USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 190 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 -30:sc= -1.3 USER MOD Set 1.2: A 18 CYS SG : rot -55:sc= 0.248 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.78 K(o=-8.1,f=-10!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.25 K(o=-8.1,f=-7.3) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0101 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -1.93 K(o=-1.9,f=-0.3) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0552 X(o=-0.055,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N TYR A 13 -7.314 -1.189 0.080 1.00 0.00 N ATOM 141 CA TYR A 13 -6.122 -0.467 -0.349 1.00 0.00 C ATOM 142 C TYR A 13 -4.857 -1.232 0.027 1.00 0.00 C ATOM 143 O TYR A 13 -4.736 -1.746 1.140 1.00 0.00 O ATOM 144 CB TYR A 13 -6.092 0.928 0.277 1.00 0.00 C ATOM 145 CG TYR A 13 -7.443 1.606 0.311 1.00 0.00 C ATOM 146 CD1 TYR A 13 -7.891 2.359 -0.767 1.00 0.00 C ATOM 147 CD2 TYR A 13 -8.271 1.494 1.421 1.00 0.00 C ATOM 148 CE1 TYR A 13 -9.124 2.981 -0.741 1.00 0.00 C ATOM 149 CE2 TYR A 13 -9.507 2.111 1.455 1.00 0.00 C ATOM 150 CZ TYR A 13 -9.929 2.854 0.372 1.00 0.00 C ATOM 151 OH TYR A 13 -11.158 3.471 0.403 1.00 0.00 O ATOM 0 HA TYR A 13 -6.158 -0.371 -1.434 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.707 0.852 1.294 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.395 1.553 -0.282 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.264 2.460 -1.641 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.943 0.915 2.272 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.456 3.564 -1.588 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.139 2.012 2.325 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.598 3.281 1.258 1.00 0.00 H new ATOM 161 N ILE A 14 -3.916 -1.303 -0.908 1.00 0.00 N ATOM 162 CA ILE A 14 -2.659 -2.004 -0.676 1.00 0.00 C ATOM 163 C ILE A 14 -1.479 -1.215 -1.233 1.00 0.00 C ATOM 164 O ILE A 14 -1.420 -0.925 -2.428 1.00 0.00 O ATOM 165 CB ILE A 14 -2.671 -3.407 -1.312 1.00 0.00 C ATOM 166 CG1 ILE A 14 -3.695 -4.300 -0.609 1.00 0.00 C ATOM 167 CG2 ILE A 14 -1.284 -4.029 -1.246 1.00 0.00 C ATOM 168 CD1 ILE A 14 -5.111 -4.098 -1.101 1.00 0.00 C ATOM 0 H ILE A 14 -4.000 -0.883 -1.834 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.548 -2.105 0.404 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.957 -3.313 -2.360 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.414 -5.343 -0.753 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.660 -4.105 0.463 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.308 -5.020 -1.699 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.577 -3.400 -1.787 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.972 -4.113 -0.205 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.783 -4.763 -0.559 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.411 -3.064 -0.933 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.161 -4.321 -2.167 1.00 0.00 H new ATOM 180 N CYS A 15 -0.538 -0.872 -0.359 1.00 0.00 N ATOM 181 CA CYS A 15 0.642 -0.118 -0.762 1.00 0.00 C ATOM 182 C CYS A 15 1.375 -0.822 -1.901 1.00 0.00 C ATOM 183 O CYS A 15 1.929 -1.907 -1.721 1.00 0.00 O ATOM 184 CB CYS A 15 1.586 0.067 0.428 1.00 0.00 C ATOM 185 SG CYS A 15 2.825 1.382 0.197 1.00 0.00 S ATOM 0 H CYS A 15 -0.571 -1.105 0.634 1.00 0.00 H new ATOM 0 HA CYS A 15 0.314 0.860 -1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.995 0.292 1.316 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.102 -0.874 0.619 1.00 0.00 H new ATOM 0 HG CYS A 15 3.114 1.489 -1.066 1.00 0.00 H new ATOM 190 N THR A 16 1.373 -0.197 -3.074 1.00 0.00 N ATOM 191 CA THR A 16 2.036 -0.763 -4.242 1.00 0.00 C ATOM 192 C THR A 16 3.501 -0.344 -4.300 1.00 0.00 C ATOM 193 O THR A 16 4.025 -0.028 -5.368 1.00 0.00 O ATOM 194 CB THR A 16 1.339 -0.332 -5.547 1.00 0.00 C ATOM 195 OG1 THR A 16 1.526 1.071 -5.762 1.00 0.00 O ATOM 196 CG2 THR A 16 -0.148 -0.649 -5.496 1.00 0.00 C ATOM 0 H THR A 16 0.920 0.701 -3.240 1.00 0.00 H new ATOM 0 HA THR A 16 1.974 -1.847 -4.146 1.00 0.00 H new ATOM 0 HB THR A 16 1.785 -0.888 -6.372 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.082 1.337 -6.594 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.619 -0.336 -6.428 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.287 -1.722 -5.362 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.605 -0.117 -4.662 1.00 0.00 H new ATOM 204 N VAL A 17 4.157 -0.345 -3.144 1.00 0.00 N ATOM 205 CA VAL A 17 5.563 0.033 -3.064 1.00 0.00 C ATOM 206 C VAL A 17 6.363 -0.990 -2.265 1.00 0.00 C ATOM 207 O VAL A 17 7.440 -1.415 -2.682 1.00 0.00 O ATOM 208 CB VAL A 17 5.735 1.421 -2.418 1.00 0.00 C ATOM 209 CG1 VAL A 17 7.210 1.750 -2.242 1.00 0.00 C ATOM 210 CG2 VAL A 17 5.039 2.486 -3.251 1.00 0.00 C ATOM 0 H VAL A 17 3.738 -0.603 -2.251 1.00 0.00 H new ATOM 0 HA VAL A 17 5.940 0.067 -4.086 1.00 0.00 H new ATOM 0 HB VAL A 17 5.271 1.403 -1.432 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.311 2.734 -1.784 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.676 1.002 -1.600 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.701 1.750 -3.215 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.171 3.460 -2.780 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.471 2.505 -4.252 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.976 2.257 -3.319 1.00 0.00 H new ATOM 220 N CYS A 18 5.828 -1.381 -1.113 1.00 0.00 N ATOM 221 CA CYS A 18 6.490 -2.355 -0.254 1.00 0.00 C ATOM 222 C CYS A 18 5.675 -3.642 -0.161 1.00 0.00 C ATOM 223 O CYS A 18 6.230 -4.740 -0.145 1.00 0.00 O ATOM 224 CB CYS A 18 6.702 -1.772 1.145 1.00 0.00 C ATOM 225 SG CYS A 18 5.171 -1.212 1.957 1.00 0.00 S ATOM 0 H CYS A 18 4.937 -1.038 -0.753 1.00 0.00 H new ATOM 0 HA CYS A 18 7.459 -2.590 -0.694 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.179 -2.525 1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.392 -0.931 1.076 1.00 0.00 H new ATOM 0 HG CYS A 18 4.561 -0.357 1.191 1.00 0.00 H new ATOM 230 N GLY A 19 4.355 -3.497 -0.101 1.00 0.00 N ATOM 231 CA GLY A 19 3.485 -4.656 -0.012 1.00 0.00 C ATOM 232 C GLY A 19 2.652 -4.658 1.255 1.00 0.00 C ATOM 233 O GLY A 19 2.392 -5.713 1.834 1.00 0.00 O ATOM 0 H GLY A 19 3.872 -2.598 -0.112 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.824 -4.678 -0.878 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.088 -5.563 -0.048 1.00 0.00 H new ATOM 237 N LYS A 20 2.234 -3.474 1.689 1.00 0.00 N ATOM 238 CA LYS A 20 1.426 -3.342 2.895 1.00 0.00 C ATOM 239 C LYS A 20 -0.039 -3.102 2.545 1.00 0.00 C ATOM 240 O LYS A 20 -0.363 -2.707 1.426 1.00 0.00 O ATOM 241 CB LYS A 20 1.949 -2.194 3.761 1.00 0.00 C ATOM 242 CG LYS A 20 1.311 -2.131 5.138 1.00 0.00 C ATOM 243 CD LYS A 20 2.255 -1.525 6.163 1.00 0.00 C ATOM 244 CE LYS A 20 3.189 -2.573 6.749 1.00 0.00 C ATOM 245 NZ LYS A 20 3.953 -2.046 7.913 1.00 0.00 N ATOM 0 H LYS A 20 2.442 -2.591 1.223 1.00 0.00 H new ATOM 0 HA LYS A 20 1.499 -4.274 3.455 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.028 -2.298 3.874 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.772 -1.251 3.244 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.397 -1.539 5.090 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.025 -3.134 5.454 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.842 -0.734 5.696 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.677 -1.063 6.963 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.610 -3.443 7.058 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.885 -2.910 5.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.578 -2.790 8.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.525 -1.231 7.