USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 178 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 25 LYS NZ :NH3+ -129:sc= 0 (180deg=0) USER MOD Set 1.2: A 29 ASN : amide:sc= -0.0331 X(o=-0.033,f=-0.3) USER MOD Set 2.1: A 15 CYS SG : rot 138:sc= -0.306 USER MOD Set 2.2: A 18 CYS SG : rot -42:sc= -1.23 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -4.81! C(o=-10!,f=-13!) USER MOD Set 2.4: A 35 HIS :FLIP no HD1:sc= -4.01! C(o=-11!,f=-10!) USER MOD Single : A 13 HIS : no HD1:sc= -2.6 K(o=-2.6,f=-3.2!) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0853 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -1.54 F(o=-2.1!,f=-1.5) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.415 X(o=-0.41,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 135 N HIS A 13 -8.856 -0.870 -1.489 1.00 0.00 N ATOM 136 CA HIS A 13 -7.879 0.190 -1.711 1.00 0.00 C ATOM 137 C HIS A 13 -6.501 -0.227 -1.207 1.00 0.00 C ATOM 138 O HIS A 13 -6.287 -0.369 -0.004 1.00 0.00 O ATOM 139 CB HIS A 13 -8.322 1.476 -1.013 1.00 0.00 C ATOM 140 CG HIS A 13 -9.777 1.785 -1.193 1.00 0.00 C ATOM 141 ND1 HIS A 13 -10.327 2.133 -2.409 1.00 0.00 N ATOM 142 CD2 HIS A 13 -10.797 1.794 -0.304 1.00 0.00 C ATOM 143 CE1 HIS A 13 -11.622 2.346 -2.259 1.00 0.00 C ATOM 144 NE2 HIS A 13 -11.933 2.146 -0.991 1.00 0.00 N ATOM 0 HA HIS A 13 -7.815 0.372 -2.784 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.105 1.395 0.052 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.732 2.309 -1.395 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.730 1.567 0.750 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -12.310 2.635 -3.040 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -12.865 2.238 -0.588 1.00 0.00 H new ATOM 152 N GLN A 14 -5.570 -0.422 -2.136 1.00 0.00 N ATOM 153 CA GLN A 14 -4.214 -0.825 -1.785 1.00 0.00 C ATOM 154 C GLN A 14 -3.216 0.282 -2.111 1.00 0.00 C ATOM 155 O GLN A 14 -3.328 0.950 -3.139 1.00 0.00 O ATOM 156 CB GLN A 14 -3.832 -2.107 -2.527 1.00 0.00 C ATOM 157 CG GLN A 14 -2.366 -2.483 -2.377 1.00 0.00 C ATOM 158 CD GLN A 14 -1.988 -3.697 -3.202 1.00 0.00 C ATOM 159 OE1 GLN A 14 -1.964 -3.643 -4.432 1.00 0.00 O ATOM 160 NE2 GLN A 14 -1.689 -4.802 -2.528 1.00 0.00 N ATOM 0 H GLN A 14 -5.730 -0.307 -3.137 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.184 -1.012 -0.712 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.448 -2.927 -2.159 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.061 -1.986 -3.586 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.746 -1.638 -2.676 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.151 -2.681 -1.327 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.722 -4.802 -1.509 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.427 -5.650 -3.030 1.00 0.00 H new ATOM 169 N CYS A 15 -2.241 0.471 -1.228 1.00 0.00 N ATOM 170 CA CYS A 15 -1.223 1.497 -1.421 1.00 0.00 C ATOM 171 C CYS A 15 -0.307 1.142 -2.588 1.00 0.00 C ATOM 172 O CYS A 15 -0.284 0.000 -3.049 1.00 0.00 O ATOM 173 CB CYS A 15 -0.398 1.672 -0.144 1.00 0.00 C ATOM 174 SG CYS A 15 0.729 3.103 -0.177 1.00 0.00 S ATOM 0 H CYS A 15 -2.134 -0.073 -0.372 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.727 2.436 -1.651 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.077 1.777 0.703 