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 -167:sc= 0.124 USER MOD Set 1.2: A 18 CYS SG : rot -126:sc= -0.85 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.349 K(o=-4.5,f=-7.6) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.42! C(o=-4.5!,f=-6.8!) USER MOD Set 2.1: A 24 HIS : no HD1:sc= -3.72 K(o=-9.1,f=-10!) USER MOD Set 2.2: A 25 HIS : no HD1:sc= -5.39! C(o=-9.1!,f=-11!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -147:sc= 0.108 (180deg=-0.0846) 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=-0.032) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD ----------------------------------------------------------------- ATOM 138 N TYR A 13 -4.686 -5.241 -0.292 1.00 0.00 N ATOM 139 CA TYR A 13 -3.726 -4.158 -0.119 1.00 0.00 C ATOM 140 C TYR A 13 -2.450 -4.662 0.547 1.00 0.00 C ATOM 141 O TYR A 13 -2.421 -4.903 1.754 1.00 0.00 O ATOM 142 CB TYR A 13 -4.340 -3.032 0.715 1.00 0.00 C ATOM 143 CG TYR A 13 -5.724 -2.627 0.260 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.898 -1.667 -0.729 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.857 -3.205 0.819 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.161 -1.293 -1.147 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.124 -2.838 0.406 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.270 -1.882 -0.577 1.00 0.00 C ATOM 149 OH TYR A 13 -9.530 -1.513 -0.991 1.00 0.00 O ATOM 0 HA TYR A 13 -3.471 -3.772 -1.106 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.387 -3.347 1.757 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.684 -2.162 0.675 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.032 -1.205 -1.179 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.746 -3.954 1.589 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.279 -0.544 -1.916 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.995 -3.297 0.851 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.201 -2.023 -0.491 1.00 0.00 H new ATOM 159 N GLU A 14 -1.396 -4.818 -0.248 1.00 0.00 N ATOM 160 CA GLU A 14 -0.117 -5.293 0.264 1.00 0.00 C ATOM 161 C GLU A 14 1.033 -4.442 -0.268 1.00 0.00 C ATOM 162 O GLU A 14 1.135 -4.199 -1.471 1.00 0.00 O ATOM 163 CB GLU A 14 0.099 -6.758 -0.119 1.00 0.00 C ATOM 164 CG GLU A 14 1.034 -7.502 0.819 1.00 0.00 C ATOM 165 CD GLU A 14 0.311 -8.101 2.010 1.00 0.00 C ATOM 166 OE1 GLU A 14 -0.898 -8.386 1.889 1.00 0.00 O ATOM 167 OE2 GLU A 14 0.956 -8.284 3.064 1.00 0.00 O ATOM 0 H GLU A 14 -1.403 -4.622 -1.249 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.136 -5.208 1.351 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.865 -7.266 -0.135 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.501 -6.804 -1.131 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.539 -8.296 0.268 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.806 -6.819 1.173 1.00 0.00 H new ATOM 174 N CYS A 15 1.895 -3.991 0.636 1.00 0.00 N ATOM 175 CA CYS A 15 3.037 -3.166 0.260 1.00 0.00 C ATOM 176 C CYS A 15 3.981 -3.932 -0.662 1.00 0.00 C ATOM 177 O CYS A 15 3.815 -5.133 -0.879 1.00 0.00 O ATOM 178 CB CYS A 15 3.791 -2.702 1.508 1.00 0.00 C ATOM 179 SG CYS A 15 4.794 -1.203 1.256 1.00 0.00 S ATOM 0 H CYS A 15 1.825 -4.183 1.635 1.00 0.00 