USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 189 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 20 CYS SG : rot -143:sc= 0.764 USER MOD Set 1.2: A 23 CYS SG : rot 138:sc= -0.0571 USER MOD Set 1.3: A 35 HIS : no HE2:sc= -0.51 X(o=-0.096,f=0.021) USER MOD Set 1.4: A 39 HIS : no HD1:sc= -0.294 X(o=-0.096,f=0.15) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.526 F(o=-1.6,f=-0.53) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 171:sc=-0.00976 (180deg=-0.1) USER MOD Single : A 25 LYS NZ :NH3+ -133:sc= 0.142 (180deg=-0.0436) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN :FLIP amide:sc= 0.886 F(o=-0.028,f=0.89) USER MOD ----------------------------------------------------------------- ATOM 237 N GLN A 16 6.624 -8.263 -3.480 1.00 0.00 N ATOM 238 CA GLN A 16 5.228 -8.496 -3.642 1.00 0.00 C ATOM 239 C GLN A 16 4.413 -7.249 -3.480 1.00 0.00 C ATOM 240 O GLN A 16 4.759 -6.349 -2.696 1.00 0.00 O ATOM 241 CB GLN A 16 4.730 -9.646 -2.774 1.00 0.00 C ATOM 242 CG GLN A 16 5.381 -10.980 -3.133 1.00 0.00 C ATOM 243 CD GLN A 16 5.247 -11.331 -4.616 1.00 0.00 C ATOM 244 OE1 GLN A 16 4.167 -10.926 -5.238 1.00 0.00 O flip ATOM 245 NE2 GLN A 16 6.111 -11.996 -5.186 1.00 0.00 N flip ATOM 0 HA GLN A 16 5.085 -8.811 -4.676 1.00 0.00 H new ATOM 0 HB2 GLN A 16 4.930 -9.419 -1.727 1.00 0.00 H new ATOM 0 HB3 GLN A 16 3.649 -9.734 -2.880 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.438 -10.945 -2.868 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.928 -11.771 -2.536 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.942 -12.297 -4.676 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.997 -12.246 -6.168 1.00 0.00 H new ATOM 254 N TYR A 17 3.372 -7.185 -4.267 1.00 0.00 N ATOM 255 CA TYR A 17 2.478 -6.079 -4.289 1.00 0.00 C ATOM 256 C TYR A 17 1.177 -6.509 -3.674 1.00 0.00 C ATOM 257 O TYR A 17 0.636 -7.575 -4.013 1.00 0.00 O ATOM 258 CB TYR A 17 2.233 -5.621 -5.740 1.00 0.00 C ATOM 259 CG TYR A 17 3.495 -5.350 -6.520 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.123 -4.119 -6.462 1.00 0.00 C ATOM 261 CD2 TYR A 17 4.067 -6.342 -7.310 1.00 0.00 C ATOM 262 CE1 TYR A 17 5.286 -3.881 -7.165 1.00 0.00 C ATOM 263 CE2 TYR A 17 5.225 -6.114 -8.015 1.00 0.00 C ATOM 264 CZ TYR A 17 5.835 -4.880 -7.938 1.00 0.00 C ATOM 265 OH TYR A 17 7.008 -4.641 -8.632 1.00 0.00 O ATOM 0 H TYR A 17 3.124 -7.925 -4.924 1.00 0.00 H new ATOM 0 HA TYR A 17 2.908 -5.248 -3.729 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.655 -6.386 -6.259 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.625 -4.716 -5.727 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.697 -3.332 -5.857 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.592 -7.310 -7.371 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.764 -2.914 -7.109 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.654 -6.896 -8.625 1.00 0.00 H new ATOM 0 HH TYR A 17 7.264 -5.446 -9.128 1.00 0.00 H new ATOM 275 N ARG A 18 0.712 -5.742 -2.760 1.00 0.00 N ATOM 276 CA ARG A 18 -0.553 -5.956 -2.146 1.00 0.00 C ATOM 277 C ARG A 18 -1.386 -4.716 -2.349 1.00 0.00 C ATOM 278 O ARG A 18 -0.927 -3.604 -2.092 1.00 0.00 O ATOM 279 CB ARG A 18 -0.414 -6.293 -0.653 1.00 0.00 C ATOM 280 CG ARG A 18 0.382 -5.278 0.164 1.00 0.00 C ATOM 281 CD ARG A 18 0.262 -5.555 1.649 1.00 0.00 C ATOM 282 NE ARG A 18 -1.131 -5.421 2.098 1.00 