USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 196 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 18 LYS NZ :NH3+ -160:sc= 1.26 (180deg=1.05) USER MOD Set 1.2: A 20 TYR OH : rot -13:sc= 1.16 USER MOD Single : A 15 LYS NZ :NH3+ 174:sc= 0.38 (180deg=0.373) USER MOD Single : A 19 THR OG1 : rot 166:sc= 0.93 USER MOD Single : A 21 SER OG : rot 180:sc= -0.166 USER MOD Single : A 22 ASN : amide:sc= -0.754 K(o=-0.75,f=-7.8!) USER MOD Single : A 24 CYS SG : rot -94:sc= 0.102 USER MOD Single : A 27 ASN :FLIP amide:sc= -0.0238 F(o=-0.78,f=-0.024) USER MOD Single : A 35 HIS :FLIP no HE2:sc= 0.0691 F(o=-0.56,f=0.069) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 10 -3.048 -6.714 -0.648 1.00 25.00 N ATOM 132 CA ASP A 10 -2.221 -6.253 -1.751 1.00 25.00 C ATOM 133 C ASP A 10 -0.976 -5.606 -1.172 1.00 25.00 C ATOM 134 O ASP A 10 -0.862 -4.374 -1.165 1.00 25.00 O ATOM 135 CB ASP A 10 -3.023 -5.234 -2.571 1.00 25.00 C ATOM 136 CG ASP A 10 -2.334 -4.839 -3.850 1.00 25.00 C ATOM 137 OD1 ASP A 10 -1.271 -5.519 -4.109 1.00 25.00 O ATOM 138 OD2 ASP A 10 -2.739 -3.977 -4.576 1.00 25.00 O ATOM 0 HA ASP A 10 -1.931 -7.080 -2.399 1.00 25.00 H new ATOM 0 HB2 ASP A 10 -4.001 -5.653 -2.806 1.00 25.00 H new ATOM 0 HB3 ASP A 10 -3.195 -4.343 -1.967 1.00 25.00 H new ATOM 143 N PRO A 11 -0.046 -6.419 -0.641 1.00 25.00 N ATOM 144 CA PRO A 11 1.100 -5.786 0.005 1.00 25.00 C ATOM 145 C PRO A 11 1.963 -5.017 -0.962 1.00 25.00 C ATOM 146 O PRO A 11 2.335 -5.505 -2.031 1.00 25.00 O ATOM 147 CB PRO A 11 1.850 -6.963 0.628 1.00 25.00 C ATOM 148 CG PRO A 11 1.427 -8.152 -0.160 1.00 25.00 C ATOM 149 CD PRO A 11 -0.003 -7.883 -0.500 1.00 25.00 C ATOM 0 HA PRO A 11 0.799 -5.036 0.737 1.00 25.00 H new ATOM 0 HB2 PRO A 11 2.929 -6.817 0.573 1.00 25.00 H new ATOM 0 HB3 PRO A 11 1.597 -7.078 1.682 1.00 25.00 H new ATOM 0 HG2 PRO A 11 2.034 -8.270 -1.058 1.00 25.00 H new ATOM 0 HG3 PRO A 11 1.532 -9.070 0.418 1.00 25.00 H new ATOM 0 HD2 PRO A 11 -0.299 -8.385 -1.421 1.00 25.00 H new ATOM 0 HD3 PRO A 11 -0.676 -8.232 0.284 1.00 25.00 H new ATOM 157 N VAL A 12 2.248 -3.789 -0.578 1.00 25.00 N ATOM 158 CA VAL A 12 3.061 -2.881 -1.363 1.00 25.00 C ATOM 159 C VAL A 12 3.919 -2.153 -0.352 1.00 25.00 C ATOM 160 O VAL A 12 3.604 -2.151 0.841 1.00 25.00 O ATOM 161 CB VAL A 12 2.189 -1.870 -2.174 1.00 25.00 C ATOM 162 CG1 VAL A 12 1.419 -2.593 -3.288 1.00 25.00 C ATOM 163 CG2 VAL A 12 1.196 -1.137 -1.262 1.00 25.00 C ATOM 0 H VAL A 12 1.917 -3.388 0.300 1.00 25.00 H new ATOM 0 HA VAL A 12 3.653 -3.419 -2.103 1.00 25.00 H new ATOM 0 HB VAL A 12 2.864 -1.138 -2.617 1.00 25.00 H new ATOM 0 HG11 VAL A 12 0.817 -1.872 -3.842 1.00 25.00 H new ATOM 0 HG12 VAL A 12 2.125 -3.073 -3.966 1.00 25.00 H new ATOM 0 HG13 VAL A 12 0.767 -3.348 -2.849 1.00 25.00 H new ATOM 0 HG21 VAL A 12 0.603 -0.440 -1.855 1.00 25.00 H new ATOM 0 HG22 VAL A 12 0.535 -1.862 -0.786 1.00 25.00 H new ATOM 0 HG23 VAL A 12 1.743 -0.587 -0.496 1.00 25.00 