H new ATOM 0 HA CYS A 15 2.662 -2.294 -0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.072 -2.515 2.305 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.441 -3.508 1.847 1.00 0.00 H new ATOM 0 HG CYS A 15 5.605 -1.049 2.261 1.00 0.00 H new ATOM 184 N ASP A 16 4.973 -3.231 -1.200 1.00 0.00 N ATOM 185 CA ASP A 16 5.945 -3.844 -2.097 1.00 0.00 C ATOM 186 C ASP A 16 7.302 -3.984 -1.414 1.00 0.00 C ATOM 187 O ASP A 16 7.973 -5.008 -1.547 1.00 0.00 O ATOM 188 CB ASP A 16 6.086 -3.015 -3.374 1.00 0.00 C ATOM 189 CG ASP A 16 4.749 -2.722 -4.025 1.00 0.00 C ATOM 190 OD1 ASP A 16 4.176 -3.643 -4.644 1.00 0.00 O ATOM 191 OD2 ASP A 16 4.275 -1.572 -3.916 1.00 0.00 O ATOM 0 H ASP A 16 5.125 -2.237 -1.030 1.00 0.00 H new ATOM 0 HA ASP A 16 5.585 -4.839 -2.357 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.587 -2.075 -3.140 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.722 -3.548 -4.081 1.00 0.00 H new ATOM 196 N VAL A 17 7.701 -2.948 -0.684 1.00 0.00 N ATOM 197 CA VAL A 17 8.978 -2.955 0.020 1.00 0.00 C ATOM 198 C VAL A 17 8.945 -3.911 1.207 1.00 0.00 C ATOM 199 O VAL A 17 9.656 -4.916 1.229 1.00 0.00 O ATOM 200 CB VAL A 17 9.351 -1.547 0.519 1.00 0.00 C ATOM 201 CG1 VAL A 17 10.647 -1.588 1.316 1.00 0.00 C ATOM 202 CG2 VAL A 17 9.466 -0.580 -0.650 1.00 0.00 C ATOM 0 H VAL A 17 7.158 -2.093 -0.564 1.00 0.00 H new ATOM 0 HA VAL A 17 9.731 -3.291 -0.693 1.00 0.00 H new ATOM 0 HB VAL A 17 8.558 -1.193 1.178 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.894 -0.584 1.660 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.525 -2.247 2.176 1.00 0.00 H new ATOM 0 HG13 VAL A 17 11.451 -1.963 0.683 1.00 0.00 H new ATOM 0 HG21 VAL A 17 9.730 0.410 -0.279 1.00 0.00 H new ATOM 0 HG22 VAL A 17 10.238 -0.928 -1.336 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.512 -0.528 -1.174 1.00 0.00 H new ATOM 212 N CYS A 18 8.116 -3.591 2.195 1.00 0.00 N ATOM 213 CA CYS A 18 7.990 -4.421 3.387 1.00 0.00 C ATOM 214 C CYS A 18 7.032 -5.584 3.142 1.00 0.00 C ATOM 215 O CYS A 18 7.121 -6.623 3.795 1.00 0.00 O ATOM 216 CB CYS A 18 7.498 -3.582 4.568 1.00 0.00 C ATOM 217 SG CYS A 18 5.740 -3.115 4.467 1.00 0.00 S ATOM 0 H CYS A 18 7.521 -2.762 2.194 1.00 0.00 H new ATOM 0 HA CYS A 18 8.974 -4.827 3.622 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.662 -4.140 5.490 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.101 -2.676 4.632 1.00 0.00 H new ATOM 0 HG CYS A 18 5.626 -1.825 4.581 1.00 0.00 H new ATOM 222 N ARG A 19 6.118 -5.400 2.195 1.00 0.00 N ATOM 223 CA ARG A 19 5.144 -6.433 1.863 1.00 0.00 C ATOM 224 C ARG A 19 4.192 -6.678 3.031 1.00 0.00 C ATOM 225 O ARG A 19 3.931 -7.822 3.404 1.00 0.00 O ATOM 226 CB ARG A 19 5.856 -7.735 1.490 1.00 0.00 C ATOM 227 CG ARG A 19 6.893 -7.568 0.392 1.00 0.00 C ATOM 228 CD ARG A 19 6.241 -7.300 -0.955 1.00 0.00 C ATOM 229 NE ARG A 19 5.467 -8.446 -1.426 1.00 0.00 N ATOM 230 CZ ARG A 19 6.006 -9.495 -2.037 1.00 0.00 C ATOM 231 NH1 ARG A 19 7.314 -9.544 -2.249 1.00 0.00 N ATOM 232 NH2 ARG A 19 5.236 -10.499 -2.437 1.00 0.00 N ATOM 0 H ARG A 19 6.032 -4.546 1.644 1.00 0.00 H new ATOM 0 HA ARG A 19 4.562 -6.087 1.008 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.341 -8.141 2.378 