0.00 N ATOM 283 CZ ARG A 18 -1.531 -4.845 3.236 1.00 0.00 C ATOM 284 NH1 ARG A 18 -0.649 -4.440 4.132 1.00 0.00 N ATOM 285 NH2 ARG A 18 -2.825 -4.709 3.476 1.00 0.00 N ATOM 0 H ARG A 18 1.210 -4.925 -2.406 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.040 -6.815 -2.608 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.411 -6.383 -0.222 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.064 -7.268 -0.559 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.431 -5.312 -0.131 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.022 -4.272 -0.051 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.623 -6.561 1.865 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.895 -4.863 2.204 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.855 -5.800 1.488 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.348 -4.566 3.959 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.965 -4.002 4.997 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.508 -5.042 2.795 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.140 -4.271 4.342 1.00 0.00 H new ATOM 299 N VAL A 19 -2.569 -4.879 -2.852 1.00 0.00 N ATOM 300 CA VAL A 19 -3.411 -3.740 -3.099 1.00 0.00 C ATOM 301 C VAL A 19 -3.980 -3.192 -1.807 1.00 0.00 C ATOM 302 O VAL A 19 -4.428 -3.946 -0.943 1.00 0.00 O ATOM 303 CB VAL A 19 -4.556 -4.020 -4.129 1.00 0.00 C ATOM 304 CG1 VAL A 19 -3.988 -4.366 -5.491 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.491 -5.127 -3.653 1.00 0.00 C ATOM 0 H VAL A 19 -2.976 -5.781 -3.100 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.766 -2.987 -3.553 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.139 -3.103 -4.214 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.804 -4.556 -6.188 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.385 -3.534 -5.856 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.365 -5.257 -5.410 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.271 -5.289 -4.397 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.924 -6.048 -3.515 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.947 -4.836 -2.707 1.00 0.00 H new ATOM 315 N CYS A 20 -3.878 -1.893 -1.641 1.00 0.00 N ATOM 316 CA CYS A 20 -4.507 -1.242 -0.528 1.00 0.00 C ATOM 317 C CYS A 20 -5.990 -1.381 -0.702 1.00 0.00 C ATOM 318 O CYS A 20 -6.543 -0.876 -1.666 1.00 0.00 O ATOM 319 CB CYS A 20 -4.137 0.229 -0.444 1.00 0.00 C ATOM 320 SG CYS A 20 -5.125 1.139 0.802 1.00 0.00 S ATOM 0 H CYS A 20 -3.364 -1.271 -2.266 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.168 -1.708 0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.079 0.319 -0.199 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.278 0.691 -1.421 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.390 2.332 0.359 1.00 0.00 H new ATOM 325 N GLU A 21 -6.616 -2.044 0.220 1.00 0.00 N ATOM 326 CA GLU A 21 -8.020 -2.387 0.137 1.00 0.00 C ATOM 327 C GLU A 21 -8.949 -1.154 0.068 1.00 0.00 C ATOM 328 O GLU A 21 -10.100 -1.251 -0.393 1.00 0.00 O ATOM 329 CB GLU A 21 -8.361 -3.337 1.287 1.00 0.00 C ATOM 330 CG GLU A 21 -7.391 -4.520 1.326 1.00 0.00 C ATOM 331 CD GLU A 21 -7.712 -5.560 2.356 1.00 0.00 C ATOM 332 OE1 GLU A 21 -7.374 -5.376 3.544 1.00 0.00 O ATOM 333 OE2 GLU A 21 -8.253 -6.614 1.982 1.00 0.00 O ATOM 0 H GLU A 21 -6.164 -2.373 1.073 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.200 -2.899 -0.808 