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 140:sc= -0.462 USER MOD Set 1.2: A 18 CYS SG : rot -46:sc= -0.944 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.104 K(o=-1.8,f=-6) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.522 K(o=-1.8,f=-6.1!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0.11 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.209 X(o=-0.21,f=-0.21) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.295 K(o=-0.29,f=-0.89) USER MOD Single : A 33 LYS NZ :NH3+ -132:sc= 0 (180deg=-0.45) USER MOD Single : A 34 THR OG1 : rot -74:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 130 N TYR A 13 3.707 -6.656 0.477 1.00 0.00 N ATOM 131 CA TYR A 13 2.952 -5.466 0.847 1.00 0.00 C ATOM 132 C TYR A 13 3.662 -4.692 1.954 1.00 0.00 C ATOM 133 O TYR A 13 3.660 -5.104 3.114 1.00 0.00 O ATOM 134 CB TYR A 13 1.543 -5.851 1.303 1.00 0.00 C ATOM 135 CG TYR A 13 0.823 -6.763 0.335 1.00 0.00 C ATOM 136 CD1 TYR A 13 0.106 -6.245 -0.736 1.00 0.00 C ATOM 137 CD2 TYR A 13 0.860 -8.143 0.493 1.00 0.00 C ATOM 138 CE1 TYR A 13 -0.554 -7.075 -1.621 1.00 0.00 C ATOM 139 CE2 TYR A 13 0.204 -8.981 -0.389 1.00 0.00 C ATOM 140 CZ TYR A 13 -0.502 -8.442 -1.444 1.00 0.00 C ATOM 141 OH TYR A 13 -1.157 -9.272 -2.324 1.00 0.00 O ATOM 0 HA TYR A 13 2.880 -4.825 -0.032 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.606 -6.342 2.274 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.954 -4.944 1.442 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.064 -5.175 -0.879 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.411 -8.568 1.319 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.108 -6.656 -2.448 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.244 -10.052 -0.253 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.019 -10.205 -2.058 1.00 0.00 H new ATOM 151 N GLU A 14 4.269 -3.568 1.586 1.00 0.00 N ATOM 152 CA GLU A 14 4.984 -2.736 2.547 1.00 0.00 C ATOM 153 C GLU A 14 4.538 -1.281 2.445 1.00 0.00 C ATOM 154 O GLU A 14 4.929 -0.563 1.523 1.00 0.00 O ATOM 155 CB GLU A 14 6.493 -2.836 2.318 1.00 0.00 C ATOM 156 CG GLU A 14 7.278 -1.687 2.927 1.00 0.00 C ATOM 157 CD GLU A 14 8.756 -1.747 2.592 1.00 0.00 C ATOM 158 OE1 GLU A 14 9.322 -2.860 2.601 1.00 0.00 O ATOM 159 OE2 GLU A 14 9.346 -0.681 2.320 1.00 0.00 O ATOM 0 H GLU A 14 4.280 -3.213 0.630 1.00 0.00 H new ATOM 0 HA GLU A 14 4.751 -3.100 3.548 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.854 -3.775 2.738 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.688 -2.870 1.246 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.867 -0.742 2.571 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.154 -1.701 4.010 1.00 0.00 H new ATOM 166 N CYS A 15 3.716 -0.851 3.397 1.00 0.00 N ATOM 167 CA CYS A 15 3.215 0.518 3.415 1.00 0.00 C ATOM 168 C CYS A 15 4.358 1.517 3.264 1.00 0.00 C ATOM 169 O CYS A 15 5.430 1.345 3.845 1.00 0.00 O ATOM 170 CB CYS A 15 2.455 0.788 4.715 1.00 0.00 C ATOM 171 SG CYS A 15 1.839 2.495 4.875 1.00 0.00 S ATOM 0 H CYS A 15 3.383 -1.432 4.166 1.00 0.00 H new ATOM 0 HA CYS A 15 2.535 0.641 2.572 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.611 0.101 4.779 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.110 0.569 5.558 1.00 0.00 H new ATOM 0 HG CYS A 15 0.649 2.480 5.398 1.00 0.00 H new ATOM 176 N CYS A 16 4.122 2.564 2.480 1.00 0.00 N ATOM 177 CA CYS A 16 5.130 3.592 2.251 1.00 0.00 C ATOM 178 C CYS A 16 4.882 4.804 3.144 1.00 0.00 C ATOM 179 O CYS A 16 5.821 5.472 3.575 1.00 0.00 O ATOM 180 CB CYS A 16 5.130 4.018 0.782 1.00 0.00 C ATOM 181 SG CYS A 16 3.468 4.285 0.085 1.00 0.00 S ATOM 0 H CYS A 16 3.240 2.723 1.992 1.00 0.00 H new ATOM 0 HA CYS A 16 6.105 3.172 2.500 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.706 4.938 0.682 