USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 175 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 -154:sc= 0.237 USER MOD Set 1.2: A 18 CYS SG : rot -125:sc= -0.827 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.763 K(o=-7,f=-9.1) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.868 K(o=-7,f=-11!) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -4.76 K(o=-7,f=-9.4!) USER MOD Set 2.1: A 13 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 24 HIS :FLIP no HD1:sc= 0 F(o=-0.84,f=-0.28) USER MOD Set 2.3: A 25 HIS : no HD1:sc= -0.283 K(o=-0.28,f=-0.79) 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 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 138 N TYR A 13 -4.582 -4.630 -0.138 1.00 0.00 N ATOM 139 CA TYR A 13 -3.560 -3.611 0.072 1.00 0.00 C ATOM 140 C TYR A 13 -2.313 -4.214 0.712 1.00 0.00 C ATOM 141 O TYR A 13 -2.309 -4.543 1.898 1.00 0.00 O ATOM 142 CB TYR A 13 -4.105 -2.486 0.953 1.00 0.00 C ATOM 143 CG TYR A 13 -5.576 -2.207 0.738 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.072 -1.929 -0.530 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.469 -2.221 1.802 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.415 -1.673 -0.731 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.813 -1.967 1.610 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.281 -1.693 0.342 1.00 0.00 C ATOM 149 OH TYR A 13 -9.619 -1.440 0.146 1.00 0.00 O ATOM 0 HA TYR A 13 -3.286 -3.202 -0.900 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.942 -2.744 1.999 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.539 -1.576 0.757 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.397 -1.913 -1.373 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.106 -2.434 2.797 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.784 -1.458 -1.723 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.494 -1.983 2.448 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.091 -1.494 1.003 1.00 0.00 H new ATOM 159 N GLU A 14 -1.258 -4.356 -0.083 1.00 0.00 N ATOM 160 CA GLU A 14 -0.004 -4.920 0.405 1.00 0.00 C ATOM 161 C GLU A 14 1.187 -4.099 -0.081 1.00 0.00 C ATOM 162 O GLU A 14 1.214 -3.638 -1.222 1.00 0.00 O ATOM 163 CB GLU A 14 0.141 -6.372 -0.056 1.00 0.00 C ATOM 164 CG GLU A 14 0.976 -7.227 0.883 1.00 0.00 C ATOM 165 CD GLU A 14 0.142 -7.897 1.958 1.00 0.00 C ATOM 166 OE1 GLU A 14 -1.026 -7.494 2.140 1.00 0.00 O ATOM 167 OE2 GLU A 14 0.657 -8.824 2.617 1.00 0.00 O ATOM 0 H GLU A 14 -1.246 -4.089 -1.067 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.022 -4.892 1.494 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.850 -6.815 -0.152 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.594 -6.386 -1.047 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.499 -7.990 0.306 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.738 -6.606 1.354 1.00 0.00 H new ATOM 174 N CYS A 15 2.171 -3.920 0.795 1.00 0.00 N ATOM 175 CA CYS A 15 3.365 -3.155 0.458 1.00 0.00 C ATOM 176 C CYS A 15 4.311 -3.978 -0.411 1.00 0.00 C ATOM 177 O CYS A 15 4.085 -5.166 -0.641 1.00 0.00 O ATOM 178 CB CYS A 15 4.084 -2.706 1.732 1.00 0.00 C ATOM 179 SG CYS A 15 5.003 -1.143 1.555 1.00 0.00 S ATOM 0 H CYS A 15 2.164 -4.295 1.744 1.00 0.00 H new ATOM 0 HA CYS A 15 3.056 -2.275 -0.106 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.351 -2.595 2.531 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.776 -3.489 2.041 1.00 0.00 H new ATOM 0 HG CYS A 15 5.978 -1.113 2.415 1.00 0.00 H new ATOM 184 N ASP A 16 5.372 -3.338 -0.890 1.00 0.00 N ATOM 185 CA ASP A 16 6.354 -4.010 -1.733 1.00 0.00 C ATOM 186 C ASP A 16 7.698 -4.122 -1.019 1.00 0.00 C ATOM 187 O ASP A 16 8.300 -5.194 -0.970 1.00 0.00 O ATOM 188 CB ASP A 16 6.526 -3.258 -3.053 1.00 0.00 C ATOM 189 CG ASP A 16 7.555 -3.904 -3.959 1.00 0.00 C ATOM 190 OD1 ASP A 16 7.177 -4.801 -4.743 1.00 0.00 O ATOM 191 OD2 ASP A 16 8.739 -3.514 -3.885 1.00 0.00 O ATOM 0 H ASP A 16 5.574 -2.355 -0.709 1.00 0.00 H new ATOM 0 HA ASP A 16 5.988 -5.015 -1.942 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.568 -3.214 -3.570 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.823 -2.230 -2.846 1.00 0.00 H new ATOM 196 N VAL A 17 8.163 -3.005 -0.467 1.00 0.00 N ATOM 197 CA VAL A 17 9.435 -2.977 0.245 1.00 0.00 C ATOM 198 C VAL A 17 9.412 -3.912 1.449 1.00 0.00 C ATOM 199 O VAL A 17 10.233 -4.824 1.557 1.00 0.00 O ATOM 200 CB VAL A 17 9.781 -1.554 0.721 1.00 0.00 C ATOM 201 CG1 VAL A 17 11.067 -1.560 1.533 1.00 0.00 C ATOM 202 CG2 VAL A 17 9.894 -0.609 -0.466 1.00 0.00 C ATOM 0 H VAL A 17 7.678 -2.108 -0.499 1.00 0.00 H new ATOM 0 HA VAL A 17 10.198 -3.313 -0.458 1.00 0.00 H new ATOM 0 HB VAL A 17 8.976 -1.199 1.364 1.00 0.00 H new ATOM 0 HG11 VAL A 17 11.295 -0.546 1.861 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.944 -2.204 2.404 1.00 0.00 H new ATOM 0 HG13 VAL A 17 11.884 -1.935 0.917 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.139 0.392 -0.112 1.00 0.00 H new ATOM 0 HG22 VAL A 17 10.679 -0.959 -1.136 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.945 -0.582 -1.002 1.00 0.00 H new ATOM 212 N CYS A 18 8.466 -3.681 2.353 1.00 0.00 N ATOM 213 CA CYS A 18 8.334 -4.502 3.550 1.00 0.00 C ATOM 214 C CYS A 18 7.346 -5.642 3.323 1.00 0.00 C ATOM 215 O CYS A 18 7.394 -6.665 4.006 1.00 0.00 O ATOM 216 CB CYS A 18 7.878 -3.646 4.734 1.00 0.00 C ATOM 217 SG CYS A 18 6.140 -3.111 4.638 1.00 0.00 S ATOM 0 H CYS A 18 7.779 -2.931 2.279 1.00 0.00 H new ATOM 0 HA CYS A 18 9.311 -4.931 3.774 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.023 -4.211 5.655 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.516 -2.764 4.798 1.00 0.00 H new ATOM 0 HG CYS A 18 6.078 -1.817 4.745 1.00 0.00 H new ATOM 222 N ARG A 19 6.451 -5.457 2.357 1.00 0.00 N ATOM 223 CA ARG A 19 5.451 -6.469 2.040 1.00 0.00 C ATOM 224 C ARG A 19 4.500 -6.682 3.215 1.00 0.00 C ATOM 225 O ARG A 19 4.269 -7.813 3.643 1.00 0.00 O ATOM 226 CB ARG A 19 6.129 -7.790 1.673 1.00 0.00 C ATOM 227 CG ARG A 19 7.058 -7.686 0.474 1.00 0.00 C ATOM 228 CD ARG A 19 6.279 -7.596 -0.828 1.00 0.00 C ATOM 229 NE ARG A 19 5.801 -8.903 -1.272 1.00 0.00 N ATOM 230 CZ ARG A 19 6.536 -9.753 -1.979 1.00 0.00 C ATOM 231 NH1 ARG A 19 7.777 -9.436 -2.321 1.00 0.00 N ATOM 232 NH2 ARG A 19 6.031 -10.924 -2.345 1.00 0.00 N ATOM 0 H ARG A 19 6.398 -4.617 1.781 1.00 0.00 H new ATOM 0 HA ARG A 19 4.872 -6.116 1.186 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.697 -8.148 2.532 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.362 -8.536 1.464 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.694 -6.807 0.580 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.716 -8.554 0.446 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.430 -6.925 -0.697 1.00 0.00 H new ATOM 0 HD3 ARG A 19 6.913 -7.160 -1.600 1.00 0.00 H new ATOM 0 HE ARG A 19 4.850 -9.178 -1.025 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.169 -8.537 -2.041 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.339 -10.091 -2.864 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.077 -11.172 -2.083 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.597 -11.576 -2.888 1.00 0.00 H new ATOM 246 N LYS A 20 3.953 -5.588 3.732 1.00 0.00 N ATOM 247 CA LYS A 20 3.028 -5.653 4.857 1.00 0.00 C ATOM 248 C LYS A 20 1.581 -5.616 4.374 1.00 0.00 C ATOM 249 O LYS A 20 1.279 -5.030 3.335 1.00 0.00 O ATOM 250 CB LYS A 20 3.284 -4.494 5.823 1.00 0.00 C ATOM 251 CG LYS A 20 2.563 -4.638 7.152 1.00 0.00 C ATOM 252 CD LYS A 20 3.024 -3.592 8.153 1.00 0.00 C ATOM 253 CE LYS A 20 2.043 -3.456 9.308 1.00 0.00 C ATOM 254 NZ LYS A 20 2.109 -4.622 10.232 1.00 0.00 N ATOM 0 H LYS A 20 4.134 -4.644 3.390 1.00 0.00 H new ATOM 0 HA LYS A 20 3.195 -6.596 5.378 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.355 -4.416 6.007 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.973 -3.563 5.350 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.488 -4.545 6.996 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.741 -5.634 7.557 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.007 -3.864 8.539 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.133 -2.630 7.652 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.258 -2.542 9.861 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.031 -3.361 8.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.426 -4.491 11.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.879 -5.492 9.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.068 -4.698 10.627 1.00 0.00 H new ATOM 268 N ALA A 21 0.692 -6.243 5.136 1.00 0.00 N ATOM 269 CA ALA A 21 -0.723 -6.279 4.788 1.00 0.00 C ATOM 270 C ALA A 21 -1.523 -5.297 5.638 1.00 0.00 C ATOM 271 O ALA A 21 -1.404 -5.282 6.863 1.00 0.00 O ATOM 272 CB ALA A 21 -1.272 -7.689 4.949 1.00 0.00 C ATOM 0 H ALA A 21 0.927 -6.733 5.999 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.822 -5.980 3.744 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.330 -7.700 4.686 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.728 -8.368 4.293 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.153 -8.010 5.984 1.00 0.00 H new ATOM 278 N PHE A 22 -2.337 -4.479 4.980 1.00 0.00 N ATOM 279 CA PHE A 22 -3.156 -3.493 5.676 1.00 0.00 C ATOM 280 C PHE A 22 -4.640 -3.743 5.425 1.00 0.00 C ATOM 281 O PHE A 22 -5.010 -4.482 4.513 1.00 0.00 O ATOM 282 CB PHE A 22 -2.782 -2.079 5.226 1.00 0.00 C ATOM 283 CG PHE A 22 -1.326 -1.758 5.406 1.00 0.00 C ATOM 284 CD1 PHE A 22 -0.383 -2.226 4.504 1.00 0.00 C ATOM 285 CD2 PHE A 22 -0.899 -0.990 6.477 1.00 0.00 C ATOM 286 CE1 PHE A 22 0.958 -1.932 4.666 1.00 0.00 C ATOM 287 CE2 PHE A 22 0.440 -0.692 6.644 1.00 