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -8.321 -2.798 2.233 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -9.381 -3.702 1.171 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.377 -4.993 0.344 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.386 -4.142 1.512 1.00 0.00 H new ATOM 340 N LYS A 22 -8.450 -0.001 0.487 1.00 0.00 N ATOM 341 CA LYS A 22 -9.229 1.225 0.421 1.00 0.00 C ATOM 342 C LYS A 22 -8.990 1.946 -0.926 1.00 0.00 C ATOM 343 O LYS A 22 -9.933 2.235 -1.660 1.00 0.00 O ATOM 344 CB LYS A 22 -8.877 2.134 1.643 1.00 0.00 C ATOM 345 CG LYS A 22 -9.692 3.446 1.817 1.00 0.00 C ATOM 346 CD LYS A 22 -9.290 4.549 0.839 1.00 0.00 C ATOM 347 CE LYS A 22 -10.072 5.840 1.064 1.00 0.00 C ATOM 348 NZ LYS A 22 -9.805 6.452 2.395 1.00 0.00 N ATOM 0 H LYS A 22 -7.513 0.111 0.875 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.292 0.988 0.472 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.996 1.541 2.550 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.822 2.400 1.572 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.752 3.226 1.688 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.564 3.811 2.836 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.224 4.751 0.942 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.452 4.203 -0.182 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.816 6.555 0.282 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -11.138 5.634 0.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.238 7.397 2.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.211 5.852 3.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.778 6.536 2.539 1.00 0.00 H new ATOM 362 N CYS A 23 -7.739 2.173 -1.268 1.00 0.00 N ATOM 363 CA CYS A 23 -7.405 2.978 -2.451 1.00 0.00 C ATOM 364 C CYS A 23 -7.340 2.142 -3.732 1.00 0.00 C ATOM 365 O CYS A 23 -7.377 2.684 -4.842 1.00 0.00 O ATOM 366 CB CYS A 23 -6.076 3.682 -2.232 1.00 0.00 C ATOM 367 SG CYS A 23 -5.962 4.583 -0.652 1.00 0.00 S ATOM 0 H CYS A 23 -6.932 1.819 -0.754 1.00 0.00 H new ATOM 0 HA CYS A 23 -8.204 3.708 -2.581 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.275 2.944 -2.276 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.909 4.383 -3.050 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.790 4.387 -0.124 1.00 0.00 H new ATOM 372 N GLY A 24 -7.244 0.829 -3.575 1.00 0.00 N ATOM 373 CA GLY A 24 -7.136 -0.082 -4.706 1.00 0.00 C ATOM 374 C GLY A 24 -5.853 0.122 -5.464 1.00 0.00 C ATOM 375 O GLY A 24 -5.830 0.082 -6.686 1.00 0.00 O ATOM 0 H GLY A 24 -7.239 0.367 -2.665 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.189 -1.111 -4.351 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.982 0.068 -5.376 1.00 0.00 H new ATOM 379 N LYS A 25 -4.793 0.367 -4.738 1.00 0.00 N ATOM 380 CA LYS A 25 -3.499 0.596 -5.337 1.00 0.00 C ATOM 381 C LYS A 25 -2.540 -0.489 -4.892 1.00 0.00 C ATOM 382 O LYS A 25 -2.471 -0.777 -3.694 1.00 0.00 O ATOM 383 CB LYS A 25 -2.937 1.971 -4.932 1.00 0.00 C ATOM 384 CG LYS A 25 -3.758 3.176 -5.394 1.00 0.00 C ATOM 385 CD LYS A 25 -3.926 3.196 -6.908 1.00 0.00 C ATOM 386 CE LYS A 25 -4.585 4.482 -7.390 1.00 0.00 C ATOM 387 NZ LYS A 25 -5.918 4.713 -6.785 1.00 0.00 N ATOM 0 H LYS A 25 -4.799 0.414 -3.719 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.613 0.576 -6.421 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.853 