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.290 -1.748 8.657 1.00 0.00 H new ATOM 259 N ALA A 21 -0.920 -3.343 3.511 1.00 0.00 N ATOM 260 CA ALA A 21 -2.350 -3.149 3.305 1.00 0.00 C ATOM 261 C ALA A 21 -2.937 -2.225 4.366 1.00 0.00 C ATOM 262 O ALA A 21 -2.569 -2.297 5.539 1.00 0.00 O ATOM 263 CB ALA A 21 -3.071 -4.489 3.312 1.00 0.00 C ATOM 0 H ALA A 21 -0.669 -3.673 4.443 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.491 -2.678 2.332 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.138 -4.329 3.157 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.679 -5.117 2.513 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.914 -4.982 4.271 1.00 0.00 H new ATOM 269 N PHE A 22 -3.852 -1.356 3.948 1.00 0.00 N ATOM 270 CA PHE A 22 -4.489 -0.416 4.863 1.00 0.00 C ATOM 271 C PHE A 22 -5.995 -0.361 4.625 1.00 0.00 C ATOM 272 O PHE A 22 -6.452 -0.256 3.486 1.00 0.00 O ATOM 273 CB PHE A 22 -3.883 0.979 4.697 1.00 0.00 C ATOM 274 CG PHE A 22 -2.408 1.030 4.977 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.494 0.611 4.023 1.00 0.00 C ATOM 276 CD2 PHE A 22 -1.936 1.496 6.193 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.137 0.656 4.279 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.579 1.544 6.454 1.00 0.00 C ATOM 279 CZ PHE A 22 0.322 1.124 5.495 1.00 0.00 C ATOM 0 H PHE A 22 -4.169 -1.283 2.981 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.313 -0.762 5.881 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.064 1.326 3.680 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.396 1.671 5.365 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.846 0.246 3.070 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.636 1.826 6.946 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.565 0.325 3.528 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.224 1.909 7.406 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.383 1.161 5.695 1.00 0.00 H new ATOM 289 N THR A 23 -6.762 -0.432 5.708 1.00 0.00 N ATOM 290 CA THR A 23 -8.216 -0.392 5.618 1.00 0.00 C ATOM 291 C THR A 23 -8.706 1.003 5.246 1.00 0.00 C ATOM 292 O THR A 23 -9.729 1.154 4.577 1.00 0.00 O ATOM 293 CB THR A 23 -8.873 -0.817 6.945 1.00 0.00 C ATOM 294 OG1 THR A 23 -10.299 -0.748 6.830 1.00 0.00 O ATOM 295 CG2 THR A 23 -8.408 0.071 8.088 1.00 0.00 C ATOM 0 H THR A 23 -6.400 -0.518 6.658 1.00 0.00 H new ATOM 0 HA THR A 23 -8.503 -1.096 4.837 1.00 0.00 H new ATOM 0 HB THR A 23 -8.575 -1.843 7.160 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.709 -1.021 7.677 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.885 -0.248 9.014 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.326 -0.007 8.192 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.679 1.106 7.878 1.00 0.00 H new ATOM 303 N ASP A 24 -7.970 2.019 5.682 1.00 0.00 N ATOM 304 CA ASP A 24 -8.329 3.403 5.393 1.00 0.00 C ATOM 305 C ASP A 24 -7.351 4.021 4.398 1.00 0.00 C ATOM 306 O ASP A 24 -6.174 4.210 4.705 1.00 0.00 O ATOM 307 CB ASP A 24 -8.353 4.226 6.682 1.00 0.00 C ATOM 308 CG ASP A 24 -9.165 5.498 6.541 1.00 0.00 C ATOM 309 OD1 ASP A 24 -10.084 5.526 5.696 1.00 0.00 O ATOM 310 OD2 ASP A 24 -8.882 6.466 7.277 1.00 0.00 O ATOM 0 H ASP A 24 -7.121 1.911 6.237 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.324 3.410 4.949 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.768 3.621 7.488 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.332 4.480 6.967 1.00 0.00 H new ATOM 315 N ARG A 25 -7.847 4.333 3.205 1.00 0.00 N ATOM 316 CA ARG A 25 -7.017 4.927 2.164 1.00 0.00 C ATOM 317 C ARG A 25 -6.056 5.954 2.756 1.00 0.00 C ATOM 318 O ARG A 25 -4.842 5.864 2.568 1.00 0.00 O ATOM 319 CB ARG A 25 -7.893 5.588 1.099 1.00 0.00 C ATOM 320 CG ARG A 25 -7.152 5.902 -0.191 1.00 0.00 C ATOM 321 CD ARG A 25 -7.867 6.974 -0.998 1.00 0.00 C ATOM 322 NE ARG A 25 -9.079 6.463 -1.633 1.00 0.00 N ATOM 323 CZ ARG A 25 -9.083 5.807 -2.788 1.00 0.00 C ATOM 324 NH1 ARG A 25 -7.945 5.582 -3.430 1.00 0.00 N ATOM 325 NH2 ARG A 25 -10.227 