USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 190 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 29 HIS : no HD1:sc= -0.242 X(o=-0.42,f=0) USER MOD Set 1.2: A 32 GLN : amide:sc= -0.175 X(o=-0.42,f=-0.0074) USER MOD Set 2.1: A 15 CYS SG : rot 146:sc= 0.181 USER MOD Set 2.2: A 18 CYS SG : rot 160:sc= -0.211 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -2.62 K(o=-2,f=-6.5) USER MOD Set 2.4: A 35 HIS : no HD1:sc= 0.697 K(o=-2,f=-7.6!) USER MOD Set 3.1: A 13 TYR OH : rot 180:sc= -0.0718 USER MOD Set 3.2: A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -35:sc= 1.01 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.868 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.991 K(o=-0.99,f=-3.5!) USER MOD Single : A 33 GLN : amide:sc= -1.29 K(o=-1.3,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -5.214 7.304 -5.630 1.00 0.00 N ATOM 125 CA PRO A 12 -4.337 7.475 -6.792 1.00 0.00 C ATOM 126 C PRO A 12 -3.673 6.169 -7.215 1.00 0.00 C ATOM 127 O PRO A 12 -3.591 5.860 -8.404 1.00 0.00 O ATOM 128 CB PRO A 12 -3.286 8.474 -6.300 1.00 0.00 C ATOM 129 CG PRO A 12 -3.262 8.299 -4.821 1.00 0.00 C ATOM 130 CD PRO A 12 -4.668 7.946 -4.422 1.00 0.00 C ATOM 0 HA PRO A 12 -4.887 7.812 -7.671 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.309 8.270 -6.739 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.551 9.495 -6.574 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.565 7.512 -4.533 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.934 9.213 -4.325 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.686 7.272 -3.566 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.241 8.830 -4.143 1.00 0.00 H new ATOM 138 N TYR A 13 -3.202 5.406 -6.236 1.00 0.00 N ATOM 139 CA TYR A 13 -2.544 4.134 -6.507 1.00 0.00 C ATOM 140 C TYR A 13 -3.323 2.975 -5.892 1.00 0.00 C ATOM 141 O TYR A 13 -3.782 3.057 -4.753 1.00 0.00 O ATOM 142 CB TYR A 13 -1.115 4.148 -5.962 1.00 0.00 C ATOM 143 CG TYR A 13 -0.394 5.458 -6.189 1.00 0.00 C ATOM 144 CD1 TYR A 13 0.329 5.683 -7.354 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.434 6.469 -5.237 1.00 0.00 C ATOM 146 CE1 TYR A 13 0.990 6.877 -7.565 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.223 7.667 -5.440 1.00 0.00 C ATOM 148 CZ TYR A 13 0.934 7.867 -6.606 1.00 0.00 C ATOM 149 OH TYR A 13 1.590 9.058 -6.811 1.00 0.00 O ATOM 0 H TYR A 13 -3.264 5.646 -5.247 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.512 3.994 -7.588 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.141 3.937 -4.893 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.548 3.344 -6.432 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.375 4.911 -8.108 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.988 6.316 -4.323 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.548 7.035 -8.476 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.181 8.443 -4.690 1.00 0.00 H new ATOM 0 HH TYR A 13 1.448 9.646 -6.040 1.00 0.00 H new ATOM 159 N GLU A 14 -3.468 1.896 -6.655 1.00 0.00 N ATOM 160 CA GLU A 14 -4.191 0.721 -6.186 1.00 0.00 C ATOM 161 C GLU A 14 -3.543 -0.560 -6.704 1.00 0.00 C ATOM 162 O GLU A 14 -3.049 -0.608 -7.831 1.00 0.00 O ATOM 163 CB GLU A 14 -5.653 0.782 -6.632 1.00 0.00 C ATOM 164 CG GLU A 14 -6.481 -0.407 -6.173 1.00 0.00 C ATOM 165 CD GLU A 14 -7.690 -0.651 -7.054 1.00 0.00 C ATOM 166 OE1 GLU A 14 -7.503 -1.053 -8.221 1.00 0.00 O ATOM 167 OE2 GLU A 14 -8.824 -0.440 -6.575 1.00 0.00 O