USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 186 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 26 SER OG : rot 180:sc= -0.0801 USER MOD Set 1.2: A 27 HIS : no HD1:sc= 0 X(o=-0.08,f=-0.08) USER MOD Set 2.1: A 15 CYS SG : rot 115:sc= -1.31! USER MOD Set 2.2: A 18 CYS SG : rot -54:sc= -1.99 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -5.1! K(o=-13!,f=-15) USER MOD Set 2.4: A 32 HIS : no HD1:sc= -1.65 K(o=-13,f=-14!) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -2.93! K(o=-13!,f=-15) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 20 LYS NZ :NH3+ -160:sc= -0.017 (180deg=-0.26) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -0.204 F(o=-0.98,f=-0.2) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -8.511 -10.767 -3.925 1.00 0.00 N ATOM 125 CA PRO A 12 -9.359 -10.433 -2.777 1.00 0.00 C ATOM 126 C PRO A 12 -9.187 -8.985 -2.331 1.00 0.00 C ATOM 127 O PRO A 12 -10.125 -8.363 -1.831 1.00 0.00 O ATOM 128 CB PRO A 12 -8.872 -11.390 -1.686 1.00 0.00 C ATOM 129 CG PRO A 12 -7.465 -11.706 -2.059 1.00 0.00 C ATOM 130 CD PRO A 12 -7.422 -11.690 -3.562 1.00 0.00 C ATOM 0 HA PRO A 12 -10.419 -10.534 -3.010 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.926 -10.927 -0.701 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.484 -12.292 -1.648 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.776 -10.972 -1.641 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.167 -12.680 -1.670 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.459 -11.340 -3.933 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.582 -12.684 -3.979 1.00 0.00 H new ATOM 138 N TYR A 13 -7.984 -8.453 -2.516 1.00 0.00 N ATOM 139 CA TYR A 13 -7.688 -7.078 -2.130 1.00 0.00 C ATOM 140 C TYR A 13 -7.602 -6.175 -3.357 1.00 0.00 C ATOM 141 O TYR A 13 -7.080 -6.571 -4.399 1.00 0.00 O ATOM 142 CB TYR A 13 -6.377 -7.017 -1.345 1.00 0.00 C ATOM 143 CG TYR A 13 -6.126 -8.238 -0.490 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.164 -8.857 0.196 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.850 -8.775 -0.369 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.939 -9.973 0.978 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.615 -9.891 0.410 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.663 -10.486 1.082 1.00 0.00 C ATOM 149 OH TYR A 13 -5.434 -11.599 1.859 1.00 0.00 O ATOM 0 H TYR A 13 -7.198 -8.953 -2.931 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.500 -6.723 -1.495 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.550 -6.897 -2.045 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.386 -6.133 -0.707 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.165 -8.458 0.116 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.028 -8.311 -0.893 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.757 -10.441 1.505 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.617 -10.296 0.493 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.483 -11.832 1.824 1.00 0.00 H new ATOM 159 N LYS A 14 -8.117 -4.958 -3.224 1.00 0.00 N ATOM 160 CA LYS A 14 -8.098 -3.995 -4.319 1.00 0.00 C ATOM 161 C LYS A 14 -8.150 -2.566 -3.788 1.00 0.00 C ATOM 162 O LYS A 14 -8.960 -2.245 -2.918 1.00 0.00 O ATOM 163 CB LYS A 14 -9.277 -4.242 -5.264 1.00 0.00 C ATOM 164 CG LYS A 14 -9.440 -3.169 -6.326 1.00 0.00 C ATOM 165 CD LYS A 14 -10.892 -3.021 -6.750 1.00 0.00 C ATOM 166 CE LYS A 14 -11.009 -2.362 -8.116 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.265 -2.753 -8.814 1.00 0.00 N ATOM 0 H LYS A 14 -8.553 -4.615 -2.368 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.166 -4.126 -4.869 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.144 -5.207 -5.752 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.194 -4.304 -4.678 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.073 -2.217 -5.942 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.830 -3.419 -7.194 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.366 -4.002 -6.776 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.429 -2.427 -6.011 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.980 -1.279 -8.000 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.151 -2.640 -8.