 690 OG1 THR A 178 -9.373 -0.877 7.084 1.00 0.00 O ATOM 691 CG2 THR A 178 -7.877 -2.348 8.273 1.00 0.00 C ATOM 0 H THR A 178 -7.015 -0.850 6.200 1.00 0.00 H new ATOM 0 HA THR A 178 -7.880 -3.599 5.834 1.00 0.00 H new ATOM 0 HB THR A 178 -9.724 -2.893 7.313 1.00 0.00 H new ATOM 0 HG1 THR A 178 -9.804 -0.651 7.935 1.00 0.00 H new ATOM 0 HG21 THR A 178 -8.356 -2.098 9.220 1.00 0.00 H new ATOM 0 HG22 THR A 178 -7.509 -3.373 8.312 1.00 0.00 H new ATOM 0 HG23 THR A 178 -7.042 -1.669 8.098 1.00 0.00 H new ATOM 699 N LYS A 179 -9.286 -1.203 4.105 1.00 0.00 N ATOM 700 CA LYS A 179 -10.237 -0.950 2.983 1.00 0.00 C ATOM 701 C LYS A 179 -9.926 -1.890 1.812 1.00 0.00 C ATOM 702 O LYS A 179 -10.772 -2.142 0.980 1.00 0.00 O ATOM 703 CB LYS A 179 -10.111 0.510 2.527 1.00 0.00 C ATOM 704 CG LYS A 179 -11.273 1.341 3.097 1.00 0.00 C ATOM 705 CD LYS A 179 -10.725 2.552 3.858 1.00 0.00 C ATOM 706 CE LYS A 179 -11.889 3.364 4.431 1.00 0.00 C ATOM 707 NZ LYS A 179 -11.483 3.964 5.732 1.00 0.00 N ATOM 0 H LYS A 179 -8.718 -0.401 4.378 1.00 0.00 H new ATOM 0 HA LYS A 179 -11.255 -1.136 3.324 1.00 0.00 H new ATOM 0 HB2 LYS A 179 -9.159 0.923 2.861 1.00 0.00 H new ATOM 0 HB3 LYS A 179 -10.116 0.561 1.438 1.00 0.00 H new ATOM 0 HG2 LYS A 179 -11.925 1.673 2.289 1.00 0.00 H new ATOM 0 HG3 LYS A 179 -11.879 0.726 3.763 1.00 0.00 H new ATOM 0 HD2 LYS A 179 -10.067 2.222 4.662 1.00 0.00 H new ATOM 0 HD3 LYS A 179 -10.127 3.174 3.192 1.00 0.00 H new ATOM 0 HE2 LYS A 179 -12.179 4.148 3.731 1.00 0.00 H new ATOM 0 HE3 LYS A 179 -12.760 2.723 4.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 179 -12.274 4.516 6.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 179 -11.227 3.208 6.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 179 -10.664 4.588 5.586 1.00 0.00 H new ATOM 721 N VAL A 180 -8.720 -2.427 1.749 1.00 0.00 N ATOM 722 CA VAL A 180 -8.344 -3.368 0.635 1.00 0.00 C ATOM 723 C VAL A 180 -9.432 -4.470 0.511 1.00 0.00 C ATOM 724 O VAL A 180 -9.493 -5.346 1.350 1.00 0.00 O ATOM 725 CB VAL A 180 -6.984 -4.014 0.963 1.00 0.00 C ATOM 726 CG1 VAL A 180 -6.574 -4.971 -0.159 1.00 0.00 C ATOM 727 CG2 VAL A 180 -5.907 -2.927 1.104 1.00 0.00 C ATOM 0 H VAL A 180 -7.978 -2.251 2.426 1.00 0.00 H new ATOM 0 HA VAL A 180 -8.271 -2.824 -0.307 1.00 0.00 H new ATOM 0 HB VAL A 180 -7.078 -4.564 1.899 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -5.612 -5.423 0.082 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -7.326 -5.753 -0.263 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -6.492 -4.420 -1.096 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -4.949 -3.392 1.336 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -5.825 -2.373 0.169 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -6.183 -2.244 1.907 1.00 0.00 H new