USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 177 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 170:sc= 0.286 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= 0.208 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.675 K(o=1.3,f=-3.2) USER MOD Set 1.4: A 35 HIS : no HD1:sc= 0.121 K(o=1.3,f=-1.6) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot -48:sc= -0.182 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -164:sc= -0.0108 (180deg=-0.144) USER MOD Single : A 27 GLN : amide:sc= -0.276 K(o=-0.28,f=-0.91) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -2.35! K(o=-2.3!,f=-0.2) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 130 N TYR A 13 3.435 -6.832 0.503 1.00 0.00 N ATOM 131 CA TYR A 13 2.655 -5.785 1.153 1.00 0.00 C ATOM 132 C TYR A 13 3.494 -5.047 2.191 1.00 0.00 C ATOM 133 O TYR A 13 3.715 -5.545 3.294 1.00 0.00 O ATOM 134 CB TYR A 13 1.412 -6.382 1.815 1.00 0.00 C ATOM 135 CG TYR A 13 0.716 -7.423 0.968 1.00 0.00 C ATOM 136 CD1 TYR A 13 0.193 -7.098 -0.277 1.00 0.00 C ATOM 137 CD2 TYR A 13 0.581 -8.732 1.414 1.00 0.00 C ATOM 138 CE1 TYR A 13 -0.444 -8.046 -1.054 1.00 0.00 C ATOM 139 CE2 TYR A 13 -0.054 -9.687 0.644 1.00 0.00 C ATOM 140 CZ TYR A 13 -0.565 -9.339 -0.589 1.00 0.00 C ATOM 141 OH TYR A 13 -1.199 -10.287 -1.360 1.00 0.00 O ATOM 0 HA TYR A 13 2.344 -5.072 0.390 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.698 -6.831 2.766 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.709 -5.580 2.040 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.286 -6.087 -0.644 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.979 -9.008 2.379 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.845 -7.776 -2.020 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.150 -10.700 1.005 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.198 -11.146 -0.888 1.00 0.00 H new ATOM 151 N GLU A 14 3.958 -3.855 1.829 1.00 0.00 N ATOM 152 CA GLU A 14 4.773 -3.047 2.729 1.00 0.00 C ATOM 153 C GLU A 14 4.291 -1.599 2.747 1.00 0.00 C ATOM 154 O GLU A 14 4.674 -0.795 1.897 1.00 0.00 O ATOM 155 CB GLU A 14 6.243 -3.102 2.310 1.00 0.00 C ATOM 156 CG GLU A 14 7.127 -2.119 3.059 1.00 0.00 C ATOM 157 CD GLU A 14 8.376 -1.749 2.283 1.00 0.00 C ATOM 158 OE1 GLU A 14 8.242 -1.195 1.172 1.00 0.00 O ATOM 159 OE2 GLU A 14 9.488 -2.015 2.787 1.00 0.00 O ATOM 0 H GLU A 14 3.784 -3.428 0.919 1.00 0.00 H new ATOM 0 HA GLU A 14 4.674 -3.457 3.734 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.620 -4.112 2.471 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.315 -2.901 1.241 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.557 -1.215 3.275 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.414 -2.552 4.017 1.00 0.00 H new ATOM 166 N CYS A 15 3.448 -1.274 3.721 1.00 0.00 N ATOM 167 CA CYS A 15 2.912 0.076 3.851 1.00 0.00 C ATOM 168 C CYS A 15 3.974 1.118 3.511 1.00 0.00 C ATOM 169 O CYS A 15 4.868 1.394 4.311 1.00 0.00 O ATOM 170 CB CYS A 15 2.392 0.306 5.271 1.00 0.00 C ATOM 171 SG CYS A 15 1.811 2.004 5.584 1.00 0.00 S ATOM 0 H CYS A 15 3.121 -1.928 4.433 1.00 0.00 H new ATOM 0 HA CYS A 15 2.086 0.182 3.147 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.574 -0.388 5.464 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.185 0.068 5.980 1.00 0.00 H new ATOM 0 HG CYS A 15 1.197 2.048 6.729 1.00 0.00 H new ATOM 176 N CYS A 16 3.869 1.693 2.318 1.00 0.00 N ATOM 177 CA CYS A 16 4.819 2.705 1.870 1.00 0.00 C ATOM 178 C CYS A 16 4.430 4.085 2.391 1.00 0.00 C ATOM 179 O CYS A 16 4.520 5.079 1.671 1.00 0.00 O ATOM 180 CB CYS A 16 4.890 2.726 0.342 1.00 0.00 C ATOM 181 SG CYS A 16 6.108 3.903 -0.329 1.00 0.00 S ATOM 0 H CYS A 16 3.135 1.476 1.644 1.00 0.00 H new ATOM 0 HA CYS A 16 5.800 2.449 2.270 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.134 