USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 159 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 24 THR OG1 : rot -176:sc= 0.911 USER MOD Set 1.2: A 27 GLN : amide:sc= -0.346 K(o=0.57,f=-4.3!) USER MOD Set 2.1: A 15 CYS SG : rot -146:sc= -1.58 USER MOD Set 2.2: A 18 CYS SG : rot 180:sc= 0.161 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.51 K(o=-2.9,f=-1.3) USER MOD Single : A 11 LYS NZ :NH3+ 179:sc= -0.254 (180deg=-0.258) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -2.387 -10.291 -2.472 1.00 0.00 N ATOM 100 CA LYS A 11 -3.357 -9.206 -2.401 1.00 0.00 C ATOM 101 C LYS A 11 -3.712 -8.701 -3.796 1.00 0.00 C ATOM 102 O LYS A 11 -2.984 -8.917 -4.764 1.00 0.00 O ATOM 103 CB LYS A 11 -2.805 -8.055 -1.556 1.00 0.00 C ATOM 104 CG LYS A 11 -3.144 -8.168 -0.080 1.00 0.00 C ATOM 105 CD LYS A 11 -2.131 -7.434 0.783 1.00 0.00 C ATOM 106 CE LYS A 11 -2.489 -7.520 2.259 1.00 0.00 C ATOM 107 NZ LYS A 11 -1.494 -6.815 3.113 1.00 0.00 N ATOM 0 HA LYS A 11 -4.262 -9.592 -1.932 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.722 -8.019 -1.670 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.197 -7.113 -1.939 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.139 -7.759 0.098 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.175 -9.219 0.208 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.140 -7.858 0.623 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.083 -6.388 0.480 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.476 -7.087 2.419 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.548 -8.567 2.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.783 -6.882 4.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.559 -7.255 2.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.444 -5.814 2.834 1.00 0.00 H new ATOM 121 N PRO A 12 -4.857 -8.010 -3.903 1.00 0.00 N ATOM 122 CA PRO A 12 -5.333 -7.459 -5.175 1.00 0.00 C ATOM 123 C PRO A 12 -4.473 -6.297 -5.661 1.00 0.00 C ATOM 124 O PRO A 12 -4.562 -5.888 -6.818 1.00 0.00 O ATOM 125 CB PRO A 12 -6.748 -6.975 -4.845 1.00 0.00 C ATOM 126 CG PRO A 12 -6.725 -6.708 -3.379 1.00 0.00 C ATOM 127 CD PRO A 12 -5.775 -7.715 -2.790 1.00 0.00 C ATOM 0 HA PRO A 12 -5.296 -8.196 -5.977 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.000 -6.076 -5.407 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.493 -7.729 -5.098 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.393 -5.691 -3.173 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.721 -6.812 -2.948 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.244 -7.311 -1.928 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.297 -8.610 -2.452 1.00 0.00 H new ATOM 135 N PHE A 13 -3.641 -5.770 -4.769 1.00 0.00 N ATOM 136 CA PHE A 13 -2.765 -4.654 -5.108 1.00 0.00 C ATOM 137 C PHE A 13 -1.572 -4.592 -4.158 1.00 0.00 C ATOM 138 O PHE A 13 -1.722 -4.300 -2.972 1.00 0.00 O ATOM 139 CB PHE A 13 -3.540 -3.336 -5.058 1.00 0.00 C ATOM 140 CG PHE A 13 -4.654 -3.257 -6.062 1.00 0.00 C ATOM 141 CD1 PHE A 13 -5.881 -3.845 -5.803 1.00 0.00 C ATOM 142 CD2 PHE A 13 -4.474 -2.594 -7.265 1.00 0.00 C ATOM 143 CE1 PHE A 13 -6.907 -3.775 -6.726 1.00 0.00 C ATOM 144 CE2 PHE A 13 -5.497 -2.520 -8.192 1.00 0.00 C ATOM 145 CZ PHE A 13 -6.715 -3.110 -7.921 1.00 0.00 C ATOM 0 H PHE A 13 -3.555 -6.097 -3.807 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.394 -4.810 -6.121 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.953 -3.204 -4.058 