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.308 -2.283 -9.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.282 -3.784 -8.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.084 -2.465 -8.242 1.00 0.00 H new ATOM 181 N CYS A 15 -7.282 -1.711 -4.318 1.00 0.00 N ATOM 182 CA CYS A 15 -7.229 -0.316 -3.899 1.00 0.00 C ATOM 183 C CYS A 15 -8.582 0.362 -4.093 1.00 0.00 C ATOM 184 O CYS A 15 -9.527 -0.249 -4.589 1.00 0.00 O ATOM 185 CB CYS A 15 -6.153 0.435 -4.686 1.00 0.00 C ATOM 186 SG CYS A 15 -5.378 1.804 -3.767 1.00 0.00 S ATOM 0 H CYS A 15 -6.605 -1.960 -5.039 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.978 -0.291 -2.839 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.379 -0.271 -4.986 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.596 0.830 -5.600 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.122 1.536 -3.566 1.00 0.00 H new ATOM 191 N GLN A 16 -8.665 1.629 -3.697 1.00 0.00 N ATOM 192 CA GLN A 16 -9.903 2.389 -3.827 1.00 0.00 C ATOM 193 C GLN A 16 -9.652 3.720 -4.528 1.00 0.00 C ATOM 194 O GLN A 16 -10.532 4.252 -5.206 1.00 0.00 O ATOM 195 CB GLN A 16 -10.523 2.633 -2.450 1.00 0.00 C ATOM 196 CG GLN A 16 -10.635 1.377 -1.602 1.00 0.00 C ATOM 197 CD GLN A 16 -11.662 0.400 -2.139 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.634 0.795 -2.784 1.00 0.00 O ATOM 199 NE2 GLN A 16 -11.453 -0.885 -1.874 1.00 0.00 N ATOM 0 H GLN A 16 -7.891 2.150 -3.284 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.597 1.805 -4.432 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.923 3.370 -1.916 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.516 3.064 -2.579 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.663 0.887 -1.555 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.901 1.654 -0.582 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.634 -1.168 -1.336 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -12.111 -1.588 -2.209 1.00 0.00 H new ATOM 208 N VAL A 17 -8.447 4.255 -4.360 1.00 0.00 N ATOM 209 CA VAL A 17 -8.080 5.524 -4.977 1.00 0.00 C ATOM 210 C VAL A 17 -7.806 5.351 -6.467 1.00 0.00 C ATOM 211 O VAL A 17 -8.176 6.199 -7.279 1.00 0.00 O ATOM 212 CB VAL A 17 -6.837 6.136 -4.305 1.00 0.00 C ATOM 213 CG1 VAL A 17 -7.182 6.662 -2.920 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.713 5.113 -4.231 1.00 0.00 C ATOM 0 H VAL A 17 -7.708 3.829 -3.801 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.926 6.198 -4.842 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.495 6.975 -4.911 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.291 7.091 -2.461 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.952 7.429 -3.003 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.551 5.844 -2.301 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.843 5.563 -3.753 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.042 4.252 -3.649 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.448 4.790 -5.238 1.00 0.00 H new ATOM 224 N CYS A 18 -7.156 4.247 -6.819 1.00 0.00 N ATOM 225 CA CYS A 18 -6.832 3.962 -8.212 1.00 0.00 C ATOM 226 C CYS A 18 -7.573 2.720 -8.699 1.00 0.00 C ATOM 227 O CYS A 18 -7.886 2.596 -9.882 1.00 0.00 O ATOM 228 CB CYS A 18 -5.323 3.767 -8.376 1.00 0.00 C ATOM 229 SG CYS A 18 -4.667 2.296 -7.524 1.00 0.00 S ATOM 0 H CYS A 18 -6.843 3.535 -6.159 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.149 4.813 -8.815 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.090 3.693 -9.438 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.810 4.651 -7.999 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.019 2.326 -6.273 1.00 0.00 H new ATOM 234 N GLY A 19 -7.850 1.803 -7.777 1.00 0.00 N ATOM 235 CA GLY A 19 -8.551 0.583 -8.132 1.00 0.00 C ATOM 236 C GLY A 19 -7.606 -0.567 -8.420 1.00 0.00 C ATOM 237 O GLY A 19 -7.967 -1.519 -9.112 1.00 0.00 O ATOM 0 H GLY A 19 -7.602 1.883 -6.791 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.221 0.303 -7.319 