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 120:sc= -0.965 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -0.355 USER MOD Set 1.3: A 31 HIS :FLIP no HD1:sc= -0.298 F(o=-4.5,f=-3) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.35 K(o=-3,f=-3.6) 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 -58:sc= 0.293 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.0602 X(o=-0.06,f=0.0028) USER MOD Single : A 25 HIS : no HD1:sc= -0.33 X(o=-0.33,f=-0.42) USER MOD Single : A 26 THR OG1 : rot 180:sc=-0.00417 USER MOD Single : A 27 HIS : no HD1:sc= -0.0236 X(o=-0.024,f=-0.097) USER MOD Single : A 29 ASN : amide:sc= -0.0448 K(o=-0.045,f=-1.5) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -8.129 -1.346 -1.349 1.00 0.00 N ATOM 136 CA TYR A 13 -7.026 -0.393 -1.353 1.00 0.00 C ATOM 137 C TYR A 13 -5.907 -0.851 -0.423 1.00 0.00 C ATOM 138 O TYR A 13 -6.015 -0.745 0.799 1.00 0.00 O ATOM 139 CB TYR A 13 -7.520 0.992 -0.931 1.00 0.00 C ATOM 140 CG TYR A 13 -8.688 1.494 -1.750 1.00 0.00 C ATOM 141 CD1 TYR A 13 -9.996 1.212 -1.377 1.00 0.00 C ATOM 142 CD2 TYR A 13 -8.483 2.251 -2.897 1.00 0.00 C ATOM 143 CE1 TYR A 13 -11.066 1.667 -2.122 1.00 0.00 C ATOM 144 CE2 TYR A 13 -9.547 2.712 -3.648 1.00 0.00 C ATOM 145 CZ TYR A 13 -10.836 2.417 -3.257 1.00 0.00 C ATOM 146 OH TYR A 13 -11.899 2.874 -4.002 1.00 0.00 O ATOM 0 HA TYR A 13 -6.631 -0.337 -2.367 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.810 0.961 0.119 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.697 1.702 -1.013 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.179 0.626 -0.488 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.475 2.483 -3.207 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.077 1.437 -1.818 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.370 3.300 -4.536 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.565 3.387 -4.768 1.00 0.00 H new ATOM 156 N LYS A 14 -4.830 -1.360 -1.011 1.00 0.00 N ATOM 157 CA LYS A 14 -3.687 -1.834 -0.238 1.00 0.00 C ATOM 158 C LYS A 14 -2.386 -1.250 -0.778 1.00 0.00 C ATOM 159 O LYS A 14 -1.955 -1.582 -1.883 1.00 0.00 O ATOM 160 CB LYS A 14 -3.624 -3.363 -0.268 1.00 0.00 C ATOM 161 CG LYS A 14 -2.431 -3.936 0.477 1.00 0.00 C ATOM 162 CD LYS A 14 -2.759 -4.201 1.936 1.00 0.00 C ATOM 163 CE LYS A 14 -1.614 -4.908 2.646 1.00 0.00 C ATOM 164 NZ LYS A 14 -1.673 -6.384 2.458 1.00 0.00 N ATOM 0 H LYS A 14 -4.724 -1.455 -2.021 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.814 -1.502 0.792 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.540 -3.765 0.165 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.589 -3.697 -1.305 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.115 -4.864 0.000 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.593 -3.242 0.412 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.973 -3.258 2.439 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.661 -4.810 2.002 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.664 -4.531 2.267 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.648 -4.676 3.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.876 -6.830 2.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.569 -6.747 2.