USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=8 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 41:sc= 0.218 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= -0.992 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.535 K(o=-2.9,f=-4.4) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.0784 K(o=-2.9,f=-13!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.63 K(o=-2.9,f=-4.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0261 USER MOD Single : A 20 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0122) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -4.9! K(o=-4.9!,f=-1.9) USER MOD Single : A 25 HIS : no HD1:sc= -2.37 X(o=-2.4,f=-2.4) USER MOD Single : A 27 SER OG : rot -86:sc= -1.87 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -2.34 X(o=-2.3,f=-2.8) USER MOD ----------------------------------------------------------------- ATOM 138 N TYR A 13 -4.054 -5.290 -0.377 1.00 0.00 N ATOM 139 CA TYR A 13 -3.024 -4.269 -0.227 1.00 0.00 C ATOM 140 C TYR A 13 -1.780 -4.845 0.444 1.00 0.00 C ATOM 141 O TYR A 13 -1.863 -5.456 1.508 1.00 0.00 O ATOM 142 CB TYR A 13 -3.558 -3.092 0.591 1.00 0.00 C ATOM 143 CG TYR A 13 -4.863 -2.534 0.068 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.081 -3.038 0.507 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.878 -1.505 -0.865 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.276 -2.533 0.032 1.00 0.00 C ATOM 147 CE2 TYR A 13 -6.068 -0.993 -1.344 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.264 -1.510 -0.893 1.00 0.00 C ATOM 149 OH TYR A 13 -8.451 -1.003 -1.370 1.00 0.00 O ATOM 0 HA TYR A 13 -2.750 -3.917 -1.222 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.697 -3.411 1.624 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.811 -2.298 0.601 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.094 -3.838 1.232 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.943 -1.098 -1.222 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.214 -2.937 0.383 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.062 -0.192 -2.068 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.266 -0.287 -2.013 1.00 0.00 H new ATOM 159 N GLU A 14 -0.628 -4.644 -0.189 1.00 0.00 N ATOM 160 CA GLU A 14 0.633 -5.144 0.346 1.00 0.00 C ATOM 161 C GLU A 14 1.793 -4.241 -0.064 1.00 0.00 C ATOM 162 O GLU A 14 1.832 -3.730 -1.184 1.00 0.00 O ATOM 163 CB GLU A 14 0.888 -6.572 -0.139 1.00 0.00 C ATOM 164 CG GLU A 14 1.835 -7.358 0.753 1.00 0.00 C ATOM 165 CD GLU A 14 2.024 -8.788 0.287 1.00 0.00 C ATOM 166 OE1 GLU A 14 2.062 -9.012 -0.941 1.00 0.00 O ATOM 167 OE2 GLU A 14 2.133 -9.684 1.151 1.00 0.00 O ATOM 0 H GLU A 14 -0.542 -4.139 -1.071 1.00 0.00 H new ATOM 0 HA GLU A 14 0.562 -5.145 1.434 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.063 -7.101 -0.200 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.299 -6.536 -1.148 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.803 -6.857 0.779 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.450 -7.360 1.773 1.00 0.00 H new ATOM 174 N CYS A 15 2.737 -4.049 0.851 1.00 0.00 N ATOM 175 CA CYS A 15 3.898 -3.207 0.588 1.00 0.00 C ATOM 176 C CYS A 15 4.981 -3.991 -0.149 1.00 0.00 C ATOM 177 O CYS A 15 5.309 -5.117 