H new ATOM 173 N CYS A 13 4.992 -1.537 -0.806 1.00 25.00 N ATOM 174 CA CYS A 13 5.890 -0.825 0.086 1.00 25.00 C ATOM 175 C CYS A 13 6.207 0.532 -0.523 1.00 25.00 C ATOM 176 O CYS A 13 6.536 0.632 -1.716 1.00 25.00 O ATOM 177 CB CYS A 13 7.144 -1.657 0.292 1.00 25.00 C ATOM 178 SG CYS A 13 8.369 -0.921 1.408 1.00 25.00 S ATOM 0 H CYS A 13 5.265 -1.514 -1.789 1.00 25.00 H new ATOM 0 HA CYS A 13 5.429 -0.663 1.061 1.00 25.00 H new ATOM 0 HB2 CYS A 13 6.856 -2.632 0.684 1.00 25.00 H new ATOM 0 HB3 CYS A 13 7.613 -1.829 -0.677 1.00 25.00 H new ATOM 183 N GLY A 14 6.043 1.579 0.268 1.00 25.00 N ATOM 184 CA GLY A 14 6.195 2.932 -0.237 1.00 25.00 C ATOM 185 C GLY A 14 7.631 3.408 -0.312 1.00 25.00 C ATOM 186 O GLY A 14 8.567 2.695 0.047 1.00 25.00 O ATOM 0 H GLY A 14 5.806 1.518 1.258 1.00 25.00 H new ATOM 0 HA2 GLY A 14 5.753 2.989 -1.232 1.00 25.00 H new ATOM 0 HA3 GLY A 14 5.631 3.612 0.402 1.00 25.00 H new ATOM 190 N LYS A 15 7.801 4.644 -0.764 1.00 25.00 N ATOM 191 CA LYS A 15 9.121 5.293 -0.825 1.00 25.00 C ATOM 192 C LYS A 15 9.609 5.640 0.576 1.00 25.00 C ATOM 193 O LYS A 15 10.770 5.943 0.782 1.00 25.00 O ATOM 194 CB LYS A 15 9.052 6.560 -1.687 1.00 25.00 C ATOM 195 CG LYS A 15 8.949 6.258 -3.178 1.00 25.00 C ATOM 196 CD LYS A 15 8.918 7.523 -4.017 1.00 25.00 C ATOM 197 CE LYS A 15 9.051 7.194 -5.509 1.00 25.00 C ATOM 198 NZ LYS A 15 7.887 6.401 -6.049 1.00 25.00 N ATOM 0 H LYS A 15 7.036 5.230 -1.099 1.00 25.00 H new ATOM 0 HA LYS A 15 9.827 4.597 -1.278 1.00 25.00 H new ATOM 0 HB2 LYS A 15 8.191 7.155 -1.382 1.00 25.00 H new ATOM 0 HB3 LYS A 15 9.939 7.166 -1.505 1.00 25.00 H new ATOM 0 HG2 LYS A 15 9.796 5.643 -3.482 1.00 25.00 H new ATOM 0 HG3 LYS A 15 8.047 5.676 -3.368 1.00 25.00 H new ATOM 0 HD2 LYS A 15 7.985 8.058 -3.840 1.00 25.00 H new ATOM 0 HD3 LYS A 15 9.728 8.186 -3.713 1.00 25.00 H new ATOM 0 HE2 LYS A 15 9.142 8.123 -6.072 1.00 25.00 H new ATOM 0 HE3 LYS A 15 9.971 6.632 -5.670 1.00 25.00 H new ATOM 0 HZ1 LYS A 15 7.985 6.298 -7.079 1.00 25.00 H new ATOM 0 HZ2 LYS A 15 7.873 5.460 -5.607 1.00 25.00 H new ATOM 0 HZ3 LYS A 15 6.999 6.898 -5.834 1.00 25.00 H new ATOM 212 N ASP A 16 8.704 5.543 1.535 1.00 25.00 N ATOM 213 CA ASP A 16 9.004 5.750 2.951 1.00 25.00 C ATOM 214 C ASP A 16 9.485 4.450 3.597 1.00 25.00 C ATOM 215 O ASP A 16 9.749 4.405 4.793 1.00 25.00 O ATOM 216 CB ASP A 16 7.751 6.250 3.686 1.00 25.00 C ATOM 217 CG ASP A 16 6.610 5.224 3.695 1.00 25.00 C ATOM 218 OD1 ASP A 16 6.614 4.267 2.886 1.00 25.00 O ATOM 219 OD2 ASP A 16 5.670 5.415 4.487 1.00 25.00 O ATOM 0 H ASP A 16 7.726 5.316 1.355 1.00 25.00 H new ATOM 0 HA ASP A 16 9.795 6.496 3.027 1.00 25.00 H new ATOM 0 HB2 ASP A 16 8.015 6.500 4.714 1.00 25.00 H new ATOM 0 HB3 ASP A 16 7.402 7.169 3.214 1.00 25.00 H new ATOM 224 N GLY A 17 9.568 3.390 2.802 1.00 25.00 N ATOM 225 CA GLY A 17 10.044 2.107 3.290 1.00 25.00 C ATOM 226 C GLY A 17 9.022 1.313 4.078 1.00 25.00 C ATOM 227 O GLY A 17 9.312 0.203 