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 110:sc= -1.51 USER MOD Set 1.2: A 18 CYS SG : rot -58:sc= -0.14 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.01 K(o=-3.4,f=-8.9!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.794 K(o=-3.4,f=-6) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 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+ 154:sc= -0.163 (180deg=-0.627) USER MOD Single : A 27 GLN : amide:sc= -1.03 K(o=-1,f=-2.3!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0376 K(o=-0.038,f=-1.5) USER MOD Single : A 33 LYS NZ :NH3+ -152:sc= -0.191 (180deg=-1.21) USER MOD Single : A 34 THR OG1 : rot -57:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 130 N TYR A 13 3.485 -6.858 0.255 1.00 0.00 N ATOM 131 CA TYR A 13 2.643 -5.766 0.730 1.00 0.00 C ATOM 132 C TYR A 13 3.373 -4.933 1.779 1.00 0.00 C ATOM 133 O TYR A 13 3.570 -5.374 2.910 1.00 0.00 O ATOM 134 CB TYR A 13 1.341 -6.315 1.314 1.00 0.00 C ATOM 135 CG TYR A 13 0.621 -7.275 0.393 1.00 0.00 C ATOM 136 CD1 TYR A 13 -0.211 -6.807 -0.617 1.00 0.00 C ATOM 137 CD2 TYR A 13 0.774 -8.649 0.533 1.00 0.00 C ATOM 138 CE1 TYR A 13 -0.870 -7.680 -1.460 1.00 0.00 C ATOM 139 CE2 TYR A 13 0.119 -9.529 -0.306 1.00 0.00 C ATOM 140 CZ TYR A 13 -0.703 -9.040 -1.301 1.00 0.00 C ATOM 141 OH TYR A 13 -1.357 -9.913 -2.139 1.00 0.00 O ATOM 0 HA TYR A 13 2.410 -5.124 -0.120 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.560 -6.822 2.254 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.678 -5.482 1.547 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.344 -5.743 -0.745 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.416 -9.035 1.311 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.513 -7.300 -2.240 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.249 -10.594 -0.184 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.130 -10.834 -1.893 1.00 0.00 H new ATOM 151 N GLU A 14 3.771 -3.724 1.393 1.00 0.00 N ATOM 152 CA GLU A 14 4.479 -2.828 2.300 1.00 0.00 C ATOM 153 C GLU A 14 3.810 -1.457 2.342 1.00 0.00 C ATOM 154 O GLU A 14 3.594 -0.827 1.307 1.00 0.00 O ATOM 155 CB GLU A 14 5.940 -2.682 1.870 1.00 0.00 C ATOM 156 CG GLU A 14 6.771 -1.832 2.817 1.00 0.00 C ATOM 157 CD GLU A 14 8.230 -1.765 2.412 1.00 0.00 C ATOM 158 OE1 GLU A 14 8.884 -2.827 2.368 1.00 0.00 O ATOM 159 OE2 GLU A 14 8.718 -0.648 2.139 1.00 0.00 O ATOM 0 H GLU A 14 3.615 -3.343 0.460 1.00 0.00 H new ATOM 0 HA GLU A 14 4.444 -3.261 3.300 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.389 -3.673 1.796 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.974 -2.241 0.874 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.360 -0.823 2.849 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.696 -2.239 3.825 1.00 0.00 H new ATOM 166 N CYS A 15 3.484 -1.001 3.547 1.00 0.00 N ATOM 167 CA CYS A 15 2.839 0.294 3.727 1.00 0.00 C ATOM 168 C CYS A 15 3.863 1.424 3.667 1.00 0.00 C ATOM 169 O CYS A 15 4.201 2.025 4.687 1.00 0.00 O ATOM 170 CB CYS A 15 2.095 0.335 5.063 1.00 0.00 C ATOM 171 SG CYS A 15 1.021 1.792 5.270 1.00 0.00 S ATOM 0 H CYS A 15 3.656 -1.510 4.414 1.00 0.00 H new ATOM 0 HA CYS A 15 2.124 0.432 2.916 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.489 -0.566 5.157 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.824 0.316 5.873 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.225 1.423 5.227 1.00 0.00 H new ATOM 176 N CYS A 16 4.352 1.708 2.464 1.00 0.00 N ATOM 177 CA CYS A 16 5.336 2.766 2.269 1.00 0.00 C ATOM 178 C CYS A 16 4.992 3.991 3.111 1.00 0.00 C ATOM 179 O CYS A 16 5.880 4.704 3.578 1.00 0.00 O ATOM 180 CB CYS A 16 5.413 3.153 0.791 1.00 0.00 C ATOM 181 SG CYS A 16 6.580 2.148 -0.181 1.00 0.00 S ATOM 0 H CYS A 16 4.083 1.220 1.610 1.00 0.00 H new ATOM 0 HA CYS A 16 6.307 2.389 