2.005 -3.846 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.928 2.065 -5.333 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.739 3.152 -4.919 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.270 4.095 -5.070 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.951 3.088 -7.383 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.528 2.342 -7.218 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.935 5.326 -7.157 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.686 4.447 -8.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.596 4.977 -7.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.241 3.844 -6.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.854 5.481 -6.087 1.00 0.00 H new ATOM 401 N PRO A 26 -1.839 -1.143 -5.832 1.00 0.00 N ATOM 402 CA PRO A 26 -0.839 -2.164 -5.507 1.00 0.00 C ATOM 403 C PRO A 26 0.383 -1.557 -4.822 1.00 0.00 C ATOM 404 O PRO A 26 1.106 -0.737 -5.411 1.00 0.00 O ATOM 405 CB PRO A 26 -0.426 -2.740 -6.873 1.00 0.00 C ATOM 406 CG PRO A 26 -1.446 -2.249 -7.841 1.00 0.00 C ATOM 407 CD PRO A 26 -1.979 -0.966 -7.284 1.00 0.00 C ATOM 0 HA PRO A 26 -1.240 -2.911 -4.822 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.573 -2.406 -7.153 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.402 -3.829 -6.848 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.003 -2.090 -8.824 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -2.245 -2.979 -7.966 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.412 -0.106 -7.641 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.018 -0.804 -7.571 1.00 0.00 H new ATOM 415 N LEU A 27 0.586 -1.926 -3.590 1.00 0.00 N ATOM 416 CA LEU A 27 1.704 -1.472 -2.802 1.00 0.00 C ATOM 417 C LEU A 27 2.675 -2.588 -2.573 1.00 0.00 C ATOM 418 O LEU A 27 2.299 -3.651 -2.089 1.00 0.00 O ATOM 419 CB LEU A 27 1.241 -0.938 -1.438 1.00 0.00 C ATOM 420 CG LEU A 27 0.938 0.552 -1.320 1.00 0.00 C ATOM 421 CD1 LEU A 27 2.183 1.357 -1.609 1.00 0.00 C ATOM 422 CD2 LEU A 27 -0.204 0.975 -2.227 1.00 0.00 C ATOM 0 H LEU A 27 -0.033 -2.565 -3.091 1.00 0.00 H new ATOM 0 HA LEU A 27 2.187 -0.669 -3.359 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.343 -1.485 -1.152 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.010 -1.182 -0.705 1.00 0.00 H new ATOM 0 HG LEU A 27 0.618 0.748 -0.297 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.957 2.420 -1.522 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.962 1.092 -0.894 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.530 1.141 -2.620 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.385 2.043 -2.110 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.057 0.763 -3.264 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.105 0.423 -1.959 1.00 0.00 H new ATOM 434 N ALA A 28 3.901 -2.366 -2.934 1.00 0.00 N ATOM 435 CA ALA A 28 4.932 -3.313 -2.650 1.00 0.00 C ATOM 436 C ALA A 28 5.228 -3.272 -1.163 1.00 0.00 C ATOM 437 O ALA A 28 5.114 -2.216 -0.519 1.00 0.00 O ATOM 438 CB ALA A 28 6.164 -3.030 -3.484 1.00 0.00 C ATOM 0 H ALA A 28 4.213 -1.531 -3.429 1.00 0.00 H new ATOM 0 HA ALA A 28 4.603 -4.318 -2.915 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.937 -3.763 -3.252 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.910 -3.094 -4.542 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.534 -2.030 -3.259 1.00 0.00 H new ATOM 