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.849 -2.511 -5.229 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.038 -4.364 -4.869 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.523 -2.129 -7.481 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.858 -4.240 -6.513 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.343 -2.001 -9.127 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.517 -3.052 -8.642 1.00 0.00 H new ATOM 155 N LYS A 14 -0.386 -4.869 -4.689 1.00 0.00 N ATOM 156 CA LYS A 14 0.835 -4.845 -3.892 1.00 0.00 C ATOM 157 C LYS A 14 1.939 -4.076 -4.610 1.00 0.00 C ATOM 158 O LYS A 14 1.908 -3.921 -5.831 1.00 0.00 O ATOM 159 CB LYS A 14 1.302 -6.272 -3.594 1.00 0.00 C ATOM 160 CG LYS A 14 1.372 -7.158 -4.825 1.00 0.00 C ATOM 161 CD LYS A 14 2.742 -7.097 -5.479 1.00 0.00 C ATOM 162 CE LYS A 14 2.887 -8.148 -6.569 1.00 0.00 C ATOM 163 NZ LYS A 14 2.454 -7.633 -7.897 1.00 0.00 N ATOM 0 H LYS A 14 -0.244 -5.113 -5.669 1.00 0.00 H new ATOM 0 HA LYS A 14 0.616 -4.337 -2.953 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.287 -6.233 -3.128 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.624 -6.723 -2.870 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.146 -8.187 -4.547 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.612 -6.847 -5.542 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.899 -6.106 -5.905 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.514 -7.246 -4.724 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.926 -8.471 -6.626 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.295 -9.025 -6.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.568 -8.379 -8.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.455 -7.348 -7.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.036 -6.811 -8.157 1.00 0.00 H new ATOM 177 N CYS A 15 2.915 -3.598 -3.845 1.00 0.00 N ATOM 178 CA CYS A 15 4.030 -2.847 -4.408 1.00 0.00 C ATOM 179 C CYS A 15 4.800 -3.692 -5.419 1.00 0.00 C ATOM 180 O CYS A 15 4.911 -4.908 -5.269 1.00 0.00 O ATOM 181 CB CYS A 15 4.970 -2.379 -3.296 1.00 0.00 C ATOM 182 SG CYS A 15 6.281 -1.246 -3.858 1.00 0.00 S ATOM 0 H CYS A 15 2.956 -3.718 -2.833 1.00 0.00 H new ATOM 0 HA CYS A 15 3.626 -1.976 -4.923 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.383 -1.883 -2.523 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.432 -3.252 -2.834 1.00 0.00 H new ATOM 0 HG CYS A 15 7.361 -1.454 -3.165 1.00 0.00 H new ATOM 187 N GLU A 16 5.331 -3.037 -6.447 1.00 0.00 N ATOM 188 CA GLU A 16 6.090 -3.729 -7.482 1.00 0.00 C ATOM 189 C GLU A 16 7.572 -3.784 -7.124 1.00 0.00 C ATOM 190 O GLU A 16 8.313 -4.623 -7.635 1.00 0.00 O ATOM 191 CB GLU A 16 5.905 -3.033 -8.832 1.00 0.00 C ATOM 192 CG GLU A 16 6.950 -1.966 -9.115 1.00 0.00 C ATOM 193 CD GLU A 16 6.752 -1.297 -10.461 1.00 0.00 C ATOM 194 OE1 GLU A 16 6.181 -1.941 -11.366 1.00 0.00 O ATOM 195 OE2 GLU A 16 7.167 -0.129 -10.610 1.00 0.00 O ATOM 0 H GLU A 16 5.250 -2.030 -6.585 1.00 0.00 H new ATOM 0 HA GLU A 16 5.713 -4.749 -7.553 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.938 -3.781 -9.624 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.915 -2.578 -8.864 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.915 -1.211 -8.330 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.942 -2.416 -9.080 1.00 0.00 H new ATOM 202 N GLU A 17 7.997 -2.882 -6.244 1.00 0.00 N ATOM 203 CA GLU A 17 9.390 -2.827 -5.819 1.00 0.00 C ATOM 204 C