USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 193 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 41:sc= 1.2 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= 0.906 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.438 K(o=-3.1,f=-4.6) USER MOD Set 1.4: A 35 HIS :FLIP no HD1:sc= -4.72! C(o=-4.8!,f=-3.1!) 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 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -157:sc= -0.0985 (180deg=-0.495) USER MOD Single : A 23 HIS : no HD1:sc= -0.832 K(o=-0.83,f=-1.9!) USER MOD Single : A 25 HIS : no HD1:sc= -0.421 K(o=-0.42,f=-1.3) USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.15 USER MOD Single : A 27 HIS : no HD1:sc= -0.021 X(o=-0.021,f=0) USER MOD Single : A 29 ASN : amide:sc= -0.409 K(o=-0.41,f=-1.4!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -8.202 -1.172 -1.455 1.00 0.00 N ATOM 136 CA TYR A 13 -7.045 -0.285 -1.464 1.00 0.00 C ATOM 137 C TYR A 13 -5.992 -0.754 -0.465 1.00 0.00 C ATOM 138 O TYR A 13 -6.091 -0.484 0.733 1.00 0.00 O ATOM 139 CB TYR A 13 -7.472 1.147 -1.139 1.00 0.00 C ATOM 140 CG TYR A 13 -8.565 1.673 -2.041 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.260 2.277 -3.255 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.902 1.568 -1.679 1.00 0.00 C ATOM 143 CE1 TYR A 13 -9.256 2.760 -4.082 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.904 2.047 -2.501 1.00 0.00 C ATOM 145 CZ TYR A 13 -10.576 2.642 -3.701 1.00 0.00 C ATOM 146 OH TYR A 13 -11.571 3.121 -4.522 1.00 0.00 O ATOM 0 HA TYR A 13 -6.608 -0.308 -2.462 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.814 1.189 -0.105 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.604 1.802 -1.214 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.227 2.370 -3.557 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -10.163 1.104 -0.739 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.002 3.227 -5.022 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.939 1.956 -2.205 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.444 2.958 -4.107 1.00 0.00 H new ATOM 156 N LYS A 14 -4.982 -1.457 -0.966 1.00 0.00 N ATOM 157 CA LYS A 14 -3.908 -1.963 -0.120 1.00 0.00 C ATOM 158 C LYS A 14 -2.548 -1.497 -0.630 1.00 0.00 C ATOM 159 O LYS A 14 -2.217 -1.681 -1.802 1.00 0.00 O ATOM 160 CB LYS A 14 -3.948 -3.492 -0.069 1.00 0.00 C ATOM 161 CG LYS A 14 -2.963 -4.094 0.918 1.00 0.00 C ATOM 162 CD LYS A 14 -2.496 -5.469 0.472 1.00 0.00 C ATOM 163 CE LYS A 14 -1.719 -6.178 1.571 1.00 0.00 C ATOM 164 NZ LYS A 14 -2.623 -6.877 2.526 1.00 0.00 N ATOM 0 H LYS A 14 -4.885 -1.689 -1.954 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.055 -1.568 0.885 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.956 -3.812 0.196 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.739 -3.886 -1.064 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.103 -3.433 1.024 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.430 -4.168 1.900 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.358 -6.072 0.187 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.868 -5.372 -0.414 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.034 -6.899 1.125 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.110 -5.453 2.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.056 -7.348 3.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.260 -6.185 2.