444 N LEU A 29 5.577 -4.411 -0.638 1.00 0.00 N ATOM 445 CA LEU A 29 5.807 -4.635 0.798 1.00 0.00 C ATOM 446 C LEU A 29 6.749 -3.642 1.533 1.00 0.00 C ATOM 447 O LEU A 29 6.693 -3.558 2.751 1.00 0.00 O ATOM 448 CB LEU A 29 6.211 -6.092 1.056 1.00 0.00 C ATOM 449 CG LEU A 29 5.066 -7.119 1.281 1.00 0.00 C ATOM 450 CD1 LEU A 29 3.955 -6.998 0.250 1.00 0.00 C ATOM 451 CD2 LEU A 29 5.631 -8.515 1.236 1.00 0.00 C ATOM 0 H LEU A 29 5.719 -5.251 -1.200 1.00 0.00 H new ATOM 0 HA LEU A 29 4.840 -4.420 1.252 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.808 -6.432 0.209 1.00 0.00 H new ATOM 0 HB3 LEU A 29 6.860 -6.112 1.932 1.00 0.00 H new ATOM 0 HG LEU A 29 4.630 -6.906 2.257 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.184 -7.740 0.457 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.521 -5.999 0.299 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.363 -7.168 -0.746 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.830 -9.237 1.394 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.091 -8.690 0.264 1.00 0.00 H new ATOM 0 HD23 LEU A 29 6.381 -8.629 2.018 1.00 0.00 H new ATOM 463 N THR A 30 7.584 -2.894 0.843 1.00 0.00 N ATOM 464 CA THR A 30 8.436 -1.953 1.561 1.00 0.00 C ATOM 465 C THR A 30 7.723 -0.584 1.707 1.00 0.00 C ATOM 466 O THR A 30 7.804 0.073 2.752 1.00 0.00 O ATOM 467 CB THR A 30 9.779 -1.745 0.834 1.00 0.00 C ATOM 468 OG1 THR A 30 10.251 -3.010 0.323 1.00 0.00 O ATOM 469 CG2 THR A 30 10.824 -1.184 1.793 1.00 0.00 C ATOM 0 H THR A 30 7.695 -2.910 -0.171 1.00 0.00 H new ATOM 0 HA THR A 30 8.632 -2.375 2.547 1.00 0.00 H new ATOM 0 HB THR A 30 9.625 -1.041 0.017 1.00 0.00 H new ATOM 0 HG1 THR A 30 11.104 -2.878 -0.141 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.766 -1.043 1.263 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.481 -0.226 2.185 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.972 -1.881 2.618 1.00 0.00 H new ATOM 477 N ALA A 31 6.988 -0.192 0.673 1.00 0.00 N ATOM 478 CA ALA A 31 6.337 1.119 0.623 1.00 0.00 C ATOM 479 C ALA A 31 4.945 1.110 1.248 1.00 0.00 C ATOM 480 O ALA A 31 4.363 2.177 1.494 1.00 0.00 O ATOM 481 CB ALA A 31 6.264 1.610 -0.814 1.00 0.00 C ATOM 0 H ALA A 31 6.825 -0.768 -0.153 1.00 0.00 H new ATOM 0 HA ALA A 31 6.946 1.802 1.215 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.778 2.585 -0.841 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.272 1.695 -1.221 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.690 0.902 -1.412 1.00 0.00 H new ATOM 487 N ILE A 32 4.413 -0.085 1.505 1.00 0.00 N ATOM 488 CA ILE A 32 3.074 -0.237 2.090 1.00 0.00 C ATOM 489 C ILE A 32 2.935 0.524 3.418 1.00 0.00 C ATOM 490 O ILE A 32 1.909 1.150 3.657 1.00 0.00 O ATOM 491 CB ILE A 32 2.649 -1.743 2.264 1.00 0.00 C ATOM 492 CG1 ILE A 32 1.239 -1.874 2.884 1.00 0.00 C ATOM 493 CG2 ILE A 32 3.655 -2.515 3.098 1.00 0.00 C ATOM 494 CD1 ILE A 32 0.114 -1.300 2.043 1.00 0.00 C ATOM 0 H ILE A 32 4.889 -0.968 1.317 1.00 0.00 H new ATOM 0 HA ILE A 32 2.387 0.209 1.371 1.00 0.00 H new ATOM 0 HB ILE A 32 2.624 -2.175 1.264 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.035 -2.929 3.066 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.237 -1.377 3.854 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.328 -3.550 3.196 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.630 -2.487 2.611 