GLU A 17 9.714 -3.975 -4.866 1.00 0.00 C ATOM 205 O GLU A 17 10.575 -4.809 -5.150 1.00 0.00 O ATOM 206 CB GLU A 17 9.688 -1.488 -5.142 1.00 0.00 C ATOM 207 CG GLU A 17 9.831 -0.331 -6.118 1.00 0.00 C ATOM 208 CD GLU A 17 11.048 -0.469 -7.011 1.00 0.00 C ATOM 209 OE1 GLU A 17 10.994 -1.266 -7.971 1.00 0.00 O ATOM 210 OE2 GLU A 17 12.055 0.222 -6.750 1.00 0.00 O ATOM 0 H GLU A 17 7.396 -2.180 -5.812 1.00 0.00 H new ATOM 0 HA GLU A 17 10.017 -2.925 -6.705 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.888 -1.261 -4.437 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.607 -1.580 -4.563 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.936 -0.270 -6.737 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.898 0.603 -5.561 1.00 0.00 H new ATOM 217 N CYS A 18 9.019 -4.010 -3.735 1.00 0.00 N ATOM 218 CA CYS A 18 9.232 -5.052 -2.738 1.00 0.00 C ATOM 219 C CYS A 18 8.104 -6.080 -2.777 1.00 0.00 C ATOM 220 O CYS A 18 8.349 -7.283 -2.857 1.00 0.00 O ATOM 221 CB CYS A 18 9.329 -4.438 -1.340 1.00 0.00 C ATOM 222 SG CYS A 18 7.960 -3.310 -0.926 1.00 0.00 S ATOM 0 H CYS A 18 8.303 -3.328 -3.485 1.00 0.00 H new ATOM 0 HA CYS A 18 10.169 -5.557 -2.971 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.359 -5.241 -0.604 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.270 -3.895 -1.258 1.00 0.00 H new ATOM 0 HG CYS A 18 8.130 -2.843 0.275 1.00 0.00 H new ATOM 227 N GLY A 19 6.867 -5.596 -2.720 1.00 0.00 N ATOM 228 CA GLY A 19 5.721 -6.485 -2.750 1.00 0.00 C ATOM 229 C GLY A 19 4.694 -6.143 -1.688 1.00 0.00 C ATOM 230 O GLY A 19 3.707 -6.859 -1.514 1.00 0.00 O ATOM 0 H GLY A 19 6.638 -4.604 -2.654 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.253 -6.436 -3.733 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.058 -7.512 -2.608 1.00 0.00 H new ATOM 234 N LYS A 20 4.926 -5.047 -0.975 1.00 0.00 N ATOM 235 CA LYS A 20 4.014 -4.610 0.076 1.00 0.00 C ATOM 236 C LYS A 20 2.567 -4.917 -0.296 1.00 0.00 C ATOM 237 O LYS A 20 2.183 -4.824 -1.461 1.00 0.00 O ATOM 238 CB LYS A 20 4.179 -3.111 0.333 1.00 0.00 C ATOM 239 CG LYS A 20 3.798 -2.689 1.741 1.00 0.00 C ATOM 240 CD LYS A 20 4.985 -2.769 2.687 1.00 0.00 C ATOM 241 CE LYS A 20 5.098 -4.145 3.325 1.00 0.00 C ATOM 242 NZ LYS A 20 5.870 -4.104 4.598 1.00 0.00 N ATOM 0 H LYS A 20 5.738 -4.444 -1.105 1.00 0.00 H new ATOM 0 HA LYS A 20 4.260 -5.157 0.986 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.216 -2.831 0.147 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.567 -2.559 -0.381 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.413 -1.670 1.725 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.995 -3.328 2.109 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.902 -2.543 2.142 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.883 -2.013 3.466 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.100 -4.539 3.518 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.582 -4.830 2.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.925 -5.061 5.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.830 -3.752 4.