0.224 1.00 0.00 O ATOM 178 CB CYS A 15 4.458 -2.650 1.898 1.00 0.00 C ATOM 179 SG CYS A 15 5.686 -1.322 1.676 1.00 0.00 S ATOM 0 H CYS A 15 2.721 -4.465 1.782 1.00 0.00 H new ATOM 0 HA CYS A 15 3.580 -2.378 -0.044 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.633 -2.271 2.501 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.916 -3.464 2.460 1.00 0.00 H new ATOM 0 HG CYS A 15 5.299 -0.528 0.722 1.00 0.00 H new ATOM 184 N ASP A 16 5.533 -3.386 -1.195 1.00 0.00 N ATOM 185 CA ASP A 16 6.580 -4.025 -1.984 1.00 0.00 C ATOM 186 C ASP A 16 7.961 -3.671 -1.442 1.00 0.00 C ATOM 187 O ASP A 16 8.948 -3.673 -2.178 1.00 0.00 O ATOM 188 CB ASP A 16 6.471 -3.606 -3.451 1.00 0.00 C ATOM 189 CG ASP A 16 5.136 -3.982 -4.062 1.00 0.00 C ATOM 190 OD1 ASP A 16 5.015 -5.117 -4.570 1.00 0.00 O ATOM 191 OD2 ASP A 16 4.212 -3.142 -4.035 1.00 0.00 O ATOM 0 H ASP A 16 5.273 -2.454 -1.516 1.00 0.00 H new ATOM 0 HA ASP A 16 6.447 -5.104 -1.912 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.613 -2.528 -3.530 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.273 -4.075 -4.021 1.00 0.00 H new ATOM 196 N VAL A 17 8.024 -3.366 -0.150 1.00 0.00 N ATOM 197 CA VAL A 17 9.284 -3.009 0.491 1.00 0.00 C ATOM 198 C VAL A 17 9.479 -3.784 1.789 1.00 0.00 C ATOM 199 O VAL A 17 10.569 -4.287 2.067 1.00 0.00 O ATOM 200 CB VAL A 17 9.353 -1.500 0.792 1.00 0.00 C ATOM 201 CG1 VAL A 17 10.664 -1.152 1.481 1.00 0.00 C ATOM 202 CG2 VAL A 17 9.183 -0.694 -0.486 1.00 0.00 C ATOM 0 H VAL A 17 7.217 -3.359 0.474 1.00 0.00 H new ATOM 0 HA VAL A 17 10.079 -3.269 -0.208 1.00 0.00 H new ATOM 0 HB VAL A 17 8.536 -1.244 1.467 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.695 -0.082 1.686 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.740 -1.703 2.418 1.00 0.00 H new ATOM 0 HG13 VAL A 17 11.498 -1.421 0.833 1.00 0.00 H new ATOM 0 HG21 VAL A 17 9.234 0.370 -0.255 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.977 -0.952 -1.187 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.216 -0.922 -0.934 1.00 0.00 H new ATOM 212 N CYS A 18 8.416 -3.879 2.581 1.00 0.00 N ATOM 213 CA CYS A 18 8.469 -4.593 3.851 1.00 0.00 C ATOM 214 C CYS A 18 7.503 -5.775 3.851 1.00 0.00 C ATOM 215 O CYS A 18 7.493 -6.582 4.781 1.00 0.00 O ATOM 216 CB CYS A 18 8.136 -3.648 5.006 1.00 0.00 C ATOM 217 SG CYS A 18 6.495 -2.867 4.878 1.00 0.00 S ATOM 0 H CYS A 18 7.507 -3.470 2.365 1.00 0.00 H new ATOM 0 HA CYS A 18 9.482 -4.974 3.983 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.190 -4.203 5.943 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.895 -2.867 5.053 1.00 0.00 H new ATOM 0 HG CYS A 18 6.363 -2.323 3.704 1.00 0.00 H new ATOM 222 N ARG A 19 6.693 -5.869 2.802 1.00 0.00 N ATOM 223 CA ARG A 19 5.722 -6.950 2.681 1.00 0.00 C ATOM 224 C ARG A 19 4.713 -6.905 3.824 1.00 0.00 C ATOM 225 O ARG A 19 4.420 -7.925 4.449 1.00 0.00 O ATOM 226 CB ARG A 19 6.434 -8.304 2.668 1.00 0.00 C ATOM 227 CG ARG A 19 7.161 -8.598 1.366 1.00 0.00 C ATOM 228 CD ARG A 19 8.246 -7.569 1.089 1.00 0.00 C ATOM 229 NE ARG A 19 9.337 -8.124 0.293 1.00 0.00 N ATOM 230 CZ ARG A 19 10.156 -7.385 -0.448 1.00 0.00 C ATOM 231 NH1 ARG A 19 10.008 -6.069 -0.493 1.00 0.00 N ATOM 232 NH2 ARG A 19 11.125 -7.964 -1.145 