ATOM 0 H GLU A 14 -3.094 1.812 -7.600 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.151 0.713 -5.097 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.103 1.697 -6.248 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.690 0.841 -7.720 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.855 -1.300 -6.166 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.811 -0.241 -5.148 1.00 0.00 H new ATOM 174 N CYS A 15 -3.548 -1.597 -5.873 1.00 0.00 N ATOM 175 CA CYS A 15 -2.960 -2.878 -6.245 1.00 0.00 C ATOM 176 C CYS A 15 -3.967 -3.739 -7.002 1.00 0.00 C ATOM 177 O CYS A 15 -5.170 -3.673 -6.749 1.00 0.00 O ATOM 178 CB CYS A 15 -2.474 -3.621 -4.999 1.00 0.00 C ATOM 179 SG CYS A 15 -1.410 -5.056 -5.356 1.00 0.00 S ATOM 0 H CYS A 15 -3.953 -1.575 -4.937 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.110 -2.683 -6.899 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.926 -2.925 -4.365 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.340 -3.957 -4.429 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.513 -5.174 -4.422 1.00 0.00 H new ATOM 184 N SER A 16 -3.467 -4.547 -7.932 1.00 0.00 N ATOM 185 CA SER A 16 -4.322 -5.418 -8.729 1.00 0.00 C ATOM 186 C SER A 16 -4.075 -6.884 -8.385 1.00 0.00 C ATOM 187 O SER A 16 -4.542 -7.784 -9.083 1.00 0.00 O ATOM 188 CB SER A 16 -4.076 -5.184 -10.220 1.00 0.00 C ATOM 189 OG SER A 16 -4.933 -5.990 -11.011 1.00 0.00 O ATOM 0 H SER A 16 -2.473 -4.616 -8.152 1.00 0.00 H new ATOM 0 HA SER A 16 -5.360 -5.178 -8.497 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.238 -4.133 -10.458 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.037 -5.408 -10.460 1.00 0.00 H new ATOM 0 HG SER A 16 -5.068 -6.855 -10.570 1.00 0.00 H new ATOM 195 N ILE A 17 -3.337 -7.115 -7.304 1.00 0.00 N ATOM 196 CA ILE A 17 -3.028 -8.471 -6.867 1.00 0.00 C ATOM 197 C ILE A 17 -3.939 -8.900 -5.722 1.00 0.00 C ATOM 198 O ILE A 17 -4.602 -9.935 -5.797 1.00 0.00 O ATOM 199 CB ILE A 17 -1.561 -8.596 -6.415 1.00 0.00 C ATOM 200 CG1 ILE A 17 -0.618 -8.374 -7.599 1.00 0.00 C ATOM 201 CG2 ILE A 17 -1.315 -9.958 -5.784 1.00 0.00 C ATOM 202 CD1 ILE A 17 0.821 -8.148 -7.193 1.00 0.00 C ATOM 0 H ILE A 17 -2.942 -6.381 -6.715 1.00 0.00 H new ATOM 0 HA ILE A 17 -3.193 -9.124 -7.724 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.361 -7.829 -5.667 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.669 -9.239 -8.260 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -0.964 -7.514 -8.172 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.274 -10.031 -5.470 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.965 -10.080 -4.918 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.530 -10.740 -6.512 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.431 -7.998 -8.084 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.885 -7.266 -6.556 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.185 -9.017 -6.646 1.00 0.00 H new ATOM 214 N CYS A 18 -3.969 -8.098 -4.664 1.00 0.00 N ATOM 215 CA CYS A 18 -4.800 -8.393 -3.503 1.00 0.00 C ATOM 216 C CYS A 18 -6.054 -7.523 -3.497 1.00 0.00 C ATOM 217 O CYS A 18 -7.161 -8.014 -3.282 1.00 0.00 O ATOM 218 CB CYS A 18 -4.007 -8.173 -2.213 1.00 0.00 C ATOM 219 SG CYS A 18 -3.145 -6.570 -2.134 1.00 0.00 S ATOM 0 H CYS A 18 -3.427 -7.238 -4.586 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.104 -9.438 -3.561 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.686 -8.250 -1.364 