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.114 -8.466 1.169 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.562 -6.745 0.644 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.505 -8.468 0.328 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.589 -6.430 -0.876 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.010 -7.056 -1.688 1.00 0.00 H new ATOM 0 HE ARG A 19 4.458 -8.440 -1.278 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.909 -8.775 -1.943 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.725 -10.351 -2.718 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.229 -10.466 -2.275 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.651 -11.304 -2.906 1.00 0.00 H new ATOM 246 N LYS A 20 3.677 -5.596 3.604 1.00 0.00 N ATOM 247 CA LYS A 20 2.753 -5.691 4.728 1.00 0.00 C ATOM 248 C LYS A 20 1.307 -5.584 4.255 1.00 0.00 C ATOM 249 O LYS A 20 1.031 -5.025 3.194 1.00 0.00 O ATOM 250 CB LYS A 20 3.049 -4.592 5.752 1.00 0.00 C ATOM 251 CG LYS A 20 2.352 -4.800 7.085 1.00 0.00 C ATOM 252 CD LYS A 20 2.726 -3.718 8.084 1.00 0.00 C ATOM 253 CE LYS A 20 1.830 -3.760 9.313 1.00 0.00 C ATOM 254 NZ LYS A 20 0.455 -3.272 9.014 1.00 0.00 N ATOM 0 H LYS A 20 3.884 -4.642 3.308 1.00 0.00 H new ATOM 0 HA LYS A 20 2.891 -6.665 5.198 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.125 -4.542 5.918 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.745 -3.630 5.339 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.272 -4.801 6.936 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.619 -5.777 7.488 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.766 -3.844 8.386 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.648 -2.740 7.609 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.779 -4.781 9.690 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.268 -3.150 10.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.067 -2.794 9.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.489 -2.603 8.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.152 -4.078 8.763 1.00 0.00 H new ATOM 268 N ALA A 21 0.388 -6.123 5.050 1.00 0.00 N ATOM 269 CA ALA A 21 -1.030 -6.084 4.715 1.00 0.00 C ATOM 270 C ALA A 21 -1.750 -4.990 5.495 1.00 0.00 C ATOM 271 O ALA A 21 -1.400 -4.697 6.638 1.00 0.00 O ATOM 272 CB ALA A 21 -1.672 -7.437 4.983 1.00 0.00 C ATOM 0 H ALA A 21 0.601 -6.592 5.931 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.121 -5.854 3.653 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.731 -7.394 4.729 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.183 -8.198 4.375 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.562 -7.689 6.038 1.00 0.00 H new ATOM 278 N PHE A 22 -2.757 -4.389 4.871 1.00 0.00 N ATOM 279 CA PHE A 22 -3.526 -3.326 5.507 1.00 0.00 C ATOM 280 C PHE A 22 -5.010 -3.458 5.181 1.00 0.00 C ATOM 281 O PHE A 22 -5.387 -4.097 4.199 1.00 0.00 O ATOM 282 CB PHE A 22 -3.013 -1.957 5.055 1.00 0.00 C ATOM 283 CG PHE A 22 -1.520 -1.819 5.138 1.00 0.00 C ATOM 284 CD1 PHE A 22 -0.701 -2.422 4.197 1.00 0.00 C ATOM 285 CD2 PHE A 22 -0.934 -1.086 6.158 1.00 0.00 C ATOM 286 CE1 PHE A 22 0.673 -2.297 4.270 1.00 0.00 C ATOM 287 CE2 PHE A 22 0.440 -0.956 6.236 1.00 0.00 C ATOM 