1.725 -0.014 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.905 2.974 -0.054 1.00 0.00 H new ATOM 0 HG CYS A 16 5.964 5.056 0.254 1.00 0.00 H new ATOM 186 N GLU A 17 3.998 4.137 3.648 1.00 0.00 N ATOM 187 CA GLU A 17 3.596 5.395 4.265 1.00 0.00 C ATOM 188 C GLU A 17 4.328 5.612 5.586 1.00 0.00 C ATOM 189 O GLU A 17 4.847 6.697 5.850 1.00 0.00 O ATOM 190 CB GLU A 17 2.084 5.413 4.498 1.00 0.00 C ATOM 191 CG GLU A 17 1.269 5.288 3.221 1.00 0.00 C ATOM 192 CD GLU A 17 1.444 6.479 2.299 1.00 0.00 C ATOM 193 OE1 GLU A 17 1.509 7.618 2.807 1.00 0.00 O ATOM 194 OE2 GLU A 17 1.516 6.272 1.069 1.00 0.00 O ATOM 0 H GLU A 17 3.918 3.323 4.258 1.00 0.00 H new ATOM 0 HA GLU A 17 3.862 6.205 3.586 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.819 4.596 5.170 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.814 6.341 5.002 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.562 4.380 2.695 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.215 5.182 3.476 1.00 0.00 H new ATOM 201 N CYS A 18 4.365 4.573 6.413 1.00 0.00 N ATOM 202 CA CYS A 18 5.032 4.648 7.707 1.00 0.00 C ATOM 203 C CYS A 18 6.180 3.645 7.786 1.00 0.00 C ATOM 204 O CYS A 18 7.286 3.985 8.205 1.00 0.00 O ATOM 205 CB CYS A 18 4.032 4.385 8.835 1.00 0.00 C ATOM 206 SG CYS A 18 3.291 2.721 8.799 1.00 0.00 S ATOM 0 H CYS A 18 3.940 3.668 6.210 1.00 0.00 H new ATOM 0 HA CYS A 18 5.441 5.652 7.820 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.534 4.527 9.792 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.235 5.127 8.780 1.00 0.00 H new ATOM 0 HG CYS A 18 2.788 2.495 7.622 1.00 0.00 H new ATOM 211 N GLY A 19 5.908 2.409 7.380 1.00 0.00 N ATOM 212 CA GLY A 19 6.927 1.376 7.413 1.00 0.00 C ATOM 213 C GLY A 19 6.475 0.138 8.162 1.00 0.00 C ATOM 214 O GLY A 19 7.088 -0.256 9.154 1.00 0.00 O ATOM 0 H GLY A 19 5.000 2.104 7.029 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.195 1.102 6.393 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.827 1.773 7.883 1.00 0.00 H new ATOM 218 N LYS A 20 5.397 -0.477 7.687 1.00 0.00 N ATOM 219 CA LYS A 20 4.861 -1.677 8.318 1.00 0.00 C ATOM 220 C LYS A 20 4.476 -2.717 7.270 1.00 0.00 C ATOM 221 O LYS A 20 3.732 -2.423 6.334 1.00 0.00 O ATOM 222 CB LYS A 20 3.643 -1.327 9.176 1.00 0.00 C ATOM 223 CG LYS A 20 4.000 -0.680 10.503 1.00 0.00 C ATOM 224 CD LYS A 20 2.883 -0.840 11.521 1.00 0.00 C ATOM 225 CE LYS A 20 3.280 -0.277 12.877 1.00 0.00 C ATOM 226 NZ LYS A 20 2.605 -0.994 13.994 1.00 0.00 N ATOM 0 H LYS A 20 4.877 -0.164 6.867 1.00 0.00 H new ATOM 0 HA LYS A 20 5.637 -2.099 8.956 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.996 -0.653 8.615 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.070 -2.235 9.366 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.915 -1.127 10.892 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.204 0.380 10.349 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.987 -0.332 11.163 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.631 -1.896 11.624 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.361 -0.351 12.999 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.026 0.782 12.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.902 -0.581 14.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.574 -0.903 13.