1.00 0.00 N ATOM 0 H ARG A 19 6.690 -5.210 2.024 1.00 0.00 H new ATOM 0 HA ARG A 19 5.186 -6.820 1.741 1.00 0.00 H new ATOM 0 HB2 ARG A 19 7.150 -8.336 3.489 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.703 -9.091 2.852 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.605 -9.593 1.412 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.447 -8.606 0.543 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.812 -6.717 0.565 1.00 0.00 H new ATOM 0 HD3 ARG A 19 8.641 -7.195 2.034 1.00 0.00 H new ATOM 0 HE ARG A 19 9.478 -9.134 0.306 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.264 -5.621 0.042 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.638 -5.504 -1.063 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.242 -8.977 -1.112 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.753 -7.396 -1.714 1.00 0.00 H new ATOM 246 N LYS A 20 4.184 -5.716 4.093 1.00 0.00 N ATOM 247 CA LYS A 20 3.207 -5.537 5.160 1.00 0.00 C ATOM 248 C LYS A 20 1.786 -5.546 4.604 1.00 0.00 C ATOM 249 O LYS A 20 1.531 -5.022 3.520 1.00 0.00 O ATOM 250 CB LYS A 20 3.467 -4.224 5.902 1.00 0.00 C ATOM 251 CG LYS A 20 4.439 -4.362 7.061 1.00 0.00 C ATOM 252 CD LYS A 20 4.408 -3.141 7.964 1.00 0.00 C ATOM 253 CE LYS A 20 5.758 -2.901 8.624 1.00 0.00 C ATOM 254 NZ LYS A 20 6.141 -4.022 9.526 1.00 0.00 N ATOM 0 H LYS A 20 4.416 -4.862 3.586 1.00 0.00 H new ATOM 0 HA LYS A 20 3.311 -6.368 5.857 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.857 -3.489 5.197 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.520 -3.835 6.277 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.191 -5.251 7.641 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.448 -4.505 6.675 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.125 -2.264 7.382 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.645 -3.274 8.731 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.521 -2.776 7.856 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.724 -1.972 9.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.024 -3.783 10.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.386 -4.180 10.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.281 -4.886 8.965 1.00 0.00 H new ATOM 268 N ALA A 21 0.866 -6.143 5.354 1.00 0.00 N ATOM 269 CA ALA A 21 -0.529 -6.217 4.938 1.00 0.00 C ATOM 270 C ALA A 21 -1.402 -5.289 5.776 1.00 0.00 C ATOM 271 O ALA A 21 -1.292 -5.257 7.002 1.00 0.00 O ATOM 272 CB ALA A 21 -1.033 -7.649 5.033 1.00 0.00 C ATOM 0 H ALA A 21 1.062 -6.583 6.253 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.591 -5.891 3.900 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.076 -7.689 4.719 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.434 -8.289 4.385 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.950 -7.996 6.063 1.00 0.00 H new ATOM 278 N PHE A 22 -2.269 -4.536 5.108 1.00 0.00 N ATOM 279 CA PHE A 22 -3.160 -3.606 5.792 1.00 0.00 C ATOM 280 C PHE A 22 -4.620 -3.932 5.492 1.00 0.00 C ATOM 281 O PHE A 22 -4.931 -4.568 4.485 1.00 0.00 O ATOM 282 CB PHE A 22 -2.850 -2.168 5.373 1.00 0.00 C ATOM 283 CG PHE A 22 -1.407 -1.789 5.550 1.00 0.00 C ATOM 284 CD1 PHE A 22 -0.453 -2.197 4.632 1.00 0.00 C ATOM 285 CD2 PHE A 22 -1.005 -1.026 6.634 