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.615 -6.607 1.444 1.00 0.00 H new ATOM 178 N CYS A 15 -1.762 -0.379 0.009 1.00 0.00 N ATOM 179 CA CYS A 15 -0.509 0.251 -0.389 1.00 0.00 C ATOM 180 C CYS A 15 0.514 -0.797 -0.819 1.00 0.00 C ATOM 181 O CYS A 15 0.901 -1.661 -0.033 1.00 0.00 O ATOM 182 CB CYS A 15 0.054 1.086 0.763 1.00 0.00 C ATOM 183 SG CYS A 15 1.556 2.025 0.336 1.00 0.00 S ATOM 0 H CYS A 15 -2.104 -0.094 0.926 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.713 0.904 -1.237 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.713 1.783 1.101 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.277 0.426 1.601 1.00 0.00 H new ATOM 0 HG CYS A 15 1.335 3.296 0.500 1.00 0.00 H new ATOM 188 N SER A 16 0.947 -0.712 -2.073 1.00 0.00 N ATOM 189 CA SER A 16 1.922 -1.654 -2.609 1.00 0.00 C ATOM 190 C SER A 16 3.346 -1.174 -2.343 1.00 0.00 C ATOM 191 O SER A 16 4.236 -1.346 -3.175 1.00 0.00 O ATOM 192 CB SER A 16 1.708 -1.841 -4.113 1.00 0.00 C ATOM 193 OG SER A 16 2.443 -2.951 -4.598 1.00 0.00 O ATOM 0 H SER A 16 0.638 -0.001 -2.736 1.00 0.00 H new ATOM 0 HA SER A 16 1.780 -2.611 -2.106 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.647 -1.986 -4.317 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.014 -0.939 -4.642 1.00 0.00 H new ATOM 0 HG SER A 16 3.394 -2.826 -4.399 1.00 0.00 H new ATOM 199 N GLU A 17 3.551 -0.571 -1.176 1.00 0.00 N ATOM 200 CA GLU A 17 4.866 -0.065 -0.800 1.00 0.00 C ATOM 201 C GLU A 17 5.290 -0.611 0.561 1.00 0.00 C ATOM 202 O GLU A 17 6.418 -1.074 0.732 1.00 0.00 O ATOM 203 CB GLU A 17 4.858 1.465 -0.767 1.00 0.00 C ATOM 204 CG GLU A 17 4.483 2.100 -2.096 1.00 0.00 C ATOM 205 CD GLU A 17 5.616 2.057 -3.103 1.00 0.00 C ATOM 206 OE1 GLU A 17 6.532 2.900 -3.000 1.00 0.00 O ATOM 207 OE2 GLU A 17 5.587 1.182 -3.993 1.00 0.00 O ATOM 0 H GLU A 17 2.825 -0.421 -0.476 1.00 0.00 H new ATOM 0 HA GLU A 17 5.584 -0.402 -1.548 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.157 1.800 -0.003 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.845 1.819 -0.470 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.615 1.585 -2.509 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.189 3.136 -1.929 1.00 0.00 H new ATOM 214 N CYS A 18 4.378 -0.553 1.526 1.00 0.00 N ATOM 215 CA CYS A 18 4.656 -1.040 2.871 1.00 0.00 C ATOM 216 C CYS A 18 3.818 -2.276 3.186 1.00 0.00 C ATOM 217 O CYS A 18 4.335 -3.285 3.662 1.00 0.00 O ATOM 218 CB CYS A 18 4.376 0.056 3.901 1.00 0.00 C ATOM 219 SG CYS A 18 2.687 0.735 3.824 1.00 0.00 S ATOM 0 H CYS A 18 3.440 -0.173 1.401 1.00 0.00 H new ATOM 0 HA CYS A 18 5.710 -1.315 2.920 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.549 -0.346 4.899 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.089 0.867 3.755 1.00 0.00 H new ATOM 0 HG CYS A 18 2.433 1.131 2.612 1.00 0.00 H new ATOM 224 N GLY A 19 2.519 -2.187 2.917 1.00 0.00 N ATOM 225 CA GLY A 19 1.629 -3.304 3.178 1.00 0.00 C ATOM 226 C GLY A 19 0.459 -2.919 4.061 1.00 0.00 C ATOM 227 O GLY A 19 0.051 -3.686 4.933 1.00 0.00 O ATOM 0 H GLY A 19 2.067 -1.362 2.523 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.253 -3.694 2.232 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.190 -4.108 3.654 1.00 0.00 H new ATOM 231 N LYS A 20 -0.082 -1.726 3.838 1.00 0.00 N ATOM 232 CA LYS A 20 -1.212 -1.239 4.620 1.00 0.00 C ATOM 233 C LYS A 20 -2.474 -1.168 3.766 1.00 0.00 C ATOM 234 O LYS A 20 -2.402 -1.031 2.546 1.00 0.00 O ATOM 235 CB LYS A 20 -0.899 0.141 5.202 1.00 0.00 C ATOM 236 CG LYS A 20 -0.142 0.089 6.518 1.00 0.00 C ATOM 237 CD LYS A 20 0.354 1.465 6.931 1.00 0.00 C ATOM 238 CE LYS A 20 0.519 1.568 8.439 1.00 0.00 C ATOM 239 NZ LYS A 20 1.846 1.063 8.887 1.00 0.00 N ATOM 0 H LYS A 20 0.244 -1.078 3.121 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.386 -1.940 5.437 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.313 0.707 4.478 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.833 0.684 5.351 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.790 -0.314 7.296 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.705 -0.591 6.425 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.308 1.670 6.445 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.349 2.224 6.588 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.403 2.607 8.747 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.271 1.000 8.