0.00 C ATOM 288 CZ PHE A 22 1.370 -1.165 5.738 1.00 0.00 C ATOM 0 H PHE A 22 -2.447 -4.479 3.966 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.966 -3.589 6.745 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.045 -1.959 4.175 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.377 -1.358 5.787 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.700 -2.827 3.665 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.621 -0.620 7.190 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.682 -2.302 3.955 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.759 -0.090 7.482 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.417 -0.935 5.868 1.00 0.00 H new ATOM 298 N SER A 23 -5.485 -3.122 6.242 1.00 0.00 N ATOM 299 CA SER A 23 -6.929 -3.280 6.112 1.00 0.00 C ATOM 300 C SER A 23 -7.583 -1.969 5.686 1.00 0.00 C ATOM 301 O SER A 23 -8.688 -1.643 6.120 1.00 0.00 O ATOM 302 CB SER A 23 -7.532 -3.757 7.434 1.00 0.00 C ATOM 303 OG SER A 23 -7.487 -2.735 8.414 1.00 0.00 O ATOM 0 H SER A 23 -5.195 -2.505 7.001 1.00 0.00 H new ATOM 0 HA SER A 23 -7.120 -4.028 5.343 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.565 -4.067 7.275 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.988 -4.631 7.791 1.00 0.00 H new ATOM 0 HG SER A 23 -7.880 -3.065 9.249 1.00 0.00 H new ATOM 309 N HIS A 24 -6.891 -1.220 4.832 1.00 0.00 N ATOM 310 CA HIS A 24 -7.404 0.056 4.346 1.00 0.00 C ATOM 311 C HIS A 24 -6.533 0.596 3.215 1.00 0.00 C ATOM 312 O HIS A 24 -5.377 0.964 3.430 1.00 0.00 O ATOM 313 CB HIS A 24 -7.467 1.072 5.486 1.00 0.00 C ATOM 314 CG HIS A 24 -8.559 2.085 5.325 1.00 0.00 C ATOM 315 ND1 HIS A 24 -9.264 2.460 4.233 1.00 0.00 N flip ATOM 316 CD2 HIS A 24 -9.037 2.848 6.370 1.00 0.00 C flip ATOM 317 CE1 HIS A 24 -10.148 3.432 4.634 1.00 0.00 C flip ATOM 318 NE2 HIS A 24 -9.991 3.647 5.927 1.00 0.00 N flip ATOM 0 H HIS A 24 -5.975 -1.475 4.463 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.410 -0.108 3.960 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.611 0.541 6.427 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -6.510 1.589 5.554 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.686 2.800 7.390 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.857 3.938 3.995 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -10.517 4.316 6.489 1.00 0.00 H new ATOM 326 N HIS A 25 -7.094 0.639 2.011 1.00 0.00 N ATOM 327 CA HIS A 25 -6.368 1.133 0.846 1.00 0.00 C ATOM 328 C HIS A 25 -5.481 2.317 1.221 1.00 0.00 C ATOM 329 O HIS A 25 -4.331 2.404 0.791 1.00 0.00 O ATOM 330 CB HIS A 25 -7.346 1.543 -0.255 1.00 0.00 C ATOM 331 CG HIS A 25 -8.400 2.503 0.207 1.00 0.00 C ATOM 332 ND1 HIS A 25 -8.257 3.872 0.128 1.00 0.00 N ATOM 333 CD2 HIS A 25 -9.619 2.284 0.753 1.00 0.00 C ATOM 334 CE1 HIS A 25 -9.342 4.454 0.607 1.00 0.00 C ATOM 335 NE2 HIS A 25 -10.184 3.512 0.993 1.00 0.00 N ATOM 0 H HIS A 25 -8.049 0.338 1.816 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.733 0.328 0.476 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -6.788 1.995 -1.075 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -7.828 0.650 -0.652 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.064 1.322 0.961 