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.641 3.256 0.194 1.00 0.00 H new ATOM 0 HG CYS A 16 3.572 4.644 -1.160 1.00 0.00 H new ATOM 186 N GLU A 17 3.611 5.082 3.417 1.00 0.00 N ATOM 187 CA GLU A 17 3.240 6.214 4.257 1.00 0.00 C ATOM 188 C GLU A 17 4.063 6.230 5.542 1.00 0.00 C ATOM 189 O GLU A 17 4.738 7.214 5.848 1.00 0.00 O ATOM 190 CB GLU A 17 1.749 6.161 4.595 1.00 0.00 C ATOM 191 CG GLU A 17 0.847 6.523 3.427 1.00 0.00 C ATOM 192 CD GLU A 17 -0.522 5.878 3.524 1.00 0.00 C ATOM 193 OE1 GLU A 17 -0.585 4.635 3.635 1.00 0.00 O ATOM 194 OE2 GLU A 17 -1.530 6.615 3.491 1.00 0.00 O ATOM 0 H GLU A 17 2.821 4.539 3.069 1.00 0.00 H new ATOM 0 HA GLU A 17 3.447 7.129 3.701 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.499 5.158 4.939 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.548 6.841 5.423 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.732 7.606 3.384 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.324 6.216 2.496 1.00 0.00 H new ATOM 201 N CYS A 18 4.002 5.134 6.291 1.00 0.00 N ATOM 202 CA CYS A 18 4.739 5.021 7.543 1.00 0.00 C ATOM 203 C CYS A 18 5.907 4.049 7.400 1.00 0.00 C ATOM 204 O CYS A 18 7.027 4.343 7.815 1.00 0.00 O ATOM 205 CB CYS A 18 3.810 4.557 8.666 1.00 0.00 C ATOM 206 SG CYS A 18 3.120 2.889 8.419 1.00 0.00 S ATOM 0 H CYS A 18 3.449 4.311 6.052 1.00 0.00 H new ATOM 0 HA CYS A 18 5.136 6.005 7.792 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.358 4.576 9.608 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.989 5.268 8.761 1.00 0.00 H new ATOM 0 HG CYS A 18 2.686 2.775 7.199 1.00 0.00 H new ATOM 211 N GLY A 19 5.636 2.889 6.810 1.00 0.00 N ATOM 212 CA GLY A 19 6.673 1.891 6.622 1.00 0.00 C ATOM 213 C GLY A 19 6.308 0.553 7.234 1.00 0.00 C ATOM 214 O GLY A 19 7.184 -0.239 7.581 1.00 0.00 O ATOM 0 H GLY A 19 4.716 2.622 6.459 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.859 1.761 5.556 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.602 2.249 7.066 1.00 0.00 H new ATOM 218 N LYS A 20 5.011 0.301 7.369 1.00 0.00 N ATOM 219 CA LYS A 20 4.531 -0.950 7.944 1.00 0.00 C ATOM 220 C LYS A 20 4.463 -2.045 6.885 1.00 0.00 C ATOM 221 O LYS A 20 4.218 -1.772 5.710 1.00 0.00 O ATOM 222 CB LYS A 20 3.150 -0.749 8.574 1.00 0.00 C ATOM 223 CG LYS A 20 2.849 -1.722 9.701 1.00 0.00 C ATOM 224 CD LYS A 20 1.620 -1.299 10.488 1.00 0.00 C ATOM 225 CE LYS A 20 1.305 -2.286 11.602 1.00 0.00 C ATOM 226 NZ LYS A 20 -0.148 -2.310 11.927 1.00 0.00 N ATOM 0 H LYS A 20 4.273 0.947 7.088 1.00 0.00 H new ATOM 0 HA LYS A 20 5.235 -1.259 8.717 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.079 0.270 8.956 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.388 -0.854 7.801 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.694 -2.720 9.290 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.708 -1.783 10.370 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.782 -0.308 10.913 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.765 -1.222 9.816 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.627 -3.284 11.305 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.872 -2.020 12.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.322 -2.995 12.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.451 -1.364 12.