1.00 0.00 C ATOM 286 CE1 PHE A 22 0.876 -1.851 4.792 1.00 0.00 C ATOM 287 CE2 PHE A 22 0.321 -0.676 6.799 1.00 0.00 C ATOM 288 CZ PHE A 22 1.263 -1.090 5.877 1.00 0.00 C ATOM 0 H PHE A 22 -2.374 -4.551 4.094 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.996 -3.707 6.865 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.126 -2.035 4.327 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.470 -1.487 5.955 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.751 -2.792 3.782 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.737 -0.701 7.359 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.610 -2.175 4.069 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.621 -0.079 7.648 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.301 -0.819 6.005 1.00 0.00 H new ATOM 298 N SER A 23 -5.512 -3.491 6.374 1.00 0.00 N ATOM 299 CA SER A 23 -6.939 -3.739 6.207 1.00 0.00 C ATOM 300 C SER A 23 -7.536 -2.798 5.165 1.00 0.00 C ATOM 301 O SER A 23 -8.264 -3.226 4.269 1.00 0.00 O ATOM 302 CB SER A 23 -7.668 -3.568 7.541 1.00 0.00 C ATOM 303 OG SER A 23 -9.067 -3.455 7.347 1.00 0.00 O ATOM 0 H SER A 23 -5.271 -2.960 7.211 1.00 0.00 H new ATOM 0 HA SER A 23 -7.066 -4.765 5.861 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.455 -4.420 8.187 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.296 -2.680 8.051 1.00 0.00 H new ATOM 0 HG SER A 23 -9.510 -3.348 8.215 1.00 0.00 H new ATOM 309 N HIS A 24 -7.221 -1.512 5.289 1.00 0.00 N ATOM 310 CA HIS A 24 -7.725 -0.509 4.358 1.00 0.00 C ATOM 311 C HIS A 24 -6.633 -0.072 3.386 1.00 0.00 C ATOM 312 O HIS A 24 -5.493 -0.531 3.470 1.00 0.00 O ATOM 313 CB HIS A 24 -8.258 0.704 5.122 1.00 0.00 C ATOM 314 CG HIS A 24 -7.561 0.945 6.425 1.00 0.00 C ATOM 315 ND1 HIS A 24 -6.826 2.082 6.687 1.00 0.00 N ATOM 316 CD2 HIS A 24 -7.491 0.188 7.545 1.00 0.00 C ATOM 317 CE1 HIS A 24 -6.333 2.013 7.910 1.00 0.00 C ATOM 318 NE2 HIS A 24 -6.722 0.873 8.453 1.00 0.00 N ATOM 0 H HIS A 24 -6.620 -1.141 6.024 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.538 -0.956 3.786 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.157 1.590 4.496 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -9.323 0.566 5.309 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -7.954 -0.776 7.696 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.716 2.761 8.386 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -6.489 0.554 9.393 1.00 0.00 H new ATOM 326 N HIS A 25 -6.989 0.815 2.463 1.00 0.00 N ATOM 327 CA HIS A 25 -6.039 1.313 1.474 1.00 0.00 C ATOM 328 C HIS A 25 -5.279 2.522 2.012 1.00 0.00 C ATOM 329 O HIS A 25 -4.049 2.530 2.044 1.00 0.00 O ATOM 330 CB HIS A 25 -6.765 1.686 0.181 1.00 0.00 C ATOM 331 CG HIS A 25 -7.830 2.721 0.369 1.00 0.00 C ATOM 332 ND1 HIS A 25 -7.642 4.056 0.079 1.00 0.00 N ATOM 333 CD2 HIS A 25 -9.102 2.611 0.820 1.00 0.00 C ATOM 334 CE1 HIS A 25 -8.751 4.722 0.344 1.00 0.00 C ATOM 335 NE2 HIS A 25 -9.653 3.869 0.795 1.00 0.00 N ATOM 0 H HIS A 25 -7.928 1.204 2.379 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.322 0.520 1.263 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -6.037 2.053 -0.542 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -7.213 0.789 -0.246 