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.186 -7.587 2.015 1.00 0.00 H new ATOM 178 N CYS A 15 -1.764 -0.893 0.256 1.00 0.00 N ATOM 179 CA CYS A 15 -0.439 -0.401 -0.104 1.00 0.00 C ATOM 180 C CYS A 15 0.569 -1.545 -0.160 1.00 0.00 C ATOM 181 O CYS A 15 0.931 -2.119 0.868 1.00 0.00 O ATOM 182 CB CYS A 15 0.026 0.654 0.901 1.00 0.00 C ATOM 183 SG CYS A 15 1.594 1.466 0.454 1.00 0.00 S ATOM 0 H CYS A 15 -2.023 -0.732 1.229 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.503 0.052 -1.093 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.749 1.414 0.999 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.138 0.185 1.879 1.00 0.00 H new ATOM 0 HG CYS A 15 1.613 1.698 -0.825 1.00 0.00 H new ATOM 188 N SER A 16 1.020 -1.871 -1.367 1.00 0.00 N ATOM 189 CA SER A 16 1.983 -2.948 -1.558 1.00 0.00 C ATOM 190 C SER A 16 3.378 -2.515 -1.116 1.00 0.00 C ATOM 191 O SER A 16 4.170 -3.328 -0.642 1.00 0.00 O ATOM 192 CB SER A 16 2.013 -3.380 -3.026 1.00 0.00 C ATOM 193 OG SER A 16 2.654 -4.635 -3.176 1.00 0.00 O ATOM 0 H SER A 16 0.733 -1.404 -2.227 1.00 0.00 H new ATOM 0 HA SER A 16 1.672 -3.793 -0.944 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.995 -3.440 -3.411 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.535 -2.629 -3.619 1.00 0.00 H new ATOM 0 HG SER A 16 2.659 -4.889 -4.123 1.00 0.00 H new ATOM 199 N GLU A 17 3.668 -1.227 -1.274 1.00 0.00 N ATOM 200 CA GLU A 17 4.967 -0.685 -0.891 1.00 0.00 C ATOM 201 C GLU A 17 5.346 -1.126 0.520 1.00 0.00 C ATOM 202 O GLU A 17 6.372 -1.774 0.726 1.00 0.00 O ATOM 203 CB GLU A 17 4.951 0.842 -0.974 1.00 0.00 C ATOM 204 CG GLU A 17 4.746 1.374 -2.383 1.00 0.00 C ATOM 205 CD GLU A 17 3.293 1.335 -2.815 1.00 0.00 C ATOM 206 OE1 GLU A 17 2.466 2.024 -2.181 1.00 0.00 O ATOM 207 OE2 GLU A 17 2.983 0.615 -3.787 1.00 0.00 O ATOM 0 H GLU A 17 3.022 -0.540 -1.664 1.00 0.00 H new ATOM 0 HA GLU A 17 5.713 -1.071 -1.586 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.157 1.224 -0.332 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.892 1.228 -0.582 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.110 2.400 -2.437 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.344 0.787 -3.080 1.00 0.00 H new ATOM 214 N CYS A 18 4.510 -0.767 1.489 1.00 0.00 N ATOM 215 CA CYS A 18 4.756 -1.123 2.881 1.00 0.00 C ATOM 216 C CYS A 18 3.890 -2.308 3.301 1.00 0.00 C ATOM 217 O CYS A 18 4.326 -3.170 4.063 1.00 0.00 O ATOM 218 CB CYS A 18 4.478 0.074 3.792 1.00 0.00 C ATOM 219 SG CYS A 18 2.760 0.677 3.724 1.00 0.00 S ATOM 0 H CYS A 18 3.657 -0.230 1.335 1.00 0.00 H new ATOM 0 HA CYS A 18 5.803 -1.409 2.977 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.714 -0.202 4.820 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.149 0.889 3.519 1.00 0.00 H new ATOM 0 HG CYS A 18 2.439 0.935 2.491 1.00 0.00 H new ATOM 224 N GLY A 19 2.660 -2.342 2.798 1.00 0.00 N ATOM 225 CA GLY A 19 1.752 -3.424 3.131 1.00 0.00 C ATOM 226 C GLY A 19 0.635 -2.980 4.056 1.00 0.00 C ATOM 227 O GLY A 19 0.373 -3.617 5.076 1.00 0.00 O ATOM 0 H GLY A 19 2.276 -1.640 2.166 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.322 -3.828 2.215 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.312 -4.231 3.603 1.00 0.00 H new ATOM 231 N LYS A 20 -0.024 -1.883 3.700 1.00 0.00 N ATOM 232 CA LYS A 20 -1.119 -1.353 4.504 1.00 0.00 C ATOM 233 C LYS A 20 -2.437 -1.419 3.740 1.00 0.00 C ATOM 234 O LYS A 20 -2.476 -1.847 2.587 1.00 0.00 O ATOM 235 CB LYS A 20 -0.825 0.093 4.912 1.00 0.00 C ATOM 236 CG LYS A 20 0.012 0.211 6.174 1.00 0.00 C ATOM 237 CD LYS A 20 0.024 1.634 6.704 1.00 0.00 C ATOM 238 CE LYS A 20 0.533 1.692 8.136 1.00 0.00 C ATOM 239 NZ LYS A 20 -0.379 0.985 9.078 1.00 0.00 N ATOM 0 H LYS A 20 0.181 -1.343 2.859 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.209 -1.966 5.401 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.307 0.594 4.094 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.768 0.618 5.061 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.383 -0.459 6.938 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.033 -0.109 5.966 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.654 2.255 6.067 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.983 2.049 6.658 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.526 1.245 8.187 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.636 2.733 8.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.239 1.355 10.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.366 1.140 8.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.170 -0.034 9.065 1.00 0.00 H new ATOM 253 N ALA A 21 -3.514 -0.991 4.390 1.00 0.00 N ATOM 254 CA ALA A 21 -4.834 -0.999 3.770 1.00 0.00 C ATOM 255 C ALA A 21 -5.703 0.130 4.315 1.00 0.00 C ATOM 256 O ALA A 21 -5.632 0.466 5.497 1.00 0.00 O ATOM 257 CB ALA A 21 -5.512 -2.343 3.989 1.00 0.00 C ATOM 0 H ALA A 21 -3.499 -0.634 5.346 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.707 -0.840 2.699 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.496 -2.335 3.521 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.906 -3.133 3.545 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.620 -2.526 5.058 1.00 0.00 H new ATOM 263 N PHE A 22 -6.522 0.712 3.445 1.00 0.00 N ATOM 264 CA PHE A 22 -7.404 1.804 3.839 1.00 0.00 C ATOM 265 C PHE A 22 -8.818 1.579 3.311 1.00 0.00 C ATOM 266 O PHE A 22 -9.039 0.746 2.432 1.00 0.00 O ATOM 267 CB PHE A 22 -6.861 3.138 3.323 1.00 0.00 C ATOM 268 CG PHE A 22 -5.471 3.445 3.802 1.00 0.00 C ATOM 269 CD1 PHE A 22 -5.267 4.112 4.999 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.367 3.066 3.055 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.989 4.396 5.441 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.086 3.347 3.492 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.897 4.012 4.688 1.00 0.00 C ATOM 0 H PHE A 22 -6.593 0.446 2.463 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.442 1.832 4.928 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.867 3.126 2.233 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.530 3.939 3.637 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.117 4.413 5.594 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.509 2.545 2.120 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.844 4.918 6.375 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.234 3.047 2.899 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.897 4.231 5.033 1.00 0.00 H new ATOM 283 N HIS A 23 -9.772 2.328 3.855 1.00 0.00 N ATOM 284 CA HIS A 23 -11.165 2.211 3.439 1.00 0.00 C ATOM 285 C HIS A 23 -11.487 3.209 2.330 1.00 0.00 C ATOM 286 O HIS A 23 -12.252 2.908 1.413 1.00 0.00 O ATOM 287 CB HIS A 23 -12.096 2.438 4.630 1.00 0.00 C ATOM 288 CG HIS A 23 -13.470 2.890 4.240 1.00 0.00 C ATOM 289 ND1 HIS A 23 -14.195 2.302 3.225 1.00 0.00 N ATOM 290 CD2 HIS A 23 -14.252 3.877 4.736 1.00 0.00 C ATOM 291 CE1 HIS A 23 -15.363 2.910 3.113 1.00 0.00 C ATOM 292 NE2 HIS A 23 -15.422 3.869 4.019 1.00 0.00 N ATOM 0 H HIS A 23 -9.606 3.022 4.584 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.319 1.203 3.053 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -12.175 1.512 5.200 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -11.652 3.182 5.291 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -14.002 4.546 5.546 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -16.138 