2.590 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.420 3.064 0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.702 4.201 0.716 1.00 0.00 H new ATOM 0 HG CYS A 16 6.573 2.549 -1.418 1.00 0.00 H new ATOM 186 N GLU A 17 3.698 4.229 3.299 1.00 0.00 N ATOM 187 CA GLU A 17 3.237 5.368 4.084 1.00 0.00 C ATOM 188 C GLU A 17 4.075 5.533 5.348 1.00 0.00 C ATOM 189 O GLU A 17 4.799 6.517 5.503 1.00 0.00 O ATOM 190 CB GLU A 17 1.762 5.197 4.454 1.00 0.00 C ATOM 191 CG GLU A 17 0.844 5.059 3.252 1.00 0.00 C ATOM 192 CD GLU A 17 0.955 6.230 2.295 1.00 0.00 C ATOM 193 OE1 GLU A 17 0.598 7.358 2.696 1.00 0.00 O ATOM 194 OE2 GLU A 17 1.399 6.020 1.147 1.00 0.00 O ATOM 0 H GLU A 17 2.951 3.649 2.919 1.00 0.00 H new ATOM 0 HA GLU A 17 3.350 6.265 3.476 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.655 4.315 5.085 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.443 6.054 5.047 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.083 4.137 2.721 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.187 4.972 3.595 1.00 0.00 H new ATOM 201 N CYS A 18 3.971 4.563 6.250 1.00 0.00 N ATOM 202 CA CYS A 18 4.717 4.599 7.502 1.00 0.00 C ATOM 203 C CYS A 18 5.938 3.685 7.434 1.00 0.00 C ATOM 204 O CYS A 18 7.023 4.048 7.885 1.00 0.00 O ATOM 205 CB CYS A 18 3.819 4.182 8.668 1.00 0.00 C ATOM 206 SG CYS A 18 3.149 2.494 8.523 1.00 0.00 S ATOM 0 H CYS A 18 3.377 3.742 6.137 1.00 0.00 H new ATOM 0 HA CYS A 18 5.058 5.622 7.663 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.387 4.258 9.595 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.990 4.885 8.744 1.00 0.00 H new ATOM 0 HG CYS A 18 2.471 2.390 7.419 1.00 0.00 H new ATOM 211 N GLY A 19 5.751 2.498 6.866 1.00 0.00 N ATOM 212 CA GLY A 19 6.844 1.551 6.749 1.00 0.00 C ATOM 213 C GLY A 19 6.529 0.218 7.399 1.00 0.00 C ATOM 214 O GLY A 19 7.426 -0.471 7.885 1.00 0.00 O ATOM 0 H GLY A 19 4.862 2.175 6.485 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.072 1.393 5.695 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.737 1.974 7.209 1.00 0.00 H new ATOM 218 N LYS A 20 5.251 -0.145 7.410 1.00 0.00 N ATOM 219 CA LYS A 20 4.819 -1.404 8.006 1.00 0.00 C ATOM 220 C LYS A 20 4.686 -2.491 6.944 1.00 0.00 C ATOM 221 O LYS A 20 4.582 -2.200 5.753 1.00 0.00 O ATOM 222 CB LYS A 20 3.483 -1.217 8.729 1.00 0.00 C ATOM 223 CG LYS A 20 3.297 -2.150 9.913 1.00 0.00 C ATOM 224 CD LYS A 20 1.860 -2.144 10.407 1.00 0.00 C ATOM 225 CE LYS A 20 1.737 -2.807 11.771 1.00 0.00 C ATOM 226 NZ LYS A 20 1.890 -4.286 11.685 1.00 0.00 N ATOM 0 H LYS A 20 4.496 0.415 7.013 1.00 0.00 H new ATOM 0 HA LYS A 20 5.575 -1.715 8.727 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.407 -0.186 9.074 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.670 -1.376 8.020 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.580 -3.163 9.627 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.962 -1.849 10.722 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.499 -1.117 10.466 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.225 -2.664 9.690 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.495 -2.402 12.441 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.766 -2.567 12.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.800 -4.700 12.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.151 -4.676 11.