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.731 -2.063 4.087 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.835 -1.439 2.561 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.287 -0.236 1.882 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.081 -1.812 1.081 1.00 0.00 H new ATOM 506 N VAL A 33 3.989 0.517 4.233 1.00 0.00 N ATOM 507 CA VAL A 33 3.964 1.203 5.518 1.00 0.00 C ATOM 508 C VAL A 33 3.783 2.716 5.329 1.00 0.00 C ATOM 509 O VAL A 33 2.885 3.317 5.942 1.00 0.00 O ATOM 510 CB VAL A 33 5.215 0.866 6.415 1.00 0.00 C ATOM 511 CG1 VAL A 33 6.536 1.170 5.714 1.00 0.00 C ATOM 512 CG2 VAL A 33 5.140 1.592 7.755 1.00 0.00 C ATOM 0 H VAL A 33 4.868 0.044 4.024 1.00 0.00 H new ATOM 0 HA VAL A 33 3.098 0.827 6.063 1.00 0.00 H new ATOM 0 HB VAL A 33 5.188 -0.208 6.597 1.00 0.00 H new ATOM 0 HG11 VAL A 33 7.365 0.920 6.376 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.608 0.578 4.802 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.579 2.230 5.463 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.016 1.342 8.354 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.113 2.668 7.585 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.238 1.286 8.285 1.00 0.00 H new ATOM 522 N ASP A 34 4.586 3.299 4.420 1.00 0.00 N ATOM 523 CA ASP A 34 4.520 4.728 4.099 1.00 0.00 C ATOM 524 C ASP A 34 3.132 5.073 3.671 1.00 0.00 C ATOM 525 O ASP A 34 2.457 5.919 4.292 1.00 0.00 O ATOM 526 CB ASP A 34 5.467 5.116 2.946 1.00 0.00 C ATOM 527 CG ASP A 34 6.939 5.075 3.273 1.00 0.00 C ATOM 528 OD1 ASP A 34 7.480 6.087 3.765 1.00 0.00 O ATOM 529 OD2 ASP A 34 7.608 4.063 2.962 1.00 0.00 O ATOM 0 H ASP A 34 5.295 2.791 3.892 1.00 0.00 H new ATOM 0 HA ASP A 34 4.818 5.270 4.997 1.00 0.00 H new ATOM 0 HB2 ASP A 34 5.281 4.448 2.105 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.214 6.123 2.615 1.00 0.00 H new ATOM 534 N HIS A 35 2.680 4.364 2.638 1.00 0.00 N ATOM 535 CA HIS A 35 1.367 4.571 2.075 1.00 0.00 C ATOM 536 C HIS A 35 0.293 4.455 3.124 1.00 0.00 C ATOM 537 O HIS A 35 -0.468 5.369 3.309 1.00 0.00 O ATOM 538 CB HIS A 35 1.070 3.596 0.907 1.00 0.00 C ATOM 539 CG HIS A 35 -0.366 3.673 0.401 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.750 4.376 -0.701 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.496 3.179 0.938 1.00 0.00 C ATOM 542 CE1 HIS A 35 -2.068 4.330 -0.838 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.556 3.603 0.190 1.00 0.00 N ATOM 0 H HIS A 35 3.221 3.633 2.175 1.00 0.00 H new ATOM 0 HA HIS A 35 1.361 5.586 1.677 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.749 3.812 0.082 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.278 2.577 1.233 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.115 4.867 -1.330 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.555 2.551 1.815 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.645 4.790 -1.627 1.00 0.00 H new ATOM 551 N LEU A 36 0.248 3.333 3.814 1.00 0.00 N ATOM 552 CA LEU A 36 -0.835 3.058 4.744 1.00 0.00 C ATOM 553 C LEU A 36 -0.858 4.097 5.860 1.00 0.00 C ATOM 554 O LEU A 36 -1.911 4.423 6.401 1.00 0.00 O ATOM 555 CB LEU A 36 -0.719 1.637 5.308 1.00 0.00 C ATOM 556 CG LEU A 36 -1.937 1.117 6.069 1.00 0.00 C ATOM 557 CD1 LEU A 36 -3.123 0.923 5.134 1.00 0.00 C ATOM 558 CD2 LEU A 36 -1.613 -0.165 6.816 1.00 0.00 C ATOM 0 H LEU A 36 0.949 2.594 3.750 