2.664 2.402 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -16.209 4.501 4.163 1.00 0.00 H new ATOM 300 N ARG A 24 -10.898 4.397 2.421 1.00 0.00 N ATOM 301 CA ARG A 24 -11.124 5.439 1.426 1.00 0.00 C ATOM 302 C ARG A 24 -9.859 5.697 0.612 1.00 0.00 C ATOM 303 O ARG A 24 -8.760 5.775 1.162 1.00 0.00 O ATOM 304 CB ARG A 24 -11.579 6.732 2.106 1.00 0.00 C ATOM 305 CG ARG A 24 -13.039 6.719 2.525 1.00 0.00 C ATOM 306 CD ARG A 24 -13.963 6.918 1.333 1.00 0.00 C ATOM 307 NE ARG A 24 -14.082 8.326 0.962 1.00 0.00 N ATOM 308 CZ ARG A 24 -15.018 8.793 0.144 1.00 0.00 C ATOM 309 NH1 ARG A 24 -15.912 7.970 -0.386 1.00 0.00 N ATOM 310 NH2 ARG A 24 -15.061 10.087 -0.146 1.00 0.00 N ATOM 0 H ARG A 24 -10.261 4.662 3.173 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.907 5.097 0.749 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.959 6.908 2.985 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.412 7.568 1.427 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.270 5.772 3.012 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.215 7.506 3.259 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.586 6.350 0.483 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.950 6.521 1.569 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.410 8.986 1.352 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.882 6.974 -0.166 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.630 8.332 -1.014 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.375 10.724 0.259 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.780 10.445 -0.774 1.00 0.00 H new ATOM 324 N HIS A 25 -10.023 5.828 -0.700 1.00 0.00 N ATOM 325 CA HIS A 25 -8.895 6.078 -1.590 1.00 0.00 C ATOM 326 C HIS A 25 -8.182 7.373 -1.215 1.00 0.00 C ATOM 327 O HIS A 25 -6.985 7.529 -1.456 1.00 0.00 O ATOM 328 CB HIS A 25 -9.368 6.145 -3.042 1.00 0.00 C ATOM 329 CG HIS A 25 -8.400 6.829 -3.957 1.00 0.00 C ATOM 330 ND1 HIS A 25 -8.325 8.200 -4.085 1.00 0.00 N ATOM 331 CD2 HIS A 25 -7.462 6.323 -4.792 1.00 0.00 C ATOM 332 CE1 HIS A 25 -7.383 8.508 -4.959 1.00 0.00 C ATOM 333 NE2 HIS A 25 -6.844 7.387 -5.402 1.00 0.00 N ATOM 0 H HIS A 25 -10.926 5.765 -1.171 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.191 5.253 -1.483 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.545 5.132 -3.405 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -10.323 6.669 -3.080 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -7.241 5.278 -4.949 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -7.102 9.506 -5.260 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -6.091 7.322 -6.086 1.00 0.00 H new ATOM 341 N THR A 26 -8.927 8.302 -0.623 1.00 0.00 N ATOM 342 CA THR A 26 -8.367 9.585 -0.216 1.00 0.00 C ATOM 343 C THR A 26 -7.278 9.401 0.834 1.00 0.00 C ATOM 344 O THR A 26 -6.361 10.217 0.942 1.00 0.00 O ATOM 345 CB THR A 26 -9.455 10.519 0.347 1.00 0.00 C ATOM 346 OG1 THR A 26 -10.476 9.749 0.992 1.00 0.00 O ATOM 347 CG2 THR A 26 -10.071 11.361 -0.760 1.00 0.00 C ATOM 0 H THR A 26 -9.919 8.190 -0.415 1.00 0.00 H new ATOM 0 HA THR A 26 -7.935 10.039 -1.108 1.00 0.00 H new ATOM 0 HB THR A 26 -8.990 11.186 1.073 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.163 10.350 1.349 1.00 0.00 H new ATOM 0 HG21 THR A 26 -10.836 12.013 -0.338 1.00 0.00 H new ATOM 0 HG22 THR A 26 -9.297 11.968 -1.230 1.00 0.00 H new ATOM 0 HG23 THR A 26 -10.522 10.707 -1.506 1.00 0.00 H new ATOM 355 N HIS A 27 -7.383 8.325 1.607 1.00 0.00 N ATOM 356 CA HIS A 27 -6.404 8.034 2.649 1.00 0.00 C ATOM 357 C HIS A 27 -5.160 7.378 2.058 