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.395 -3.470 5.272 1.00 0.00 H new ATOM 256 N GLY A 21 1.768 -5.282 0.702 1.00 0.00 N ATOM 257 CA GLY A 21 0.372 -5.595 0.458 1.00 0.00 C ATOM 258 C GLY A 21 -0.534 -4.396 0.657 1.00 0.00 C ATOM 259 O GLY A 21 -0.338 -3.606 1.580 1.00 0.00 O ATOM 0 H GLY A 21 2.062 -5.367 1.675 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.259 -5.967 -0.560 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.060 -6.397 1.127 1.00 0.00 H new ATOM 263 N PHE A 22 -1.530 -4.259 -0.213 1.00 0.00 N ATOM 264 CA PHE A 22 -2.468 -3.146 -0.131 1.00 0.00 C ATOM 265 C PHE A 22 -3.859 -3.572 -0.594 1.00 0.00 C ATOM 266 O PHE A 22 -4.059 -4.705 -1.030 1.00 0.00 O ATOM 267 CB PHE A 22 -1.975 -1.971 -0.977 1.00 0.00 C ATOM 268 CG PHE A 22 -0.591 -1.511 -0.615 1.00 0.00 C ATOM 269 CD1 PHE A 22 -0.353 -0.871 0.591 1.00 0.00 C ATOM 270 CD2 PHE A 22 0.470 -1.717 -1.481 1.00 0.00 C ATOM 271 CE1 PHE A 22 0.919 -0.447 0.928 1.00 0.00 C ATOM 272 CE2 PHE A 22 1.744 -1.296 -1.150 1.00 0.00 C ATOM 273 CZ PHE A 22 1.969 -0.659 0.055 1.00 0.00 C ATOM 0 H PHE A 22 -1.708 -4.905 -0.982 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.530 -2.833 0.911 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.990 -2.259 -2.028 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.668 -1.137 -0.865 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.171 -0.701 1.276 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.300 -2.212 -2.426 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.092 0.049 1.872 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.563 -1.465 -1.833 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.964 -0.327 0.314 1.00 0.00 H new ATOM 283 N TYR A 23 -4.815 -2.655 -0.494 1.00 0.00 N ATOM 284 CA TYR A 23 -6.187 -2.936 -0.899 1.00 0.00 C ATOM 285 C TYR A 23 -6.666 -1.926 -1.937 1.00 0.00 C ATOM 286 O TYR A 23 -7.506 -2.236 -2.783 1.00 0.00 O ATOM 287 CB TYR A 23 -7.115 -2.912 0.317 1.00 0.00 C ATOM 288 CG TYR A 23 -6.766 -3.945 1.365 1.00 0.00 C ATOM 289 CD1 TYR A 23 -6.457 -5.251 1.005 1.00 0.00 C ATOM 290 CD2 TYR A 23 -6.746 -3.615 2.714 1.00 0.00 C ATOM 291 CE1 TYR A 23 -6.138 -6.198 1.959 1.00 0.00 C ATOM 292 CE2 TYR A 23 -6.427 -4.555 3.675 1.00 0.00 C ATOM 293 CZ TYR A 23 -6.124 -5.845 3.292 1.00 0.00 C ATOM 294 OH TYR A 23 -5.807 -6.785 4.246 1.00 0.00 O ATOM 0 H TYR A 23 -4.665 -1.712 -0.136 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.210 -3.930 -1.347 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.081 -1.921 0.770 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.140 -3.076 -0.015 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.466 -5.531 -0.038 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.984 -2.606 3.017 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.901 -7.209 1.662 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.415 -4.281 4.720 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.842 -6.374 5.135 1.00 0.00 H new ATOM 304 N THR A 24 -6.125 -0.713 -1.867 1.00 0.00 N ATOM 305 CA THR A 24 -6.496 0.344 -2.800 1.00 0.00 C ATOM 306 C THR A 24 -5.300 0.781 -3.639 1.00 0.00 C ATOM 307 O THR A 24 -4.200 0.965 -3.120 1.00 0.00 O ATOM 308 CB THR A 24 -7.065 1.570 -2.061 1.00 0.00 C ATOM 309 OG1 THR A 24 -6.076 2.116 -1.182 1.00 0.00 O ATOM 310 CG2 THR A 24 -8.306 1.194 -1.265 1.00 0.00 C ATOM 0 H THR A 24 -5.429 -0.439 -1.174 1.00 0.00 H new ATOM 0 HA THR A 24 -7.265 -0.067 -3.454 1.00 0.00 H new ATOM 0 HB THR A 24 -7.342 2.318 -2.804 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.465 2.857 -0.672 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.690 2.076 -0.752 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.068 0.807 -1.941 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.050 0.430 -0.531 1.00 0.00 H new ATOM 318 N ASN A 25 -5.525 0.946 -4.938 1.00 0.00 N ATOM 319 CA ASN A 25 -4.465 1.362 -5.850 1.00 0.00 C ATOM 320 C ASN A 25 -3.731 2.586 -5.309 1.00 0.00 C ATOM 321 O ASN A 25 -2.505 2.667 -5.377 1.00 0.00 O ATOM 322 CB ASN A 25 -5.044 1.671 -7.232 1.00 0.00 C ATOM 323 CG ASN A 25 -4.128 2.553 -8.059 1.00 0.00 C ATOM 324 OD1 ASN A 25 -4.418 3.728 -8.286 1.00 0.00 O ATOM 325 ND2 ASN A 25 -3.016 1.988 -8.513 1.00 0.00 N ATOM 0 H ASN A 25 -6.431 0.798 -5.383 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.753 0.542 -5.937 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.223 0.737 -7.765 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.010 2.162 -7.117 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.361 2.531 -9.075 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.817 1.011 -8.300 1.00 0.00 H new ATOM 332 N SER A 26 -4.490 3.534 -4.770 1.00 0.00 N ATOM 333 CA SER A 26 -3.913 4.755 -4.220 1.00 0.00 C ATOM 334 C SER A 26 -2.781 4.431 -3.249 1.00 0.00 C ATOM 335 O SER A 26 -1.644 4.862 -3.439 1.00 0.00 O ATOM 336 CB SER A 26 -4.989 5.578 -3.510 1.00 0.00 C ATOM 337 OG SER A 26 -4.450 6.780 -2.986 1.00 0.00 O ATOM 0 H SER A 26 -5.506 3.480 -4.702 1.00 0.00 H new ATOM 0 HA SER A 26 -3.505 5.339 -5.045 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.793 5.811 -4.208 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.427 4.990 -2.703 1.00 0.00 H new ATOM 0 HG SER A 26 -5.158 7.289 -2.539 1.00 0.00 H new ATOM 343 N GLN A 27 -3.103 3.669 -2.209 1.00 0.00 N ATOM 344 CA GLN A 27 -2.114 3.288 -1.208 1.00 0.00 C ATOM 345 C GLN A 27 -0.902 2.631 -1.861 1.00 0.00 C ATOM 346 O GLN A 27 0.239 3.012 -1.600 1.00 0.00 O ATOM 347 CB GLN A 27 -2.734 2.335 -0.184 1.00 0.00 C ATOM 348 CG GLN A 27 -3.381 3.046 0.994 1.00 0.00 C ATOM 349 CD GLN A 27 -4.350 4.129 0.562 1.00 0.00 C ATOM 350 OE1 GLN A 27 -5.558 3.904 0.489 1.00 0.00 O ATOM 351 NE2 GLN A 27 -3.823 5.314 0.273 1.00 0.00 N ATOM 0 H GLN A 27 -4.040 3.304 -2.038 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.784 4.193 -0.699 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.482 1.718 -0.681 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.962 1.662 0.188 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.908 2.316 1.609 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.604 3.487 1.618 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.816 5.456 0.347 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.426 6.082 -0.023 1.00 0.00 H new ATOM 360 N CYS A 28 -1.158 1.643 -2.712 1.00 0.00 N ATOM 361 CA CYS A 28 -0.088 0.932 -3.402 1.00 0.00 C ATOM 362 C CYS A 28 0.903 1.911 -4.022 1.00 0.00 C ATOM 363 O CYS A 28 2.116 1.719 -3.938 1.00 0.00 O ATOM 364 CB CYS A 28 -0.669 0.021 -4.485 1.00 0.00 C ATOM 365 SG CYS A 28 0.562 -0.639 -5.633 1.00 0.00 S ATOM 0 H CYS A 28 -2.097 1.317 -2.940 1.00 0.00 H new ATOM 0 HA CYS A 28 0.441 0.322 -2.670 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.186 -0.810 -4.006 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.416 0.578 -5.051 1.00 0.00 H new ATOM 0 HG CYS A 28 -0.025 -1.398 -6.510 1.00 0.00 H new ATOM 371 N TYR A 29 0.379 2.960 -4.646 1.00 0.00 N ATOM 372 CA TYR A 29 1.218 3.968 -5.284 1.00 0.00 C ATOM 373 C TYR A 29 1.895 4.852 -4.242 1.00 0.00 C ATOM 374 O TYR A 29 3.073 5.189 -4.368 1.00 0.00 O ATOM 375 CB TYR A 29 0.384 4.828 -6.235 1.00 0.00 C ATOM 376 CG TYR A 29 1.202 5.512 -7.307 1.00 0.00 C ATOM 377 CD1 TYR A 29 2.086 6.535 -6.988 1.00 0.00 