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.826 -4.516 11.295 1.00 0.00 H new ATOM 240 N VAL A 21 4.691 -3.746 7.385 1.00 0.00 N ATOM 241 CA VAL A 21 4.568 -4.876 6.472 1.00 0.00 C ATOM 242 C VAL A 21 3.380 -5.756 6.844 1.00 0.00 C ATOM 243 O VAL A 21 2.969 -5.806 8.003 1.00 0.00 O ATOM 244 CB VAL A 21 5.847 -5.735 6.468 1.00 0.00 C ATOM 245 CG1 VAL A 21 5.777 -6.792 5.376 1.00 0.00 C ATOM 246 CG2 VAL A 21 7.077 -4.857 6.294 1.00 0.00 C ATOM 0 H VAL A 21 4.779 -4.005 8.368 1.00 0.00 H new ATOM 0 HA VAL A 21 4.413 -4.463 5.475 1.00 0.00 H new ATOM 0 HB VAL A 21 5.925 -6.244 7.428 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.689 -7.389 5.388 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.917 -7.439 5.550 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.675 -6.306 4.406 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.972 -5.480 6.293 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.009 -4.319 5.349 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.133 -4.142 7.115 1.00 0.00 H new ATOM 256 N PHE A 22 2.832 -6.450 5.852 1.00 0.00 N ATOM 257 CA PHE A 22 1.689 -7.329 6.074 1.00 0.00 C ATOM 258 C PHE A 22 1.822 -8.610 5.256 1.00 0.00 C ATOM 259 O PHE A 22 2.752 -8.761 4.464 1.00 0.00 O ATOM 260 CB PHE A 22 0.388 -6.611 5.710 1.00 0.00 C ATOM 261 CG PHE A 22 0.192 -5.316 6.446 1.00 0.00 C ATOM 262 CD1 PHE A 22 0.903 -4.184 6.085 1.00 0.00 C ATOM 263 CD2 PHE A 22 -0.704 -5.232 7.499 1.00 0.00 C ATOM 264 CE1 PHE A 22 0.725 -2.992 6.761 1.00 0.00 C ATOM 265 CE2 PHE A 22 -0.887 -4.042 8.179 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.172 -2.921 7.809 1.00 0.00 C ATOM 0 H PHE A 22 3.161 -6.421 4.887 1.00 0.00 H new ATOM 0 HA PHE A 22 1.666 -7.594 7.131 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.378 -6.415 4.638 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.453 -7.271 5.922 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.605 -4.233 5.266 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.266 -6.106 7.792 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.287 -2.117 6.470 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.588 -3.990 8.999 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.314 -1.990 8.338 1.00 0.00 H new ATOM 276 N SER A 23 0.885 -9.532 5.456 1.00 0.00 N ATOM 277 CA SER A 23 0.899 -10.803 4.741 1.00 0.00 C ATOM 278 C SER A 23 -0.148 -10.813 3.631 1.00 0.00 C ATOM 279 O SER A 23 0.119 -11.261 2.516 1.00 0.00 O ATOM 280 CB SER A 23 0.643 -11.960 5.710 1.00 0.00 C ATOM 281 OG SER A 23 1.813 -12.280 6.443 1.00 0.00 O ATOM 0 H SER A 23 0.107 -9.423 6.107 1.00 0.00 H new ATOM 0 HA SER A 23 1.883 -10.927 4.290 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.159 -11.692 6.398 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.307 -12.836 5.155 1.00 0.00 H new ATOM 0 HG SER A 23 1.623 -13.021 7.056 1.00 0.00 H new ATOM 287 N ARG A 24 -1.339 -10.316 3.945 1.00 0.00 N ATOM 288 CA ARG A 24 -2.427 -10.269 2.976 1.00 0.00 C ATOM 289 C ARG A 24 -2.889 -8.833 2.746 1.00 0.00 C ATOM 290 O ARG A 24 -3.151 -8.094 3.696 1.00 0.00 O ATOM 291 CB ARG A 24 -3.603 -11.123 3.454 1.00 0.00 C ATOM 292 CG ARG A 24 -3.248 -12.587 3.658 1.00 0.00 C ATOM 293 CD ARG A 24 -4.419 -13.369 4.233 1.00 0.00 C ATOM 294 NE ARG A 24 -3.977 -14.495 5.051 1.00 0.00 N ATOM 295 CZ ARG A 24 -3.313 -14.357 6.193 1.00 0.00 C ATOM 296 NH1 ARG A 24 -3.018 -13.148 6.651 1.00 0.00 N ATOM 297 NH2 ARG A 24 -2.945 -15.430 6.882 1.00 0.00 N ATOM 0 H ARG A 24 -1.575 -9.940 4.863 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.056 -10.669 2.033 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.980 -10.715 4.392 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.412 -11.052 2.727 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.948 -13.026 2.706 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.392 -12.665 4.329 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.038 -12.704 4.836 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.044 -13.736 3.419 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.190 -15.439 4.728 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.301 -12.321 6.126 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.508 -13.045 7.528 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.172 -16.362 6.535 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -2.435 -15.323 7.759 1.00 0.00 H new ATOM 311 N LYS A 25 -2.984 -8.443 1.480 1.00 0.00 N ATOM 312 CA LYS A 25 -3.414 -7.096 1.124 1.00 0.00 C ATOM 313 C LYS A 25 -4.508 -6.607 2.068 1.00 0.00 C ATOM 314 O LYS A 25 -4.466 -5.474 2.548 1.00 0.00 O ATOM 315 CB LYS A 25 -3.920 -7.065 -0.320 1.00 0.00 C ATOM 316 CG LYS A 25 -4.177 -5.663 -0.845 1.00 0.00 C ATOM 317 CD LYS A 25 -4.362 -5.657 -2.353 1.00 0.00 C ATOM 318 CE LYS A 25 -5.792 -6.001 -2.740 1.00 0.00 C ATOM 319 NZ LYS A 25 -6.761 -4.982 -2.247 1.00 0.00 N ATOM 0 H LYS A 25 -2.769 -9.041 0.682 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.555 -6.431 1.216 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.189 -7.556 -0.963 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.842 -7.643 -0.386 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.066 -5.252 -0.367 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.343 -5.015 -0.577 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.103 -4.675 -2.749 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.678 -6.374 -2.807 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.866 -6.078 -3.825 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.053 -6.978 -2.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.604 -4.981 -2.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.040 -5.211 -1.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.317 -4.042 -2.268 1.00 0.00 H new ATOM 333 N ASP A 26 -5.485 -7.468 2.330 1.00 0.00 N ATOM 334 CA ASP A 26 -6.589 -7.124 3.218 1.00 0.00 C ATOM 335 C ASP A 26 -6.078 -6.434 4.479 1.00 0.00 C ATOM 336 O ASP A 26 -6.507 -5.329 4.810 1.00 0.00 O ATOM 337 CB ASP A 26 -7.379 -8.378 3.594 1.00 0.00 C ATOM 338 CG ASP A 26 -8.334 -8.138 4.747 1.00 0.00 C ATOM 339 OD1 ASP A 26 -8.787 -6.986 4.911 1.00 0.00 O ATOM 340 OD2 ASP A 26 -8.628 -9.101 5.486 1.00 0.00 O ATOM 0 H ASP A 26 -5.535 -8.409 1.940 1.00 0.00 H new ATOM 0 HA ASP A 26 -7.246 -6.434 2.689 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.941 -8.723 2.726 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.685 -9.175 3.861 1.00 0.00 H new ATOM 345 N GLN A 27 -5.159 -7.093 5.178 1.00 0.00 N ATOM 346 CA GLN A 27 -4.591 -6.543 6.402 1.00 0.00 C ATOM 347 C GLN A 27 -3.939 -5.190 6.140 1.00 0.00 C ATOM 348 O GLN A 27 -3.874 -4.338 7.027 1.00 0.00 O ATOM 349 CB GLN A 27 -3.565 -7.511 6.993 1.00 0.00 C ATOM 350 CG GLN A 27 -4.123 -8.899 7.265 1.00 0.00 C ATOM 351 CD GLN A 27 -5.480 -8.860 7.940 1.00 0.00 C ATOM 352 OE1 GLN A 27 -5.797 -7.920 8.669 1.00 0.00 O ATOM 353 NE2 GLN A 27 -6.290 -9.885 7.700 1.00 0.00 N ATOM 0 H GLN A 27 -4.792 -8.008 4.917 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.401 -6.402 7.117 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.721 -7.596 6.308 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.179 -7.095 7.924 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.205 -9.444 6.325 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.424 -9.451 7.894 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.986 -10.643 7.089 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.216 -9.914 8.127 1.00 0.00 H new ATOM 362 N LEU A 28 -3.457 -4.998 4.917 1.00 0.00 N ATOM 363 CA LEU A 28 -2.808 -3.748 4.537 1.00 0.00 C ATOM 364 C LEU A 28 -3.839 -2.643 4.324 1.00 0.00 C ATOM 365 O LEU A 28 -3.689 -1.533 4.834 1.00 0.00 O ATOM 366 CB LEU A 28 -1.984 -3.944 3.264 1.00 0.00 C ATOM 367 CG LEU A 28 -1.161 -2.740 2.804 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.215 -2.755 3.450 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.041 -2.723 1.288 1.00 0.00 C ATOM 0 H LEU A 28 -3.503 -5.692 4.171 