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.780 3.124 4.205 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.513 0.956 4.483 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.143 1.601 5.974 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.213 1.869 6.808 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.977 0.552 5.701 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.381 1.876 4.671 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.861 0.202 4.359 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.500 -0.510 7.348 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.295 -0.929 6.107 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.812 0.023 7.531 1.00 0.00 H new ATOM 570 N GLU A 37 0.295 4.644 6.153 1.00 0.00 N ATOM 571 CA GLU A 37 0.419 5.669 7.140 1.00 0.00 C ATOM 572 C GLU A 37 -0.040 7.051 6.619 1.00 0.00 C ATOM 573 O GLU A 37 -0.662 7.805 7.369 1.00 0.00 O ATOM 574 CB GLU A 37 1.853 5.747 7.620 1.00 0.00 C ATOM 575 CG GLU A 37 2.105 6.816 8.652 1.00 0.00 C ATOM 576 CD GLU A 37 3.545 6.924 8.989 1.00 0.00 C ATOM 577 OE1 GLU A 37 4.298 7.520 8.196 1.00 0.00 O ATOM 578 OE2 GLU A 37 3.956 6.425 10.048 1.00 0.00 O ATOM 0 H GLU A 37 1.175 4.384 5.707 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.238 5.404 7.969 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.137 4.781 8.038 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.502 5.926 6.762 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.746 7.775 8.278 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.536 6.592 9.554 1.00 0.00 H new ATOM 585 N ASN A 38 0.218 7.388 5.347 1.00 0.00 N ATOM 586 CA ASN A 38 -0.061 8.757 4.918 1.00 0.00 C ATOM 587 C ASN A 38 -1.238 8.814 4.017 1.00 0.00 C ATOM 588 O ASN A 38 -1.630 9.897 3.571 1.00 0.00 O ATOM 589 CB ASN A 38 1.161 9.422 4.228 1.00 0.00 C ATOM 590 CG ASN A 38 1.385 8.979 2.776 1.00 0.00 C ATOM 591 OD1 ASN A 38 0.864 9.735 1.831 1.00 0.00 O flip ATOM 592 ND2 ASN A 38 2.049 7.994 2.510 1.00 0.00 N flip ATOM 0 H ASN A 38 0.599 6.766 4.634 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.282 9.319 5.825 1.00 0.00 H new ATOM 0 HB2 ASN A 38 1.031 10.504 4.249 1.00 0.00 H new ATOM 0 HB3 ASN A 38 2.057 9.197 4.807 1.00 0.00 H new ATOM 0 HD21 ASN A 38 2.441 7.425 3.261 1.00 0.00 H new ATOM 0 HD22 ASN A 38 2.213 7.737 1.537 1.00 0.00 H new ATOM 599 N HIS A 39 -1.821 7.679 3.759 1.00 0.00 N ATOM 600 CA HIS A 39 -2.877 7.619 2.803 1.00 0.00 C ATOM 601 C HIS A 39 -4.124 8.348 3.279 1.00 0.00 C ATOM 602 O HIS A 39 -4.255 8.654 4.485 1.00 0.00 O ATOM 603 CB HIS A 39 -3.186 6.189 2.322 1.00 0.00 C ATOM 604 CG HIS A 39 -4.012 5.292 3.235 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.690 4.160 2.759 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.257 5.344 4.558 1.00 0.00 C ATOM 607 CE1 HIS A 39 -5.327 3.593 3.797 1.00 0.00 C ATOM 608 NE2 HIS A 39 -5.059 4.296 4.867 1.00 0.00 N ATOM 0 H HIS A 39 -1.582 6.789 4.197 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.511 8.151 1.925 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.706 6.263 1.367 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.237 5.688 2.131 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.882 6.086 5.248 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.950 2.712 3.755 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.405 4.085 5.803 1.00 0.00 H new