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.867 -2.000 13.970 1.00 0.00 H new ATOM 240 N VAL A 21 4.985 -3.933 7.434 1.00 0.00 N ATOM 241 CA VAL A 21 4.692 -5.017 6.503 1.00 0.00 C ATOM 242 C VAL A 21 3.455 -5.795 6.938 1.00 0.00 C ATOM 243 O VAL A 21 3.087 -5.790 8.113 1.00 0.00 O ATOM 244 CB VAL A 21 5.880 -5.989 6.382 1.00 0.00 C ATOM 245 CG1 VAL A 21 5.616 -7.023 5.297 1.00 0.00 C ATOM 246 CG2 VAL A 21 7.166 -5.226 6.100 1.00 0.00 C ATOM 0 H VAL A 21 5.603 -4.193 8.203 1.00 0.00 H new ATOM 0 HA VAL A 21 4.507 -4.559 5.531 1.00 0.00 H new ATOM 0 HB VAL A 21 5.996 -6.514 7.330 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.466 -7.701 5.226 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.719 -7.590 5.546 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.473 -6.519 4.341 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.995 -5.929 6.018 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.064 -4.674 5.166 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.361 -4.528 6.914 1.00 0.00 H new ATOM 256 N PHE A 22 2.818 -6.464 5.983 1.00 0.00 N ATOM 257 CA PHE A 22 1.621 -7.247 6.267 1.00 0.00 C ATOM 258 C PHE A 22 1.675 -8.599 5.560 1.00 0.00 C ATOM 259 O PHE A 22 2.466 -8.797 4.637 1.00 0.00 O ATOM 260 CB PHE A 22 0.369 -6.482 5.832 1.00 0.00 C ATOM 261 CG PHE A 22 0.132 -5.225 6.619 1.00 0.00 C ATOM 262 CD1 PHE A 22 0.979 -4.137 6.485 1.00 0.00 C ATOM 263 CD2 PHE A 22 -0.939 -5.131 7.493 1.00 0.00 C ATOM 264 CE1 PHE A 22 0.762 -2.980 7.208 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.161 -3.977 8.219 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.309 -2.899 8.076 1.00 0.00 C ATOM 0 H PHE A 22 3.110 -6.480 5.006 1.00 0.00 H new ATOM 0 HA PHE A 22 1.578 -7.420 7.342 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.456 -6.229 4.775 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.499 -7.134 5.933 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.818 -4.194 5.808 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.609 -5.970 7.608 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.430 -2.139 7.094 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.999 -3.918 8.897 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.480 -1.995 8.642 1.00 0.00 H new ATOM 276 N SER A 23 0.830 -9.525 6.001 1.00 0.00 N ATOM 277 CA SER A 23 0.784 -10.859 5.415 1.00 0.00 C ATOM 278 C SER A 23 -0.101 -10.876 4.172 1.00 0.00 C ATOM 279 O SER A 23 0.279 -11.415 3.133 1.00 0.00 O ATOM 280 CB SER A 23 0.266 -11.871 6.438 1.00 0.00 C ATOM 281 OG SER A 23 0.704 -13.182 6.126 1.00 0.00 O ATOM 0 H SER A 23 0.168 -9.376 6.762 1.00 0.00 H new ATOM 0 HA SER A 23 1.797 -11.136 5.122 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.613 -11.596 7.434 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.823 -11.844 6.461 1.00 0.00 H new ATOM 0 HG SER A 23 0.361 -13.810 6.796 1.00 0.00 H new ATOM 287 N ARG A 24 -1.285 -10.283 4.289 1.00 0.00 N ATOM 288 CA ARG A 24 -2.226 -10.231 3.176 1.00 0.00 C ATOM 289 C ARG A 24 -2.696 -8.800 2.928 1.00 0.00 C ATOM 290 O ARG A 24 -3.060 -8.084 3.861 1.00 0.00 O ATOM 291 CB ARG A 24 -3.429 -11.132 3.456 1.00 0.00 C ATOM 292 CG ARG A 24 -3.059 -12.589 3.684 1.00 0.00 C ATOM 293 CD ARG A 24 -4.267 -13.411 4.105 1.00 0.00 C ATOM 294 NE ARG A 24 -3.881 -14.621 4.826 1.00 0.00 N ATOM 295 CZ ARG A 24 -4.733 -15.588 5.149 1.00 0.00 C ATOM 296 NH1 ARG A 24 -6.012 -15.486 4.817 1.00 0.00 N ATOM 297 NH2 ARG A 24 -4.305 -16.659 5.806 1.00 0.00 N ATOM 0 H ARG A 24 -1.615 -9.832 5.142 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.714 -10.587 2.282 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.956 -10.758 4.334 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.122 -11.069 2.617 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.635 -13.005 2.770 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.288 -12.654 4.452 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.916 -12.804 4.736 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.845 -13.684 3.222 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.904 -14.730 5.096 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.344 -14.664 4.313 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.664 -16.230 