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.274 -8.973 -2.109 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.868 -6.287 -0.896 1.00 0.00 H new ATOM 224 N GLY A 19 -5.870 -6.228 -3.734 1.00 0.00 N ATOM 225 CA GLY A 19 -6.994 -5.310 -3.751 1.00 0.00 C ATOM 226 C GLY A 19 -6.814 -4.154 -2.788 1.00 0.00 C ATOM 227 O GLY A 19 -7.789 -3.546 -2.346 1.00 0.00 O ATOM 0 H GLY A 19 -4.963 -5.798 -3.915 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.126 -4.921 -4.761 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.905 -5.852 -3.497 1.00 0.00 H new ATOM 231 N LYS A 20 -5.563 -3.849 -2.459 1.00 0.00 N ATOM 232 CA LYS A 20 -5.257 -2.759 -1.541 1.00 0.00 C ATOM 233 C LYS A 20 -5.111 -1.440 -2.293 1.00 0.00 C ATOM 234 O LYS A 20 -5.236 -1.395 -3.516 1.00 0.00 O ATOM 235 CB LYS A 20 -3.972 -3.062 -0.767 1.00 0.00 C ATOM 236 CG LYS A 20 -4.208 -3.809 0.534 1.00 0.00 C ATOM 237 CD LYS A 20 -2.936 -3.909 1.359 1.00 0.00 C ATOM 238 CE LYS A 20 -3.099 -4.876 2.521 1.00 0.00 C ATOM 239 NZ LYS A 20 -1.794 -5.195 3.165 1.00 0.00 N ATOM 0 H LYS A 20 -4.744 -4.342 -2.815 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.084 -2.667 -0.837 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.307 -3.651 -1.399 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.459 -2.125 -0.550 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.979 -3.299 1.112 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.582 -4.810 0.317 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.114 -4.238 0.723 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.670 -2.923 1.740 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.773 -4.444 3.261 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.563 -5.796 2.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.948 -5.857 3.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.159 -5.630 2.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.363 -4.321 3.527 1.00 0.00 H new ATOM 253 N SER A 21 -4.844 -0.368 -1.553 1.00 0.00 N ATOM 254 CA SER A 21 -4.682 0.952 -2.149 1.00 0.00 C ATOM 255 C SER A 21 -3.799 1.839 -1.277 1.00 0.00 C ATOM 256 O SER A 21 -3.864 1.783 -0.049 1.00 0.00 O ATOM 257 CB SER A 21 -6.047 1.614 -2.351 1.00 0.00 C ATOM 258 OG SER A 21 -6.913 0.779 -3.099 1.00 0.00 O ATOM 0 H SER A 21 -4.735 -0.389 -0.539 1.00 0.00 H new ATOM 0 HA SER A 21 -4.198 0.828 -3.118 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.495 1.833 -1.382 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.920 2.566 -2.866 1.00 0.00 H new ATOM 0 HG SER A 21 -7.779 1.224 -3.213 1.00 0.00 H new ATOM 264 N PHE A 22 -2.972 2.656 -1.921 1.00 0.00 N ATOM 265 CA PHE A 22 -2.074 3.554 -1.205 1.00 0.00 C ATOM 266 C PHE A 22 -2.108 4.954 -1.811 1.00 0.00 C ATOM 267 O PHE A 22 -2.298 5.118 -3.017 1.00 0.00 O ATOM 268 CB PHE A 22 -0.644 3.009 -1.233 1.00 0.00 C ATOM 269 CG PHE A 22 -0.546 1.564 -0.834 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.975 0.564 -1.692 1.00 0.00 C ATOM 271 CD2 PHE A 22 -0.025 1.206 0.399 1.00 0.00 C ATOM 272 CE1 PHE A 22 -0.886 -0.766 -1.328 1.00 0.00 C ATOM 273 CE2 PHE A 22 0.067 -0.123 0.768 1.00 0.00 C ATOM 274 CZ PHE A 22 -0.365 -1.110 -0.096 1.00 0.00 C ATOM 0 H PHE A 22 -2.905 2.715 -2.937 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.412 3.616 -0.171 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.237 3.129 -2.237 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.023 3.605 -0.564 