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.186 0.767 0.026 1.00 0.00 H new ATOM 0 HG CYS A 15 0.686 3.716 0.969 1.00 0.00 H new ATOM 179 N HIS A 16 0.449 2.128 -3.061 1.00 0.00 N ATOM 180 CA HIS A 16 1.369 1.920 -4.173 1.00 0.00 C ATOM 181 C HIS A 16 2.818 1.996 -3.702 1.00 0.00 C ATOM 182 O HIS A 16 3.706 1.388 -4.297 1.00 0.00 O ATOM 183 CB HIS A 16 1.121 2.958 -5.268 1.00 0.00 C ATOM 184 CG HIS A 16 -0.133 2.716 -6.050 1.00 0.00 C ATOM 185 ND1 HIS A 16 -0.325 1.602 -6.840 1.00 0.00 N ATOM 186 CD2 HIS A 16 -1.265 3.451 -6.159 1.00 0.00 C ATOM 187 CE1 HIS A 16 -1.519 1.664 -7.402 1.00 0.00 C ATOM 188 NE2 HIS A 16 -2.109 2.776 -7.005 1.00 0.00 N ATOM 0 H HIS A 16 0.442 3.079 -2.691 1.00 0.00 H new ATOM 0 HA HIS A 16 1.190 0.924 -4.579 1.00 0.00 H new ATOM 0 HB2 HIS A 16 1.071 3.948 -4.814 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.970 2.963 -5.951 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.466 4.393 -5.671 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.941 0.930 -8.072 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -3.041 3.084 -7.282 1.00 0.00 H new ATOM 196 N GLU A 17 3.048 2.749 -2.630 1.00 0.00 N ATOM 197 CA GLU A 17 4.389 2.905 -2.081 1.00 0.00 C ATOM 198 C GLU A 17 4.853 1.620 -1.402 1.00 0.00 C ATOM 199 O GLU A 17 5.986 1.177 -1.593 1.00 0.00 O ATOM 200 CB GLU A 17 4.424 4.064 -1.082 1.00 0.00 C ATOM 201 CG GLU A 17 3.757 5.330 -1.594 1.00 0.00 C ATOM 202 CD GLU A 17 4.472 5.920 -2.794 1.00 0.00 C ATOM 203 OE1 GLU A 17 5.392 6.741 -2.592 1.00 0.00 O ATOM 204 OE2 GLU A 17 4.112 5.563 -3.935 1.00 0.00 O ATOM 0 H GLU A 17 2.323 3.260 -2.126 1.00 0.00 H new ATOM 0 HA GLU A 17 5.067 3.125 -2.906 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.933 3.753 -0.160 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.461 4.286 -0.832 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.724 5.109 -1.863 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.726 6.070 -0.794 1.00 0.00 H new ATOM 211 N CYS A 18 3.969 1.025 -0.608 1.00 0.00 N ATOM 212 CA CYS A 18 4.286 -0.208 0.101 1.00 0.00 C ATOM 213 C CYS A 18 3.389 -1.351 -0.367 1.00 0.00 C ATOM 214 O CYS A 18 3.843 -2.482 -0.535 1.00 0.00 O ATOM 215 CB CYS A 18 4.129 -0.009 1.610 1.00 0.00 C ATOM 216 SG CYS A 18 2.432 0.397 2.134 1.00 0.00 S ATOM 0 H CYS A 18 3.027 1.378 -0.440 1.00 0.00 H new ATOM 0 HA CYS A 18 5.322 -0.467 -0.119 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.448 -0.918 2.121 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.798 0.789 1.932 1.00 0.00 H new ATOM 0 HG CYS A 18 1.918 1.260 1.309 1.00 0.00 H new ATOM 221 N GLY A 19 2.112 -1.045 -0.578 1.00 0.00 N ATOM 222 CA GLY A 19 1.172 -2.056 -1.026 1.00 0.00 C ATOM 223 C GLY A 19 0.288 -2.563 0.097 1.00 0.00 C ATOM 224 O GLY A 19 -0.164 -3.708 0.071 1.00 0.00 O ATOM 0 H GLY A 19 1.712 -0.116 -0.447 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.547 -1.642 -1.817 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.721 -2.893 -1.458 1.00 0.00 H new ATOM 228 N ARG A 20 0.041 -1.709 1.085 1.00 0.00 N ATOM 229 CA ARG A 20 -0.793 -2.078 2.223 1.00 0.00 C ATOM 230 C ARG A 20 -2.259 -2.179 1.813 1.00 0.00 C ATOM 231 O ARG A 20 -2.613 -1.908 0.666 1.00 0.00 O ATOM 232 CB ARG A 20 -0.636 -1.055 3.349 1.00 0.00 C ATOM 233 CG ARG A 20 0.445 -1.417 