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.172 0.767 -9.009 1.00 0.00 H new ATOM 241 N LYS A 20 -6.392 -0.479 -7.888 1.00 0.00 N ATOM 242 CA LYS A 20 -5.390 -1.520 -8.091 1.00 0.00 C ATOM 243 C LYS A 20 -5.800 -2.813 -7.394 1.00 0.00 C ATOM 244 O LYS A 20 -6.790 -2.848 -6.664 1.00 0.00 O ATOM 245 CB LYS A 20 -4.029 -1.055 -7.569 1.00 0.00 C ATOM 246 CG LYS A 20 -3.212 -0.291 -8.596 1.00 0.00 C ATOM 247 CD LYS A 20 -2.579 -1.226 -9.612 1.00 0.00 C ATOM 248 CE LYS A 20 -1.200 -1.686 -9.165 1.00 0.00 C ATOM 249 NZ LYS A 20 -0.204 -0.580 -9.215 1.00 0.00 N ATOM 0 H LYS A 20 -6.077 0.302 -7.313 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.315 -1.714 -9.161 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.182 -0.422 -6.695 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.460 -1.924 -7.238 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.851 0.427 -9.110 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.433 0.280 -8.091 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.222 -2.093 -9.760 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.500 -0.720 -10.574 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.259 -2.076 -8.149 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.866 -2.505 -9.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.756 -0.978 -9.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.363 -0.008 -10.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.309 0.020 -8.372 1.00 0.00 H new ATOM 263 N ALA A 21 -5.032 -3.873 -7.623 1.00 0.00 N ATOM 264 CA ALA A 21 -5.314 -5.167 -7.014 1.00 0.00 C ATOM 265 C ALA A 21 -4.028 -5.947 -6.763 1.00 0.00 C ATOM 266 O ALA A 21 -3.105 -5.921 -7.577 1.00 0.00 O ATOM 267 CB ALA A 21 -6.257 -5.971 -7.896 1.00 0.00 C ATOM 0 H ALA A 21 -4.209 -3.861 -8.226 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.795 -4.991 -6.052 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.459 -6.935 -7.429 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.192 -5.425 -8.021 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.797 -6.130 -8.871 1.00 0.00 H new ATOM 273 N PHE A 22 -3.973 -6.639 -5.630 1.00 0.00 N ATOM 274 CA PHE A 22 -2.799 -7.425 -5.270 1.00 0.00 C ATOM 275 C PHE A 22 -3.200 -8.679 -4.498 1.00 0.00 C ATOM 276 O PHE A 22 -3.605 -8.603 -3.337 1.00 0.00 O ATOM 277 CB PHE A 22 -1.833 -6.584 -4.434 1.00 0.00 C ATOM 278 CG PHE A 22 -1.695 -5.169 -4.919 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.742 -4.272 -4.783 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.519 -4.736 -5.509 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.619 -2.970 -5.229 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.390 -3.435 -5.957 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.441 -2.551 -5.816 1.00 0.00 C ATOM 0 H PHE A 22 -4.728 -6.671 -4.945 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.301 -7.730 -6.190 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.176 -6.573 -3.399 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.852 -7.059 -4.440 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.665 -4.594 -4.323 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.307 -5.423 -5.620 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.443 -2.281 -5.119 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.532 -3.110 -6.417 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.342 -1.533 -6.164 1.00 0.00 H new ATOM 293 N ARG A 23 -3.084 -9.831 -5.150 1.00 0.00 N ATOM 294 CA ARG A 23 -3.436 -11.101 -4.526 1.00 0.00 C ATOM 295 C ARG A 23 -2.931 -11.158 -3.087 1.00 0.00 C ATOM 296 O ARG A 23 -3.492 -11.864 -2.249 1.00 0.00 O ATOM 297 CB ARG A 23 -2.853 -12.266 -5.328 1.00 0.00 C ATOM 298 CG ARG A 23 -1.397 -12.070 -5.717 1.00 0.00 C ATOM 299 CD ARG A 23 -0.727 -13.392 -6.056 1.00 0.00 C ATOM 300 NE ARG A 23 -0.854 -13.722 -7.474 1.00 0.00 N ATOM 301 CZ ARG A 23 -0.164 -14.690 -8.067 1.00 0.00 C ATOM 302 NH1 ARG A 23 0.696 -15.419 -7.370 1.00 0.00 N ATOM 303 NH2 ARG A 23 -0.334 -14.929 -9.361 1.00 0.00 N ATOM 0 H ARG A 23 -2.749 -9.911 -6.110 