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.384 0.827 -2.656 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.313 1.974 1.079 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.223 -1.536 -2.006 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.476 -0.389 1.731 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.296 -2.149 0.191 1.00 0.00 H new ATOM 284 N THR A 23 -1.922 5.963 -0.966 1.00 0.00 N ATOM 285 CA THR A 23 -1.933 7.349 -1.416 1.00 0.00 C ATOM 286 C THR A 23 -0.515 7.880 -1.597 1.00 0.00 C ATOM 287 O THR A 23 -0.279 9.086 -1.526 1.00 0.00 O ATOM 288 CB THR A 23 -2.686 8.256 -0.424 1.00 0.00 C ATOM 289 OG1 THR A 23 -2.178 8.061 0.901 1.00 0.00 O ATOM 290 CG2 THR A 23 -4.178 7.964 -0.449 1.00 0.00 C ATOM 0 H THR A 23 -1.762 5.846 0.035 1.00 0.00 H new ATOM 0 HA THR A 23 -2.449 7.365 -2.376 1.00 0.00 H new ATOM 0 HB THR A 23 -2.530 9.292 -0.723 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.661 8.642 1.525 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.688 8.617 0.259 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.567 8.142 -1.452 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.350 6.924 -0.173 1.00 0.00 H new ATOM 298 N LYS A 24 0.426 6.972 -1.831 1.00 0.00 N ATOM 299 CA LYS A 24 1.821 7.348 -2.025 1.00 0.00 C ATOM 300 C LYS A 24 2.585 6.247 -2.753 1.00 0.00 C ATOM 301 O LYS A 24 2.669 5.115 -2.276 1.00 0.00 O ATOM 302 CB LYS A 24 2.485 7.637 -0.676 1.00 0.00 C ATOM 303 CG LYS A 24 2.336 9.079 -0.222 1.00 0.00 C ATOM 304 CD LYS A 24 3.165 9.361 1.019 1.00 0.00 C ATOM 305 CE LYS A 24 4.627 9.594 0.671 1.00 0.00 C ATOM 306 NZ LYS A 24 5.510 9.460 1.863 1.00 0.00 N ATOM 0 H LYS A 24 0.248 5.970 -1.891 1.00 0.00 H new ATOM 0 HA LYS A 24 1.846 8.250 -2.637 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.054 6.980 0.080 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.545 7.393 -0.743 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.643 9.748 -1.026 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.287 9.290 -0.015 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.768 10.237 1.532 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.084 8.522 1.711 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.937 8.880 -0.092 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.744 10.589 0.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.498 9.626 1.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.231 10.158 2.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.418 8.502 2.257 1.00 0.00 H new ATOM 320 N LYS A 25 3.143 6.586 -3.910 1.00 0.00 N ATOM 321 CA LYS A 25 3.903 5.628 -4.704 1.00 0.00 C ATOM 322 C LYS A 25 4.862 4.832 -3.824 1.00 0.00 C ATOM 323 O LYS A 25 4.984 3.615 -3.966 1.00 0.00 O ATOM 324 CB LYS A 25 4.684 6.351 -5.804 1.00 0.00 C ATOM 325 CG LYS A 25 3.912 6.495 -7.104 1.00 0.00 C ATOM 326 CD LYS A 25 4.843 6.729 -8.282 1.00 0.00 C ATOM 327 CE LYS A 25 5.283 8.183 -8.364 1.00 0.00 C ATOM 328 NZ LYS A 25 4.355 8.997 -9.198 1.00 0.00 N ATOM 0 H LYS A 25 3.083 7.518 -4.319 1.00 0.00 H new ATOM 0 HA LYS A 25 3.198 4.935 -5.163 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.966 7.342 -5.447 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.609 5.808 -5.999 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.321 5.596 -7.279 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.211 7.326 -7.022 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.719 6.087 -8.188 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.339 6.447 -9.207 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.333 8.604 -7.360 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.288 8.235 -8.