4.516 1.00 25.00 O ATOM 0 H GLY A 17 9.311 3.397 1.815 1.00 25.00 H new ATOM 0 HA2 GLY A 17 10.372 1.509 2.440 1.00 25.00 H new ATOM 0 HA3 GLY A 17 10.918 2.274 3.919 1.00 25.00 H new ATOM 231 N LYS A 18 7.830 1.856 4.283 1.00 25.00 N ATOM 232 CA LYS A 18 6.824 1.157 5.081 1.00 25.00 C ATOM 233 C LYS A 18 5.977 0.238 4.226 1.00 25.00 C ATOM 234 O LYS A 18 5.578 0.585 3.111 1.00 25.00 O ATOM 235 CB LYS A 18 5.919 2.141 5.824 1.00 25.00 C ATOM 236 CG LYS A 18 6.671 3.016 6.829 1.00 25.00 C ATOM 237 CD LYS A 18 5.791 3.407 8.030 1.00 25.00 C ATOM 238 CE LYS A 18 4.592 4.290 7.658 1.00 25.00 C ATOM 239 NZ LYS A 18 5.006 5.643 7.161 1.00 25.00 N ATOM 0 H LYS A 18 7.536 2.762 3.917 1.00 25.00 H new ATOM 0 HA LYS A 18 7.365 0.555 5.811 1.00 25.00 H new ATOM 0 HB2 LYS A 18 5.418 2.782 5.098 1.00 25.00 H new ATOM 0 HB3 LYS A 18 5.142 1.584 6.348 1.00 25.00 H new ATOM 0 HG2 LYS A 18 7.553 2.483 7.185 1.00 25.00 H new ATOM 0 HG3 LYS A 18 7.024 3.918 6.330 1.00 25.00 H new ATOM 0 HD2 LYS A 18 5.427 2.500 8.512 1.00 25.00 H new ATOM 0 HD3 LYS A 18 6.404 3.933 8.762 1.00 25.00 H new ATOM 0 HE2 LYS A 18 4.001 3.790 6.891 1.00 25.00 H new ATOM 0 HE3 LYS A 18 3.948 4.408 8.529 1.00 25.00 H new ATOM 0 HZ1 LYS A 18 4.207 6.303 7.245 1.00 25.00 H new ATOM 0 HZ2 LYS A 18 5.804 5.992 7.729 1.00 25.00 H new ATOM 0 HZ3 LYS A 18 5.295 5.573 6.164 1.00 25.00 H new ATOM 253 N THR A 19 5.679 -0.921 4.783 1.00 25.00 N ATOM 254 CA THR A 19 4.789 -1.888 4.156 1.00 25.00 C ATOM 255 C THR A 19 3.351 -1.489 4.442 1.00 25.00 C ATOM 256 O THR A 19 2.988 -1.234 5.589 1.00 25.00 O ATOM 257 CB THR A 19 5.020 -3.295 4.748 1.00 25.00 C ATOM 258 OG1 THR A 19 6.373 -3.680 4.514 1.00 25.00 O ATOM 259 CG2 THR A 19 4.110 -4.330 4.112 1.00 25.00 C ATOM 0 H THR A 19 6.047 -1.222 5.686 1.00 25.00 H new ATOM 0 HA THR A 19 4.987 -1.904 3.084 1.00 25.00 H new ATOM 0 HB THR A 19 4.800 -3.250 5.815 1.00 25.00 H new ATOM 0 HG1 THR A 19 6.594 -4.455 5.072 1.00 25.00 H new ATOM 0 HG21 THR A 19 4.304 -5.307 4.556 1.00 25.00 H new ATOM 0 HG22 THR A 19 3.070 -4.054 4.283 1.00 25.00 H new ATOM 0 HG23 THR A 19 4.302 -4.374 3.040 1.00 25.00 H new ATOM 267 N TYR A 20 2.529 -1.470 3.408 1.00 25.00 N ATOM 268 CA TYR A 20 1.104 -1.220 3.558 1.00 25.00 C ATOM 269 C TYR A 20 0.408 -2.501 3.142 1.00 25.00 C ATOM 270 O TYR A 20 0.829 -3.153 2.189 1.00 25.00 O ATOM 271 CB TYR A 20 0.689 -0.031 2.697 1.00 25.00 C ATOM 272 CG TYR A 20 1.294 1.260 3.203 1.00 25.00 C ATOM 273 CD1 TYR A 20 2.578 1.675 2.788 1.00 25.00 C ATOM 274 CD2 TYR A 20 0.597 2.065 4.123 1.00 25.00 C ATOM 275 CE1 TYR A 20 3.160 2.869 3.296 1.00 25.00 C ATOM 276 CE2 TYR A 20 1.176 3.259 4.632 1.00 25.00 C ATOM 277 CZ TYR A 20 2.454 3.644 4.216 1.00 25.00 C ATOM 278 OH TYR A 20 3.016 4.785 4.730 1.00 25.00 O ATOM 0 H TYR A 20 2.827 -1.626 2.445 1.00 25.00 H new ATOM 0 HA TYR A 20 0.834 -0.962 4.582 1.00 25.00 H new ATOM 0 HB2 TYR A 20 1.001 -0.201 1.666 1.00 25.00 H new ATOM 0 HB3 