USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 183 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 Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= -0.866 K(o=-0.87,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -157:sc= -0.102 (180deg=-0.518) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.575 K(o=-0.57,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 170:sc= -0.0268 (180deg=-0.15) USER MOD Single : A 31 GLN : amide:sc= -2.2! K(o=-2.2!,f=0) USER MOD Single : A 32 LYS NZ :NH3+ -165:sc= -0.07 (180deg=-0.337) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 197 N ALA A 15 -4.552 2.681 0.476 1.00 0.00 N ATOM 198 CA ALA A 15 -3.925 2.268 -0.777 1.00 0.00 C ATOM 199 C ALA A 15 -3.066 3.387 -1.355 1.00 0.00 C ATOM 200 O ALA A 15 -1.935 3.164 -1.779 1.00 0.00 O ATOM 201 CB ALA A 15 -4.984 1.840 -1.781 1.00 0.00 C ATOM 0 HA ALA A 15 -3.275 1.418 -0.567 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.502 1.535 -2.710 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.553 1.003 -1.375 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.657 2.675 -1.978 1.00 0.00 H new ATOM 207 N SER A 16 -3.620 4.589 -1.389 1.00 0.00 N ATOM 208 CA SER A 16 -2.901 5.749 -1.900 1.00 0.00 C ATOM 209 C SER A 16 -1.685 6.064 -1.032 1.00 0.00 C ATOM 210 O SER A 16 -0.639 6.481 -1.528 1.00 0.00 O ATOM 211 CB SER A 16 -3.825 6.964 -1.950 1.00 0.00 C ATOM 212 OG SER A 16 -4.325 7.280 -0.663 1.00 0.00 O ATOM 0 H SER A 16 -4.568 4.788 -1.068 1.00 0.00 H new ATOM 0 HA SER A 16 -2.558 5.515 -2.908 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.283 7.820 -2.353 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.656 6.765 -2.627 1.00 0.00 H new ATOM 0 HG SER A 16 -4.912 8.062 -0.723 1.00 0.00 H new ATOM 218 N ASN A 17 -1.842 5.856 0.271 1.00 0.00 N ATOM 219 CA ASN A 17 -0.789 6.141 1.242 1.00 0.00 C ATOM 220 C ASN A 17 0.372 5.148 1.169 1.00 0.00 C ATOM 221 O ASN A 17 1.529 5.538 1.328 1.00 0.00 O ATOM 222 CB ASN A 17 -1.376 6.150 2.652 1.00 0.00 C ATOM 223 CG ASN A 17 -1.898 7.516 3.052 1.00 0.00 C ATOM 224 OD1 ASN A 17 -1.168 8.331 3.616 1.00 0.00 O ATOM 225 ND2 ASN A 17 -3.168 7.773 2.762 1.00 0.00 N ATOM 0 H ASN A 17 -2.699 5.487 0.684 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.384 7.122 0.996 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.186 5.423 2.710 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.612 5.833 3.363 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.575 8.676 3.008 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.737 7.068 2.294 1.00 0.00 H new ATOM 232 N VAL A 18 0.076 3.872 0.942 1.00 0.00 N ATOM 233 CA VAL A 18 1.127 2.865 0.872 1.00 0.00 C ATOM 234 C VAL A 18 2.051 3.114 -0.316 1.00 0.00 C ATOM 235 O VAL A 18 3.241 2.814 -0.254 1.00 0.00 O ATOM 236 CB VAL A 18 0.558 1.435 0.799 1.00 0.00 C ATOM 237 CG1 VAL A 18 -0.274 1.128 2.033 1.00 0.00 C ATOM 238 CG2 VAL A 18 -0.261 1.238 -0.464 1.00 0.00 C ATOM 0 H VAL A 18 -0.870 3.515 0.805 1.00 0.00 H new ATOM 0 HA VAL A 18 1.702 2.953 1.794 1.00 0.00 H new ATOM 0 HB VAL A 18 1.396 0.739 0.767 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.667 0.114 1.963 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.349 1.215 2.923 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.101 1.834 2.099 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.651 0.220 -0.490 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.091 1.945 -0.473 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.370 1.407 -1.337 1.00 0.00 H new ATOM 248 N GLN A 19 1.496 3.657 -1.398 1.00 0.00 N ATOM 249 CA GLN A 19 2.281 3.965 -2.588 1.00 0.00 C ATOM 250 C GLN A 19 3.447 4.876 -2.230 1.00 0.00 C ATOM 251 O GLN A 19 4.550 4.723 -2.751 1.00 0.00 O ATOM 252 CB GLN A 19 1.401 4.639 -3.639 1.00 0.00 C ATOM 253 CG GLN A 19 0.259 3.766 -4.133 1.00 0.00 C ATOM 254 CD GLN A 19 -0.551 4.424 -5.236 1.00 0.00 C ATOM 255 OE1 GLN A 19 -1.102 3.746 -6.103 1.00 0.00 O ATOM 256 NE2 GLN A 19 -0.626 5.751 -5.209 1.00 0.00 N ATOM 0 H GLN A 19 0.506 3.892 -1.473 1.00 0.00 H new ATOM 0 HA GLN A 19 2.673 3.033 -2.996 1.00 0.00 H new ATOM 0 HB2 GLN A 19 0.989 5.557 -3.220 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.021 4.926 -4.489 1.00 0.00 H new ATOM 0 HG2 GLN A 19 0.662 2.821 -4.499 