4.355 1.00 0.00 C ATOM 234 CD ARG A 20 0.250 -0.681 5.671 1.00 0.00 C ATOM 235 NE ARG A 20 1.376 -0.878 6.580 1.00 0.00 N ATOM 236 CZ ARG A 20 1.496 -1.927 7.386 1.00 0.00 C ATOM 237 NH1 ARG A 20 0.564 -2.870 7.395 1.00 0.00 N ATOM 238 NH2 ARG A 20 2.550 -2.035 8.184 1.00 0.00 N ATOM 0 H ARG A 20 0.406 -0.757 1.121 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.466 -3.055 2.580 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.405 -0.082 2.915 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.587 -0.953 3.871 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.433 -2.492 4.533 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.424 -1.173 3.942 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.124 0.384 5.476 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.666 -1.028 6.148 1.00 0.00 H new ATOM 0 HE ARG A 20 2.111 -0.171 6.597 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.247 -2.791 6.782 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.658 -3.675 8.015 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.270 -1.312 8.179 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.641 -2.841 8.802 1.00 0.00 H new ATOM 252 N GLY A 21 -3.107 -2.571 2.758 1.00 0.00 N ATOM 253 CA GLY A 21 -4.525 -2.702 2.476 1.00 0.00 C ATOM 254 C GLY A 21 -5.386 -1.948 3.470 1.00 0.00 C ATOM 255 O GLY A 21 -5.210 -2.082 4.681 1.00 0.00 O ATOM 0 H GLY A 21 -2.838 -2.800 3.715 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.728 -2.333 1.471 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.799 -3.757 2.489 1.00 0.00 H new ATOM 259 N PHE A 22 -6.318 -1.152 2.958 1.00 0.00 N ATOM 260 CA PHE A 22 -7.209 -0.371 3.810 1.00 0.00 C ATOM 261 C PHE A 22 -8.656 -0.499 3.345 1.00 0.00 C ATOM 262 O PHE A 22 -8.967 -0.273 2.175 1.00 0.00 O ATOM 263 CB PHE A 22 -6.789 1.100 3.810 1.00 0.00 C ATOM 264 CG PHE A 22 -5.378 1.321 4.274 1.00 0.00 C ATOM 265 CD1 PHE A 22 -4.321 1.245 3.381 1.00 0.00 C ATOM 266 CD2 PHE A 22 -5.108 1.605 5.603 1.00 0.00 C ATOM 267 CE1 PHE A 22 -3.021 1.446 3.806 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.810 1.808 6.034 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.766 1.730 5.134 1.00 0.00 C ATOM 0 H PHE A 22 -6.477 -1.030 1.958 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.136 -0.762 4.825 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.898 1.501 2.802 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.466 1.663 4.452 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.515 1.026 2.341 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.921 1.669 6.311 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.206 1.381 3.101 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.613 2.027 7.073 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.751 1.891 5.467 1.00 0.00 H new ATOM 279 N THR A 23 -9.539 -0.863 4.270 1.00 0.00 N ATOM 280 CA THR A 23 -10.953 -1.023 3.956 1.00 0.00 C ATOM 281 C THR A 23 -11.564 0.293 3.488 1.00 0.00 C ATOM 282 O THR A 23 -12.248 0.342 2.464 1.00 0.00 O ATOM 283 CB THR A 23 -11.744 -1.539 5.173 1.00 0.00 C ATOM 284 OG1 THR A 23 -11.204 -2.790 5.613 1.00 0.00 O ATOM 285 CG2 THR A 23 -13.216 -1.710 4.829 1.00 0.00 C ATOM 0 H THR A 23 -9.299 -1.053 5.243 1.00 0.00 H new ATOM 0 HA THR A 23 -11.017 -1.757 3.153 1.00 