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.145 -3.450 5.349 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.306 -4.784 3.420 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.661 -4.226 2.457 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.676 -1.832 3.117 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.786 -1.891 3.110 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.108 -2.716 4.534 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.739 -3.669 3.169 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.452 -1.859 0.979 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.550 -3.636 0.952 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.035 -2.661 0.845 1.00 0.00 H new ATOM 381 N VAL A 29 -4.886 -2.956 3.568 1.00 0.00 N ATOM 382 CA VAL A 29 -5.944 -1.992 3.290 1.00 0.00 C ATOM 383 C VAL A 29 -6.464 -1.361 4.576 1.00 0.00 C ATOM 384 O VAL A 29 -6.428 -0.141 4.741 1.00 0.00 O ATOM 385 CB VAL A 29 -7.119 -2.648 2.541 1.00 0.00 C ATOM 386 CG1 VAL A 29 -8.240 -1.643 2.321 1.00 0.00 C ATOM 387 CG2 VAL A 29 -6.648 -3.231 1.218 1.00 0.00 C ATOM 0 H VAL A 29 -5.024 -3.870 3.137 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.508 -1.217 2.659 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.508 -3.462 3.153 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.061 -2.125 1.790 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.595 -1.277 3.284 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.868 -0.806 1.730 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.491 -3.690 0.702 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.232 -2.437 0.598 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.882 -3.984 1.404 1.00 0.00 H new ATOM 397 N SER A 30 -6.948 -2.199 5.487 1.00 0.00 N ATOM 398 CA SER A 30 -7.479 -1.723 6.759 1.00 0.00 C ATOM 399 C SER A 30 -6.520 -0.732 7.411 1.00 0.00 C ATOM 400 O SER A 30 -6.930 0.334 7.873 1.00 0.00 O ATOM 401 CB SER A 30 -7.733 -2.901 7.703 1.00 0.00 C ATOM 402 OG SER A 30 -8.214 -2.454 8.958 1.00 0.00 O ATOM 0 H SER A 30 -6.983 -3.211 5.368 1.00 0.00 H new ATOM 0 HA SER A 30 -8.423 -1.214 6.563 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.457 -3.581 7.254 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.810 -3.464 7.843 1.00 0.00 H new ATOM 0 HG SER A 30 -8.370 -3.225 9.542 1.00 0.00 H new ATOM 408 N HIS A 31 -5.241 -1.090 7.446 1.00 0.00 N ATOM 409 CA HIS A 31 -4.222 -0.233 8.041 1.00 0.00 C ATOM 410 C HIS A 31 -4.123 1.093 7.292 1.00 0.00 C ATOM 411 O HIS A 31 -4.308 2.161 7.876 1.00 0.00 O ATOM 412 CB HIS A 31 -2.865 -0.937 8.036 1.00 0.00 C ATOM 413 CG HIS A 31 -1.731 -0.055 8.456 1.00 0.00 C ATOM 414 ND1 HIS A 31 -1.680 0.573 9.683 1.00 0.00 N ATOM 415 CD2 HIS A 31 -0.598 0.302 7.806 1.00 0.00 C ATOM 416 CE1 HIS A 31 -0.567 1.279 9.768 1.00 0.00 C ATOM 417 NE2 HIS A 31 0.108 1.131 8.642 1.00 0.00 N ATOM 0 H HIS A 31 -4.885 -1.968 7.069 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.512 -0.028 9.072 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.910 -1.799 8.702 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.666 -1.318 7.034 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.304 -0.008 6.814 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.261 1.876 10.614 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.007 1.562 8.429 1.00 0.00 H new ATOM 425 N GLN A 32 -3.831 1.016 5.998 1.00 0.00 N ATOM 426 CA GLN A 32 -3.706 2.210 5.171 1.00 0.00 C ATOM 427 C GLN A 32 -4.767 3.241 5.540 1.00 0.00 C ATOM 428 O GLN A 32 -4.491 4.440 5.594 1.00 0.00 O ATOM 429 CB GLN A 32 -3.826 1.845 3.690 1.00 0.00 C ATOM 430 CG GLN A 32 -2.578 1.189 3.122 1.00 0.00 C ATOM 431 CD GLN A 32 -2.545 1.212 1.606 1.00 0.00 C ATOM 432 OE1 GLN A 32 -3.441 1.759 0.963 1.00 0.00 