1.00 0.00 C ATOM 358 O HIS A 27 -4.033 7.773 2.362 1.00 0.00 O ATOM 359 CB HIS A 27 -7.017 7.124 3.714 1.00 0.00 C ATOM 360 CG HIS A 27 -7.691 7.870 4.824 1.00 0.00 C ATOM 361 ND1 HIS A 27 -7.882 7.337 6.081 1.00 0.00 N ATOM 362 CD2 HIS A 27 -8.218 9.116 4.861 1.00 0.00 C ATOM 363 CE1 HIS A 27 -8.499 8.222 6.843 1.00 0.00 C ATOM 364 NE2 HIS A 27 -8.714 9.311 6.127 1.00 0.00 N ATOM 0 H HIS A 27 -8.135 7.640 1.532 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.111 8.977 3.111 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.741 6.461 3.241 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.234 6.492 4.135 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.244 9.825 4.047 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.780 8.079 7.876 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.173 10.159 6.460 1.00 0.00 H new ATOM 372 N LEU A 28 -5.370 6.376 1.212 1.00 0.00 N ATOM 373 CA LEU A 28 -4.265 5.664 0.579 1.00 0.00 C ATOM 374 C LEU A 28 -3.421 6.613 -0.267 1.00 0.00 C ATOM 375 O LEU A 28 -2.196 6.636 -0.155 1.00 0.00 O ATOM 376 CB LEU A 28 -4.799 4.525 -0.291 1.00 0.00 C ATOM 377 CG LEU A 28 -3.755 3.752 -1.099 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.201 2.594 -0.284 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.356 3.249 -2.404 1.00 0.00 C ATOM 0 H LEU A 28 -6.295 6.038 0.948 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.634 5.248 1.365 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.327 3.820 0.352 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.533 4.937 -0.983 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.934 4.428 -1.337 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.460 2.055 -0.874 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.733 2.978 0.623 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.012 1.917 -0.015 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.599 2.701 -2.966 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.196 2.589 -2.187 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.704 4.096 -2.995 1.00 0.00 H new ATOM 391 N ASN A 29 -4.085 7.395 -1.111 1.00 0.00 N ATOM 392 CA ASN A 29 -3.396 8.347 -1.975 1.00 0.00 C ATOM 393 C ASN A 29 -2.513 9.284 -1.156 1.00 0.00 C ATOM 394 O ASN A 29 -1.372 9.558 -1.526 1.00 0.00 O ATOM 395 CB ASN A 29 -4.409 9.160 -2.783 1.00 0.00 C ATOM 396 CG ASN A 29 -3.741 10.098 -3.771 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.515 10.137 -3.874 1.00 0.00 O ATOM 398 ND2 ASN A 29 -4.547 10.858 -4.502 1.00 0.00 N ATOM 0 H ASN A 29 -5.100 7.389 -1.215 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.762 7.785 -2.660 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.070 8.480 -3.321 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.033 9.738 -2.102 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.156 11.508 -5.183 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.558 10.792 -4.382 1.00 0.00 H new ATOM 405 N GLU A 30 -3.049 9.770 -0.041 1.00 0.00 N ATOM 406 CA GLU A 30 -2.310 10.676 0.830 1.00 0.00 C ATOM 407 C GLU A 30 -1.237 9.924 1.612 1.00 0.00 C ATOM 408 O GLU A 30 -0.202 10.488 1.969 1.00 0.00 O ATOM 409 CB GLU A 30 -3.263 11.380 1.799 1.00 0.00 C ATOM 410 CG GLU A 30 -2.565 11.993 3.001 1.00 0.00 C ATOM 411 CD GLU A 30 -3.333 13.162 3.587 1.00 0.00 C ATOM 412 OE1 GLU A 30 -4.572 13.062 3.700 1.00 0.00 O ATOM 413 OE2 GLU A 30 -2.693 14.178 3.932 1.00 0.00 O ATOM 0 H GLU A 30 -3.992 9.551 0.280 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.823 11.423 0.204 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.800 