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.920 1.150 9.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.947 0.064 8.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.600 1.622 8.438 1.00 0.00 H new ATOM 253 N ALA A 21 -3.629 -1.262 4.417 1.00 0.00 N ATOM 254 CA ALA A 21 -4.907 -1.205 3.718 1.00 0.00 C ATOM 255 C ALA A 21 -5.811 -0.132 4.314 1.00 0.00 C ATOM 256 O ALA A 21 -5.874 0.035 5.532 1.00 0.00 O ATOM 257 CB ALA A 21 -5.594 -2.562 3.762 1.00 0.00 C ATOM 0 H ALA A 21 -3.706 -1.378 5.427 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.713 -0.942 2.678 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.547 -2.505 3.236 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.959 -3.307 3.282 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.769 -2.848 4.799 1.00 0.00 H new ATOM 263 N PHE A 22 -6.511 0.594 3.448 1.00 0.00 N ATOM 264 CA PHE A 22 -7.411 1.653 3.890 1.00 0.00 C ATOM 265 C PHE A 22 -8.797 1.480 3.275 1.00 0.00 C ATOM 266 O PHE A 22 -8.965 0.764 2.287 1.00 0.00 O ATOM 267 CB PHE A 22 -6.843 3.024 3.516 1.00 0.00 C ATOM 268 CG PHE A 22 -5.476 3.280 4.083 1.00 0.00 C ATOM 269 CD1 PHE A 22 -5.326 3.792 5.362 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.340 3.009 3.337 1.00 0.00 C ATOM 271 CE1 PHE A 22 -4.069 4.030 5.885 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.080 3.245 3.855 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.945 3.755 5.131 1.00 0.00 C ATOM 0 H PHE A 22 -6.472 0.468 2.437 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.502 1.589 4.974 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.799 3.106 2.430 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.524 3.799 3.867 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.201 4.007 5.957 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.440 2.609 2.339 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.966 4.431 6.883 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.203 3.031 3.263 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.962 3.939 5.539 1.00 0.00 H new ATOM 283 N HIS A 23 -9.787 2.140 3.867 1.00 0.00 N ATOM 284 CA HIS A 23 -11.159 2.059 3.379 1.00 0.00 C ATOM 285 C HIS A 23 -11.421 3.125 2.318 1.00 0.00 C ATOM 286 O HIS A 23 -12.045 2.852 1.292 1.00 0.00 O ATOM 287 CB HIS A 23 -12.145 2.222 4.536 1.00 0.00 C ATOM 288 CG HIS A 23 -13.469 1.565 4.291 1.00 0.00 C ATOM 289 ND1 HIS A 23 -14.242 1.030 5.300 1.00 0.00 N ATOM 290 CD2 HIS A 23 -14.157 1.360 3.143 1.00 0.00 C ATOM 291 CE1 HIS A 23 -15.347 0.523 4.784 1.00 0.00 C ATOM 292 NE2 HIS A 23 -15.320 0.711 3.477 1.00 0.00 N ATOM 0 H HIS A 23 -9.665 2.737 4.685 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.301 1.077 2.927 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -11.703 1.804 5.441 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -12.304 3.284 4.720 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -13.849 1.652 2.150 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -16.138 0.037 5.337 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -16.046 0.421 2.822 1.00 0.00 H