0.00 H new ATOM 0 HB THR A 23 -11.657 -0.804 5.973 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.711 -3.111 6.388 1.00 0.00 H new ATOM 0 HG21 THR A 23 -13.754 -2.075 5.704 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.632 -0.750 4.522 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.318 -2.427 4.015 1.00 0.00 H new ATOM 293 N LEU A 24 -11.314 1.357 4.242 1.00 0.00 N ATOM 294 CA LEU A 24 -11.840 2.675 3.903 1.00 0.00 C ATOM 295 C LEU A 24 -10.815 3.484 3.114 1.00 0.00 C ATOM 296 O LEU A 24 -9.698 3.715 3.578 1.00 0.00 O ATOM 297 CB LEU A 24 -12.233 3.431 5.174 1.00 0.00 C ATOM 298 CG LEU A 24 -13.411 2.854 5.960 1.00 0.00 C ATOM 299 CD1 LEU A 24 -13.470 3.460 7.354 1.00 0.00 C ATOM 300 CD2 LEU A 24 -14.717 3.093 5.217 1.00 0.00 C ATOM 0 H LEU A 24 -10.751 1.334 5.092 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.724 2.537 3.281 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.366 3.469 5.833 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.472 4.459 4.902 1.00 0.00 H new ATOM 0 HG LEU A 24 -13.265 1.778 6.059 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -14.314 3.038 7.899 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.546 3.237 7.887 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.592 4.540 7.276 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -15.544 2.676 5.791 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.870 4.164 5.086 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -14.674 2.611 4.241 1.00 0.00 H new ATOM 312 N LYS A 25 -11.203 3.914 1.918 1.00 0.00 N ATOM 313 CA LYS A 25 -10.321 4.701 1.064 1.00 0.00 C ATOM 314 C LYS A 25 -9.575 5.755 1.876 1.00 0.00 C ATOM 315 O LYS A 25 -8.355 5.885 1.771 1.00 0.00 O ATOM 316 CB LYS A 25 -11.123 5.374 -0.051 1.00 0.00 C ATOM 317 CG LYS A 25 -10.272 6.203 -0.998 1.00 0.00 C ATOM 318 CD LYS A 25 -9.535 5.327 -1.996 1.00 0.00 C ATOM 319 CE LYS A 25 -9.036 6.134 -3.185 1.00 0.00 C ATOM 320 NZ LYS A 25 -7.935 7.061 -2.804 1.00 0.00 N ATOM 0 H LYS A 25 -12.123 3.731 1.518 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.590 4.026 0.620 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.647 4.608 -0.623 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.883 6.015 0.396 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.905 6.911 -1.532 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.553 6.788 -0.425 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.691 4.843 -1.504 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.197 4.535 -2.345 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.686 5.456 -3.963 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.862 6.706 -3.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.155 8.019 -3.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.836 7.075 -1.