USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 172 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 15 CYS SG : rot -160:sc= -0.243 USER MOD Set 1.2: A 18 CYS SG : rot 161:sc= -0.975 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.948 K(o=-2.2,f=-6.2!) USER MOD Set 2.1: A 24 THR OG1 : rot -100:sc= -1.36 USER MOD Set 2.2: A 27 ASN : amide:sc= -1.27 K(o=-2.6,f=-0.44) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.154 X(o=-0.15,f=-0.56) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 25 LYS NZ :NH3+ 149:sc= -0.214 (180deg=-1.08) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.713 X(o=-0.71,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.248 -11.000 0.098 1.00 0.00 N ATOM 103 CA LYS A 11 -5.607 -9.597 -0.069 1.00 0.00 C ATOM 104 C LYS A 11 -5.196 -9.091 -1.449 1.00 0.00 C ATOM 105 O LYS A 11 -4.165 -9.480 -1.998 1.00 0.00 O ATOM 106 CB LYS A 11 -4.942 -8.747 1.016 1.00 0.00 C ATOM 107 CG LYS A 11 -5.744 -8.669 2.304 1.00 0.00 C ATOM 108 CD LYS A 11 -5.651 -9.961 3.097 1.00 0.00 C ATOM 109 CE LYS A 11 -6.795 -10.089 4.091 1.00 0.00 C ATOM 110 NZ LYS A 11 -7.974 -10.775 3.495 1.00 0.00 N ATOM 0 HA LYS A 11 -6.690 -9.511 0.023 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.957 -9.159 1.236 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.788 -7.739 0.632 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.379 -7.841 2.912 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.788 -8.458 2.072 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.665 -10.810 2.414 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.700 -9.995 3.629 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.456 -10.644 4.965 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.088 -9.098 4.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.732 -10.842 4.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.314 -10.232 2.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.701 -11.731 3.188 1.00 0.00 H new ATOM 124 N PRO A 12 -6.020 -8.202 -2.023 1.00 0.00 N ATOM 125 CA PRO A 12 -5.762 -7.622 -3.344 1.00 0.00 C ATOM 126 C PRO A 12 -4.575 -6.665 -3.336 1.00 0.00 C ATOM 127 O PRO A 12 -3.898 -6.490 -4.349 1.00 0.00 O ATOM 128 CB PRO A 12 -7.056 -6.867 -3.659 1.00 0.00 C ATOM 129 CG PRO A 12 -7.643 -6.550 -2.327 1.00 0.00 C ATOM 130 CD PRO A 12 -7.266 -7.693 -1.426 1.00 0.00 C ATOM 0 HA PRO A 12 -5.507 -8.384 -4.080 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.856 -5.960 -4.230 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.735 -7.476 -4.256 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.254 -5.606 -1.944 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.726 -6.446 -2.393 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.113 -7.361 -0.399 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.042 -8.458 -1.402 1.00 0.00 H new ATOM 138 N PHE A 13 -4.328 -6.047 -2.185 1.00 0.00 N ATOM 139 CA PHE A 13 -3.222 -5.106 -2.045 1.00 0.00 C ATOM 140 C PHE A 13 -2.249 -5.567 -0.964 1.00 0.00 C ATOM 141 O PHE A 13 -2.647 -5.829 0.171 1.00 0.00 O ATOM 142 CB PHE A 13 -3.751 -3.711 -1.710 1.00 0.00 C ATOM 143 CG PHE A 13 -4.875 -3.265 -2.602 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.613 -2.710 -3.844 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.193 -3.401 -2.197 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.644 -2.299 -4.667 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.229 -2.993 -3.017 1.00 0.00 C ATOM 148 CZ PHE A 13 -6.954 -2.440 -4.252 1.00 0.00 C ATOM 0 H PHE A 13 -4.878 -6.181 -1.337 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.689 -5.066 -2.995 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.093 -3.700 -0.675 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.933 -2.994 -1.783 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.591 -2.597 -4.173 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.414 -3.830 -1.231 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.426 -1.868 -5.633 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.253 -3.107 -2.692 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.762 -2.118 -4.892 1.00 0.00 H new ATOM 158 N GLU A 14 -0.974 -5.664 -1.325 1.00 0.00 N ATOM 159 CA GLU A 14 0.055 -6.095 -0.386 1.00 0.00 C ATOM 160 C GLU A 14 1.323 -5.262 -0.549 1.00 0.00 C ATOM 161 O GLU A 14 1.770 -5.002 -1.667 1.00 0.00 O ATOM 162 CB GLU A 14 0.376 -7.577 -0.591 1.00 0.00 C ATOM 163 CG GLU A 14 1.202 -8.182 0.531 1.00 0.00 C ATOM 164 CD GLU A 14 1.556 -9.635 0.278 1.00 0.00 C ATOM 165 OE1 GLU A 14 0.626 -10.444 0.074 1.00 0.00 O ATOM 166 OE2 GLU A 14 2.760 -9.963 0.284 1.00 0.00 O ATOM 0 H GLU A 14 -0.629 -5.450 -2.261 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.328 -5.950 0.624 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.557 -8.133 -0.684 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.913 -7.697 -1.532 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.118 -7.605 0.654 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.649 -8.105 1.467 1.00 0.00 H new ATOM 173 N CYS A 15 1.898 -4.846 0.574 1.00 0.00 N ATOM 174 CA CYS A 15 3.114 -4.041 0.559 1.00 0.00 C ATOM 175 C CYS A 15 4.227 -4.751 -0.207 1.00 0.00 C ATOM 176 O CYS A 15 4.047 -5.870 -0.689 1.00 0.00 O ATOM 177 CB CYS A 15 3.572 -3.745 1.988 1.00 0.00 C ATOM 178 SG CYS A 15 4.456 -2.162 2.172 1.00 0.00 S ATOM 0 H CYS A 15 1.541 -5.053 1.507 1.00 0.00 H new ATOM 0 HA CYS A 15 2.892 -3.101 0.054 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.701 -3.741 2.644 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.221 -4.553 2.325 1.00 0.00 H new ATOM 0 HG CYS A 15 5.157 -2.181 3.267 1.00 0.00 H new ATOM 183 N SER A 16 5.376 -4.094 -0.315 1.00 0.00 N ATOM 184 CA SER A 16 6.518 -4.660 -1.024 1.00 0.00 C ATOM 185 C SER A 16 7.742 -4.729 -0.117 1.00 0.00 C ATOM 186 O SER A 16 8.661 -5.512 -0.356 1.00 0.00 O ATOM 187 CB SER A 16 6.836 -3.826 -2.267 1.00 0.00 C ATOM 188 OG SER A 16 7.987 -4.321 -2.931 1.00 0.00 O ATOM 0 H SER A 16 5.542 -3.168 0.080 1.00 0.00 H new ATOM 0 HA SER A 16 6.258 -5.673 -1.331 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.985 -3.842 -2.947 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.996 -2.787 -1.981 1.00 0.00 H new ATOM 0 HG SER A 16 8.169 -3.773 -3.723 1.00 0.00 H new ATOM 194 N GLU A 17 7.746 -3.904 0.926 1.00 0.00 N ATOM 195 CA GLU A 17 8.857 -3.871 1.869 1.00 0.00 C ATOM 196 C GLU A 17 8.628 -4.853 3.015 1.00 0.00 C ATOM 197 O GLU A 17 9.402 -5.790 3.210 1.00 0.00 O ATOM 198 CB GLU A 17 9.043 -2.457 2.423 1.00 0.00 C ATOM 199 CG GLU A 17 9.908 -1.568 1.545 1.00 0.00 C ATOM 200 CD GLU A 17 9.285 -1.305 0.188 1.00 0.00 C ATOM 201 OE1 GLU A 17 9.293 -2.224 -0.657 1.00 0.00 O ATOM 202 OE2 GLU A 17 8.788 -0.179 -0.027 1.00 0.00 O ATOM 0 H GLU A 17 6.992 -3.250 1.139 1.00 0.00 H new ATOM 0 HA GLU A 17 9.761 -4.166 1.336 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.065 -1.992 2.544 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.491 -2.520 3.415 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.079 -0.619 2.052 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.883 -2.036 1.409 1.00 0.00 H new ATOM 209 N CYS A 18 7.558 -4.630 3.771 1.00 0.00 N ATOM 210 CA CYS A 18 7.225 -5.492 4.899 1.00 0.00 C ATOM 211 C CYS A 18 6.270 -6.603 4.471 1.00 0.00 C ATOM 212 O