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.688 -2.588 11.083 1.00 0.00 H new ATOM 240 N VAL A 21 4.680 -3.287 7.308 1.00 0.00 N ATOM 241 CA VAL A 21 4.641 -4.423 6.396 1.00 0.00 C ATOM 242 C VAL A 21 3.475 -5.350 6.722 1.00 0.00 C ATOM 243 O VAL A 21 2.924 -5.309 7.823 1.00 0.00 O ATOM 244 CB VAL A 21 5.952 -5.230 6.447 1.00 0.00 C ATOM 245 CG1 VAL A 21 5.965 -6.298 5.365 1.00 0.00 C ATOM 246 CG2 VAL A 21 7.152 -4.304 6.309 1.00 0.00 C ATOM 0 H VAL A 21 4.885 -3.531 8.277 1.00 0.00 H new ATOM 0 HA VAL A 21 4.511 -4.018 5.392 1.00 0.00 H new ATOM 0 HB VAL A 21 6.015 -5.728 7.415 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.899 -6.857 5.417 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.126 -6.978 5.515 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.879 -5.826 4.386 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.070 -4.890 6.347 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.097 -3.777 5.356 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.149 -3.581 7.125 1.00 0.00 H new ATOM 256 N PHE A 22 3.103 -6.186 5.759 1.00 0.00 N ATOM 257 CA PHE A 22 2.001 -7.123 5.943 1.00 0.00 C ATOM 258 C PHE A 22 2.215 -8.384 5.110 1.00 0.00 C ATOM 259 O PHE A 22 3.192 -8.493 4.369 1.00 0.00 O ATOM 260 CB PHE A 22 0.674 -6.465 5.560 1.00 0.00 C ATOM 261 CG PHE A 22 0.357 -5.239 6.368 1.00 0.00 C ATOM 262 CD1 PHE A 22 0.918 -4.014 6.042 1.00 0.00 C ATOM 263 CD2 PHE A 22 -0.501 -5.311 7.453 1.00 0.00 C ATOM 264 CE1 PHE A 22 0.630 -2.885 6.785 1.00 0.00 C ATOM 265 CE2 PHE A 22 -0.794 -4.185 8.199 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.229 -2.970 7.864 1.00 0.00 C ATOM 0 H PHE A 22 3.549 -6.234 4.843 1.00 0.00 H new ATOM 0 HA PHE A 22 1.968 -7.404 6.996 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.702 -6.197 4.504 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.131 -7.190 5.684 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.588 -3.941 5.198 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.946 -6.258 7.719 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.076 -1.937 6.523 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.464 -4.255 9.043 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.458 -2.088 8.444 1.00 0.00 H new ATOM 276 N SER A 23 1.294 -9.334 5.239 1.00 0.00 N ATOM 277 CA SER A 23 1.383 -10.590 4.503 1.00 0.00 C ATOM 278 C SER A 23 0.299 -10.670 3.432 1.00 0.00 C ATOM 279 O SER A 23 0.538 -11.156 2.327 1.00 0.00 O ATOM 280 CB SER A 23 1.259 -11.777 5.460 1.00 0.00 C ATOM 281 OG SER A 23 2.455 -11.964 6.198 1.00 0.00 O ATOM 0 H SER A 23 0.478 -9.258 5.846 1.00 0.00 H new ATOM 0 HA SER A 23 2.356 -10.627 4.014 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.428 -11.611 6.145 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.031 -12.681 4.895 1.00 0.00 H new ATOM 0 HG SER A 23 2.350 -12.727 6.804 1.00 0.00 H new ATOM 287 N ARG A 24 -0.893 -10.189 3.770 1.00 0.00 N ATOM 288 CA ARG A 24 -2.015 -10.207 2.839 1.00 0.00 C ATOM 289 C ARG A 24 -2.554 -8.798 2.610 1.00 0.00 C ATOM 290 O ARG A 24 -2.861 -8.077 3.559 1.00 0.00 O ATOM 291 CB ARG A 24 -3.130 -11.111 3.368 1.00 0.00 C ATOM 292 CG ARG A 24 -2.672 -12.528 3.673 1.00 0.00 C ATOM 293 CD ARG A 24 -2.089 -12.635 5.074 1.00 0.00 C ATOM 294 NE ARG A 24 -1.643 -13.992 5.379 1.00 0.00 N ATOM 295 CZ ARG A 24 -0.986 -14.319 6.486 1.00 0.00 C ATOM 296 NH1 ARG A 24 -0.701 -13.391 7.389 1.00 0.00 N ATOM 297 NH2 ARG A 24 -0.614 -15.576 6.692 1.00 0.00 N ATOM 0 H ARG A 24 -1.107 -9.782 4.681 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.658 -10.600 1.887 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.545 -10.669 4.274 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -3.935 -11.148 2.634 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.514 -13.213 3.575 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.924 -12.835 2.942 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.249 -11.947 5.171 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.839 -12.327 5.803 1.00 0.00 H new ATOM 0 HE ARG A 24 -1.847 -14.729 4.705 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.986 -12.424 7.234 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.196 -13.644 8.239 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.833 -16.293 6.000 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.109 -15.826 7.543 1.00 0.00 H new ATOM 311 N LYS A 25 -2.666 -8.412 1.343 1.00 0.00 N ATOM 312 CA LYS A 25 -3.168 -7.090 0.987 1.00 0.00 C ATOM 313 C LYS A 25 -4.298 -6.668 1.921 1.00 0.00 C ATOM 314 O LYS A 25 -4.316 -5.542 2.420 1.00 0.00 O ATOM 315 CB LYS A 25 -3.660 -7.082 -0.462 1.00 0.00 C ATOM 316 CG LYS A 25 -3.979 -5.693 -0.988 1.00 0.00 C ATOM 317 CD LYS A 25 -4.199 -5.703 -2.491 1.00 0.00 C ATOM 318 CE LYS A 25 -5.499 -6.400 -2.860 1.00 0.00 C ATOM 319 NZ LYS A 25 -5.444 -6.989 -4.226 1.00 0.00 N ATOM 0 H LYS A 25 -2.416 -8.996 0.545 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.349 -6.378 1.090 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.900 -7.536 -1.098 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.552 -7.704 -0.538 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.871 -5.311 -0.491 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.162 -5.014 -0.743 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.216 -4.679 -2.864 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.364 -6.206 -2.979 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.709 -7.186 -2.134 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.322 -5.687 -2.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.349 -7.455 -4.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.269 -6.236 -4.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.675 -7.688 -4.272 1.00 0.00 H new ATOM 333 N ASP A 26 -5.237 -7.578 2.154 1.00 0.00 N ATOM 334 CA ASP A 26 -6.370 -7.300 3.030 1.00 0.00 C ATOM 335 C ASP A 26 -5.907 -6.633 4.322 1.00 0.00 C ATOM 336 O ASP A 26 -6.425 -5.587 4.711 1.00 0.00 O ATOM 337 CB ASP A 26 -7.123 -8.592 3.351 1.00 0.00 C ATOM 338 CG ASP A 26 -8.186 -8.913 2.319 1.00 0.00 C ATOM 339 OD1 ASP A 26 -8.953 -7.998 1.952 1.00 0.00 O ATOM 340 OD2 ASP A 26 -8.252 -10.080 1.878 1.00 0.00 O ATOM 0 H ASP A 26 -5.237 -8.514 1.749 1.00 0.00 H new ATOM 0 HA ASP A 26 -7.041 -6.617 2.509 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.414 -9.418 3.407 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.588 -8.504 4.333 1.00 0.00 H new ATOM 345 N GLN A 27 -4.930 -7.247 4.982 1.00 0.00 N ATOM 346 CA GLN A 27 -4.399 -6.713 6.230 1.00 0.00 C ATOM 347 C GLN A 27 -3.768 -5.342 6.012 1.00 0.00 C ATOM 348 O GLN A 27 -3.648 -4.546 6.944 1.00 0.00 O ATOM 349 CB GLN A 27 -3.366 -7.674 6.822 1.00 0.00 C ATOM 350 CG GLN A 27 -3.922 -9.057 7.120 1.00 0.00 C ATOM 351 CD GLN A 27 -5.274 -9.007 7.804 1.00 0.00 C ATOM 352 OE1 GLN A 27 -5.392 -8.547 8.940 1.00 0.00 O ATOM 353 NE2 GLN A 27 -6.305 -9.482 7.114 1.00 0.00 N ATOM 0 H GLN A 27 -4.491 -8.114 4.673 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.227 -6.604 6.930 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.531 -7.769 6.128 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.969 -7.245 7.742 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.010 -9.617 6.189 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.219 -9.599 7.753 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.162 -9.854 6.175 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.239 -9.475 7.523 1.00 0.00 H new ATOM 362 N LEU A 28 -3.367 -5.071 4.774 1.00 0.00 N ATOM 363 CA LEU A 28 -2.748 -3.795 4.433 1.00 0.00 C ATOM 364 C LEU A 28 -3.805 -2.714 4.229 1.00 0.00 C ATOM 365 O LEU A 28 -3.655 -1.588 4.702 1.00 0.00 O ATOM 366 CB LEU A 28 -1.900 -3.940 3.167 1.00 0.00 C ATOM 367 CG LEU A 28 -1.120 -2.698 2.737 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.243 -2.664 3.411 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.969 -2.661 1.223 1.00 0.00 C ATOM 0 H LEU A 28 -3.460 -5.718 3.991 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.106 -3.497 5.262 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.192 -4.755 3.319 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.555 -4.236 2.347 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.679 -1.815 3.048 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.784 -1.773 3.093 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.113 -2.643 4.493 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.810 -3.552 3.131 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.411 -1.770 0.935 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.432 -3.549 0.889 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.955 -2.637 0.759 1.00 0.00 H new ATOM 381 N VAL A 29 -4.876 -3.066 3.525 1.00 0.00 N ATOM 382 CA VAL A 29 -5.960 -2.127 3.262 1.00 0.00 C ATOM 383 C VAL A 29 -6.497 -1.530 4.558 1.00 0.00 C ATOM 384 O VAL A 29 -6.618 -0.312 4.689 1.00 0.00 O ATOM 385 CB VAL A 29 -7.118 -2.805 2.504 1.00 0.00 C ATOM 386 CG1 VAL A 29 -8.283 -1.841 2.337 1.00 0.00 C ATOM 387 CG2 VAL A 29 -6.642 -3.318 1.154 1.00 0.00 C ATOM 0 H VAL A 29 -5.016 -3.994 3.127 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.546 -1.331 2.643 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.464 -3.657 3.089 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.091 -2.337 1.800 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.639 -1.527 3.318 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.955 -0.968 1.773 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.472 -3.794 0.632 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.269 -2.484 0.559 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.843 -4.044 1.302 1.00 0.00 H new ATOM 397 N SER A 30 -6.815 -2.396 5.515 1.00 0.00 N ATOM 398 CA SER A 30 -7.342 -1.955 6.801 1.00 0.00 C ATOM 399 C SER A 30 -6.412 -0.932 7.447 1.00 0.00 C ATOM 400 O SER A 30 -6.865 0.047 8.042 1.00 0.00 O ATOM 401 CB SER A 30 -7.531 -3.151 7.736 1.00 0.00 C ATOM 402 OG SER A 30 -7.933 -2.729 9.028 1.00 0.00 O ATOM 0 H SER A 30 -6.717 -3.407 5.424 1.00 0.00 H new ATOM 0 HA SER A 30 -8.309 -1.483 6.627 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.279 -3.826 7.321 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.599 -3.712 7.807 1.00 0.00 H new ATOM 0 HG SER A 30 -8.049 -3.512 9.606 1.00 0.00 H new ATOM 408 N HIS A 31 -5.109 -1.165 7.324 1.00 0.00 N ATOM 409 CA HIS A 31 -4.114 -0.265 7.895 1.00 0.00 C ATOM 410 C HIS A 31 -4.092 1.065 7.146 1.00 0.00 C ATOM 411 O HIS A 31 -4.226 2.129 7.749 1.00 0.00 O ATOM 412 CB HIS A 31 -2.729 -0.910 7.855 1.00 0.00 C ATOM 413 CG HIS A 31 -1.608 0.067 8.037 1.00 0.00 C ATOM 414 ND1 HIS A 31 -1.378 0.736 9.220 1.00 0.00 N ATOM 415 CD2 HIS A 31 -0.649 0.485 7.177 1.00 0.00 C ATOM 416 CE1 HIS A 31 -0.327 1.525 9.080 1.00 0.00 C ATOM 417 NE2 HIS A 31 0.134 1.390 7.850 1.00 0.00 N ATOM 0 H HIS A 31 -4.718 -1.970 6.834 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.386 -0.073 8.933 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.668 -1.670 8.634 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.603 -1.422 6.901 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.932 0.638 10.071 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.524 0.166 6.153 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.085 2.170 9.842 1.00 0.00 H new ATOM 425 N GLN A 32 -3.920 0.994 5.830 1.00 0.00 N ATOM 426 CA GLN A 32 -3.879 2.192 5.000 1.00 0.00 C ATOM 427 C GLN A 32 -5.064 3.104 5.301 1.00 0.00 C ATOM 428 O GLN A 32 -5.037 4.296 4.996 1.00 0.00 O ATOM 429 CB GLN A 32 -3.875 1.812 3.519 1.00 0.00 C ATOM 430 CG GLN A 32 -2.555 1.224 3.045 1.00 0.00 C ATOM 431 CD GLN A 32 -2.508 1.033 1.542 1.00 0.00 C ATOM 432 OE1 GLN A 32 -3.488 1.286 0.841 1.00 0.00 O ATOM 433 NE2 GLN A 32 -1.364 