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.045 6.737 -3.233 1.00 0.00 H new ATOM 334 N SER A 26 -10.315 6.504 2.687 1.00 0.00 N ATOM 335 CA SER A 26 -9.724 7.548 3.515 1.00 0.00 C ATOM 336 C SER A 26 -8.491 7.027 4.248 1.00 0.00 C ATOM 337 O SER A 26 -7.402 7.589 4.132 1.00 0.00 O ATOM 338 CB SER A 26 -10.749 8.069 4.524 1.00 0.00 C ATOM 339 OG SER A 26 -11.299 7.009 5.287 1.00 0.00 O ATOM 0 H SER A 26 -11.325 6.407 2.788 1.00 0.00 H new ATOM 0 HA SER A 26 -9.419 8.366 2.863 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.275 8.791 5.188 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.546 8.595 3.999 1.00 0.00 H new ATOM 0 HG SER A 26 -11.950 7.369 5.925 1.00 0.00 H new ATOM 345 N HIS A 27 -8.672 5.948 5.004 1.00 0.00 N ATOM 346 CA HIS A 27 -7.575 5.350 5.756 1.00 0.00 C ATOM 347 C HIS A 27 -6.294 5.331 4.927 1.00 0.00 C ATOM 348 O HIS A 27 -5.298 5.959 5.291 1.00 0.00 O ATOM 349 CB HIS A 27 -7.939 3.928 6.185 1.00 0.00 C ATOM 350 CG HIS A 27 -8.815 3.874 7.398 1.00 0.00 C ATOM 351 ND1 HIS A 27 -8.974 4.753 8.416 1.00 0.00 N flip ATOM 352 CD2 HIS A 27 -9.661 2.819 7.670 1.00 0.00 C flip ATOM 353 CE1 HIS A 27 -9.903 4.219 9.274 1.00 0.00 C flip ATOM 354 NE2 HIS A 27 -10.302 3.052 8.801 1.00 0.00 N flip ATOM 0 H HIS A 27 -9.567 5.471 5.112 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.403 5.957 6.644 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.444 3.426 5.360 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.023 3.372 6.383 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.781 1.940 7.054 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.251 4.678 10.187 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.989 2.435 9.235 1.00 0.00 H new ATOM 362 N LEU A 28 -6.326 4.608 3.814 1.00 0.00 N ATOM 363 CA LEU A 28 -5.167 4.507 2.933 1.00 0.00 C ATOM 364 C LEU A 28 -4.555 5.881 2.679 1.00 0.00 C ATOM 365 O LEU A 28 -3.376 6.106 2.950 1.00 0.00 O ATOM 366 CB LEU A 28 -5.566 3.860 1.605 1.00 0.00 C ATOM 367 CG LEU A 28 -4.537 3.955 0.478 1.00 0.00 C ATOM 368 CD1 LEU A 28 -3.289 3.159 0.826 1.00 0.00 C ATOM 369 CD2 LEU A 28 -5.136 3.465 -0.833 1.00 0.00 C ATOM 0 H LEU A 28 -7.142 4.083 3.499 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.421 3.883 3.425 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.781 2.807 1.787 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.493 4.320 1.263 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.254 5.001 0.357 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.568 3.238 0.012 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.848 3.555 1.741 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.555 2.112 0.975 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.390 3.540 -1.624 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.448 2.426 -0.725 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.000 4.078 -1.090 1.00 0.00 H new ATOM 381 N ASN A 29 -5.366 6.797 2.159 1.00 0.00 N ATOM 382 CA ASN A 29 -4.904 8.150 1.870 1.00 0.00 C ATOM 383 C ASN A 29 -4.040 8.685 3.008 1.00 0.00 C ATOM 384 O ASN A 29 -2.881 9.043 2.804 1.00 0.00 O ATOM 385 CB ASN A 29 -6.097 9.080 1.641 1.00 0.00 C ATOM 386 CG ASN A 29 -6.537 9.109 0.189 1.00 0.00 C ATOM 387 OD1 ASN A 29 -5.716 9.256 -0.716 1.00 0.00 O ATOM 388 ND2 ASN A 29 -7.838 8.970 -0.037 1.00 0.00 N ATOM 0 H ASN A 29 -6.345 6.627 1.929 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.299 8.115 0.964 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.931 8.757 2.264 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.834 10.089 1.958 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -8.194 8.983 -0.993 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -8.482 8.851 0.745 1.00 0.00 H new ATOM 395 N GLN A 30 -4.614 8.735 4.206 1.00 