5.066 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.321 -16.740 6.063 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.960 -17.401 6.054 1.00 0.00 H new ATOM 311 N LYS A 25 -2.684 -8.390 1.664 1.00 0.00 N ATOM 312 CA LYS A 25 -3.109 -7.046 1.292 1.00 0.00 C ATOM 313 C LYS A 25 -4.261 -6.575 2.174 1.00 0.00 C ATOM 314 O LYS A 25 -4.203 -5.497 2.764 1.00 0.00 O ATOM 315 CB LYS A 25 -3.531 -7.011 -0.179 1.00 0.00 C ATOM 316 CG LYS A 25 -3.589 -5.610 -0.762 1.00 0.00 C ATOM 317 CD LYS A 25 -2.201 -5.084 -1.088 1.00 0.00 C ATOM 318 CE LYS A 25 -2.263 -3.899 -2.039 1.00 0.00 C ATOM 319 NZ LYS A 25 -2.632 -4.314 -3.420 1.00 0.00 N ATOM 0 H LYS A 25 -2.384 -8.970 0.880 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.265 -6.372 1.438 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.832 -7.610 -0.763 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.511 -7.478 -0.278 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.198 -5.616 -1.666 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.076 -4.940 -0.054 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.698 -4.787 -0.168 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.605 -5.880 -1.535 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.991 -3.176 -1.671 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.296 -3.397 -2.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.404 -3.548 -4.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.099 -5.168 -3.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.651 -4.516 -3.461 1.00 0.00 H new ATOM 333 N ASP A 26 -5.306 -7.392 2.259 1.00 0.00 N ATOM 334 CA ASP A 26 -6.471 -7.060 3.071 1.00 0.00 C ATOM 335 C ASP A 26 -6.056 -6.326 4.343 1.00 0.00 C ATOM 336 O ASP A 26 -6.493 -5.204 4.593 1.00 0.00 O ATOM 337 CB ASP A 26 -7.247 -8.328 3.429 1.00 0.00 C ATOM 338 CG ASP A 26 -8.628 -8.026 3.977 1.00 0.00 C ATOM 339 OD1 ASP A 26 -9.351 -7.222 3.353 1.00 0.00 O ATOM 340 OD2 ASP A 26 -8.986 -8.594 5.031 1.00 0.00 O ATOM 0 H ASP A 26 -5.370 -8.288 1.776 1.00 0.00 H new ATOM 0 HA ASP A 26 -7.115 -6.402 2.487 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.340 -8.956 2.543 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.683 -8.899 4.167 1.00 0.00 H new ATOM 345 N GLN A 27 -5.211 -6.969 5.142 1.00 0.00 N ATOM 346 CA GLN A 27 -4.739 -6.378 6.388 1.00 0.00 C ATOM 347 C GLN A 27 -4.086 -5.023 6.135 1.00 0.00 C ATOM 348 O GLN A 27 -4.201 -4.105 6.949 1.00 0.00 O ATOM 349 CB GLN A 27 -3.745 -7.315 7.077 1.00 0.00 C ATOM 350 CG GLN A 27 -4.304 -8.702 7.348 1.00 0.00 C ATOM 351 CD GLN A 27 -5.704 -8.665 7.928 1.00 0.00 C ATOM 352 OE1 GLN A 27 -6.013 -7.829 8.778 1.00 0.00 O ATOM 353 NE2 GLN A 27 -6.559 -9.572 7.472 1.00 0.00 N ATOM 0 H GLN A 27 -4.839 -7.899 4.949 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.600 -6.230 7.039 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.854 -7.406 6.456 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.431 -6.868 8.020 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.315 -9.273 6.419 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.643 -9.227 8.038 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.260 -10.246 6.767 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.515 -9.595 7.826 1.00 0.00 H new ATOM 362 N LEU A 28 -3.403 -4.903 5.002 1.00 0.00 N ATOM 363 CA LEU A 28 -2.731 -3.660 4.642 1.00 0.00 C ATOM 364 C LEU A 28 -3.745 -2.566 4.322 1.00 0.00 C ATOM 365 O LEU A 28 -3.578 -1.413 4.720 1.00 0.00 O ATOM 366 CB LEU A 28 -1.810 -3.884 3.441 1.00 0.00 C ATOM 367 CG LEU A 28 -1.008 -2.669 2.974 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.331 -2.606 3.691 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.806 -2.710 1.466 1.00 0.00 C ATOM 0 H LEU A 28 -3.300 -5.652 4.317 