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -9.592 1.703 1.140 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -8.896 5.784 0.214 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -10.604 4.106 1.079 1.00 0.00 H new ATOM 343 N ALA A 26 -6.021 3.542 2.431 1.00 0.00 N ATOM 344 CA ALA A 26 -5.417 4.755 2.968 1.00 0.00 C ATOM 345 C ALA A 26 -4.226 4.427 3.862 1.00 0.00 C ATOM 346 O ALA A 26 -3.327 5.249 4.041 1.00 0.00 O ATOM 347 CB ALA A 26 -6.451 5.563 3.739 1.00 0.00 C ATOM 0 H ALA A 26 -7.041 3.552 2.409 1.00 0.00 H new ATOM 0 HA ALA A 26 -5.056 5.352 2.131 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.986 6.466 4.134 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -7.269 5.838 3.073 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.840 4.965 4.563 1.00 0.00 H new ATOM 353 N SER A 27 -4.226 3.221 4.420 1.00 0.00 N ATOM 354 CA SER A 27 -3.147 2.785 5.299 1.00 0.00 C ATOM 355 C SER A 27 -1.857 2.573 4.512 1.00 0.00 C ATOM 356 O SER A 27 -0.787 3.030 4.916 1.00 0.00 O ATOM 357 CB SER A 27 -3.537 1.493 6.019 1.00 0.00 C ATOM 358 OG SER A 27 -3.990 0.514 5.100 1.00 0.00 O ATOM 0 H SER A 27 -4.961 2.528 4.279 1.00 0.00 H new ATOM 0 HA SER A 27 -2.976 3.567 6.039 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.680 1.108 6.572 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.320 1.701 6.748 1.00 0.00 H new ATOM 0 HG SER A 27 -4.948 0.638 4.936 1.00 0.00 H new ATOM 364 N LEU A 28 -1.967 1.876 3.387 1.00 0.00 N ATOM 365 CA LEU A 28 -0.810 1.601 2.541 1.00 0.00 C ATOM 366 C LEU A 28 -0.371 2.857 1.794 1.00 0.00 C ATOM 367 O LEU A 28 0.788 3.265 1.870 1.00 0.00 O ATOM 368 CB LEU A 28 -1.136 0.489 1.543 1.00 0.00 C ATOM 369 CG LEU A 28 -0.026 0.128 0.554 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.146 -0.516 1.279 1.00 0.00 C ATOM 371 CD2 LEU A 28 -0.559 -0.797 -0.530 1.00 0.00 C ATOM 0 H LEU A 28 -2.845 1.491 3.039 1.00 0.00 H new ATOM 0 HA LEU A 28 0.009 1.277 3.183 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.402 -0.408 2.103 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.019 0.784 0.976 1.00 0.00 H new ATOM 0 HG LEU A 28 0.326 1.045 0.081 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.926 -0.766 0.560 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.543 0.180 2.018 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.810 -1.424 1.780 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.244 -1.044 -1.225 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.938 -1.712 -0.074 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.365 -0.299 -1.069 1.00 0.00 H new ATOM 383 N THR A 29 -1.307 3.469 1.074 1.00 0.00 N ATOM 384 CA THR A 29 -1.017 4.678 0.315 1.00 0.00 C ATOM 385 C THR A 29 -0.157 5.643 1.124 1.00 0.00 C ATOM 386 O THR A 29 0.726 6.305 0.581 1.00 0.00 O ATOM 387 CB THR A 29 -2.311 5.397 -0.112 1.00 0.00 C ATOM 388 OG1 THR A 29 -2.072 6.180 -1.286 1.00 0.00 O ATOM 389 CG2 THR A 29 -2.827 6.291 1.005 1.00 0.00 C ATOM 0 H THR A 29 -2.272 3.146 1.001 1.00 0.00 H new ATOM 0 HA THR A 29 -0.471 4.368 -0.576 1.00 0.00 H new ATOM 0 HB THR A 29 -3.066 4.641 -0.328 1.00 0.00 H new ATOM 0 HG1 THR A 29 -2.900 6.632 -1.552 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.741 6.788 0.680 