12.163 1.263 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.007 10.664 2.148 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.432 11.230 3.768 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.570 12.327 2.707 1.00 0.00 H new ATOM 420 N HIS A 31 -1.491 8.646 1.876 1.00 0.00 N ATOM 421 CA HIS A 31 -0.548 7.815 2.615 1.00 0.00 C ATOM 422 C HIS A 31 0.717 7.569 1.797 1.00 0.00 C ATOM 423 O HIS A 31 1.828 7.825 2.261 1.00 0.00 O ATOM 424 CB HIS A 31 -1.195 6.481 2.990 1.00 0.00 C ATOM 425 CG HIS A 31 -0.206 5.381 3.225 1.00 0.00 C ATOM 426 ND1 HIS A 31 0.458 5.209 4.421 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.228 4.392 2.409 1.00 0.00 C ATOM 428 CE1 HIS A 31 1.260 4.163 4.330 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.139 3.649 3.120 1.00 0.00 N ATOM 0 H HIS A 31 -2.343 8.164 1.589 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.272 8.345 3.527 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.795 6.618 3.890 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.877 6.181 2.195 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.084 4.219 1.389 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.905 3.792 5.113 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.640 2.833 2.770 1.00 0.00 H new ATOM 437 N ARG A 32 0.539 7.069 0.579 1.00 0.00 N ATOM 438 CA ARG A 32 1.665 6.786 -0.303 1.00 0.00 C ATOM 439 C ARG A 32 2.647 7.953 -0.322 1.00 0.00 C ATOM 440 O ARG A 32 3.814 7.791 -0.680 1.00 0.00 O ATOM 441 CB ARG A 32 1.171 6.498 -1.721 1.00 0.00 C ATOM 442 CG ARG A 32 0.447 5.168 -1.856 1.00 0.00 C ATOM 443 CD ARG A 32 -0.050 4.946 -3.276 1.00 0.00 C ATOM 444 NE ARG A 32 1.049 4.758 -4.219 1.00 0.00 N ATOM 445 CZ ARG A 32 1.693 5.760 -4.807 1.00 0.00 C ATOM 446 NH1 ARG A 32 1.349 7.015 -4.550 1.00 0.00 N ATOM 447 NH2 ARG A 32 2.683 5.509 -5.653 1.00 0.00 N ATOM 0 H ARG A 32 -0.374 6.851 0.180 1.00 0.00 H new ATOM 0 HA ARG A 32 2.181 5.905 0.080 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.502 7.300 -2.033 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.022 6.510 -2.402 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.118 4.357 -1.573 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.396 5.140 -1.166 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.701 4.072 -3.299 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.652 5.800 -3.587 1.00 0.00 H new ATOM 0 HE ARG A 32 1.338 3.805 -4.438 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.588 7.212 -3.900 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.845 7.783 -5.003 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.951 4.545 -5.853 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.176 6.280 -6.104 1.00 0.00 H new ATOM 461 N ARG A 33 2.167 9.131 0.065 1.00 0.00 N ATOM 462 CA ARG A 33 3.001 10.326 0.091 1.00 0.00 C ATOM 463 C ARG A 33 4.283 10.077 0.881 1.00 0.00 C ATOM 464 O ARG A 33 5.343 10.607 0.546 1.00 0.00 O ATOM 465 CB ARG A 33 2.232 11.498 0.703 1.00 0.00 C ATOM 466 CG ARG A 33 1.054 11.960 -0.140 1.00 0.00 C ATOM 467 CD ARG A 33 0.321 13.119 0.516 1.00 0.00 C ATOM 468 NE ARG A 33 0.911 14.408 0.165 1.00 0.00 N ATOM 469 CZ ARG A 33 0.480 15.569 0.646 1.00 0.00 C ATOM 470 NH1 ARG A 33 -0.539 15.602 1.493 1.00 0.00 N ATOM 471 NH2 ARG A 33 1.069 16.700 0.279 1.00 0.00 N ATOM 0 H ARG A 33 1.204 9.283 0.365 1.00 0.00 H new ATOM 0 HA ARG A 33 3.269 10.573 -0.936 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.871 11.209 1.690 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.916 12.335 0.847 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.407 