5.373 -3.302 1.00 0.00 N ATOM 0 H ARG A 25 -8.819 4.184 2.935 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.433 4.131 1.702 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.734 4.932 0.874 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.308 6.511 1.504 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.140 6.234 0.041 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.060 4.995 -0.789 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.124 7.808 -0.345 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.194 7.362 -1.762 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.971 6.618 -1.164 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.064 5.913 -3.037 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.951 5.078 -4.317 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.104 5.543 -2.810 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.229 4.869 -4.189 1.00 0.00 H new ATOM 339 N SER A 26 -6.606 6.929 3.472 1.00 0.00 N ATOM 340 CA SER A 26 -5.799 7.975 4.088 1.00 0.00 C ATOM 341 C SER A 26 -4.513 7.397 4.671 1.00 0.00 C ATOM 342 O SER A 26 -3.415 7.847 4.348 1.00 0.00 O ATOM 343 CB SER A 26 -6.595 8.685 5.184 1.00 0.00 C ATOM 344 OG SER A 26 -5.755 9.510 5.973 1.00 0.00 O ATOM 0 H SER A 26 -7.608 7.016 3.640 1.00 0.00 H new ATOM 0 HA SER A 26 -5.535 8.697 3.316 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.382 9.289 4.733 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.084 7.946 5.819 1.00 0.00 H new ATOM 0 HG SER A 26 -6.289 9.953 6.665 1.00 0.00 H new ATOM 350 N ASN A 27 -4.660 6.396 5.533 1.00 0.00 N ATOM 351 CA ASN A 27 -3.511 5.755 6.163 1.00 0.00 C ATOM 352 C ASN A 27 -2.454 5.391 5.124 1.00 0.00 C ATOM 353 O ASN A 27 -1.286 5.756 5.258 1.00 0.00 O ATOM 354 CB ASN A 27 -3.953 4.500 6.919 1.00 0.00 C ATOM 355 CG ASN A 27 -3.072 4.208 8.118 1.00 0.00 C ATOM 356 OD1 ASN A 27 -3.542 4.180 9.256 1.00 0.00 O ATOM 357 ND2 ASN A 27 -1.786 3.989 7.869 1.00 0.00 N ATOM 0 H ASN A 27 -5.563 6.011 5.811 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.073 6.461 6.869 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.984 4.623 7.250 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.935 3.646 6.242 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -1.145 3.788 8.636 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -1.439 4.022 6.910 1.00 0.00 H new ATOM 364 N LEU A 28 -2.873 4.670 4.090 1.00 0.00 N ATOM 365 CA LEU A 28 -1.963 4.257 3.027 1.00 0.00 C ATOM 366 C LEU A 28 -1.181 5.450 2.486 1.00 0.00 C ATOM 367 O LEU A 28 0.043 5.397 2.362 1.00 0.00 O ATOM 368 CB LEU A 28 -2.741 3.586 1.894 1.00 0.00 C ATOM 369 CG LEU A 28 -1.930 3.206 0.655 1.00 0.00 C ATOM 370 CD1 LEU A 28 -0.870 2.173 1.007 1.00 0.00 C ATOM 371 CD2 LEU A 28 -2.845 2.682 -0.442 1.00 0.00 C ATOM 0 H LEU A 28 -3.836 4.359 3.965 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.255 3.542 3.446 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.210 2.684 2.287 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.545 4.255 1.586 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.428 4.100 0.285 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.303 1.915 0.113 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.196 2.585 1.758 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.351 1.278 1.403 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.250 2.417 -1.316 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.376 1.800 -0.083 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.566 3.453 -0.714 1.00 0.00 H new ATOM 383 N ILE A 29 -1.895 6.523 2.166 1.00 0.00 N ATOM 384 CA ILE A 29 -1.267 7.730 1.641 1.00 0.00 C ATOM 385 C ILE A 29 -0.185 8.241 2.586 1.00 0.00 C ATOM 386 O ILE A 29 0.918 8.582 2.158 1.00 0.00 O ATOM 387 CB ILE A 29 -2.302 8.847 1.410 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.370 8.386 0.417 