C ATOM 378 CD2 TYR A 29 1.091 5.134 -8.640 1.00 0.00 C ATOM 379 CE1 TYR A 29 2.834 7.163 -7.964 1.00 0.00 C ATOM 380 CE2 TYR A 29 1.837 5.756 -9.623 1.00 0.00 C ATOM 381 CZ TYR A 29 2.706 6.770 -9.280 1.00 0.00 C ATOM 382 OH TYR A 29 3.451 7.393 -10.255 1.00 0.00 O ATOM 0 H TYR A 29 -0.623 3.135 -4.724 1.00 0.00 H new ATOM 0 HA TYR A 29 1.991 3.453 -5.854 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.371 4.202 -6.710 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.147 5.584 -5.657 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.190 6.845 -5.959 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.410 4.341 -8.912 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.516 7.958 -7.698 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.740 5.450 -10.654 1.00 0.00 H new ATOM 0 HH TYR A 29 3.244 6.998 -11.128 1.00 0.00 H new ATOM 392 N SER A 30 1.142 5.224 -3.212 1.00 0.00 N ATOM 393 CA SER A 30 1.668 6.072 -2.148 1.00 0.00 C ATOM 394 C SER A 30 2.968 5.501 -1.590 1.00 0.00 C ATOM 395 O SER A 30 3.993 6.183 -1.552 1.00 0.00 O ATOM 396 CB SER A 30 0.638 6.216 -1.026 1.00 0.00 C ATOM 397 OG SER A 30 0.890 7.372 -0.246 1.00 0.00 O ATOM 0 H SER A 30 0.166 4.952 -3.091 1.00 0.00 H new ATOM 0 HA SER A 30 1.875 7.055 -2.570 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.363 6.273 -1.453 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.663 5.332 -0.389 1.00 0.00 H new ATOM 0 HG SER A 30 0.217 7.442 0.463 1.00 0.00 H new ATOM 403 N HIS A 31 2.918 4.245 -1.158 1.00 0.00 N ATOM 404 CA HIS A 31 4.092 3.581 -0.602 1.00 0.00 C ATOM 405 C HIS A 31 5.250 3.605 -1.594 1.00 0.00 C ATOM 406 O HIS A 31 6.381 3.929 -1.233 1.00 0.00 O ATOM 407 CB HIS A 31 3.757 2.137 -0.226 1.00 0.00 C ATOM 408 CG HIS A 31 4.943 1.223 -0.245 1.00 0.00 C ATOM 409 ND1 HIS A 31 5.700 0.951 0.875 1.00 0.00 N ATOM 410 CD2 HIS A 31 5.500 0.515 -1.255 1.00 0.00 C ATOM 411 CE1 HIS A 31 6.673 0.116 0.553 1.00 0.00 C ATOM 412 NE2 HIS A 31 6.573 -0.164 -0.734 1.00 0.00 N ATOM 0 H HIS A 31 2.078 3.667 -1.182 1.00 0.00 H new ATOM 0 HA HIS A 31 4.394 4.121 0.295 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.314 2.123 0.770 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.004 1.756 -0.916 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.163 0.489 -2.281 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.422 -0.271 1.228 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.192 -0.784 -1.256 1.00 0.00 H new ATOM 420 N GLN A 32 4.960 3.260 -2.844 1.00 0.00 N ATOM 421 CA GLN A 32 5.979 3.240 -3.888 1.00 0.00 C ATOM 422 C GLN A 32 6.901 4.449 -3.770 1.00 0.00 C ATOM 423 O GLN A 32 8.118 4.330 -3.914 1.00 0.00 O ATOM 424 CB GLN A 32 5.323 3.217 -5.270 1.00 0.00 C ATOM 425 CG GLN A 32 6.147 2.491 -6.321 1.00 0.00 C ATOM 426 CD GLN A 32 5.437 2.399 -7.657 1.00 0.00 C ATOM 427 OE1 GLN A 32 5.107 3.415 -8.270 1.00 0.00 O ATOM 428 NE2 GLN A 32 5.197 1.176 -8.117 1.00 0.00 N ATOM 0 H GLN A 32 4.028 2.990 -3.159 1.00 0.00 H new ATOM 0 HA GLN A 32 6.576 2.337 -3.762 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.346 2.739 -5.192 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.151 4.242 -5.599 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.097 3.008 -6.454 1.00 0.00 H new ATOM 0 HG3 GLN A 32 6.378 1.486 -5.966 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.488 0.362 -7.576 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.722 1.051 -9.011 1.00 0.00 H new