12.263 -1.126 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.364 11.129 -0.289 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.726 13.105 0.212 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.340 12.994 1.599 1.00 0.00 H new ATOM 0 HE ARG A 33 1.697 14.417 -0.485 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.994 14.735 1.777 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.868 16.495 1.861 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.853 16.678 -0.373 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.737 17.591 0.649 1.00 0.00 H new ATOM 485 N ILE A 34 4.178 9.268 1.929 1.00 0.00 N ATOM 486 CA ILE A 34 5.328 8.949 2.766 1.00 0.00 C ATOM 487 C ILE A 34 6.375 8.162 1.984 1.00 0.00 C ATOM 488 O ILE A 34 7.561 8.185 2.316 1.00 0.00 O ATOM 489 CB ILE A 34 4.914 8.137 4.007 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.435 6.743 3.596 1.00 0.00 C ATOM 491 CG2 ILE A 34 3.828 8.870 4.781 1.00 0.00 C ATOM 492 CD1 ILE A 34 4.694 5.682 4.641 1.00 0.00 C ATOM 0 H ILE A 34 3.308 8.821 2.219 1.00 0.00 H new ATOM 0 HA ILE A 34 5.756 9.898 3.089 1.00 0.00 H new ATOM 0 HB ILE A 34 5.783 8.025 4.656 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.366 6.782 3.387 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.931 6.456 2.669 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.546 8.284 5.655 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.203 9.842 5.101 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.957 9.010 4.141 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.329 4.720 4.281 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.765 5.614 4.833 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.176 5.945 5.563 1.00 0.00 H new ATOM 504 N HIS A 35 5.929 7.467 0.942 1.00 0.00 N ATOM 505 CA HIS A 35 6.828 6.675 0.110 1.00 0.00 C ATOM 506 C HIS A 35 7.553 7.558 -0.900 1.00 0.00 C ATOM 507 O HIS A 35 8.543 7.145 -1.506 1.00 0.00 O ATOM 508 CB HIS A 35 6.049 5.580 -0.619 1.00 0.00 C ATOM 509 CG HIS A 35 5.525 4.511 0.290 1.00 0.00 C ATOM 510 ND1 HIS A 35 4.431 4.485 1.087 1.00 0.00 N flip ATOM 511 CD2 HIS A 35 6.147 3.292 0.456 1.00 0.00 C flip ATOM 512 CE1 HIS A 35 4.412 3.262 1.712 1.00 0.00 C flip ATOM 513 NE2 HIS A 35 5.458 2.561 1.314 1.00 0.00 N flip ATOM 0 H HIS A 35 4.951 7.436 0.654 1.00 0.00 H new ATOM 0 HA HIS A 35 7.571 6.212 0.759 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.214 6.034 -1.152 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.695 5.123 -1.369 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.056 2.983 -0.038 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.663 2.928 2.415 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.694 1.616 1.617 1.00 0.00 H new ATOM 521 N THR A 36 7.055 8.778 -1.079 1.00 0.00 N ATOM 522 CA THR A 36 7.654 9.719 -2.017 1.00 0.00 C ATOM 523 C THR A 36 8.068 11.007 -1.314 1.00 0.00 C ATOM 524 O THR A 36 7.330 11.539 -0.487 1.00 0.00 O ATOM 525 CB THR A 36 6.685 10.062 -3.164 1.00 0.00 C ATOM 526 OG1 THR A 36 7.417 10.546 -4.295 1.00 0.00 O ATOM 527 CG2 THR A 36 5.673 11.109 -2.723 1.00 0.00 C ATOM 0 H THR A 36 6.238 9.137 -0.586 1.00 0.00 H new ATOM 0 HA THR A 36 8.538 9.234 -2.431 1.00 0.00 H new ATOM 0 HB THR A 36 6.148 9.154 -3.440 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.794 10.760 -5.021 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.000 11.335 -3.550 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.097 10.726 -1.880 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.196 12.017 -2.423 1.00 0.00 H new