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.036 5.686 1.887 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.074 7.040 1.249 1.00 0.00 H new ATOM 397 N GLN A 30 -0.422 5.716 2.424 1.00 0.00 N ATOM 398 CA GLN A 30 0.329 6.600 3.308 1.00 0.00 C ATOM 399 C GLN A 30 1.625 5.940 3.766 1.00 0.00 C ATOM 400 O GLN A 30 2.718 6.419 3.464 1.00 0.00 O ATOM 401 CB GLN A 30 -0.519 6.983 4.522 1.00 0.00 C ATOM 402 CG GLN A 30 0.256 7.732 5.594 1.00 0.00 C ATOM 403 CD GLN A 30 0.951 6.802 6.568 1.00 0.00 C ATOM 404 OE1 GLN A 30 0.361 5.835 7.050 1.00 0.00 O ATOM 405 NE2 GLN A 30 2.213 7.090 6.864 1.00 0.00 N ATOM 0 H GLN A 30 -1.151 5.174 2.889 1.00 0.00 H new ATOM 0 HA GLN A 30 0.580 7.502 2.750 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.354 7.600 4.191 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.944 6.079 4.958 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.997 8.375 5.119 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.425 8.383 6.142 1.00 0.00 H new ATOM 0 HE21 GLN A 30 2.664 7.902 6.441 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.732 6.500 7.514 1.00 0.00 H new ATOM 414 N HIS A 31 1.495 4.837 4.497 1.00 0.00 N ATOM 415 CA HIS A 31 2.657 4.111 4.997 1.00 0.00 C ATOM 416 C HIS A 31 3.766 4.073 3.951 1.00 0.00 C ATOM 417 O HIS A 31 4.885 4.518 4.204 1.00 0.00 O ATOM 418 CB HIS A 31 2.263 2.687 5.391 1.00 0.00 C ATOM 419 CG HIS A 31 3.392 1.706 5.299 1.00 0.00 C ATOM 420 ND1 HIS A 31 4.241 1.435 6.351 1.00 0.00 N ATOM 421 CD2 HIS A 31 3.808 0.929 4.272 1.00 0.00 C ATOM 422 CE1 HIS A 31 5.131 0.535 5.975 1.00 0.00 C ATOM 423 NE2 HIS A 31 4.891 0.211 4.717 1.00 0.00 N ATOM 0 H HIS A 31 0.598 4.427 4.756 1.00 0.00 H new ATOM 0 HA HIS A 31 3.030 4.634 5.877 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.881 2.694 6.412 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.449 2.353 4.748 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.190 1.863 7.275 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.370 0.882 3.286 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.921 0.132 6.591 1.00 0.00 H new ATOM 431 N GLN A 32 3.448 3.540 2.776 1.00 0.00 N ATOM 432 CA GLN A 32 4.419 3.444 1.692 1.00 0.00 C ATOM 433 C GLN A 32 5.365 4.640 1.702 1.00 0.00 C ATOM 434 O GLN A 32 6.563 4.498 1.457 1.00 0.00 O ATOM 435 CB GLN A 32 3.702 3.356 0.344 1.00 0.00 C ATOM 436 CG GLN A 32 3.215 1.957 0.004 1.00 0.00 C ATOM 437 CD GLN A 32 4.312 1.079 -0.567 1.00 0.00 C ATOM 438 OE1 GLN A 32 5.382 0.940 0.025 1.00 0.00 O ATOM 439 NE2 GLN A 32 4.050 0.481 -1.723 1.00 0.00 N ATOM 0 H GLN A 32 2.526 3.168 2.550 1.00 0.00 H new ATOM 0 HA GLN A 32 5.007 2.538 1.842 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.851 4.037 0.350 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.378 3.697 -0.440 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.811 1.489 0.902 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.399 2.025 -0.715 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.149 0.625 -2.179 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.750 -0.122 -2.155 1.00 0.00 H new ATOM 448 N ARG A 33 4.819 5.818 1.986 1.00 0.00 N ATOM 449 CA ARG A 33 5.614 7.039 2.026 1.00 0.00 C ATOM 450 C ARG A 33 6.925 