new ATOM 300 N ARG A 24 -10.942 4.337 2.573 1.00 0.00 N ATOM 301 CA ARG A 24 -11.126 5.443 1.641 1.00 0.00 C ATOM 302 C ARG A 24 -9.851 5.702 0.844 1.00 0.00 C ATOM 303 O ARG A 24 -8.790 5.958 1.416 1.00 0.00 O ATOM 304 CB ARG A 24 -11.535 6.711 2.395 1.00 0.00 C ATOM 305 CG ARG A 24 -12.993 6.721 2.823 1.00 0.00 C ATOM 306 CD ARG A 24 -13.277 5.644 3.859 1.00 0.00 C ATOM 307 NE ARG A 24 -12.547 5.874 5.102 1.00 0.00 N ATOM 308 CZ ARG A 24 -12.794 5.220 6.231 1.00 0.00 C ATOM 309 NH1 ARG A 24 -13.749 4.301 6.273 1.00 0.00 N ATOM 310 NH2 ARG A 24 -12.086 5.485 7.322 1.00 0.00 N ATOM 0 H ARG A 24 -10.423 4.579 3.417 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.919 5.170 0.945 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.905 6.818 3.278 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.345 7.577 1.762 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.246 7.698 3.234 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.630 6.567 1.952 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.347 5.614 4.067 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.004 4.670 3.453 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.807 6.576 5.103 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.296 4.095 5.437 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.937 3.800 7.141 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.351 6.192 7.294 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.277 4.982 8.189 1.00 0.00 H new ATOM 324 N HIS A 25 -9.961 5.632 -0.478 1.00 0.00 N ATOM 325 CA HIS A 25 -8.817 5.858 -1.354 1.00 0.00 C ATOM 326 C HIS A 25 -8.064 7.121 -0.949 1.00 0.00 C ATOM 327 O HIS A 25 -6.846 7.100 -0.767 1.00 0.00 O ATOM 328 CB HIS A 25 -9.275 5.968 -2.809 1.00 0.00 C ATOM 329 CG HIS A 25 -8.183 6.370 -3.752 1.00 0.00 C ATOM 330 ND1 HIS A 25 -7.903 7.684 -4.063 1.00 0.00 N ATOM 331 CD2 HIS A 25 -7.299 5.622 -4.452 1.00 0.00 C ATOM 332 CE1 HIS A 25 -6.895 7.727 -4.915 1.00 0.00 C ATOM 333 NE2 HIS A 25 -6.509 6.489 -5.167 1.00 0.00 N ATOM 0 H HIS A 25 -10.831 5.421 -0.967 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.143 5.007 -1.257 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.683 5.008 -3.126 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -10.085 6.695 -2.872 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -7.228 4.544 -4.449 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -6.460 8.622 -5.334 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.748 6.221 -5.791 1.00 0.00 H new ATOM 341 N THR A 26 -8.796 8.222 -0.809 1.00 0.00 N ATOM 342 CA THR A 26 -8.198 9.495 -0.427 1.00 0.00 C ATOM 343 C THR A 26 -7.085 9.294 0.595 1.00 0.00 C ATOM 344 O THR A 26 -6.014 9.894 0.488 1.00 0.00 O ATOM 345 CB THR A 26 -9.249 10.457 0.157 1.00 0.00 C ATOM 346 OG1 THR A 26 -9.899 9.849 1.279 1.00 0.00 O ATOM 347 CG2 THR A 26 -10.283 10.832 -0.893 1.00 0.00 C ATOM 0 H THR A 26 -9.805 8.257 -0.955 1.00 0.00 H new ATOM 0 HA THR A 26 -7.780 9.933 -1.334 1.00 0.00 H new ATOM 0 HB THR A 26 -8.739 11.364 0.481 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.565 10.467 1.646 1.00 0.00 H new ATOM 0 HG21 THR A 26 -11.015 11.512 -0.457 1.00 0.00 H new ATOM 0 HG22 THR A 26 -9.788 11.321 -1.732 1.00 0.00 H new ATOM 0 HG23 THR A 26 -10.788 9.932 -1.244 1.00 0.00 H new ATOM 355 N HIS A 27 -7.343 8.446 1.585 1.00 0.00 N ATOM 356 CA HIS A 27 -6.361 8.166 2.627 1.00 0.00 C ATOM 357 C HIS A 27 -5.151 7.437 2.051 1.00 0.00 C ATOM 358 O HIS A 27 -4.013 7.884 2.202 1.00 0.00 O ATOM 359 CB HIS A 27 -6.992 7.330 3.740 1.00 0.00 C