O ATOM 433 NE2 GLN A 32 -1.508 0.618 1.028 1.00 0.00 N ATOM 0 H GLN A 32 -3.677 0.140 5.500 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.723 2.646 5.352 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.673 1.171 3.558 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -4.044 2.747 3.119 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.696 1.699 3.509 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.526 0.156 3.467 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.788 0.177 1.601 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.431 0.603 0.011 1.00 0.00 H new ATOM 442 N LYS A 33 -5.982 2.768 5.794 1.00 0.00 N ATOM 443 CA LYS A 33 -7.085 3.648 6.160 1.00 0.00 C ATOM 444 C LYS A 33 -6.614 4.747 7.107 1.00 0.00 C ATOM 445 O LYS A 33 -6.887 5.928 6.890 1.00 0.00 O ATOM 446 CB LYS A 33 -8.211 2.844 6.814 1.00 0.00 C ATOM 447 CG LYS A 33 -8.709 1.690 5.962 1.00 0.00 C ATOM 448 CD LYS A 33 -10.024 1.137 6.485 1.00 0.00 C ATOM 449 CE LYS A 33 -11.215 1.851 5.865 1.00 0.00 C ATOM 450 NZ LYS A 33 -11.554 3.103 6.596 1.00 0.00 N ATOM 0 H LYS A 33 -6.228 1.779 5.753 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.461 4.115 5.250 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.860 2.454 7.769 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -9.045 3.512 7.029 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.838 2.026 4.933 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -7.960 0.898 5.947 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.084 0.071 6.267 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -10.059 1.243 7.569 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.995 2.087 4.824 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -12.078 1.185 5.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -12.569 3.304 6.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.328 2.988 7.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -11.002 3.893 6.206 1.00 0.00 H new ATOM 464 N THR A 34 -5.903 4.351 8.158 1.00 0.00 N ATOM 465 CA THR A 34 -5.394 5.302 9.138 1.00 0.00 C ATOM 466 C THR A 34 -4.623 6.429 8.461 1.00 0.00 C ATOM 467 O THR A 34 -4.708 7.587 8.871 1.00 0.00 O ATOM 468 CB THR A 34 -4.476 4.613 10.165 1.00 0.00 C ATOM 469 OG1 THR A 34 -3.323 4.074 9.509 1.00 0.00 O ATOM 470 CG2 THR A 34 -5.217 3.501 10.893 1.00 0.00 C ATOM 0 H THR A 34 -5.667 3.378 8.352 1.00 0.00 H new ATOM 0 HA THR A 34 -6.259 5.716 9.655 1.00 0.00 H new ATOM 0 HB THR A 34 -4.162 5.359 10.896 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.607 3.456 8.803 1.00 0.00 H new ATOM 0 HG21 THR A 34 -4.549 3.029 11.613 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.077 3.919 11.416 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.557 2.758 10.172 1.00 0.00 H new ATOM 478 N HIS A 35 -3.871 6.084 7.421 1.00 0.00 N ATOM 479 CA HIS A 35 -3.085 7.069 6.685 1.00 0.00 C ATOM 480 C HIS A 35 -3.958 7.826 5.689 1.00 0.00 C ATOM 481 O HIS A 35 -4.526 7.235 4.772 1.00 0.00 O ATOM 482 CB HIS A 35 -1.930 6.386 5.952 1.00 0.00 C ATOM 483 CG HIS A 35 -0.995 5.650 6.862 1.00 0.00 C ATOM 484 ND1 HIS A 35 -0.258 6.272 7.848 1.00 0.00 N ATOM 485 CD2 HIS A 35 -0.680 4.335 6.932 1.00 0.00 C ATOM 486 CE1 HIS A 35 0.470 5.372 8.484 1.00 0.00 C ATOM 487 NE2 HIS A 35 0.232 4.189 7.948 1.00 0.00 N ATOM 0 H HIS A 35 -3.789 5.130 7.069 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.679 7.783 7.402 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.337 5.688 5.221 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.368 7.137 5.397 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.073 3.548 6.306 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.145 5.570 9.303 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.657 3.309 8.241 1.00 0.00 H new