TYR A 20 -0.398 0.053 2.691 1.00 25.00 H new ATOM 0 HD1 TYR A 20 3.126 1.077 2.075 1.00 25.00 H new ATOM 0 HD2 TYR A 20 -0.391 1.772 4.447 1.00 25.00 H new ATOM 0 HE1 TYR A 20 4.144 3.174 2.971 1.00 25.00 H new ATOM 0 HE2 TYR A 20 0.630 3.867 5.338 1.00 25.00 H new ATOM 0 HH TYR A 20 3.974 4.799 4.524 1.00 25.00 H new ATOM 288 N SER A 21 -0.606 -2.900 3.898 1.00 25.00 N ATOM 289 CA SER A 21 -1.257 -4.187 3.676 1.00 25.00 C ATOM 290 C SER A 21 -1.990 -4.223 2.346 1.00 25.00 C ATOM 291 O SER A 21 -1.836 -5.162 1.583 1.00 25.00 O ATOM 292 CB SER A 21 -2.224 -4.479 4.820 1.00 25.00 C ATOM 293 OG SER A 21 -2.959 -3.315 5.165 1.00 25.00 O ATOM 0 H SER A 21 -0.995 -2.355 4.667 1.00 25.00 H new ATOM 0 HA SER A 21 -0.485 -4.956 3.646 1.00 25.00 H new ATOM 0 HB2 SER A 21 -2.909 -5.275 4.529 1.00 25.00 H new ATOM 0 HB3 SER A 21 -1.671 -4.836 5.688 1.00 25.00 H new ATOM 0 HG SER A 21 -3.575 -3.522 5.899 1.00 25.00 H new ATOM 299 N ASN A 22 -2.842 -3.240 2.098 1.00 25.00 N ATOM 300 CA ASN A 22 -3.389 -3.022 0.761 1.00 25.00 C ATOM 301 C ASN A 22 -2.815 -1.750 0.112 1.00 25.00 C ATOM 302 O ASN A 22 -2.281 -0.856 0.788 1.00 25.00 O ATOM 303 CB ASN A 22 -4.925 -3.055 0.762 1.00 25.00 C ATOM 304 CG ASN A 22 -5.524 -2.075 1.713 1.00 25.00 C ATOM 305 OD1 ASN A 22 -4.962 -1.036 1.961 1.00 25.00 O ATOM 306 ND2 ASN A 22 -6.672 -2.386 2.237 1.00 25.00 N ATOM 0 H ASN A 22 -3.171 -2.579 2.802 1.00 25.00 H new ATOM 0 HA ASN A 22 -3.069 -3.854 0.134 1.00 25.00 H new ATOM 0 HB2 ASN A 22 -5.289 -2.847 -0.244 1.00 25.00 H new ATOM 0 HB3 ASN A 22 -5.262 -4.059 1.021 1.00 25.00 H new ATOM 0 HD21 ASN A 22 -7.129 -1.742 2.883 1.00 25.00 H new ATOM 0 HD22 ASN A 22 -7.116 -3.274 2.003 1.00 25.00 H new ATOM 313 N LEU A 23 -3.048 -1.626 -1.186 1.00 25.00 N ATOM 314 CA LEU A 23 -2.709 -0.414 -1.931 1.00 25.00 C ATOM 315 C LEU A 23 -3.542 0.776 -1.439 1.00 25.00 C ATOM 316 O LEU A 23 -3.127 1.922 -1.546 1.00 25.00 O ATOM 317 CB LEU A 23 -2.973 -0.653 -3.423 1.00 25.00 C ATOM 318 CG LEU A 23 -2.569 0.462 -4.406 1.00 25.00 C ATOM 319 CD1 LEU A 23 -1.058 0.691 -4.412 1.00 25.00 C ATOM 320 CD2 LEU A 23 -3.035 0.086 -5.810 1.00 25.00 C ATOM 0 H LEU A 23 -3.476 -2.357 -1.754 1.00 25.00 H new ATOM 0 HA LEU A 23 -1.656 -0.182 -1.773 1.00 25.00 H new ATOM 0 HB2 LEU A 23 -2.450 -1.564 -3.715 1.00 25.00 H new ATOM 0 HB3 LEU A 23 -4.039 -0.843 -3.549 1.00 25.00 H new ATOM 0 HG LEU A 23 -3.045 1.388 -4.084 1.00 25.00 H new ATOM 0 HD11 LEU A 23 -0.813 1.485 -5.118 1.00 25.00 H new ATOM 0 HD12 LEU A 23 -0.730 0.979 -3.413 1.00 25.00 H new ATOM 0 HD13 LEU A 23 -0.552 -0.228 -4.709 1.00 25.00 H new ATOM 0 HD21 LEU A 23 -2.752 0.872 -6.510 1.00 25.00 H new ATOM 0 HD22 LEU A 23 -2.568 -0.852 -6.109 1.00 25.00 H new ATOM 0 HD23 LEU A 23 -4.119 -0.031 -5.815 1.00 25.00 H new ATOM 332 N CYS A 24 -4.704 0.497 -0.866 1.00 25.00 N ATOM 333 CA CYS A 24 -5.568 1.553 -0.342 1.00 25.00 C ATOM 334 C CYS A 24 -4.861 2.361 0.745 1.00 25.00 C ATOM 335 