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -9.512 5.519 0.672 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.104 3.671 1.403 1.00 0.00 H new ATOM 343 N ALA A 26 -6.024 3.225 2.025 1.00 0.00 N ATOM 344 CA ALA A 26 -5.282 4.403 2.459 1.00 0.00 C ATOM 345 C ALA A 26 -4.063 4.009 3.287 1.00 0.00 C ATOM 346 O ALA A 26 -2.944 4.438 3.006 1.00 0.00 O ATOM 347 CB ALA A 26 -6.185 5.333 3.254 1.00 0.00 C ATOM 0 H ALA A 26 -6.975 3.168 2.389 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.931 4.929 1.571 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.617 6.208 3.571 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -7.021 5.649 2.630 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.565 4.809 4.131 1.00 0.00 H new ATOM 353 N SER A 27 -4.288 3.191 4.310 1.00 0.00 N ATOM 354 CA SER A 27 -3.209 2.744 5.183 1.00 0.00 C ATOM 355 C SER A 27 -1.982 2.346 4.369 1.00 0.00 C ATOM 356 O SER A 27 -0.850 2.436 4.846 1.00 0.00 O ATOM 357 CB SER A 27 -3.673 1.562 6.037 1.00 0.00 C ATOM 358 OG SER A 27 -2.870 1.426 7.197 1.00 0.00 O ATOM 0 H SER A 27 -5.208 2.824 4.555 1.00 0.00 H new ATOM 0 HA SER A 27 -2.937 3.572 5.837 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.714 1.704 6.326 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.628 0.645 5.450 1.00 0.00 H new ATOM 0 HG SER A 27 -3.187 0.665 7.727 1.00 0.00 H new ATOM 364 N LEU A 28 -2.214 1.907 3.137 1.00 0.00 N ATOM 365 CA LEU A 28 -1.128 1.496 2.254 1.00 0.00 C ATOM 366 C LEU A 28 -0.508 2.701 1.554 1.00 0.00 C ATOM 367 O LEU A 28 0.704 2.911 1.612 1.00 0.00 O ATOM 368 CB LEU A 28 -1.639 0.497 1.215 1.00 0.00 C ATOM 369 CG LEU A 28 -0.581 -0.122 0.301 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.307 -1.077 1.082 1.00 0.00 C ATOM 371 CD2 LEU A 28 -1.241 -0.840 -0.868 1.00 0.00 C ATOM 0 H LEU A 28 -3.144 1.826 2.727 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.360 1.018 2.863 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.155 -0.309 1.738 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.380 0.998 0.592 1.00 0.00 H new ATOM 0 HG LEU A 28 0.043 0.679 -0.095 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.054 -1.508 0.415 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.807 -0.535 1.884 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.302 -1.874 1.508 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.473 -1.275 -1.508 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.889 -1.631 -0.490 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.834 -0.129 -1.444 1.00 0.00 H new ATOM 383 N THR A 29 -1.348 3.494 0.895 1.00 0.00 N ATOM 384 CA THR A 29 -0.883 4.679 0.186 1.00 0.00 C ATOM 385 C THR A 29 -0.189 5.650 1.134 1.00 0.00 C ATOM 386 O THR A 29 0.553 6.530 0.700 1.00 0.00 O ATOM 387 CB THR A 29 -2.047 5.406 -0.515 1.00 0.00 C ATOM 388 OG1 THR A 29 -1.554 6.157 -1.630 1.00 0.00 O ATOM 389 CG2 THR A 29 -2.764 6.336 0.452 1.00 0.00 C ATOM 0 H THR A 29 -2.354 3.336 0.838 1.00 0.00 H new ATOM 0 HA THR A 29 -0.171 4.339 -0.566 1.00 0.00 H new ATOM 0 HB THR A 29 -2.756 4.657 -0.867 1.00 0.00 H new ATOM 0 HG1 THR A 29 -2.300 6.615 -2.071 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.582 6.838 -0.065 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.163 