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.615 10.109 0.909 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.665 9.159 0.520 1.00 0.00 C ATOM 0 H ILE A 29 -2.909 6.582 2.261 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.815 7.462 0.686 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.789 9.073 2.359 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.979 8.482 -0.596 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.574 7.328 0.581 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.359 10.890 0.750 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.888 10.445 1.648 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.105 9.897 -0.031 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.375 8.778 -0.214 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.080 9.042 1.521 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.475 10.215 0.327 1.00 0.00 H new ATOM 402 N LYS A 30 -0.507 8.292 3.874 1.00 0.00 N ATOM 403 CA LYS A 30 0.437 8.759 4.882 1.00 0.00 C ATOM 404 C LYS A 30 1.602 7.785 5.028 1.00 0.00 C ATOM 405 O LYS A 30 2.742 8.194 5.253 1.00 0.00 O ATOM 406 CB LYS A 30 -0.267 8.934 6.229 1.00 0.00 C ATOM 407 CG LYS A 30 0.672 9.308 7.362 1.00 0.00 C ATOM 408 CD LYS A 30 -0.078 9.491 8.671 1.00 0.00 C ATOM 409 CE LYS A 30 -0.878 10.784 8.679 1.00 0.00 C ATOM 410 NZ LYS A 30 -0.063 11.937 9.153 1.00 0.00 N ATOM 0 H LYS A 30 -1.416 8.015 4.245 1.00 0.00 H new ATOM 0 HA LYS A 30 0.830 9.723 4.557 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.031 9.705 6.132 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.780 8.007 6.485 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.428 8.532 7.480 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.198 10.229 7.111 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.748 8.646 8.829 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.630 9.495 9.500 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.247 10.989 7.674 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.751 10.667 9.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.644 12.800 9.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.269 11.753 10.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.756 12.065 8.525 1.00 0.00 H new ATOM 424 N HIS A 31 1.309 6.495 4.898 1.00 0.00 N ATOM 425 CA HIS A 31 2.334 5.463 5.014 1.00 0.00 C ATOM 426 C HIS A 31 3.322 5.546 3.854 1.00 0.00 C ATOM 427 O HIS A 31 4.535 5.525 4.059 1.00 0.00 O ATOM 428 CB HIS A 31 1.689 4.077 5.051 1.00 0.00 C ATOM 429 CG HIS A 31 2.606 2.978 4.611 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.558 2.416 5.435 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.712 2.336 3.424 1.00 0.00 C ATOM 432 CE1 HIS A 31 4.211 1.477 4.774 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.716 1.408 3.551 1.00 0.00 N ATOM 0 H HIS A 31 0.371 6.139 4.712 1.00 0.00 H new ATOM 0 HA HIS A 31 2.878 5.628 5.944 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.349 3.871 6.066 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.805 4.079 4.413 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.117 2.520 2.541 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.013 0.869 5.166 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.029 0.769 2.820 1.00 0.00 H new ATOM 441 N GLN A 32 2.794 5.641 2.638 1.00 0.00 N ATOM 442 CA GLN A 32 3.631 5.725 1.447 1.00 0.00 C ATOM 443 C GLN A 32 4.726 6.772 1.624 1.00 0.00 C ATOM 444 O GLN A 32 5.821 6.639 1.078 1.00 0.00 O ATOM 445 CB GLN A 32 2.779 6.063 0.223 1.00 0.00 C ATOM 446 CG GLN A 32 1.903 4.912 -0.246 1.00 0.00 C ATOM 447 CD GLN A 32 1.474 5.056 -1.692 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.580 5.841 -2.011 1.00 0.00 O ATOM 449 NE2 GLN A 32 2.109 4.297 -2.577 1.00 0.00 N ATOM 0 H GLN A 32 1.791 5.662 2.452 1.00 0.00 H new ATOM 0 HA GLN A 32 4.103 4.754 1.296 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.146 