0.00 N ATOM 396 CA GLN A 30 -3.896 9.226 5.377 1.00 0.00 C ATOM 397 C GLN A 30 -2.616 8.428 5.604 1.00 0.00 C ATOM 398 O GLN A 30 -1.603 8.973 6.045 1.00 0.00 O ATOM 399 CB GLN A 30 -4.787 9.148 6.618 1.00 0.00 C ATOM 400 CG GLN A 30 -4.284 9.987 7.781 1.00 0.00 C ATOM 401 CD GLN A 30 -5.345 10.213 8.839 1.00 0.00 C ATOM 402 OE1 GLN A 30 -5.801 11.338 9.047 1.00 0.00 O ATOM 403 NE2 GLN A 30 -5.746 9.143 9.516 1.00 0.00 N ATOM 0 H GLN A 30 -5.573 8.442 4.391 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.627 10.267 5.197 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.793 9.474 6.354 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.862 8.108 6.936 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.424 9.494 8.234 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.939 10.951 7.406 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.342 8.229 9.312 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.458 9.235 10.240 1.00 0.00 H new ATOM 412 N HIS A 31 -2.668 7.135 5.302 1.00 0.00 N ATOM 413 CA HIS A 31 -1.513 6.262 5.473 1.00 0.00 C ATOM 414 C HIS A 31 -0.393 6.648 4.511 1.00 0.00 C ATOM 415 O HIS A 31 0.738 6.894 4.929 1.00 0.00 O ATOM 416 CB HIS A 31 -1.912 4.803 5.251 1.00 0.00 C ATOM 417 CG HIS A 31 -0.804 3.956 4.704 1.00 0.00 C ATOM 418 ND1 HIS A 31 0.100 3.290 5.504 1.00 0.00 N ATOM 419 CD2 HIS A 31 -0.459 3.667 3.427 1.00 0.00 C ATOM 420 CE1 HIS A 31 0.954 2.629 4.744 1.00 0.00 C ATOM 421 NE2 HIS A 31 0.637 2.841 3.479 1.00 0.00 N ATOM 0 H HIS A 31 -3.498 6.668 4.937 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.148 6.379 6.493 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.249 4.379 6.197 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.759 4.767 4.565 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.953 4.020 2.534 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.772 2.019 5.097 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.127 2.454 2.672 1.00 0.00 H new ATOM 429 N GLN A 32 -0.717 6.697 3.223 1.00 0.00 N ATOM 430 CA GLN A 32 0.263 7.052 2.203 1.00 0.00 C ATOM 431 C GLN A 32 1.140 8.209 2.669 1.00 0.00 C ATOM 432 O GLN A 32 2.270 8.369 2.207 1.00 0.00 O ATOM 433 CB GLN A 32 -0.442 7.423 0.897 1.00 0.00 C ATOM 434 CG GLN A 32 -0.785 6.224 0.028 1.00 0.00 C ATOM 435 CD GLN A 32 -1.804 6.554 -1.045 1.00 0.00 C ATOM 436 OE1 GLN A 32 -2.041 7.721 -1.355 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.413 5.523 -1.619 1.00 0.00 N ATOM 0 H GLN A 32 -1.649 6.496 2.861 1.00 0.00 H new ATOM 0 HA GLN A 32 0.901 6.185 2.030 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.358 7.966 1.130 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.195 8.102 0.330 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.124 5.849 -0.442 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.172 5.423 0.657 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.186 4.571 -1.331 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.108 5.683 -2.348 1.00 0.00 H new ATOM 446 N ARG A 33 0.611 9.014 3.585 1.00 0.00 N ATOM 447 CA ARG A 33 1.346 10.158 4.112 1.00 0.00 C ATOM 448 C ARG A 33 2.701 9.726 4.665 1.00 0.00 C ATOM 449 O ARG A 33 3.716 10.381 4.429 1.00 0.00 O ATOM 450 CB ARG A 33 0.534 10.852 5.207 1.00 0.00 C ATOM 451 CG ARG A 33 -0.768 11.458 4.708 1.00 