CYS A 18 6.040 -7.557 5.213 1.00 0.00 O ATOM 213 CB CYS A 18 6.597 -4.672 6.027 1.00 0.00 C ATOM 214 SG CYS A 18 4.976 -3.952 5.610 1.00 0.00 S ATOM 0 H CYS A 18 6.906 -3.859 3.623 1.00 0.00 H new ATOM 0 HA CYS A 18 8.147 -5.948 5.260 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.485 -5.308 6.905 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.280 -3.868 6.301 1.00 0.00 H new ATOM 0 HG CYS A 18 4.348 -3.634 6.703 1.00 0.00 H new ATOM 219 N GLN A 19 5.719 -6.471 3.268 1.00 0.00 N ATOM 220 CA GLN A 19 4.789 -7.463 2.742 1.00 0.00 C ATOM 221 C GLN A 19 3.515 -7.514 3.579 1.00 0.00 C ATOM 222 O GLN A 19 2.970 -8.588 3.836 1.00 0.00 O ATOM 223 CB GLN A 19 5.447 -8.844 2.710 1.00 0.00 C ATOM 224 CG GLN A 19 6.710 -8.896 1.866 1.00 0.00 C ATOM 225 CD GLN A 19 6.432 -8.708 0.387 1.00 0.00 C ATOM 226 OE1 GLN A 19 6.969 -7.799 -0.246 1.00 0.00 O ATOM 227 NE2 GLN A 19 5.589 -9.569 -0.171 1.00 0.00 N ATOM 0 H GLN A 19 5.901 -5.688 2.640 1.00 0.00 H new ATOM 0 HA GLN A 19 4.523 -7.171 1.726 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.688 -9.146 3.729 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.731 -9.570 2.323 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.400 -8.122 2.203 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.206 -9.854 2.020 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.167 -10.307 0.392 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.364 -9.492 -1.163 1.00 0.00 H new ATOM 236 N LYS A 20 3.045 -6.346 4.003 1.00 0.00 N ATOM 237 CA LYS A 20 1.835 -6.255 4.811 1.00 0.00 C ATOM 238 C LYS A 20 0.589 -6.343 3.936 1.00 0.00 C ATOM 239 O LYS A 20 0.587 -5.884 2.795 1.00 0.00 O ATOM 240 CB LYS A 20 1.823 -4.946 5.604 1.00 0.00 C ATOM 241 CG LYS A 20 0.559 -4.742 6.422 1.00 0.00 C ATOM 242 CD LYS A 20 0.701 -5.318 7.821 1.00 0.00 C ATOM 243 CE LYS A 20 0.229 -6.763 7.879 1.00 0.00 C ATOM 244 NZ LYS A 20 0.344 -7.329 9.252 1.00 0.00 N ATOM 0 H LYS A 20 3.484 -5.448 3.800 1.00 0.00 H new ATOM 0 HA LYS A 20 1.829 -7.094 5.507 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.685 -4.927 6.271 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.937 -4.111 4.913 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.334 -3.677 6.487 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.283 -5.215 5.917 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.743 -5.262 8.135 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.124 -4.717 8.524 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.808 -6.820 7.548 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.818 -7.365 7.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.013 -8.315 9.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.337 -7.298 9.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.238 -6.770 9.908 1.00 0.00 H new ATOM 258 N ALA A 21 -0.470 -6.936 4.479 1.00 0.00 N ATOM 259 CA ALA A 21 -1.723 -7.081 3.749 1.00 0.00 C ATOM 260 C ALA A 21 -2.634 -5.880 3.979 1.00 0.00 C ATOM 261 O ALA A 21 -2.681 -5.324 5.077 1.00 0.00 O ATOM 262 CB ALA A 21 -2.427 -8.366 4.158 1.00 0.00 C ATOM 0 H ALA A 21 -0.484 -7.324 5.422 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.491 -7.130 2.685 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.361 -8.461 3.605 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.786 -9.219 3.936 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.639 -8.340 5.227 1.00 0.00 H new ATOM 268 N PHE A 22 -3.357 -5.483 2.937 1.00 0.00 N ATOM 269 CA PHE A 22 -4.266 -4.347 3.025 1.00 0.00 C ATOM 270 C PHE A 22 -5.584 -4.649 2.318 1.00 0.00 C ATOM 271 O PHE A 22 -5.751 -5.710 1.719 1.00 0.00 O ATOM 272 CB PHE A 22 -3.620 -3.101 