0.585 1.038 1.00 0.00 N ATOM 0 H GLN A 32 -3.807 0.120 5.316 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.961 2.732 5.231 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.671 1.091 3.335 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -4.103 2.697 2.925 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.739 1.879 3.350 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.392 0.264 3.535 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.577 0.388 1.656 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.272 0.438 0.033 1.00 0.00 H new ATOM 442 N LYS A 33 -6.105 2.535 5.900 1.00 0.00 N ATOM 443 CA LYS A 33 -7.301 3.295 6.242 1.00 0.00 C ATOM 444 C LYS A 33 -7.093 4.084 7.531 1.00 0.00 C ATOM 445 O LYS A 33 -8.044 4.611 8.110 1.00 0.00 O ATOM 446 CB LYS A 33 -8.500 2.357 6.394 1.00 0.00 C ATOM 447 CG LYS A 33 -9.003 1.795 5.076 1.00 0.00 C ATOM 448 CD LYS A 33 -9.978 0.650 5.293 1.00 0.00 C ATOM 449 CE LYS A 33 -11.411 1.149 5.392 1.00 0.00 C ATOM 450 NZ LYS A 33 -11.768 1.541 6.784 1.00 0.00 N ATOM 0 H LYS A 33 -6.144 1.549 6.159 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.498 3.999 5.433 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -8.224 1.531 7.050 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -9.312 2.895 6.883 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.490 2.585 4.505 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.158 1.447 4.482 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -9.895 -0.061 4.471 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -9.714 0.114 6.205 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -11.544 2.004 4.729 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -12.091 0.370 5.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -12.682 1.116 7.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.033 1.205 7.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -11.839 2.577 6.846 1.00 0.00 H new ATOM 464 N THR A 34 -5.843 4.164 7.976 1.00 0.00 N ATOM 465 CA THR A 34 -5.510 4.889 9.196 1.00 0.00 C ATOM 466 C THR A 34 -4.803 6.202 8.880 1.00 0.00 C ATOM 467 O THR A 34 -4.861 7.153 9.660 1.00 0.00 O ATOM 468 CB THR A 34 -4.614 4.047 10.123 1.00 0.00 C ATOM 469 OG1 THR A 34 -3.310 3.905 9.549 1.00 0.00 O ATOM 470 CG2 THR A 34 -5.221 2.672 10.361 1.00 0.00 C ATOM 0 H THR A 34 -5.044 3.735 7.509 1.00 0.00 H new ATOM 0 HA THR A 34 -6.451 5.099 9.705 1.00 0.00 H new ATOM 0 HB THR A 34 -4.535 4.563 11.080 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.350 3.276 8.799 1.00 0.00 H new ATOM 0 HG21 THR A 34 -4.570 2.096 11.019 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.201 2.782 10.826 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.328 2.152 9.409 1.00 0.00 H new ATOM 478 N HIS A 35 -4.137 6.248 7.731 1.00 0.00 N ATOM 479 CA HIS A 35 -3.419 7.446 7.311 1.00 0.00 C ATOM 480 C HIS A 35 -4.370 8.452 6.667 1.00 0.00 C ATOM 481 O HIS A 35 -4.449 8.550 5.443 1.00 0.00 O ATOM 482 CB HIS A 35 -2.304 7.081 6.330 1.00 0.00 C ATOM 483 CG HIS A 35 -1.331 6.081 6.874 1.00 0.00 C ATOM 484 ND1 HIS A 35 -0.510 6.339 7.951 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.052 4.815 6.484 1.00 0.00 C ATOM 486 CE1 HIS A 35 0.233 5.276 8.200 1.00 0.00 C ATOM 487 NE2 HIS A 35 -0.077 4.337 7.324 1.00 0.00 N ATOM 0 H HIS A 35 -4.079 5.470 7.074 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.978 7.904 8.196 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.749 6.683 5.418 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.765 7.987 6.053 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.511 4.281 5.665 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.969 5.189 8.986 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.340 3.407 7.279 1.00 0.00 H new