5.757 1.285 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.062 7.080 0.829 1.00 0.00 H new ATOM 397 N GLN A 30 -0.435 5.483 2.429 1.00 0.00 N ATOM 398 CA GLN A 30 0.167 6.347 3.438 1.00 0.00 C ATOM 399 C GLN A 30 1.448 5.728 3.989 1.00 0.00 C ATOM 400 O GLN A 30 2.508 6.355 3.974 1.00 0.00 O ATOM 401 CB GLN A 30 -0.821 6.602 4.577 1.00 0.00 C ATOM 402 CG GLN A 30 -0.289 7.545 5.645 1.00 0.00 C ATOM 403 CD GLN A 30 -1.147 7.556 6.894 1.00 0.00 C ATOM 404 OE1 GLN A 30 -2.220 8.160 6.918 1.00 0.00 O ATOM 405 NE2 GLN A 30 -0.679 6.886 7.940 1.00 0.00 N ATOM 0 H GLN A 30 -1.046 4.758 2.804 1.00 0.00 H new ATOM 0 HA GLN A 30 0.417 7.297 2.965 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.740 7.017 4.163 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.081 5.651 5.041 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.727 7.252 5.909 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.234 8.555 5.238 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.215 6.400 7.876 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.214 6.857 8.808 1.00 0.00 H new ATOM 414 N HIS A 31 1.343 4.496 4.475 1.00 0.00 N ATOM 415 CA HIS A 31 2.493 3.792 5.031 1.00 0.00 C ATOM 416 C HIS A 31 3.667 3.817 4.057 1.00 0.00 C ATOM 417 O HIS A 31 4.811 4.035 4.456 1.00 0.00 O ATOM 418 CB HIS A 31 2.122 2.347 5.364 1.00 0.00 C ATOM 419 CG HIS A 31 3.285 1.405 5.322 1.00 0.00 C ATOM 420 ND1 HIS A 31 4.054 1.108 6.428 1.00 0.00 N ATOM 421 CD2 HIS A 31 3.808 0.690 4.299 1.00 0.00 C ATOM 422 CE1 HIS A 31 5.000 0.252 6.086 1.00 0.00 C ATOM 423 NE2 HIS A 31 4.873 -0.018 4.800 1.00 0.00 N ATOM 0 H HIS A 31 0.473 3.964 4.495 1.00 0.00 H new ATOM 0 HA HIS A 31 2.792 4.302 5.947 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.675 2.315 6.358 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.362 2.005 4.662 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.914 1.490 7.363 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.454 0.678 3.279 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.750 -0.158 6.746 1.00 0.00 H new ATOM 431 N GLN A 32 3.376 3.590 2.781 1.00 0.00 N ATOM 432 CA GLN A 32 4.408 3.585 1.751 1.00 0.00 C ATOM 433 C GLN A 32 5.421 4.699 1.990 1.00 0.00 C ATOM 434 O GLN A 32 6.574 4.606 1.567 1.00 0.00 O ATOM 435 CB GLN A 32 3.778 3.740 0.366 1.00 0.00 C ATOM 436 CG GLN A 32 3.369 2.421 -0.268 1.00 0.00 C ATOM 437 CD GLN A 32 4.559 1.570 -0.665 1.00 0.00 C ATOM 438 OE1 GLN A 32 5.667 1.758 -0.161 1.00 0.00 O ATOM 439 NE2 GLN A 32 4.336 0.626 -1.572 1.00 0.00 N ATOM 0 H GLN A 32 2.434 3.407 2.435 1.00 0.00 H new ATOM 0 HA GLN A 32 4.929 2.629 1.800 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.901 4.383 0.445 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.486 4.245 -0.291 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.746 1.864 0.432 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.759 2.620 -1.149 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.402 0.505 -1.963 1.00 0.00 H new ATOM 0 HE22 GLN A 32 5.099 0.022 -1.877 1.00 0.00 H new ATOM 448 N ARG A 33 4.984 5.754 2.671 1.00 0.00 N ATOM 449 CA ARG A 33 5.852 6.888 2.964 1.00 0.00 C ATOM 450 C ARG A 33 7.164 6.420 3.588 