2.414 1.00 0.00 C ATOM 273 CG PHE A 22 -2.521 -2.521 3.257 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.803 -1.579 4.233 1.00 0.00 C ATOM 275 CD2 PHE A 22 -1.206 -2.918 3.074 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.794 -1.043 5.011 1.00 0.00 C ATOM 277 CE2 PHE A 22 -0.193 -2.386 3.849 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.487 -1.447 4.818 1.00 0.00 C ATOM 0 H PHE A 22 -3.331 -5.932 2.021 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.474 -4.161 4.079 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.219 -3.354 1.432 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.387 -2.342 2.259 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.823 -1.260 4.388 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.970 -3.651 2.317 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.027 -0.309 5.769 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.828 -2.704 3.697 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.303 -1.029 5.424 1.00 0.00 H new ATOM 288 N ASN A 23 -6.519 -3.706 2.393 1.00 0.00 N ATOM 289 CA ASN A 23 -7.823 -3.871 1.762 1.00 0.00 C ATOM 290 C ASN A 23 -7.965 -2.946 0.557 1.00 0.00 C ATOM 291 O ASN A 23 -8.423 -3.361 -0.508 1.00 0.00 O ATOM 292 CB ASN A 23 -8.940 -3.589 2.769 1.00 0.00 C ATOM 293 CG ASN A 23 -10.310 -3.947 2.229 1.00 0.00 C ATOM 294 OD1 ASN A 23 -11.129 -3.071 1.950 1.00 0.00 O ATOM 295 ND2 ASN A 23 -10.567 -5.241 2.078 1.00 0.00 N ATOM 0 H ASN A 23 -6.397 -2.820 2.884 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.904 -4.902 1.418 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.753 -4.154 3.682 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.924 -2.533 3.039 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.473 -5.543 1.718 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -9.859 -5.933 2.322 1.00 0.00 H new ATOM 302 N THR A 24 -7.567 -1.690 0.731 1.00 0.00 N ATOM 303 CA THR A 24 -7.649 -0.706 -0.341 1.00 0.00 C ATOM 304 C THR A 24 -6.265 -0.198 -0.729 1.00 0.00 C ATOM 305 O THR A 24 -5.314 -0.305 0.045 1.00 0.00 O ATOM 306 CB THR A 24 -8.528 0.493 0.063 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.018 1.093 1.259 1.00 0.00 O ATOM 308 CG2 THR A 24 -9.969 0.057 0.283 1.00 0.00 C ATOM 0 H THR A 24 -7.184 -1.330 1.605 1.00 0.00 H new ATOM 0 HA THR A 24 -8.102 -1.208 -1.196 1.00 0.00 H new ATOM 0 HB THR A 24 -8.505 1.222 -0.747 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.544 0.788 2.028 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.571 0.920 0.567 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.364 -0.373 -0.638 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.006 -0.689 1.077 1.00 0.00 H new ATOM 316 N LYS A 25 -6.159 0.355 -1.932 1.00 0.00 N ATOM 317 CA LYS A 25 -4.892 0.882 -2.424 1.00 0.00 C ATOM 318 C LYS A 25 -4.472 2.116 -1.632 1.00 0.00 C ATOM 319 O LYS A 25 -3.412 2.133 -1.006 1.00 0.00 O ATOM 320 CB LYS A 25 -5.002 1.230 -3.910 1.00 0.00 C ATOM 321 CG LYS A 25 -3.731 1.822 -4.492 1.00 0.00 C ATOM 322 CD LYS A 25 -2.825 0.745 -5.066 1.00 0.00 C ATOM 323 CE LYS A 25 -1.884 0.187 -4.009 1.00 0.00 C ATOM 324 NZ LYS A 25 -0.855 -0.711 -4.601 1.00 0.00 N ATOM 0 H LYS A 25 -6.937 0.450 -2.585 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.132 0.112 -2.293 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.262 0.330 -4.467 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.819 1.938 -4.049 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.987 2.538 -5.273 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.197 2.373 -3.717 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.432 -0.062 -5.477 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.244 1.158 -5.890 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.393 1.010 -3.490 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.460 -0.362 -3.