ATOM 360 CG HIS A 27 -8.046 8.060 4.514 1.00 0.00 C ATOM 361 ND1 HIS A 27 -9.034 7.419 5.231 1.00 0.00 N ATOM 362 CD2 HIS A 27 -8.260 9.386 4.684 1.00 0.00 C ATOM 363 CE1 HIS A 27 -9.813 8.319 5.805 1.00 0.00 C ATOM 364 NE2 HIS A 27 -9.364 9.520 5.489 1.00 0.00 N ATOM 0 H HIS A 27 -8.223 7.941 1.688 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.027 9.117 3.042 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.430 6.432 3.305 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.210 7.004 4.426 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.672 10.189 4.265 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.671 8.108 6.427 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.771 10.404 5.794 1.00 0.00 H new ATOM 372 N LEU A 28 -5.403 6.312 1.390 1.00 0.00 N ATOM 373 CA LEU A 28 -4.334 5.520 0.792 1.00 0.00 C ATOM 374 C LEU A 28 -3.401 6.400 -0.034 1.00 0.00 C ATOM 375 O LEU A 28 -2.188 6.398 0.170 1.00 0.00 O ATOM 376 CB LEU A 28 -4.923 4.416 -0.088 1.00 0.00 C ATOM 377 CG LEU A 28 -3.953 3.747 -1.064 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.263 2.564 -0.403 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.685 3.305 -2.323 1.00 0.00 C ATOM 0 H LEU A 28 -6.338 5.928 1.255 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.757 5.066 1.598 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.343 3.647 0.561 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.750 4.837 -0.660 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.191 4.474 -1.347 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.577 2.100 -1.112 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.706 2.908 0.469 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.010 1.834 -0.091 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.980 2.831 -3.006 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.468 2.594 -2.058 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.132 4.173 -2.807 1.00 0.00 H new ATOM 391 N ASN A 29 -3.977 7.154 -0.965 1.00 0.00 N ATOM 392 CA ASN A 29 -3.196 8.041 -1.820 1.00 0.00 C ATOM 393 C ASN A 29 -2.406 9.045 -0.985 1.00 0.00 C ATOM 394 O ASN A 29 -1.180 9.109 -1.073 1.00 0.00 O ATOM 395 CB ASN A 29 -4.115 8.782 -2.794 1.00 0.00 C ATOM 396 CG ASN A 29 -3.347 9.446 -3.921 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.116 9.414 -3.951 1.00 0.00 O ATOM 398 ND2 ASN A 29 -4.072 10.052 -4.854 1.00 0.00 N ATOM 0 H ASN A 29 -4.981 7.169 -1.146 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.491 7.432 -2.386 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.837 8.081 -3.213 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.683 9.537 -2.251 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.611 10.516 -5.636 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.090 10.053 -4.788 1.00 0.00 H new ATOM 405 N GLU A 30 -3.117 9.824 -0.177 1.00 0.00 N ATOM 406 CA GLU A 30 -2.481 10.825 0.673 1.00 0.00 C ATOM 407 C GLU A 30 -1.416 10.186 1.560 1.00 0.00 C ATOM 408 O GLU A 30 -0.573 10.878 2.132 1.00 0.00 O ATOM 409 CB GLU A 30 -3.527 11.530 1.538 1.00 0.00 C ATOM 410 CG GLU A 30 -4.278 12.632 0.810 1.00 0.00 C ATOM 411 CD GLU A 30 -5.382 13.241 1.652 1.00 0.00 C ATOM 412 OE1 GLU A 30 -5.067 14.059 2.541 1.00 0.00 O ATOM 413 OE2 GLU A 30 -6.560 12.900 1.420 1.00 0.00 O ATOM 0 H GLU A 30 -4.133 9.782 -0.092 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.999 11.560 0.029 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.243 10.792 1.900 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.036 11.954 2.414 