1.00 0.00 C ATOM 451 O ARG A 33 8.242 6.871 3.201 1.00 0.00 O ATOM 452 CB ARG A 33 5.147 7.866 3.906 1.00 0.00 C ATOM 453 CG ARG A 33 4.205 8.823 3.195 1.00 0.00 C ATOM 454 CD ARG A 33 3.793 9.974 4.100 1.00 0.00 C ATOM 455 NE ARG A 33 4.943 10.750 4.556 1.00 0.00 N ATOM 456 CZ ARG A 33 5.548 11.672 3.816 1.00 0.00 C ATOM 457 NH1 ARG A 33 5.115 11.932 2.590 1.00 0.00 N ATOM 458 NH2 ARG A 33 6.589 12.336 4.302 1.00 0.00 N ATOM 0 H ARG A 33 4.034 5.847 3.030 1.00 0.00 H new ATOM 0 HA ARG A 33 6.076 7.395 2.026 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.584 7.300 4.649 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.898 8.443 4.446 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.690 9.217 2.302 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.318 8.283 2.864 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.104 10.627 3.565 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.255 9.582 4.963 1.00 0.00 H new ATOM 0 HE ARG A 33 5.301 10.574 5.495 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.315 11.423 2.213 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.582 12.641 2.024 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.925 12.138 5.245 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.053 13.044 3.733 1.00 0.00 H new ATOM 472 N VAL A 34 7.064 5.515 4.556 1.00 0.00 N ATOM 473 CA VAL A 34 8.242 4.986 5.233 1.00 0.00 C ATOM 474 C VAL A 34 9.347 4.656 4.236 1.00 0.00 C ATOM 475 O VAL A 34 10.529 4.861 4.512 1.00 0.00 O ATOM 476 CB VAL A 34 7.902 3.721 6.044 1.00 0.00 C ATOM 477 CG1 VAL A 34 6.792 4.009 7.042 1.00 0.00 C ATOM 478 CG2 VAL A 34 7.513 2.581 5.115 1.00 0.00 C ATOM 0 H VAL A 34 6.179 5.133 4.889 1.00 0.00 H new ATOM 0 HA VAL A 34 8.591 5.762 5.914 1.00 0.00 H new ATOM 0 HB VAL A 34 8.789 3.418 6.601 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.566 3.104 7.606 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.114 4.793 7.728 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.900 4.337 6.509 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.276 1.696 5.705 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.641 2.871 4.529 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.343 2.359 4.444 1.00 0.00 H new ATOM 488 N HIS A 35 8.954 4.143 3.074 1.00 0.00 N ATOM 489 CA HIS A 35 9.912 3.785 2.034 1.00 0.00 C ATOM 490 C HIS A 35 10.110 4.941 1.057 1.00 0.00 C ATOM 491 O HIS A 35 9.148 5.463 0.495 1.00 0.00 O ATOM 492 CB HIS A 35 9.438 2.542 1.281 1.00 0.00 C ATOM 493 CG HIS A 35 8.987 1.432 2.181 1.00 0.00 C ATOM 494 ND1 HIS A 35 9.790 0.882 3.158 1.00 0.00 N ATOM 495 CD2 HIS A 35 7.808 0.772 2.248 1.00 0.00 C ATOM 496 CE1 HIS A 35 9.124 -0.070 3.786 1.00 0.00 C ATOM 497 NE2 HIS A 35 7.918 -0.157 3.254 1.00 0.00 N ATOM 0 H HIS A 35 7.980 3.966 2.829 1.00 0.00 H new ATOM 0 HA HIS A 35 10.867 3.569 2.513 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.617 2.819 0.620 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.248 2.179 0.648 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.748 1.166 3.363 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.942 0.944 1.626 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.501 -0.675 4.597 1.00 0.00 H new