6.919 0.457 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.435 6.365 -0.593 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.446 3.975 -0.124 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.018 4.853 0.387 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.844 3.660 -2.269 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.862 4.351 -3.565 1.00 0.00 H new ATOM 458 N LYS A 33 4.422 7.814 2.390 1.00 0.00 N ATOM 459 CA LYS A 33 5.380 8.885 2.641 1.00 0.00 C ATOM 460 C LYS A 33 6.719 8.320 3.105 1.00 0.00 C ATOM 461 O LYS A 33 7.775 8.877 2.806 1.00 0.00 O ATOM 462 CB LYS A 33 4.831 9.852 3.692 1.00 0.00 C ATOM 463 CG LYS A 33 3.464 10.415 3.345 1.00 0.00 C ATOM 464 CD LYS A 33 3.194 11.717 4.081 1.00 0.00 C ATOM 465 CE LYS A 33 2.526 11.470 5.425 1.00 0.00 C ATOM 466 NZ LYS A 33 2.882 12.518 6.422 1.00 0.00 N ATOM 0 H LYS A 33 3.519 7.940 2.848 1.00 0.00 H new ATOM 0 HA LYS A 33 5.537 9.424 1.707 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.770 9.337 4.651 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.533 10.676 3.817 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.401 10.584 2.270 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.694 9.686 3.599 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.132 12.252 4.232 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.558 12.357 3.469 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.444 11.446 5.294 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.823 10.492 5.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.407 12.314 7.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.912 12.524 6.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.576 13.448 6.072 1.00 0.00 H new ATOM 480 N ILE A 34 6.667 7.210 3.834 1.00 0.00 N ATOM 481 CA ILE A 34 7.876 6.569 4.336 1.00 0.00 C ATOM 482 C ILE A 34 8.821 6.209 3.195 1.00 0.00 C ATOM 483 O ILE A 34 10.041 6.210 3.362 1.00 0.00 O ATOM 484 CB ILE A 34 7.547 5.296 5.137 1.00 0.00 C ATOM 485 CG1 ILE A 34 7.241 4.135 4.188 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.373 5.546 6.071 1.00 0.00 C ATOM 487 CD1 ILE A 34 7.001 2.821 4.897 1.00 0.00 C ATOM 0 H ILE A 34 5.801 6.736 4.090 1.00 0.00 H new ATOM 0 HA ILE A 34 8.364 7.287 4.996 1.00 0.00 H new ATOM 0 HB ILE A 34 8.415 5.030 5.740 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.361 4.384 3.594 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.072 4.017 3.492 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.153 4.637 6.630 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.625 6.347 6.766 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.499 5.834 5.487 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.790 2.044 4.162 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.888 2.549 5.469 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.151 2.922 5.572 1.00 0.00 H new ATOM 499 N HIS A 35 8.250 5.903 2.035 1.00 0.00 N ATOM 500 CA HIS A 35 9.042 5.543 0.864 1.00 0.00 C ATOM 501 C HIS A 35 9.571 6.789 0.162 1.00 0.00 C ATOM 502 O HIS A 35 10.566 6.732 -0.562 1.00 0.00 O ATOM 503 CB HIS A 35 8.204 4.712 -0.109 1.00 0.00 C ATOM 504 CG HIS A 35 7.528 3.540 0.532 1.00 0.00 C ATOM 505 ND1 HIS A 35 8.211 2.565 1.228 1.00 0.00 N ATOM 506 CD2 HIS A 35 6.221 3.189 0.581 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.354 1.665 1.676 1.00 0.00 C ATOM 508 NE2 HIS A 35 6.140 2.021 1.298 1.00 0.00 N ATOM 0 H HIS A 35 7.242 5.897 1.880 1.00 0.00 H new ATOM 0 HA HIS A 35 9.892 4.948 1.200 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.448 5.353 -0.563 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.846 4.355 -0.915 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.220 2.542 1.374 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.396 3.728 0.138 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.604 0.787 2.253 1.00 0.00 H new