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.134 -3.339 5.495 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.111 -4.682 3.689 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.415 -4.238 2.606 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.572 -1.769 3.220 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.888 -1.735 3.346 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.165 -2.528 4.765 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.901 -3.510 3.476 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.233 -1.837 1.152 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.264 -3.616 1.196 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.776 -2.706 0.969 1.00 0.00 H new ATOM 381 N VAL A 29 -4.800 -2.936 3.602 1.00 0.00 N ATOM 382 CA VAL A 29 -5.843 -1.988 3.231 1.00 0.00 C ATOM 383 C VAL A 29 -6.513 -1.397 4.467 1.00 0.00 C ATOM 384 O VAL A 29 -6.761 -0.193 4.535 1.00 0.00 O ATOM 385 CB VAL A 29 -6.916 -2.652 2.348 1.00 0.00 C ATOM 386 CG1 VAL A 29 -8.093 -1.711 2.139 1.00 0.00 C ATOM 387 CG2 VAL A 29 -6.320 -3.077 1.014 1.00 0.00 C ATOM 0 H VAL A 29 -4.954 -3.886 3.264 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.360 -1.191 2.666 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.280 -3.544 2.858 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.841 -2.197 1.513 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.535 -1.461 3.104 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.748 -0.800 1.651 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.092 -3.544 0.403 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.927 -2.202 0.496 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.513 -3.789 1.186 1.00 0.00 H new ATOM 397 N SER A 30 -6.802 -2.252 5.443 1.00 0.00 N ATOM 398 CA SER A 30 -7.445 -1.814 6.676 1.00 0.00 C ATOM 399 C SER A 30 -6.561 -0.826 7.430 1.00 0.00 C ATOM 400 O SER A 30 -7.040 -0.055 8.262 1.00 0.00 O ATOM 401 CB SER A 30 -7.760 -3.018 7.567 1.00 0.00 C ATOM 402 OG SER A 30 -8.552 -2.637 8.678 1.00 0.00 O ATOM 0 H SER A 30 -6.601 -3.251 5.404 1.00 0.00 H new ATOM 0 HA SER A 30 -8.376 -1.312 6.412 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.284 -3.777 6.986 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.831 -3.469 7.916 1.00 0.00 H new ATOM 0 HG SER A 30 -8.741 -3.424 9.231 1.00 0.00 H new ATOM 408 N HIS A 31 -5.265 -0.856 7.133 1.00 0.00 N ATOM 409 CA HIS A 31 -4.312 0.037 7.782 1.00 0.00 C ATOM 410 C HIS A 31 -4.137 1.322 6.978 1.00 0.00 C ATOM 411 O HIS A 31 -4.221 2.422 7.524 1.00 0.00 O ATOM 412 CB HIS A 31 -2.961 -0.661 7.951 1.00 0.00 C ATOM 413 CG HIS A 31 -1.839 0.277 8.274 1.00 0.00 C ATOM 414 ND1 HIS A 31 -1.761 0.977 9.460 1.00 0.00 N ATOM 415 CD2 HIS A 31 -0.745 0.628 7.559 1.00 0.00 C ATOM 416 CE1 HIS A 31 -0.668 1.719 9.459 1.00 0.00 C ATOM 417 NE2 HIS A 31 -0.033 1.524 8.317 1.00 0.00 N ATOM 0 H HIS A 31 -4.852 -1.488 6.448 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.705 0.295 8.765 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.042 -1.404 8.744 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.722 -1.199 7.033 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.441 0.929 10.219 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.481 0.270 6.575 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.348 2.374 10.256 1.00 0.00 H new ATOM 425 N GLN A 32 -3.892 1.173 5.680 1.00 0.00 N ATOM 426 CA GLN A 32 -3.704 2.322 4.803 1.00 0.00 C ATOM 427 C GLN A 32 -4.854 3.314 4.949 1.00 0.00 C ATOM 428 O GLN A 32 -4.717 4.493 4.625 1.00 0.00 O ATOM 429 CB GLN A 32 -3.591 1.866 3.347 1.00 0.00 C ATOM 430 CG GLN A 32 -2.258 1.214 3.016 1.00 0.00 C ATOM 431 CD GLN A 32 -1.856 1.414 1.568 1.00 0.00 C ATOM 432 OE1 GLN A 32 -1.839 2.537 1.065 1.00 