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.523 -11.183 -4.515 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.944 -13.181 -4.742 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.446 -12.406 -6.232 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.336 -11.400 -6.574 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.862 -11.590 -4.898 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.328 -13.343 -5.788 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.171 -14.187 -5.457 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.508 -13.180 -8.039 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.830 -15.238 -6.375 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.224 -16.161 -7.828 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.994 -14.369 -9.901 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.196 -15.672 -9.816 1.00 0.00 H new ATOM 317 N VAL A 24 -1.869 -10.409 -2.807 1.00 0.00 N ATOM 318 CA VAL A 24 -1.290 -10.373 -1.470 1.00 0.00 C ATOM 319 C VAL A 24 -1.560 -9.036 -0.789 1.00 0.00 C ATOM 320 O VAL A 24 -1.916 -8.056 -1.443 1.00 0.00 O ATOM 321 CB VAL A 24 0.231 -10.618 -1.511 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.557 -11.808 -2.400 1.00 0.00 C ATOM 323 CG2 VAL A 24 0.958 -9.370 -1.988 1.00 0.00 C ATOM 0 H VAL A 24 -1.392 -9.819 -3.489 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.764 -11.170 -0.898 1.00 0.00 H new ATOM 0 HB VAL A 24 0.572 -10.846 -0.501 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.635 -11.965 -2.416 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.066 -12.699 -2.009 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.203 -11.613 -3.413 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.031 -9.560 -2.011 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.614 -9.109 -2.989 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.750 -8.545 -1.306 1.00 0.00 H new ATOM 333 N SER A 25 -1.387 -9.003 0.528 1.00 0.00 N ATOM 334 CA SER A 25 -1.616 -7.787 1.299 1.00 0.00 C ATOM 335 C SER A 25 -0.342 -6.953 1.389 1.00 0.00 C ATOM 336 O SER A 25 -0.383 -5.725 1.304 1.00 0.00 O ATOM 337 CB SER A 25 -2.112 -8.134 2.704 1.00 0.00 C ATOM 338 OG SER A 25 -2.238 -6.970 3.502 1.00 0.00 O ATOM 0 H SER A 25 -1.089 -9.805 1.084 1.00 0.00 H new ATOM 0 HA SER A 25 -2.379 -7.200 0.787 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.075 -8.640 2.638 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.418 -8.829 3.177 1.00 0.00 H new ATOM 0 HG SER A 25 -2.558 -7.218 4.394 1.00 0.00 H new ATOM 344 N SER A 26 0.790 -7.629 1.560 1.00 0.00 N ATOM 345 CA SER A 26 2.077 -6.952 1.665 1.00 0.00 C ATOM 346 C SER A 26 2.282 -5.991 0.497 1.00 0.00 C ATOM 347 O SER A 26 2.458 -4.788 0.691 1.00 0.00 O ATOM 348 CB SER A 26 3.214 -7.974 1.704 1.00 0.00 C ATOM 349 OG SER A 26 3.157 -8.844 0.587 1.00 0.00 O ATOM 0 H SER A 26 0.842 -8.645 1.629 1.00 0.00 H new ATOM 0 HA SER A 26 2.083 -6.378 2.592 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.173 -7.456 1.716 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.154 -8.555 2.624 1.00 0.00 H new ATOM 0 HG SER A 26 3.895 -9.486 0.635 1.00 0.00 H new ATOM 355 N HIS A 27 2.258 -6.532 -0.717 1.00 0.00 N ATOM 356 CA HIS A 27 2.441 -5.724 -1.917 1.00 0.00 C ATOM 357 C HIS A 27 1.466 -4.550 -1.936 1.00 0.00 C ATOM 358 O HIS A 27 1.874 -3.392 -2.022 1.00 0.00 O ATOM 359 CB HIS A 27 2.249 -6.581 -3.169 1.00 0.00 C ATOM 360 CG HIS A 27 3.449 -7.405 -3.520 1.00 0.00 C ATOM 361 ND1 HIS A 27 3.712 -7.844 -4.801 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.461 -7.869 -2.750 1.00 0.00 C ATOM 363 CE1 HIS A 27 4.833 -8.543 -4.803 1.00 0.00 C ATOM 364 NE2 HIS A 27 5.308 -8.573 -3.571 1.00 0.00 N ATOM 0 H HIS A 27 2.114 -7.526 -0.895 1.00 0.00 H new ATOM 0 HA HIS A 27 3.457 -5.330 -1.908 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.396 -7.242 -3.019 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.006 -5.932 -4.010 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.580 -7.714 -1.688 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.284 -9.011 -5.666 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.164 -9.043 -3.277 1.00 0.00 H new ATOM 372 N LEU A 28 0.176 -4.858 -1.856 1.00 0.00 N ATOM 373 CA LEU A 28 -0.858 -3.829 -1.864 1.00 0.00 C ATOM 374 C LEU A 28 -0.478 -2.667 -0.951 1.00 0.00 C ATOM 375 O LEU A 28 -0.705 -1.504 -1.282 1.00 0.00 O ATOM 376 CB LEU A 28 -2.198 -4.420 -1.424 1.00 0.00 C ATOM 377 CG LEU A 28 -3.261 -3.416 -0.978 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.517 -2.389 -2.071 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.551 -4.134 -0.607 1.00 0.00 C ATOM 0 H LEU A 28 -0.179 -5.812 -1.785 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.951 -3.452 -2.882 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.603 -5.005 -2.250 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.014 -5.113 -0.603 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.892 -2.894 -0.095 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.276 -1.683 -1.736 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.594 -1.853 -2.290 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.865 -2.895 -2.972 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.296 -3.404 -0.292 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.924 -4.683 -1.472 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.358 -4.830 0.209 1.00 0.00 H new ATOM 391 N VAL A 29 0.104 -2.992 0.200 1.00 0.00 N ATOM 392 CA VAL A 29 0.519 -1.976 1.159 1.00 0.00 C ATOM 393 C VAL A 29 1.571 -1.050 0.559 1.00 0.00 C ATOM 394 O VAL A 29 1.378 0.164 0.497 1.00 0.00 O ATOM 395 CB VAL A 29 1.086 -2.614 2.442 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.610 -1.542 3.385 1.00 0.00 C ATOM 397 CG2 VAL A 29 0.026 -3.465 3.126 1.00 0.00 C ATOM 0 H VAL A 29 0.298 -3.950 0.490 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.370 -1.397 1.411 1.00 0.00 H new ATOM 0 HB VAL A 29 1.919 -3.261 2.168 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.006 -2.012 4.285 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.402 -0.978 2.891 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.798 -0.867 3.655 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.443 -3.908 4.030 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.828 -2.841 3.388 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.297 -4.256 2.450 1.00 0.00 H new ATOM 407 N GLN A 30 2.682 -1.631 0.118 1.00 0.00 N ATOM 408 CA GLN A 30 3.764 -0.857 -0.478 1.00 0.00 C ATOM 409 C GLN A 30 3.239 0.047 -1.588 1.00 0.00 C ATOM 410 O GLN A 30 3.834 1.081 -1.894 1.00 0.00 O ATOM 411 CB GLN A 30 4.843 -1.790 -1.030 1.00 0.00 C ATOM 412 CG GLN A 30 5.476 -2.680 0.026 1.00 0.00 C ATOM 413 CD GLN A 30 5.866 -1.916 1.277 1.00 0.00 C ATOM 414 OE1 GLN A 30 4.916 -1.751 2.190 1.00 0.00 O flip ATOM 415 NE2 GLN A 30 7.008 -1.479 1.420 1.00 0.00 N flip ATOM 0 H GLN A 30 2.856 -2.635 0.162 1.00 0.00 H new ATOM 0 HA GLN A 30 4.200 -0.230 0.300 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.406 -2.417 -1.807 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.622 -1.192 -1.503 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.778 -3.474 0.293 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.361 -3.161 -0.392 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.706 -1.629 0.692 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.256 -0.967 2.266 1.00 0.00 H new ATOM 424 N HIS A 31 2.121 -0.349 -2.189 1.00 0.00 N ATOM 425 CA HIS A 31 1.516 0.426 -3.266 1.00 0.00 C ATOM 426 C HIS A 31 0.676 1.570 -2.706 1.00 0.00 C ATOM 427 O HIS A 31 0.466 2.584 -3.373 1.00 0.00 O ATOM 428 CB HIS A 31 0.650 -0.475 -4.147 1.00 0.00 C ATOM 429 CG HIS A 31 -0.498 0.240 -4.790 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.356 1.044 -5.902 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.813 0.269 -4.473 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.534 1.536 -6.239 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.436 1.081 -5.388 1.00 0.00 N ATOM 0 H HIS A 31 1.616 -1.202 -1.948 1.00 0.00 H new ATOM 0 HA HIS A 31 2.318 0.850 -3.871 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.273 -0.917 -4.924 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.264 -1.296 -3.543 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.285 -0.250 -3.652 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.727 2.198 -7.070 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.433 1.298 -5.408 1.00 0.00 H new ATOM 441 N HIS A 32 0.196 1.400 -1.478 1.00 0.00 N ATOM 442 CA HIS A 32 -0.622 2.418 -0.829 1.00 0.00 C ATOM 443 C HIS A 32 0.200 3.669 -0.535 1.00 0.00 C ATOM 444 O HIS A 32 -0.326 4.669 -0.046 1.00 0.00 O ATOM 445 CB HIS A 32 -1.222 1.871 0.467 1.00 0.00 C ATOM 446 CG HIS A 32 -2.487 1.097 0.261 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.554 1.579 -0.467 1.00 0.00 N ATOM 448 CD2 HIS A 32 -2.853 -0.133 0.692 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.522 0.680 -0.474 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.122 -0.369 0.222 1.00 0.00 N ATOM 0 H HIS A 32 0.360 0.567 -0.913 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.430 2.687 -1.509 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.488 1.229 0.955 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.420 2.701 1.145 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.258 -0.804 1.294 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.478 0.785 -0.965 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.667 -1.216 0.384 1.00 0.00 H new ATOM 458 N SER A 33 1.493 3.605 -0.834 1.00 0.00 N ATOM 459 CA SER A 33 2.389 4.731 -0.598 1.00 0.00 C ATOM 460 C SER A 33 2.886 5.317 -1.916 1.00 0.00 C ATOM 461 O SER A 33 3.735 6.208 -1.932 1.00 0.00 O ATOM 462 CB SER A 33 3.579 4.293 0.259 1.00 0.00 C ATOM 463 OG SER A 33 3.144 3.677 1.459 1.00 0.00 O ATOM 0 H SER A 33 1.944 2.785 -1.240 1.00 0.00 H new ATOM 0 HA SER A 33 1.831 5.501 -0.066 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.201 3.598 -0.305 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.199 5.158 0.495 1.00 0.00 H new ATOM 0 HG SER A 33 3.923 3.405 1.988 1.00 0.00 H new ATOM 469 N VAL A 34 2.349 4.810 -3.021 1.00 0.00 N ATOM 470 CA VAL A 34 2.735 5.283 -4.345 1.00 0.00 C ATOM 471 C VAL A 34 1.978 6.552 -4.718 1.00 0.00 C ATOM 472 O VAL A 34 2.510 7.427 -5.402 1.00 0.00 O ATOM 473 CB VAL A 34 2.479 4.210 -5.421 1.00 0.00 C ATOM 474 CG1 VAL A 34 3.056 2.871 -4.988 1.00 0.00 C ATOM 475 CG2 VAL A 34 0.990 4.090 -5.709 1.00 0.00 C ATOM 0 H VAL A 34 1.645 4.072 -3.026 1.00 0.00 H new ATOM 0 HA VAL A 34 3.803 5.499 -4.305 1.00 0.00 H new ATOM 0 HB VAL A 34 2.981 4.514 -6.340 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.865 2.126 -5.760 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.131 2.970 -4.836 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.586 2.556 -4.056 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.827 3.328 -6.471 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.464 3.809 -4.796 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.610 5.047 -6.066 1.00 0.00 H new ATOM 485 N HIS A 35 0.732 6.646 -4.264 1.00 0.00 N ATOM 486 CA HIS A 35 -0.100 7.810 -4.550 1.00 0.00 C ATOM 487 C HIS A 35 0.355 9.016 -3.733 1.00 0.00 C ATOM 488 O HIS A 35 0.444 10.130 -4.249 1.00 0.00 O ATOM 489 CB HIS A 35 -1.567 7.501 -4.251 1.00 0.00 C ATOM 490 CG HIS A 35 -2.014 6.166 -4.762 1.00 0.00 C ATOM 491 ND1 HIS A 35 -1.955 5.812 -6.093 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.528 5.096 -4.112 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.415 4.582 -6.240 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.768 4.125 -5.053 1.00 0.00 N ATOM 0 H HIS A 35 0.276 5.931 -3.697 1.00 0.00 H new ATOM 0 HA HIS A 35 0.004 8.049 -5.608 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.726 7.540 -3.173 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.191 8.278 -4.693 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.715 5.020 -3.051 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.489 4.042 -7.173 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.156 3.201 -4.865 1.00 0.00 H new