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.019 -0.654 -4.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.205 -1.690 -4.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.659 -0.417 -5.579 1.00 0.00 H new ATOM 338 N SER A 26 -5.310 3.147 -1.664 1.00 0.00 N ATOM 339 CA SER A 26 -5.024 4.387 -0.950 1.00 0.00 C ATOM 340 C SER A 26 -4.402 4.098 0.412 1.00 0.00 C ATOM 341 O SER A 26 -3.454 4.764 0.828 1.00 0.00 O ATOM 342 CB SER A 26 -6.304 5.207 -0.776 1.00 0.00 C ATOM 343 OG SER A 26 -6.703 5.795 -2.002 1.00 0.00 O ATOM 0 H SER A 26 -6.192 3.149 -2.176 1.00 0.00 H new ATOM 0 HA SER A 26 -4.311 4.962 -1.541 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.102 4.567 -0.400 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.142 5.986 -0.031 1.00 0.00 H new ATOM 0 HG SER A 26 -7.524 6.312 -1.865 1.00 0.00 H new ATOM 349 N ASN A 27 -4.943 3.100 1.104 1.00 0.00 N ATOM 350 CA ASN A 27 -4.442 2.723 2.420 1.00 0.00 C ATOM 351 C ASN A 27 -2.990 2.261 2.338 1.00 0.00 C ATOM 352 O ASN A 27 -2.132 2.742 3.079 1.00 0.00 O ATOM 353 CB ASN A 27 -5.308 1.613 3.019 1.00 0.00 C ATOM 354 CG ASN A 27 -6.505 2.158 3.775 1.00 0.00 C ATOM 355 OD1 ASN A 27 -6.615 1.991 4.990 1.00 0.00 O ATOM 356 ND2 ASN A 27 -7.409 2.815 3.057 1.00 0.00 N ATOM 0 H ASN A 27 -5.728 2.538 0.775 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.490 3.601 3.064 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.654 0.955 2.221 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.702 1.006 3.692 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.235 3.205 3.511 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.277 2.930 2.052 1.00 0.00 H new ATOM 363 N LEU A 28 -2.722 1.327 1.433 1.00 0.00 N ATOM 364 CA LEU A 28 -1.374 0.800 1.253 1.00 0.00 C ATOM 365 C LEU A 28 -0.412 1.902 0.821 1.00 0.00 C ATOM 366 O LEU A 28 0.700 2.007 1.339 1.00 0.00 O ATOM 367 CB LEU A 28 -1.379 -0.324 0.215 1.00 0.00 C ATOM 368 CG LEU A 28 -0.007 -0.844 -0.217 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.757 -1.390 0.978 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.156 -1.913 -1.291 1.00 0.00 C ATOM 0 H LEU A 28 -3.421 0.919 0.812 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.035 0.402 2.209 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.952 -1.160 0.616 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.907 0.029 -0.671 1.00 0.00 H new ATOM 0 HG LEU A 28 0.560 -0.013 -0.636 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.731 -1.755 0.651 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.895 -0.598 1.714 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.194 -2.209 1.427 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.830 -2.272 -1.587 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.742 -2.744 -0.898 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.663 -1.489 -2.158 1.00 0.00 H new ATOM 382 N ILE A 29 -0.849 2.723 -0.128 1.00 0.00 N ATOM 383 CA ILE A 29 -0.027 3.820 -0.626 1.00 0.00 C ATOM 384 C ILE A 29 0.519 4.662 0.521 1.00 0.00 C ATOM 385 O ILE A 29 1.718 4.936 0.588 1.00 0.00 O ATOM 386 CB ILE A 29 -0.822 4.728 -1.583 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.206 3.961 -2.850 1.00 0.00 C ATOM 388 CG2 ILE A 29 -0.010 5.967 -1.933 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.220 4.682 -3.709 1.00 0.00 C ATOM 0 H ILE A 29 -1.767 2.650 -0.567 1.00 0.00 H new ATOM 0 HA ILE A 29 0.804 3.371 -1.170 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.737 