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.689 9.981 -9.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.326 8.610 -10.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.401 8.968 -8.785 1.00 0.00 H new ATOM 342 N SER A 26 5.539 5.526 -2.916 1.00 0.00 N ATOM 343 CA SER A 26 6.489 4.884 -2.015 1.00 0.00 C ATOM 344 C SER A 26 5.813 3.775 -1.214 1.00 0.00 C ATOM 345 O SER A 26 6.344 2.672 -1.093 1.00 0.00 O ATOM 346 CB SER A 26 7.099 5.916 -1.064 1.00 0.00 C ATOM 347 OG SER A 26 7.776 6.933 -1.782 1.00 0.00 O ATOM 0 H SER A 26 5.448 6.533 -2.784 1.00 0.00 H new ATOM 0 HA SER A 26 7.282 4.442 -2.618 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.314 6.360 -0.452 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.793 5.423 -0.384 1.00 0.00 H new ATOM 0 HG SER A 26 8.155 7.581 -1.152 1.00 0.00 H new ATOM 353 N GLN A 27 4.639 4.078 -0.670 1.00 0.00 N ATOM 354 CA GLN A 27 3.890 3.107 0.120 1.00 0.00 C ATOM 355 C GLN A 27 3.587 1.857 -0.699 1.00 0.00 C ATOM 356 O GLN A 27 3.858 0.737 -0.264 1.00 0.00 O ATOM 357 CB GLN A 27 2.587 3.727 0.627 1.00 0.00 C ATOM 358 CG GLN A 27 2.796 4.957 1.495 1.00 0.00 C ATOM 359 CD GLN A 27 3.558 4.650 2.770 1.00 0.00 C ATOM 360 OE1 GLN A 27 4.699 4.190 2.728 1.00 0.00 O ATOM 361 NE2 GLN A 27 2.929 4.902 3.911 1.00 0.00 N ATOM 0 H GLN A 27 4.186 4.987 -0.761 1.00 0.00 H new ATOM 0 HA GLN A 27 4.504 2.820 0.974 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.966 3.997 -0.227 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.036 2.979 1.198 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.338 5.711 0.925 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.827 5.386 1.750 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.983 5.283 3.898 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.391 4.714 4.801 1.00 0.00 H new ATOM 370 N LEU A 28 3.025 2.055 -1.886 1.00 0.00 N ATOM 371 CA LEU A 28 2.684 0.943 -2.767 1.00 0.00 C ATOM 372 C LEU A 28 3.920 0.113 -3.099 1.00 0.00 C ATOM 373 O LEU A 28 3.917 -1.110 -2.954 1.00 0.00 O ATOM 374 CB LEU A 28 2.044 1.464 -4.055 1.00 0.00 C ATOM 375 CG LEU A 28 1.582 0.401 -5.052 1.00 0.00 C ATOM 376 CD1 LEU A 28 0.268 -0.218 -4.602 1.00 0.00 C ATOM 377 CD2 LEU A 28 1.442 1.000 -6.444 1.00 0.00 C ATOM 0 H LEU A 28 2.796 2.975 -2.261 1.00 0.00 H new ATOM 0 HA LEU A 28 1.970 0.305 -2.246 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.185 2.080 -3.787 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.760 2.116 -4.555 1.00 0.00 H new ATOM 0 HG LEU A 28 2.336 -0.385 -5.090 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.045 -0.972 -5.324 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.401 -0.684 -3.625 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.495 0.557 -4.534 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.112 0.229 -7.140 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.709 1.806 -6.421 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.405 1.395 -6.769 1.00 0.00 H new ATOM 389 N HIS A 29 4.977 0.787 -3.543 1.00 0.00 N ATOM 390 CA HIS A 29 6.222 0.112 -3.893 1.00 0.00 C ATOM 391 C HIS A 29 6.626 -0.880 -2.806 1.00 0.00 C ATOM 392 O HIS A 29 6.990 -2.020 -3.096 1.00 0.00 O ATOM 393 CB HIS A 29 7.338 1.134 -4.108 