288 CZ PHE A 22 1.245 -1.564 5.292 1.00 0.00 C ATOM 0 H PHE A 22 -3.060 -4.620 3.925 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.400 -3.416 6.586 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.330 -1.781 4.027 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.476 -1.184 5.668 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.142 -2.997 3.396 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.558 -0.611 6.900 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.299 -2.772 3.529 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.884 -0.380 7.034 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.319 -1.467 5.353 1.00 0.00 H new ATOM 298 N SER A 23 -5.849 -2.850 6.014 1.00 0.00 N ATOM 299 CA SER A 23 -7.293 -2.903 5.818 1.00 0.00 C ATOM 300 C SER A 23 -7.716 -2.020 4.648 1.00 0.00 C ATOM 301 O SER A 23 -8.251 -2.505 3.651 1.00 0.00 O ATOM 302 CB SER A 23 -8.018 -2.463 7.092 1.00 0.00 C ATOM 303 OG SER A 23 -9.408 -2.726 7.004 1.00 0.00 O ATOM 0 H SER A 23 -5.554 -2.315 6.831 1.00 0.00 H new ATOM 0 HA SER A 23 -7.566 -3.933 5.590 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.599 -2.986 7.952 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.856 -1.398 7.257 1.00 0.00 H new ATOM 0 HG SER A 23 -9.848 -2.438 7.831 1.00 0.00 H new ATOM 309 N HIS A 24 -7.471 -0.720 4.778 1.00 0.00 N ATOM 310 CA HIS A 24 -7.825 0.233 3.732 1.00 0.00 C ATOM 311 C HIS A 24 -6.581 0.717 2.994 1.00 0.00 C ATOM 312 O HIS A 24 -5.520 0.896 3.594 1.00 0.00 O ATOM 313 CB HIS A 24 -8.573 1.425 4.330 1.00 0.00 C ATOM 314 CG HIS A 24 -9.443 2.142 3.343 1.00 0.00 C ATOM 315 ND1 HIS A 24 -9.838 3.453 3.503 1.00 0.00 N ATOM 316 CD2 HIS A 24 -9.993 1.724 2.179 1.00 0.00 C ATOM 317 CE1 HIS A 24 -10.595 3.810 2.480 1.00 0.00 C ATOM 318 NE2 HIS A 24 -10.704 2.779 1.663 1.00 0.00 N ATOM 0 H HIS A 24 -7.029 -0.303 5.597 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.475 -0.274 3.019 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.189 1.078 5.160 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.849 2.128 4.742 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -9.891 0.743 1.738 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.047 4.780 2.337 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -11.231 2.768 0.790 1.00 0.00 H new ATOM 326 N HIS A 25 -6.717 0.926 1.688 1.00 0.00 N ATOM 327 CA HIS A 25 -5.603 1.389 0.868 1.00 0.00 C ATOM 328 C HIS A 25 -4.828 2.495 1.579 1.00 0.00 C ATOM 329 O HIS A 25 -3.612 2.403 1.750 1.00 0.00 O ATOM 330 CB HIS A 25 -6.111 1.895 -0.482 1.00 0.00 C ATOM 331 CG HIS A 25 -6.986 3.106 -0.378 1.00 0.00 C ATOM 332 ND1 HIS A 25 -8.292 3.055 0.063 1.00 0.00 N ATOM 333 CD2 HIS A 25 -6.735 4.406 -0.658 1.00 0.00 C ATOM 334 CE1 HIS A 25 -8.807 4.272 0.047 1.00 0.00 C ATOM 335 NE2 HIS A 25 -7.883 5.110 -0.386 1.00 0.00 N ATOM 0 H HIS A 25 -7.587 0.782 1.175 1.00 0.00 H new ATOM 0 HA HIS A 25 -4.932 0.546 0.703 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -5.257 2.128 -1.118 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -6.667 1.097 -0.974 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.805 4.814 -1.027 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -9.813 4.536 