O CYS A 24 -4.831 3.583 0.673 1.00 25.00 O ATOM 336 CB CYS A 24 -6.857 0.951 0.217 1.00 25.00 C ATOM 337 SG CYS A 24 -8.005 2.160 0.943 1.00 25.00 S ATOM 0 H CYS A 24 -5.072 -0.447 -0.751 1.00 25.00 H new ATOM 0 HA CYS A 24 -5.809 2.226 -1.165 1.00 25.00 H new ATOM 0 HB2 CYS A 24 -7.370 0.418 -0.583 1.00 25.00 H new ATOM 0 HB3 CYS A 24 -6.598 0.214 0.977 1.00 25.00 H new ATOM 0 HG CYS A 24 -7.794 2.245 2.223 1.00 25.00 H new ATOM 342 N TRP A 25 -4.269 1.705 1.733 1.00 25.00 N ATOM 343 CA TRP A 25 -3.598 2.437 2.805 1.00 25.00 C ATOM 344 C TRP A 25 -2.334 3.123 2.308 1.00 25.00 C ATOM 345 O TRP A 25 -1.981 4.184 2.806 1.00 25.00 O ATOM 346 CB TRP A 25 -3.282 1.521 3.986 1.00 25.00 C ATOM 347 CG TRP A 25 -4.479 0.747 4.501 1.00 25.00 C ATOM 348 CD1 TRP A 25 -4.502 -0.556 4.864 1.00 25.00 C ATOM 349 CD2 TRP A 25 -5.838 1.219 4.699 1.00 25.00 C ATOM 350 NE1 TRP A 25 -5.742 -0.952 5.269 1.00 25.00 N ATOM 351 CE2 TRP A 25 -6.599 0.107 5.170 1.00 25.00 C ATOM 352 CE3 TRP A 25 -6.490 2.459 4.527 1.00 25.00 C ATOM 353 CZ2 TRP A 25 -7.977 0.198 5.455 1.00 25.00 C ATOM 354 CZ3 TRP A 25 -7.876 2.555 4.813 1.00 25.00 C ATOM 355 CH2 TRP A 25 -8.604 1.418 5.270 1.00 25.00 C ATOM 0 H TRP A 25 -4.237 0.689 1.818 1.00 25.00 H new ATOM 0 HA TRP A 25 -4.286 3.210 3.147 1.00 25.00 H new ATOM 0 HB2 TRP A 25 -2.506 0.815 3.688 1.00 25.00 H new ATOM 0 HB3 TRP A 25 -2.873 2.121 4.799 1.00 25.00 H new ATOM 0 HD1 TRP A 25 -3.640 -1.206 4.836 1.00 25.00 H new ATOM 0 HE1 TRP A 25 -5.990 -1.887 5.593 1.00 25.00 H new ATOM 0 HE3 TRP A 25 -5.941 3.323 4.182 1.00 25.00 H new ATOM 0 HZ2 TRP A 25 -8.528 -0.661 5.808 1.00 25.00 H new ATOM 0 HZ3 TRP A 25 -8.385 3.499 4.683 1.00 25.00 H new ATOM 0 HH2 TRP A 25 -9.660 1.510 5.475 1.00 25.00 H new ATOM 366 N LEU A 26 -1.702 2.570 1.280 1.00 25.00 N ATOM 367 CA LEU A 26 -0.551 3.236 0.658 1.00 25.00 C ATOM 368 C LEU A 26 -1.026 4.568 0.062 1.00 25.00 C ATOM 369 O LEU A 26 -0.401 5.612 0.255 1.00 25.00 O ATOM 370 CB LEU A 26 0.061 2.318 -0.421 1.00 25.00 C ATOM 371 CG LEU A 26 1.283 2.752 -1.263 1.00 25.00 C ATOM 372 CD1 LEU A 26 0.881 3.656 -2.428 1.00 25.00 C ATOM 373 CD2 LEU A 26 2.361 3.420 -0.432 1.00 25.00 C ATOM 0 H LEU A 26 -1.957 1.676 0.860 1.00 25.00 H new ATOM 0 HA LEU A 26 0.225 3.437 1.397 1.00 25.00 H new ATOM 0 HB2 LEU A 26 0.335 1.387 0.076 1.00 25.00 H new ATOM 0 HB3 LEU A 26 -0.738 2.081 -1.124 1.00 25.00 H new ATOM 0 HG LEU A 26 1.703 1.831 -1.668 1.00 25.00 H new ATOM 0 HD11 LEU A 26 1.769 3.938 -2.993 1.00 25.00 H new ATOM 0 HD12 LEU A 26 0.190 3.123 -3.080 1.00 25.00 H new ATOM 0 HD13 LEU A 26 0.397 4.553 -2.042 1.00 25.00 H new ATOM 0 HD21 LEU A 26 3.194 3.703 -1.076 1.00 25.00 H new ATOM 0 HD22 LEU A 26 1.953 4.311 0.046 1.00 25.00 H new ATOM 0 HD23 LEU A 26 2.713 2.727 0.333 1.00 25.00 H new ATOM 385 N ASN A 27 -2.162 4.530 -0.623 1.00 25.00 N ATOM 386 CA ASN A 27 -2.738 5.725 -1.237 1.00 25.00 C ATOM 387 C ASN A 27 -3.165 6.739 -0.171 1.00 