0.00 C ATOM 452 CD ARG A 33 -1.455 12.272 5.793 1.00 0.00 C ATOM 453 NE ARG A 33 -0.993 13.658 5.814 1.00 0.00 N ATOM 454 CZ ARG A 33 -1.563 14.612 6.540 1.00 0.00 C ATOM 455 NH1 ARG A 33 -2.611 14.332 7.303 1.00 0.00 N ATOM 456 NH2 ARG A 33 -1.085 15.849 6.506 1.00 0.00 N ATOM 0 H ARG A 33 -0.323 8.895 3.977 1.00 0.00 H new ATOM 0 HA ARG A 33 1.514 10.859 3.294 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.312 10.132 5.994 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.142 11.637 5.656 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.568 12.094 3.846 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.434 10.664 4.370 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.533 12.252 5.633 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.268 11.813 6.764 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.188 13.906 5.239 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.981 13.382 7.333 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.047 15.067 7.860 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.278 16.068 5.921 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.524 16.581 7.064 1.00 0.00 H new ATOM 470 N ILE A 34 2.708 8.620 5.402 1.00 0.00 N ATOM 471 CA ILE A 34 3.938 8.101 5.988 1.00 0.00 C ATOM 472 C ILE A 34 5.071 8.090 4.967 1.00 0.00 C ATOM 473 O ILE A 34 6.243 8.216 5.324 1.00 0.00 O ATOM 474 CB ILE A 34 3.742 6.675 6.536 1.00 0.00 C ATOM 475 CG1 ILE A 34 3.606 5.677 5.385 1.00 0.00 C ATOM 476 CG2 ILE A 34 2.520 6.619 7.441 1.00 0.00 C ATOM 477 CD1 ILE A 34 3.629 4.232 5.832 1.00 0.00 C ATOM 0 H ILE A 34 1.876 8.066 5.607 1.00 0.00 H new ATOM 0 HA ILE A 34 4.200 8.765 6.811 1.00 0.00 H new ATOM 0 HB ILE A 34 4.618 6.404 7.125 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.673 5.870 4.856 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.416 5.842 4.674 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.395 5.605 7.821 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.655 7.305 8.277 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.634 6.907 6.875 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.528 3.581 4.964 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.573 4.022 6.335 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.803 4.051 6.519 1.00 0.00 H new ATOM 489 N HIS A 35 4.713 7.941 3.696 1.00 0.00 N ATOM 490 CA HIS A 35 5.700 7.916 2.622 1.00 0.00 C ATOM 491 C HIS A 35 6.053 9.332 2.175 1.00 0.00 C ATOM 492 O HIS A 35 7.194 9.613 1.809 1.00 0.00 O ATOM 493 CB HIS A 35 5.173 7.110 1.435 1.00 0.00 C ATOM 494 CG HIS A 35 4.659 5.755 1.811 1.00 0.00 C ATOM 495 ND1 HIS A 35 3.445 5.185 1.627 1.00 0.00 N flip ATOM 496 CD2 HIS A 35 5.428 4.813 2.462 1.00 0.00 C flip ATOM 497 CE1 HIS A 35 3.502 3.922 2.163 1.00 0.00 C flip ATOM 498 NE2 HIS A 35 4.710 3.722 2.660 1.00 0.00 N flip ATOM 0 H HIS A 35 3.748 7.836 3.384 1.00 0.00 H new ATOM 0 HA HIS A 35 6.603 7.439 3.003 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.373 7.671 0.952 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.971 6.996 0.701 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.457 4.947 2.763 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.692 3.208 2.176 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.033 2.870 3.119 1.00 0.00 H new