0.339 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -8.002 6.117 -0.500 1.00 0.00 H new ATOM 343 N ALA A 26 -5.539 3.539 1.990 1.00 0.00 N ATOM 344 CA ALA A 26 -4.918 4.661 2.683 1.00 0.00 C ATOM 345 C ALA A 26 -3.754 4.195 3.551 1.00 0.00 C ATOM 346 O ALA A 26 -2.598 4.519 3.281 1.00 0.00 O ATOM 347 CB ALA A 26 -5.948 5.395 3.529 1.00 0.00 C ATOM 0 H ALA A 26 -6.546 3.631 1.855 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.525 5.346 1.932 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.470 6.230 4.041 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.745 5.771 2.887 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.368 4.710 4.266 1.00 0.00 H new ATOM 353 N SER A 27 -4.067 3.432 4.593 1.00 0.00 N ATOM 354 CA SER A 27 -3.047 2.924 5.503 1.00 0.00 C ATOM 355 C SER A 27 -1.775 2.559 4.744 1.00 0.00 C ATOM 356 O SER A 27 -0.670 2.918 5.152 1.00 0.00 O ATOM 357 CB SER A 27 -3.572 1.703 6.260 1.00 0.00 C ATOM 358 OG SER A 27 -2.958 1.590 7.533 1.00 0.00 O ATOM 0 H SER A 27 -5.019 3.152 4.828 1.00 0.00 H new ATOM 0 HA SER A 27 -2.808 3.711 6.219 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.653 1.782 6.380 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.381 0.801 5.679 1.00 0.00 H new ATOM 0 HG SER A 27 -3.311 0.803 7.998 1.00 0.00 H new ATOM 364 N LEU A 28 -1.940 1.843 3.637 1.00 0.00 N ATOM 365 CA LEU A 28 -0.806 1.427 2.819 1.00 0.00 C ATOM 366 C LEU A 28 -0.218 2.613 2.060 1.00 0.00 C ATOM 367 O LEU A 28 1.000 2.759 1.961 1.00 0.00 O ATOM 368 CB LEU A 28 -1.234 0.339 1.834 1.00 0.00 C ATOM 369 CG LEU A 28 -0.302 0.104 0.645 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.047 -0.414 1.119 1.00 0.00 C ATOM 371 CD2 LEU A 28 -0.931 -0.866 -0.344 1.00 0.00 C ATOM 0 H LEU A 28 -2.848 1.539 3.285 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.039 1.027 3.482 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.335 -0.598 2.381 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.222 0.593 1.450 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.145 1.056 0.138 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.697 -0.576 0.259 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.503 0.317 1.787 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.909 -1.355 1.651 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.253 -1.021 -1.183 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.119 -1.819 0.151 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.872 -0.454 -0.709 1.00 0.00 H new ATOM 383 N THR A 29 -1.094 3.460 1.527 1.00 0.00 N ATOM 384 CA THR A 29 -0.662 4.634 0.779 1.00 0.00 C ATOM 385 C THR A 29 0.199 5.550 1.640 1.00 0.00 C ATOM 386 O THR A 29 1.332 5.870 1.281 1.00 0.00 O ATOM 387 CB THR A 29 -1.866 5.433 0.245 1.00 0.00 C ATOM 388 OG1 THR A 29 -2.466 4.739 -0.855 1.00 0.00 O ATOM 389 CG2 THR A 29 -1.438 6.824 -0.199 1.00 0.00 C ATOM 0 H THR A 29 -2.106 3.355 1.600 1.00 0.00 H new ATOM 0 HA THR A 29 -0.072 4.272 -0.063 1.00 0.00 H new ATOM 0 HB THR A 29 -2.593 5.534 1.051 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.232 5.253 -1.187 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.305 7.370 -0.572 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.009 