25.00 C ATOM 388 O ASN A 27 -2.945 7.930 -0.332 1.00 25.00 O ATOM 389 CB ASN A 27 -3.948 5.331 -2.102 1.00 25.00 C ATOM 390 CG ASN A 27 -4.269 6.356 -3.179 1.00 25.00 C ATOM 391 OD1 ASN A 27 -4.482 7.586 -2.797 1.00 25.00 O flip ATOM 392 ND2 ASN A 27 -4.335 6.019 -4.349 1.00 25.00 N flip ATOM 0 H ASN A 27 -2.707 3.680 -0.769 1.00 25.00 H new ATOM 0 HA ASN A 27 -1.978 6.191 -1.864 1.00 25.00 H new ATOM 0 HB2 ASN A 27 -3.753 4.367 -2.572 1.00 25.00 H new ATOM 0 HB3 ASN A 27 -4.819 5.202 -1.460 1.00 25.00 H new ATOM 0 HD21 ASN A 27 -4.162 5.048 -4.611 1.00 25.00 H new ATOM 0 HD22 ASN A 27 -4.563 6.708 -5.066 1.00 25.00 H new ATOM 399 N GLU A 28 -3.774 6.272 0.914 1.00 25.00 N ATOM 400 CA GLU A 28 -4.228 7.178 1.980 1.00 25.00 C ATOM 401 C GLU A 28 -3.045 7.861 2.668 1.00 25.00 C ATOM 402 O GLU A 28 -3.147 9.002 3.093 1.00 25.00 O ATOM 403 CB GLU A 28 -5.051 6.428 3.038 1.00 25.00 C ATOM 404 CG GLU A 28 -6.396 5.884 2.540 1.00 25.00 C ATOM 405 CD GLU A 28 -7.262 6.949 1.933 1.00 25.00 C ATOM 406 OE1 GLU A 28 -7.572 7.956 2.495 1.00 25.00 O ATOM 407 OE2 GLU A 28 -7.655 6.663 0.729 1.00 25.00 O ATOM 0 H GLU A 28 -3.966 5.285 1.084 1.00 25.00 H new ATOM 0 HA GLU A 28 -4.855 7.933 1.505 1.00 25.00 H new ATOM 0 HB2 GLU A 28 -4.457 5.597 3.418 1.00 25.00 H new ATOM 0 HB3 GLU A 28 -5.235 7.098 3.878 1.00 25.00 H new ATOM 0 HG2 GLU A 28 -6.216 5.103 1.801 1.00 25.00 H new ATOM 0 HG3 GLU A 28 -6.926 5.420 3.372 1.00 25.00 H new ATOM 414 N ALA A 29 -1.922 7.162 2.762 1.00 25.00 N ATOM 415 CA ALA A 29 -0.722 7.721 3.377 1.00 25.00 C ATOM 416 C ALA A 29 -0.016 8.710 2.432 1.00 25.00 C ATOM 417 O ALA A 29 0.852 9.468 2.853 1.00 25.00 O ATOM 418 CB ALA A 29 0.219 6.591 3.774 1.00 25.00 C ATOM 0 H ALA A 29 -1.815 6.207 2.421 1.00 25.00 H new ATOM 0 HA ALA A 29 -1.015 8.276 4.268 1.00 25.00 H new ATOM 0 HB1 ALA A 29 1.115 7.008 4.233 1.00 25.00 H new ATOM 0 HB2 ALA A 29 -0.281 5.934 4.486 1.00 25.00 H new ATOM 0 HB3 ALA A 29 0.497 6.021 2.888 1.00 25.00 H new ATOM 424 N GLY A 30 -0.400 8.697 1.162 1.00 25.00 N ATOM 425 CA GLY A 30 0.127 9.651 0.196 1.00 25.00 C ATOM 426 C GLY A 30 1.539 9.368 -0.277 1.00 25.00 C ATOM 427 O GLY A 30 2.176 10.221 -0.895 1.00 25.00 O ATOM 0 H GLY A 30 -1.075 8.036 0.777 1.00 25.00 H new ATOM 0 HA2 GLY A 30 -0.534 9.670 -0.671 1.00 25.00 H new ATOM 0 HA3 GLY A 30 0.101 10.646 0.639 1.00 25.00 H new ATOM 431 N VAL A 31 2.051 8.182 0.009 1.00 25.00 N ATOM 432 CA VAL A 31 3.402 7.833 -0.384 1.00 25.00 C ATOM 433 C VAL A 31 3.361 7.251 -1.774 1.00 25.00 C ATOM 434 O VAL A 31 2.469 6.488 -2.121 1.00 25.00 O ATOM 435 CB VAL A 31 4.048 6.767 0.541 1.00 25.00 C ATOM 436 CG1 VAL A 31 5.542 7.040 0.684 1.00 25.00 C ATOM 437 CG2 VAL A 31 3.385 6.744 1.914 1.00 25.00 C ATOM 0 H VAL A 31 1.551 7.448 0.511 1.00 25.00 H new ATOM 0 HA VAL A 31 3.997 8.744 -0.324 1.00 25.00 H new ATOM 0 HB VAL A 31 3.900 5.789 0.083 1.00 25.00 H new ATOM 0 HG11 VAL A 31 5.989 6.288 1.334 1.00 25.00 H new