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.576 13.413 0.518 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.706 12.229 -0.108 1.00 0.00 H new ATOM 420 N HIS A 31 -1.462 8.863 1.671 1.00 0.00 N ATOM 421 CA HIS A 31 -0.502 8.130 2.489 1.00 0.00 C ATOM 422 C HIS A 31 0.726 7.744 1.671 1.00 0.00 C ATOM 423 O HIS A 31 1.860 8.008 2.072 1.00 0.00 O ATOM 424 CB HIS A 31 -1.152 6.877 3.077 1.00 0.00 C ATOM 425 CG HIS A 31 -0.178 5.776 3.363 1.00 0.00 C ATOM 426 ND1 HIS A 31 0.345 4.824 2.555 1.00 0.00 N flip ATOM 427 CD2 HIS A 31 0.369 5.561 4.611 1.00 0.00 C flip ATOM 428 CE1 HIS A 31 1.191 4.060 3.321 1.00 0.00 C flip ATOM 429 NE2 HIS A 31 1.188 4.525 4.557 1.00 0.00 N flip ATOM 0 H HIS A 31 -2.154 8.276 1.205 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.184 8.781 3.303 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.668 7.144 4.000 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.909 6.511 2.383 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.161 6.147 5.494 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.766 3.216 2.970 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.726 4.149 5.337 1.00 0.00 H new ATOM 437 N ARG A 32 0.493 7.118 0.522 1.00 0.00 N ATOM 438 CA ARG A 32 1.581 6.694 -0.352 1.00 0.00 C ATOM 439 C ARG A 32 2.685 7.746 -0.394 1.00 0.00 C ATOM 440 O ARG A 32 3.847 7.431 -0.653 1.00 0.00 O ATOM 441 CB ARG A 32 1.056 6.433 -1.765 1.00 0.00 C ATOM 442 CG ARG A 32 0.138 5.225 -1.860 1.00 0.00 C ATOM 443 CD ARG A 32 -0.374 5.025 -3.278 1.00 0.00 C ATOM 444 NE ARG A 32 0.632 4.412 -4.142 1.00 0.00 N ATOM 445 CZ ARG A 32 0.353 3.864 -5.319 1.00 0.00 C ATOM 446 NH1 ARG A 32 -0.893 3.853 -5.771 1.00 0.00 N ATOM 447 NH2 ARG A 32 1.323 3.326 -6.048 1.00 0.00 N ATOM 0 H ARG A 32 -0.439 6.893 0.174 1.00 0.00 H new ATOM 0 HA ARG A 32 1.998 5.770 0.049 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.519 7.315 -2.113 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.902 6.290 -2.437 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.674 4.333 -1.536 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.706 5.354 -1.182 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.265 4.397 -3.257 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.672 5.987 -3.695 1.00 0.00 H new ATOM 0 HE ARG A 32 1.601 4.405 -3.824 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.641 4.266 -5.214 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.104 3.431 -6.676 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.283 3.333 -5.704 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.108 2.905 -6.952 1.00 0.00 H new ATOM 461 N ARG A 33 2.315 8.997 -0.139 1.00 0.00 N ATOM 462 CA ARG A 33 3.273 10.095 -0.150 1.00 0.00 C ATOM 463 C ARG A 33 4.472 9.779 0.741 1.00 0.00 C ATOM 464 O ARG A 33 5.620 9.988 0.349 1.00 0.00 O ATOM 465 CB ARG A 33 2.604 11.389 0.318 1.00 0.00 C ATOM 466 CG ARG A 33 1.687 12.010 -0.723 1.00 0.00 C ATOM 467 CD ARG A 33 0.514 11.099 -1.047 1.00 0.00 C ATOM 468 NE ARG A 33 0.875 10.063 -2.010 1.00 0.00 N ATOM 469 CZ ARG A 33 1.094 10.301 -3.298 1.00 0.00 C ATOM 470 NH1 ARG A 33 0.990 11.534 -3.775 1.00 0.00 N ATOM 471 NH2 ARG A 33 1.419 9.305 -4.113 1.00 0.00 N ATOM 0 H ARG A 33 1.358 9.275 0.078 1.00 0.00 H new ATOM 0 HA ARG A 33 3.626 10.226 -1.173 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.029 11.185 1.221 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.375 12.110 0.587 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.315 12.967 -0.357 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.253 