7.360 0.647 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.694 6.740 -0.991 1.00 0.00 H new ATOM 397 N GLN A 30 -0.345 5.967 2.779 1.00 0.00 N ATOM 398 CA GLN A 30 0.376 6.847 3.692 1.00 0.00 C ATOM 399 C GLN A 30 1.628 6.163 4.231 1.00 0.00 C ATOM 400 O GLN A 30 2.681 6.789 4.364 1.00 0.00 O ATOM 401 CB GLN A 30 -0.530 7.267 4.851 1.00 0.00 C ATOM 402 CG GLN A 30 -0.094 8.556 5.528 1.00 0.00 C ATOM 403 CD GLN A 30 -1.107 9.056 6.538 1.00 0.00 C ATOM 404 OE1 GLN A 30 -2.281 9.242 6.217 1.00 0.00 O ATOM 405 NE2 GLN A 30 -0.657 9.277 7.768 1.00 0.00 N ATOM 0 H GLN A 30 -1.281 5.710 3.091 1.00 0.00 H new ATOM 0 HA GLN A 30 0.679 7.735 3.138 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.548 7.388 4.480 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.553 6.467 5.591 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.862 8.395 6.027 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.067 9.323 4.771 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.324 9.109 7.990 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.293 9.614 8.491 1.00 0.00 H new ATOM 414 N HIS A 31 1.507 4.876 4.541 1.00 0.00 N ATOM 415 CA HIS A 31 2.630 4.108 5.067 1.00 0.00 C ATOM 416 C HIS A 31 3.804 4.127 4.093 1.00 0.00 C ATOM 417 O HIS A 31 4.939 4.401 4.482 1.00 0.00 O ATOM 418 CB HIS A 31 2.203 2.665 5.342 1.00 0.00 C ATOM 419 CG HIS A 31 3.329 1.681 5.255 1.00 0.00 C ATOM 420 ND1 HIS A 31 4.241 1.490 6.271 1.00 0.00 N ATOM 421 CD2 HIS A 31 3.686 0.829 4.266 1.00 0.00 C ATOM 422 CE1 HIS A 31 5.112 0.564 5.910 1.00 0.00 C ATOM 423 NE2 HIS A 31 4.797 0.147 4.697 1.00 0.00 N ATOM 0 H HIS A 31 0.643 4.343 4.437 1.00 0.00 H new ATOM 0 HA HIS A 31 2.949 4.569 6.002 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.758 2.609 6.336 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.428 2.382 4.630 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.243 1.986 7.162 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.189 0.708 3.315 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.940 0.209 6.505 1.00 0.00 H new ATOM 431 N GLN A 32 3.523 3.833 2.828 1.00 0.00 N ATOM 432 CA GLN A 32 4.557 3.815 1.800 1.00 0.00 C ATOM 433 C GLN A 32 5.610 4.885 2.068 1.00 0.00 C ATOM 434 O GLN A 32 6.797 4.678 1.816 1.00 0.00 O ATOM 435 CB GLN A 32 3.936 4.029 0.418 1.00 0.00 C ATOM 436 CG GLN A 32 3.360 2.762 -0.193 1.00 0.00 C ATOM 437 CD GLN A 32 3.098 2.898 -1.680 1.00 0.00 C ATOM 438 OE1 GLN A 32 2.539 3.896 -2.135 1.00 0.00 O ATOM 439 NE2 GLN A 32 3.503 1.893 -2.447 1.00 0.00 N ATOM 0 H GLN A 32 2.588 3.604 2.490 1.00 0.00 H new ATOM 0 HA GLN A 32 5.042 2.839 1.826 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.146 4.776 0.495 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.694 4.434 -0.253 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.050 1.935 -0.024 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.429 2.509 0.314 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.962 1.085 -2.028 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.355 1.929 -3.456 1.00 0.00 H new ATOM 448 N ARG A 33 5.167 6.028 2.581 1.00 0.00 N ATOM 449 CA ARG A 33 6.072 7.131 2.883 1.00 0.00 C ATOM 450 C ARG A 33 7.364 6.618 3.511 