ATOM 0 HG12 VAL A 31 6.015 6.998 -0.297 1.00 25.00 H new ATOM 0 HG13 VAL A 31 5.691 8.029 1.117 1.00 25.00 H new ATOM 0 HG21 VAL A 31 3.862 5.986 2.536 1.00 25.00 H new ATOM 0 HG22 VAL A 31 3.492 7.721 2.386 1.00 25.00 H new ATOM 0 HG23 VAL A 31 2.327 6.509 1.803 1.00 25.00 H new ATOM 447 N GLY A 32 4.367 7.567 -2.560 1.00 25.00 N ATOM 448 CA GLY A 32 4.490 6.942 -3.859 1.00 25.00 C ATOM 449 C GLY A 32 4.918 5.508 -3.630 1.00 25.00 C ATOM 450 O GLY A 32 5.729 5.243 -2.742 1.00 25.00 O ATOM 0 H GLY A 32 5.099 8.239 -2.329 1.00 25.00 H new ATOM 0 HA2 GLY A 32 3.541 6.979 -4.395 1.00 25.00 H new ATOM 0 HA3 GLY A 32 5.222 7.469 -4.471 1.00 25.00 H new ATOM 454 N LEU A 33 4.399 4.585 -4.422 1.00 25.00 N ATOM 455 CA LEU A 33 4.792 3.180 -4.324 1.00 25.00 C ATOM 456 C LEU A 33 6.260 3.070 -4.730 1.00 25.00 C ATOM 457 O LEU A 33 6.703 3.760 -5.653 1.00 25.00 O ATOM 458 CB LEU A 33 3.906 2.336 -5.254 1.00 25.00 C ATOM 459 CG LEU A 33 4.086 0.806 -5.201 1.00 25.00 C ATOM 460 CD1 LEU A 33 2.737 0.143 -5.420 1.00 25.00 C ATOM 461 CD2 LEU A 33 5.072 0.297 -6.262 1.00 25.00 C ATOM 0 H LEU A 33 3.703 4.779 -5.142 1.00 25.00 H new ATOM 0 HA LEU A 33 4.666 2.811 -3.306 1.00 25.00 H new ATOM 0 HB2 LEU A 33 2.865 2.562 -5.025 1.00 25.00 H new ATOM 0 HB3 LEU A 33 4.085 2.662 -6.279 1.00 25.00 H new ATOM 0 HG LEU A 33 4.494 0.553 -4.222 1.00 25.00 H new ATOM 0 HD11 LEU A 33 2.854 -0.940 -5.384 1.00 25.00 H new ATOM 0 HD12 LEU A 33 2.045 0.459 -4.639 1.00 25.00 H new ATOM 0 HD13 LEU A 33 2.343 0.433 -6.394 1.00 25.00 H new ATOM 0 HD21 LEU A 33 5.164 -0.786 -6.183 1.00 25.00 H new ATOM 0 HD22 LEU A 33 4.706 0.559 -7.255 1.00 25.00 H new ATOM 0 HD23 LEU A 33 6.047 0.757 -6.102 1.00 25.00 H new ATOM 473 N ASP A 34 7.013 2.207 -4.063 1.00 25.00 N ATOM 474 CA ASP A 34 8.406 1.960 -4.441 1.00 25.00 C ATOM 475 C ASP A 34 8.623 0.494 -4.768 1.00 25.00 C ATOM 476 O ASP A 34 9.174 0.177 -5.811 1.00 25.00 O ATOM 477 CB ASP A 34 9.353 2.376 -3.318 1.00 25.00 C ATOM 478 CG ASP A 34 10.767 2.593 -3.793 1.00 25.00 C ATOM 479 OD1 ASP A 34 11.225 1.668 -4.589 1.00 25.00 O ATOM 480 OD2 ASP A 34 11.423 3.529 -3.461 1.00 25.00 O ATOM 0 H ASP A 34 6.689 1.666 -3.261 1.00 25.00 H new ATOM 0 HA ASP A 34 8.620 2.558 -5.327 1.00 25.00 H new ATOM 0 HB2 ASP A 34 8.984 3.294 -2.860 1.00 25.00 H new ATOM 0 HB3 ASP A 34 9.349 1.609 -2.543 1.00 25.00 H new ATOM 485 N HIS A 35 8.283 -0.391 -3.845 1.00 25.00 N ATOM 486 CA HIS A 35 8.437 -1.825 -4.068 1.00 25.00 C ATOM 487 C HIS A 35 7.058 -2.459 -4.158 1.00 25.00 C ATOM 488 O HIS A 35 6.109 -1.955 -3.559 1.00 25.00 O ATOM 489 CB HIS A 35 9.270 -2.457 -2.948 1.00 25.00 C ATOM 490 CG HIS A 35 10.448 -1.625 -2.539 1.00 25.00 C ATOM 491 ND1 HIS A 35 10.655 -0.816 -1.464 1.00 25.00 N flip ATOM 492 CD2 HIS A 35 11.634 -1.540 -3.277 1.00 25.00 C flip ATOM 493 CE1 HIS A 35 11.902 -0.279 -1.557 1.00 25.00 C flip ATOM 494 NE2 HIS A 35 12.471 -0.722 -2.647 1.00 25.00 N flip ATOM 0 H HIS A 35 