0.00 O ATOM 433 NE2 GLN A 32 -1.527 0.321 0.889 1.00 0.00 N ATOM 0 H GLN A 32 -3.819 0.269 5.213 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.779 2.821 5.094 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.394 1.161 3.132 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.738 2.726 2.693 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.485 1.626 3.664 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.317 0.147 3.229 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.555 -0.591 1.345 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.246 0.393 -0.089 1.00 0.00 H new ATOM 442 N LYS A 33 -5.989 2.827 5.440 1.00 0.00 N ATOM 443 CA LYS A 33 -7.164 3.669 5.631 1.00 0.00 C ATOM 444 C LYS A 33 -6.915 4.712 6.716 1.00 0.00 C ATOM 445 O LYS A 33 -7.345 5.860 6.599 1.00 0.00 O ATOM 446 CB LYS A 33 -8.376 2.812 6.001 1.00 0.00 C ATOM 447 CG LYS A 33 -8.877 1.941 4.861 1.00 0.00 C ATOM 448 CD LYS A 33 -9.659 0.745 5.375 1.00 0.00 C ATOM 449 CE LYS A 33 -11.140 1.063 5.510 1.00 0.00 C ATOM 450 NZ LYS A 33 -11.962 -0.171 5.649 1.00 0.00 N ATOM 0 H LYS A 33 -6.120 1.853 5.713 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.366 4.187 4.693 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -8.115 2.175 6.846 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -9.184 3.464 6.331 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.510 2.534 4.200 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.031 1.596 4.267 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -9.527 -0.097 4.695 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -9.262 0.438 6.343 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -11.296 1.703 6.378 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -11.472 1.624 4.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -12.965 0.088 5.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.833 -0.771 4.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -11.663 -0.694 6.497 1.00 0.00 H new ATOM 464 N THR A 34 -6.216 4.306 7.772 1.00 0.00 N ATOM 465 CA THR A 34 -5.910 5.205 8.877 1.00 0.00 C ATOM 466 C THR A 34 -4.980 6.328 8.431 1.00 0.00 C ATOM 467 O THR A 34 -4.924 7.387 9.058 1.00 0.00 O ATOM 468 CB THR A 34 -5.258 4.451 10.051 1.00 0.00 C ATOM 469 OG1 THR A 34 -5.237 5.282 11.216 1.00 0.00 O ATOM 470 CG2 THR A 34 -3.841 4.024 9.700 1.00 0.00 C ATOM 0 H THR A 34 -5.851 3.360 7.885 1.00 0.00 H new ATOM 0 HA THR A 34 -6.857 5.631 9.209 1.00 0.00 H new ATOM 0 HB THR A 34 -5.849 3.558 10.253 1.00 0.00 H new ATOM 0 HG1 THR A 34 -4.822 4.794 11.958 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.401 3.493 10.544 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.864 3.367 8.831 1.00 0.00 H new ATOM 0 HG23 THR A 34 -3.241 4.905 9.473 1.00 0.00 H new ATOM 478 N HIS A 35 -4.253 6.091 7.344 1.00 0.00 N ATOM 479 CA HIS A 35 -3.326 7.084 6.813 1.00 0.00 C ATOM 480 C HIS A 35 -4.062 8.115 5.962 1.00 0.00 C ATOM 481 O HIS A 35 -4.647 7.779 4.932 1.00 0.00 O ATOM 482 CB HIS A 35 -2.237 6.404 5.982 1.00 0.00 C ATOM 483 CG HIS A 35 -1.157 5.778 6.809 1.00 0.00 C ATOM 484 ND1 HIS A 35 -0.481 6.455 7.802 1.00 0.00 N ATOM 485 CD2 HIS A 35 -0.637 4.528 6.787 1.00 0.00 C ATOM 486 CE1 HIS A 35 0.409 5.650 8.354 1.00 0.00 C ATOM 487 NE2 HIS A 35 0.335 4.475 7.757 1.00 0.00 N ATOM 0 H HIS A 35 -4.288 5.220 6.814 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.862 7.598 7.655 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.694 5.638 5.356 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.791 7.139 5.312 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.931 3.723 6.130 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.083 5.909 9.157 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.907 3.660 7.980 1.00 0.00 H new