12.214 -1.632 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.154 10.632 -0.130 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.308 11.694 -1.446 1.00 0.00 H new ATOM 0 HE ARG A 33 0.964 9.104 -1.675 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.741 12.302 -3.152 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.159 11.714 -4.765 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.501 8.355 -3.750 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.587 9.489 -5.102 1.00 0.00 H new ATOM 485 N ILE A 34 4.196 9.276 1.939 1.00 0.00 N ATOM 486 CA ILE A 34 5.251 8.931 2.884 1.00 0.00 C ATOM 487 C ILE A 34 6.350 8.118 2.208 1.00 0.00 C ATOM 488 O ILE A 34 7.483 8.066 2.688 1.00 0.00 O ATOM 489 CB ILE A 34 4.697 8.132 4.079 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.306 6.720 3.638 1.00 0.00 C ATOM 491 CG2 ILE A 34 3.505 8.852 4.690 1.00 0.00 C ATOM 492 CD1 ILE A 34 4.063 5.773 4.793 1.00 0.00 C ATOM 0 H ILE A 34 3.251 9.098 2.279 1.00 0.00 H new ATOM 0 HA ILE A 34 5.669 9.870 3.248 1.00 0.00 H new ATOM 0 HB ILE A 34 5.476 8.053 4.838 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.405 6.775 3.028 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.095 6.314 3.005 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.125 8.275 5.533 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.814 9.839 5.035 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.721 8.959 3.940 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.790 4.791 4.407 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.970 5.688 5.391 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.253 6.157 5.414 1.00 0.00 H new ATOM 504 N HIS A 35 6.008 7.486 1.090 1.00 0.00 N ATOM 505 CA HIS A 35 6.967 6.677 0.346 1.00 0.00 C ATOM 506 C HIS A 35 7.583 7.478 -0.796 1.00 0.00 C ATOM 507 O HIS A 35 8.685 7.178 -1.257 1.00 0.00 O ATOM 508 CB HIS A 35 6.288 5.422 -0.204 1.00 0.00 C ATOM 509 CG HIS A 35 5.670 4.562 0.855 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.384 4.046 1.917 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.398 4.129 1.013 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.576 3.332 2.681 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.365 3.367 2.154 1.00 0.00 N ATOM 0 H HIS A 35 5.075 7.518 0.679 1.00 0.00 H new ATOM 0 HA HIS A 35 7.763 6.381 1.029 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.517 5.718 -0.915 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.022 4.834 -0.755 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.379 4.193 2.086 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.563 4.343 0.362 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.858 2.809 3.583 1.00 0.00 H new ATOM 521 N THR A 36 6.865 8.500 -1.251 1.00 0.00 N ATOM 522 CA THR A 36 7.340 9.344 -2.341 1.00 0.00 C ATOM 523 C THR A 36 7.446 10.800 -1.902 1.00 0.00 C ATOM 524 O THR A 36 6.440 11.449 -1.621 1.00 0.00 O ATOM 525 CB THR A 36 6.411 9.255 -3.566 1.00 0.00 C ATOM 526 OG1 THR A 36 6.772 10.253 -4.528 1.00 0.00 O ATOM 527 CG2 THR A 36 4.957 9.440 -3.157 1.00 0.00 C ATOM 0 H THR A 36 5.952 8.764 -0.881 1.00 0.00 H new ATOM 0 HA THR A 36 8.329 8.978 -2.617 1.00 0.00 H new ATOM 0 HB THR A 36 6.524 8.266 -4.009 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.178 10.189 -5.305 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.320 9.373 -4.039 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.677 8.662 -2.447 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.831 10.418 -2.692 1.00 0.00 H new