6.810 2.774 1.00 0.00 C ATOM 451 O ARG A 33 8.007 7.056 2.241 1.00 0.00 O ATOM 452 CB ARG A 33 4.824 8.166 2.693 1.00 0.00 C ATOM 453 CG ARG A 33 3.664 8.676 1.853 1.00 0.00 C ATOM 454 CD ARG A 33 3.086 9.962 2.424 1.00 0.00 C ATOM 455 NE ARG A 33 4.006 11.087 2.278 1.00 0.00 N ATOM 456 CZ ARG A 33 3.927 12.199 3.000 1.00 0.00 C ATOM 457 NH1 ARG A 33 2.976 12.334 3.914 1.00 0.00 N ATOM 458 NH2 ARG A 33 4.801 13.179 2.809 1.00 0.00 N ATOM 0 H ARG A 33 3.829 5.952 2.192 1.00 0.00 H new ATOM 0 HA ARG A 33 5.846 7.325 1.000 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.441 7.813 3.650 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.499 8.995 2.906 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.002 8.850 0.831 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.885 7.915 1.806 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.148 10.193 1.920 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.854 9.818 3.479 1.00 0.00 H new ATOM 0 HE ARG A 33 4.750 11.015 1.584 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.303 11.583 4.064 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.918 13.189 4.467 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.534 13.079 2.107 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.739 14.033 3.364 1.00 0.00 H new ATOM 472 N VAL A 34 6.819 6.338 4.012 1.00 0.00 N ATOM 473 CA VAL A 34 7.994 6.075 4.833 1.00 0.00 C ATOM 474 C VAL A 34 9.145 5.538 3.989 1.00 0.00 C ATOM 475 O VAL A 34 10.314 5.802 4.274 1.00 0.00 O ATOM 476 CB VAL A 34 7.681 5.067 5.955 1.00 0.00 C ATOM 477 CG1 VAL A 34 6.627 5.628 6.898 1.00 0.00 C ATOM 478 CG2 VAL A 34 7.230 3.739 5.367 1.00 0.00 C ATOM 0 H VAL A 34 5.931 6.130 4.468 1.00 0.00 H new ATOM 0 HA VAL A 34 8.287 7.025 5.280 1.00 0.00 H new ATOM 0 HB VAL A 34 8.591 4.893 6.529 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.419 4.902 7.684 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.994 6.552 7.345 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.712 5.832 6.341 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.013 3.039 6.174 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.332 3.892 4.768 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.021 3.333 4.737 1.00 0.00 H new ATOM 488 N HIS A 35 8.807 4.784 2.948 1.00 0.00 N ATOM 489 CA HIS A 35 9.813 4.210 2.061 1.00 0.00 C ATOM 490 C HIS A 35 10.136 5.166 0.917 1.00 0.00 C ATOM 491 O HIS A 35 9.343 5.330 -0.010 1.00 0.00 O ATOM 492 CB HIS A 35 9.327 2.872 1.503 1.00 0.00 C ATOM 493 CG HIS A 35 8.859 1.917 2.558 1.00 0.00 C ATOM 494 ND1 HIS A 35 9.537 1.711 3.740 1.00 0.00 N ATOM 495 CD2 HIS A 35 7.772 1.112 2.603 1.00 0.00 C ATOM 496 CE1 HIS A 35 8.889 0.819 4.467 1.00 0.00 C ATOM 497 NE2 HIS A 35 7.813 0.440 3.800 1.00 0.00 N ATOM 0 H HIS A 35 7.845 4.556 2.698 1.00 0.00 H new ATOM 0 HA HIS A 35 10.722 4.044 2.640 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.512 3.054 0.802 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.135 2.408 0.938 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.014 1.016 1.840 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.188 0.460 5.441 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.125 -0.241 4.122 1.00 0.00 H new