1.00 0.00 C ATOM 451 O ARG A 33 8.458 6.887 3.014 1.00 0.00 O ATOM 452 CB ARG A 33 5.396 8.131 3.824 1.00 0.00 C ATOM 453 CG ARG A 33 4.483 9.115 3.112 1.00 0.00 C ATOM 454 CD ARG A 33 4.254 10.366 3.947 1.00 0.00 C ATOM 455 NE ARG A 33 5.417 11.249 3.939 1.00 0.00 N ATOM 456 CZ ARG A 33 5.681 12.108 2.961 1.00 0.00 C ATOM 457 NH1 ARG A 33 4.870 12.198 1.916 1.00 0.00 N ATOM 458 NH2 ARG A 33 6.760 12.878 3.026 1.00 0.00 N ATOM 0 H ARG A 33 4.188 6.215 2.796 1.00 0.00 H new ATOM 0 HA ARG A 33 6.318 7.633 1.947 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.817 7.583 4.567 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.164 8.686 4.364 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.921 9.391 2.153 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.526 8.638 2.900 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.387 10.904 3.563 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.023 10.080 4.973 1.00 0.00 H new ATOM 0 HE ARG A 33 6.062 11.204 4.728 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.041 11.607 1.862 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.075 12.859 1.166 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.387 12.810 3.827 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.962 13.537 2.274 1.00 0.00 H new ATOM 472 N VAL A 34 7.230 5.879 4.608 1.00 0.00 N ATOM 473 CA VAL A 34 8.387 5.328 5.304 1.00 0.00 C ATOM 474 C VAL A 34 9.443 4.844 4.317 1.00 0.00 C ATOM 475 O VAL A 34 10.641 5.031 4.532 1.00 0.00 O ATOM 476 CB VAL A 34 7.984 4.159 6.223 1.00 0.00 C ATOM 477 CG1 VAL A 34 7.017 4.633 7.297 1.00 0.00 C ATOM 478 CG2 VAL A 34 7.376 3.027 5.408 1.00 0.00 C ATOM 0 H VAL A 34 6.332 5.648 5.034 1.00 0.00 H new ATOM 0 HA VAL A 34 8.804 6.131 5.912 1.00 0.00 H new ATOM 0 HB VAL A 34 8.880 3.781 6.716 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.744 3.794 7.936 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.493 5.408 7.899 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.121 5.038 6.827 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.097 2.209 6.073 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.490 3.389 4.886 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.105 2.670 4.680 1.00 0.00 H new ATOM 488 N HIS A 35 8.991 4.220 3.233 1.00 0.00 N ATOM 489 CA HIS A 35 9.898 3.710 2.211 1.00 0.00 C ATOM 490 C HIS A 35 10.306 4.817 1.245 1.00 0.00 C ATOM 491 O HIS A 35 9.457 5.524 0.701 1.00 0.00 O ATOM 492 CB HIS A 35 9.240 2.563 1.443 1.00 0.00 C ATOM 493 CG HIS A 35 8.661 1.503 2.329 1.00 0.00 C ATOM 494 ND1 HIS A 35 9.269 1.080 3.492 1.00 0.00 N ATOM 495 CD2 HIS A 35 7.522 0.781 2.217 1.00 0.00 C ATOM 496 CE1 HIS A 35 8.529 0.142 4.057 1.00 0.00 C ATOM 497 NE2 HIS A 35 7.463 -0.058 3.303 1.00 0.00 N ATOM 0 H HIS A 35 8.003 4.056 3.040 1.00 0.00 H new ATOM 0 HA HIS A 35 10.794 3.338 2.708 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.450 2.967 0.810 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.978 2.109 0.782 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.152 1.435 3.859 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.795 0.851 1.422 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.757 -0.373 4.978 1.00 0.00 H new