5.045 -1.083 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.308 3.777 -3.440 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.607 2.988 -2.568 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.585 6.599 -2.610 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.217 6.522 -1.023 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.920 5.668 -2.417 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.445 4.080 -4.589 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.133 4.843 -3.136 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.814 5.644 -4.021 1.00 0.00 H new ATOM 401 N VAL A 30 -0.368 5.070 1.423 1.00 0.00 N ATOM 402 CA VAL A 30 0.026 5.879 2.570 1.00 0.00 C ATOM 403 C VAL A 30 0.995 5.122 3.471 1.00 0.00 C ATOM 404 O VAL A 30 1.762 5.725 4.223 1.00 0.00 O ATOM 405 CB VAL A 30 -1.198 6.310 3.400 1.00 0.00 C ATOM 406 CG1 VAL A 30 -0.760 7.050 4.654 1.00 0.00 C ATOM 407 CG2 VAL A 30 -2.132 7.171 2.562 1.00 0.00 C ATOM 0 H VAL A 30 -1.364 4.854 1.382 1.00 0.00 H new ATOM 0 HA VAL A 30 0.520 6.767 2.175 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.741 5.416 3.706 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.639 7.346 5.227 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.134 6.397 5.262 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.193 7.938 4.373 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.992 7.467 3.163 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.601 8.061 2.225 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.473 6.602 1.697 1.00 0.00 H new ATOM 417 N HIS A 31 0.955 3.795 3.390 1.00 0.00 N ATOM 418 CA HIS A 31 1.831 2.954 4.198 1.00 0.00 C ATOM 419 C HIS A 31 3.118 2.628 3.445 1.00 0.00 C ATOM 420 O HIS A 31 4.115 2.231 4.046 1.00 0.00 O ATOM 421 CB HIS A 31 1.114 1.661 4.588 1.00 0.00 C ATOM 422 CG HIS A 31 2.024 0.622 5.167 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.228 0.472 6.523 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.785 -0.322 4.567 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.077 -0.519 6.731 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.430 -1.018 5.560 1.00 0.00 N ATOM 0 H HIS A 31 0.326 3.280 2.774 1.00 0.00 H new ATOM 0 HA HIS A 31 2.089 3.505 5.102 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.333 1.893 5.313 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.620 1.250 3.708 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.870 -0.496 3.504 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.423 -0.863 7.695 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.076 -1.794 5.417 1.00 0.00 H new ATOM 434 N GLN A 32 3.086 2.800 2.127 1.00 0.00 N ATOM 435 CA GLN A 32 4.249 2.522 1.293 1.00 0.00 C ATOM 436 C GLN A 32 5.154 3.746 1.196 1.00 0.00 C ATOM 437 O GLN A 32 6.372 3.621 1.074 1.00 0.00 O ATOM 438 CB GLN A 32 3.808 2.088 -0.106 1.00 0.00 C ATOM 439 CG GLN A 32 3.598 0.588 -0.239 1.00 0.00 C ATOM 440 CD GLN A 32 3.840 0.088 -1.650 1.00 0.00 C ATOM 441 OE1 GLN A 32 3.962 0.876 -2.587 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.909 -1.229 -1.807 1.00 0.00 N ATOM 0 H GLN A 32 2.268 3.130 1.615 1.00 0.00 H new ATOM 0 HA GLN A 32 4.812 1.712 1.757 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.880 2.600 -0.361 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.558 2.407 -0.830 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.268 0.069 0.446 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.580 0.339 0.061 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.802 -1.845 -1.001 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.069 -1.624 -2.733 1.00 0.00 H new