7.898 -0.145 -2.933 1.00 25.00 H new ATOM 0 HA HIS A 35 8.969 -1.999 -5.003 1.00 25.00 H new ATOM 0 HB2 HIS A 35 8.632 -2.622 -2.080 1.00 25.00 H new ATOM 0 HB3 HIS A 35 9.622 -3.435 -3.275 1.00 25.00 H new ATOM 0 HD1 HIS A 35 9.987 -0.641 -0.714 1.00 25.00 H new ATOM 0 HD2 HIS A 35 11.836 -2.054 -4.205 1.00 25.00 H new ATOM 0 HE1 HIS A 35 12.348 0.401 -0.847 1.00 25.00 H new ATOM 502 N GLU A 36 6.962 -3.581 -4.848 1.00 25.00 N ATOM 503 CA GLU A 36 5.743 -4.378 -4.841 1.00 25.00 C ATOM 504 C GLU A 36 6.042 -5.460 -3.818 1.00 25.00 C ATOM 505 O GLU A 36 7.189 -5.890 -3.716 1.00 25.00 O ATOM 506 CB GLU A 36 5.470 -5.000 -6.217 1.00 25.00 C ATOM 507 CG GLU A 36 5.189 -3.981 -7.336 1.00 25.00 C ATOM 508 CD GLU A 36 3.864 -3.281 -7.171 1.00 25.00 C ATOM 509 OE1 GLU A 36 3.076 -3.531 -6.305 1.00 25.00 O ATOM 510 OE2 GLU A 36 3.658 -2.362 -8.062 1.00 25.00 O ATOM 0 H GLU A 36 7.713 -3.964 -5.422 1.00 25.00 H new ATOM 0 HA GLU A 36 4.857 -3.788 -4.605 1.00 25.00 H new ATOM 0 HB2 GLU A 36 6.329 -5.607 -6.504 1.00 25.00 H new ATOM 0 HB3 GLU A 36 4.617 -5.673 -6.134 1.00 25.00 H new ATOM 0 HG2 GLU A 36 5.987 -3.239 -7.354 1.00 25.00 H new ATOM 0 HG3 GLU A 36 5.207 -4.492 -8.299 1.00 25.00 H new ATOM 517 N GLY A 37 5.048 -5.868 -3.050 1.00 25.00 N ATOM 518 CA GLY A 37 5.280 -6.829 -1.987 1.00 25.00 C ATOM 519 C GLY A 37 5.687 -6.108 -0.717 1.00 25.00 C ATOM 520 O GLY A 37 5.793 -4.881 -0.688 1.00 25.00 O ATOM 0 H GLY A 37 4.082 -5.553 -3.140 1.00 25.00 H new ATOM 0 HA2 GLY A 37 4.377 -7.413 -1.810 1.00 25.00 H new ATOM 0 HA3 GLY A 37 6.060 -7.530 -2.283 1.00 25.00 H new ATOM 524 N GLU A 38 5.877 -6.870 0.347 1.00 25.00 N ATOM 525 CA GLU A 38 6.254 -6.305 1.639 1.00 25.00 C ATOM 526 C GLU A 38 7.717 -5.860 1.668 1.00 25.00 C ATOM 527 O GLU A 38 8.549 -6.375 0.926 1.00 25.00 O ATOM 528 CB GLU A 38 6.054 -7.355 2.740 1.00 25.00 C ATOM 529 CG GLU A 38 4.631 -7.897 2.834 1.00 25.00 C ATOM 530 CD GLU A 38 4.457 -8.858 3.973 1.00 25.00 C ATOM 531 OE1 GLU A 38 4.974 -9.930 4.022 1.00 25.00 O ATOM 532 OE2 GLU A 38 3.676 -8.426 4.898 1.00 25.00 O ATOM 0 H GLU A 38 5.777 -7.885 0.345 1.00 25.00 H new ATOM 0 HA GLU A 38 5.620 -5.434 1.805 1.00 25.00 H new ATOM 0 HB2 GLU A 38 6.737 -8.186 2.563 1.00 25.00 H new ATOM 0 HB3 GLU A 38 6.328 -6.916 3.699 1.00 25.00 H new ATOM 0 HG2 GLU A 38 3.936 -7.066 2.955 1.00 25.00 H new ATOM 0 HG3 GLU A 38 4.373 -8.395 1.900 1.00 25.00 H new ATOM 539 N CYS A 39 8.026 -4.983 2.610 1.00 25.00 N ATOM 540 CA CYS A 39 9.399 -4.644 2.965 1.00 25.00 C ATOM 541 C CYS A 39 9.605 -5.251 4.345 1.00 25.00 C ATOM 542 O CYS A 39 8.631 -5.467 5.079 1.00 25.00 O ATOM 543 CB CYS A 39 9.607 -3.127 3.047 1.00 25.00 C ATOM 544 SG CYS A 39 9.832 -2.315 1.439 1.00 25.00 S ATOM 0 H CYS A 39 7.326 -4.481 3.156 1.00 25.00 H new ATOM 0 HA CYS A 39 10.099 -5.017 2.217 1.00 25.00 H new ATOM 0 HB2 CYS A 39 8.748 -2.681 3.549 1.00 25.00 H new ATOM 0 HB3 CYS A 39 10.480 -2.925 3.668 1.00 25.00 H new