1.00 0.00 C ATOM 394 CG HIS A 29 7.217 1.892 -5.394 1.00 0.00 C ATOM 395 ND1 HIS A 29 8.067 2.919 -5.745 1.00 0.00 N ATOM 396 CD2 HIS A 29 6.339 1.766 -6.416 1.00 0.00 C ATOM 397 CE1 HIS A 29 7.717 3.393 -6.928 1.00 0.00 C ATOM 398 NE2 HIS A 29 6.671 2.710 -7.357 1.00 0.00 N ATOM 0 H HIS A 29 4.996 1.799 -3.669 1.00 0.00 H new ATOM 0 HA HIS A 29 6.060 -0.438 -4.820 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.337 1.841 -3.278 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.299 0.620 -4.088 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.528 1.055 -6.480 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.203 4.201 -7.454 1.00 0.00 H new ATOM 0 HE2 HIS A 29 6.188 2.859 -8.243 1.00 0.00 H new ATOM 406 N VAL A 30 6.561 -0.438 -1.554 1.00 0.00 N ATOM 407 CA VAL A 30 6.920 -1.286 -0.424 1.00 0.00 C ATOM 408 C VAL A 30 5.916 -2.420 -0.248 1.00 0.00 C ATOM 409 O VAL A 30 6.224 -3.448 0.357 1.00 0.00 O ATOM 410 CB VAL A 30 6.997 -0.476 0.884 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.468 -1.357 2.031 1.00 0.00 C ATOM 412 CG2 VAL A 30 7.915 0.725 0.712 1.00 0.00 C ATOM 0 H VAL A 30 6.263 0.503 -1.297 1.00 0.00 H new ATOM 0 HA VAL A 30 7.903 -1.704 -0.642 1.00 0.00 H new ATOM 0 HB VAL A 30 5.999 -0.111 1.125 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.516 -0.767 2.947 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.769 -2.182 2.167 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.457 -1.754 1.803 1.00 0.00 H new ATOM 0 HG21 VAL A 30 7.958 1.287 1.645 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.916 0.383 0.447 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.530 1.367 -0.080 1.00 0.00 H new ATOM 422 N HIS A 31 4.713 -2.227 -0.779 1.00 0.00 N ATOM 423 CA HIS A 31 3.663 -3.234 -0.682 1.00 0.00 C ATOM 424 C HIS A 31 3.812 -4.282 -1.781 1.00 0.00 C ATOM 425 O HIS A 31 3.627 -5.475 -1.542 1.00 0.00 O ATOM 426 CB HIS A 31 2.286 -2.576 -0.771 1.00 0.00 C ATOM 427 CG HIS A 31 1.188 -3.531 -1.126 1.00 0.00 C ATOM 428 ND1 HIS A 31 0.609 -4.386 -0.212 1.00 0.00 N ATOM 429 CD2 HIS A 31 0.562 -3.762 -2.304 1.00 0.00 C ATOM 430 CE1 HIS A 31 -0.325 -5.102 -0.813 1.00 0.00 C ATOM 431 NE2 HIS A 31 -0.374 -4.743 -2.083 1.00 0.00 N ATOM 0 H HIS A 31 4.441 -1.382 -1.281 1.00 0.00 H new ATOM 0 HA HIS A 31 3.758 -3.730 0.284 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.054 -2.107 0.185 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.320 -1.781 -1.516 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.862 -4.455 0.774 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.761 -3.267 -3.243 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.944 -5.853 -0.345 1.00 0.00 H new ATOM 439 N GLN A 32 4.145 -3.827 -2.984 1.00 0.00 N ATOM 440 CA GLN A 32 4.316 -4.726 -4.120 1.00 0.00 C ATOM 441 C GLN A 32 5.313 -5.832 -3.793 1.00 0.00 C ATOM 442 O GLN A 32 5.204 -6.948 -4.300 1.00 0.00 O ATOM 443 CB GLN A 32 4.787 -3.945 -5.348 1.00 0.00 C ATOM 444 CG GLN A 32 3.819 -2.858 -5.786 1.00 0.00 C ATOM 445 CD GLN A 32 4.149 -2.301 -7.157 1.00 0.00 C ATOM 446 OE1 GLN A 32 4.162 -3.030 -8.149 1.00 0.00 O ATOM 447 NE2 GLN A 32 4.416 -1.001 -7.220 1.00 0.00 N ATOM 0 H GLN A 32 4.302 -2.842 -3.198 1.00 0.00 H new ATOM 0 HA GLN A 32 3.351 -5.184 -4.338 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.755 -3.492 -5.131 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.938 -4.640 -6.174 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.806 -3.261 -5.796 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.833 -2.049 -5.056 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.394 -0.434 -6.372 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.643 -0.570 -8.116 1.00 0.00 H new ATOM 456 N GLN A 33 6.285 -5.514 -2.943 1.00 0.00 N ATOM 457 CA GLN A 33 7.302 -6.482 -2.550 1.00 0.00 C ATOM 458 C GLN A 33 6.724 -7.522 -1.596 1.00 0.00 C ATOM 459 O GLN A 33 7.271 -8.615 -1.448 1.00 0.00 O ATOM 460 CB GLN A 33 8.486 -5.771 -1.892 1.00 0.00 C ATOM 461 CG GLN A 33 8.093 -4.912 -0.700 1.00 0.00 C ATOM 462 CD GLN A 33 9.195 -4.815 0.337 1.00 0.00 C ATOM 463 OE1 GLN A 33 9.662 -5.828 0.860 1.00 0.00 O ATOM 464 NE2 GLN A 33 9.617 -3.593 0.640 1.00 0.00 N ATOM 0 H GLN A 33 6.389 -4.594 -2.514 1.00 0.00 H new ATOM 0 HA GLN A 33 7.648 -6.993 -3.449 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.213 -6.516 -1.569 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.981 -5.144 -2.634 1.00 0.00 H new ATOM 0 HG2 GLN A 33 7.836 -3.911 -1.047 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.198 -5.328 -0.236 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.202 -2.782 0.182 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.357 -3.466 1.331 1.00 0.00 H new ATOM 473 N ILE A 34 5.616 -7.174 -0.950 1.00 0.00 N ATOM 474 CA ILE A 34 4.964 -8.078 -0.011 1.00 0.00 C ATOM 475 C ILE A 34 4.531 -9.368 -0.700 1.00 0.00 C ATOM 476 O ILE A 34 4.504 -10.434 -0.084 1.00 0.00 O ATOM 477 CB ILE A 34 3.734 -7.420 0.642 1.00 0.00 C ATOM 478 CG1 ILE A 34 3.415 -8.096 1.977 1.00 0.00 C ATOM 479 CG2 ILE A 34 2.536 -7.491 -0.293 1.00 0.00 C ATOM 480 CD1 ILE A 34 2.612 -7.227 2.918 1.00 0.00 C ATOM 0 H ILE A 34 5.151 -6.273 -1.060 1.00 0.00 H new ATOM 0 HA ILE A 34 5.695 -8.310 0.763 1.00 0.00 H new ATOM 0 HB ILE A 34 3.960 -6.371 0.832 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.864 -9.017 1.786 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.348 -8.379 2.464 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.675 -7.022 0.183 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.767 -6.968 -1.221 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.306 -8.534 -0.512 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.423 -7.771 3.844 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.170 -6.317 3.139 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.663 -6.965 2.451 1.00 0.00 H new ATOM 492 N HIS A 35 4.193 -9.263 -1.981 1.00 0.00 N ATOM 493 CA HIS A 35 3.763 -10.422 -2.755 1.00 0.00 C ATOM 494 C HIS A 35 4.965 -11.202 -3.279 1.00 0.00 C ATOM 495 O HIS A 35 5.075 -12.411 -3.069 1.00 0.00 O ATOM 496 CB HIS A 35 2.878 -9.983 -3.922 1.00 0.00 C ATOM 497 CG HIS A 35 1.741 -9.099 -3.511 1.00 0.00 C ATOM 498 ND1 HIS A 35 0.657 -9.553 -2.790 1.00 0.00 N ATOM 499 CD2 HIS A 35 1.524 -7.779 -3.723 1.00 0.00 C ATOM 500 CE1 HIS A 35 -0.178 -8.552 -2.578 1.00 0.00 C ATOM 501 NE2 HIS A 35 0.325 -7.464 -3.133 1.00 0.00 N ATOM 0 H HIS A 35 4.208 -8.388 -2.505 1.00 0.00 H new ATOM 0 HA HIS A 35 3.188 -11.073 -2.097 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.491 -9.457 -4.654 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.479 -10.868 -4.418 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.173 -7.101 -4.257 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.114 -8.613 -2.042 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.107 -6.540 -3.125 1.00 0.00 H new