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -0.399 3.530 -3.297 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.153 6.274 -4.471 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -1.156 6.247 -5.926 1.00 0.00 H new ATOM 265 N LYS A 20 3.189 5.828 -1.336 1.00 0.00 N ATOM 266 CA LYS A 20 4.223 6.756 -0.898 1.00 0.00 C ATOM 267 C LYS A 20 5.365 5.979 -0.260 1.00 0.00 C ATOM 268 O LYS A 20 6.537 6.281 -0.475 1.00 0.00 O ATOM 269 CB LYS A 20 3.659 7.771 0.104 1.00 0.00 C ATOM 270 CG LYS A 20 2.198 8.134 -0.130 1.00 0.00 C ATOM 271 CD LYS A 20 1.957 8.678 -1.530 1.00 0.00 C ATOM 272 CE LYS A 20 2.667 10.005 -1.751 1.00 0.00 C ATOM 273 NZ LYS A 20 2.466 10.519 -3.133 1.00 0.00 N ATOM 0 H LYS A 20 2.277 5.975 -0.904 1.00 0.00 H new ATOM 0 HA LYS A 20 4.591 7.303 -1.766 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.765 7.368 1.111 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.259 8.680 0.060 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.577 7.252 0.027 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.888 8.877 0.605 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.304 7.953 -2.266 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.887 8.807 -1.690 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.298 10.738 -1.034 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.733 9.882 -1.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.966 11.425 -3.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.841 9.831 -3.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.450 10.661 -3.306 1.00 0.00 H new ATOM 287 N LYS A 21 5.004 4.977 0.534 1.00 0.00 N ATOM 288 CA LYS A 21 5.986 4.131 1.196 1.00 0.00 C ATOM 289 C LYS A 21 6.665 3.230 0.168 1.00 0.00 C ATOM 290 O LYS A 21 7.835 2.872 0.306 1.00 0.00 O ATOM 291 CB LYS A 21 5.306 3.305 2.299 1.00 0.00 C ATOM 292 CG LYS A 21 5.827 1.882 2.435 1.00 0.00 C ATOM 293 CD LYS A 21 5.057 0.926 1.539 1.00 0.00 C ATOM 294 CE LYS A 21 3.763 0.471 2.193 1.00 0.00 C ATOM 295 NZ LYS A 21 4.015 -0.339 3.417 1.00 0.00 N ATOM 0 H LYS A 21 4.034 4.731 0.734 1.00 0.00 H new ATOM 0 HA LYS A 21 6.750 4.752 1.663 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.436 3.818 3.252 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.235 3.269 2.100 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.886 1.853 2.177 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.743 1.559 3.473 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.834 1.414 0.590 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.677 0.058 1.313 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.161 1.342 2.452 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.184 -0.117 1.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.189 -0.941 3.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.853 -0.937 3.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.179 0.295 4.225 1.00 0.00 H new ATOM 309 N LEU A 22 5.908 2.872 -0.863 1.00 0.00 N ATOM 310 CA LEU A 22 6.398 2.014 -1.931 1.00 0.00 C ATOM 311 C LEU A 22 7.516 2.706 -2.711 1.00 0.00 C ATOM 312 O LEU A 22 8.530 2.090 -3.038 1.00 0.00 O ATOM 313 CB LEU A 22 5.229 1.630 -2.850 1.00 0.00 C ATOM 314 CG LEU A 22 5.577 1.377 -4.317 1.00 0.00 C ATOM 315 CD1 LEU A 22 6.537 0.203 -4.458 1.00 0.00 C ATOM 316 CD2 LEU A 22 4.312 1.126 -5.123 1.00 0.00 C ATOM 0 H LEU A 22 4.939 3.169 -0.980 1.00 0.00 H new ATOM 0 HA LEU A 22 6.819 1.105 -1.501 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.760 0.731 -2.450 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.484 2.425 -2.807 1.00 0.00 H new ATOM 0 HG LEU A 22 6.072 2.266 -4.706 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.767 0.046 -5.512 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.457 0.418 -3.914 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.075 -0.696 -4.050 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.574 0.947 -6.166 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.794 0.254 -4.725 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.660 1.997 -5.057 1.00 0.00 H new ATOM 328 N THR A 23 7.327 3.991 -3.002 1.00 0.00 N ATOM 329 CA THR A 23 8.328 4.761 -3.729 1.00 0.00 C ATOM 330 C THR A 23 9.574 4.954 -2.871 1.00 0.00 C ATOM 331 O THR A 23 10.689 5.044 -3.385 1.00 0.00 O ATOM 332 CB THR A 23 7.783 6.134 -4.187 1.00 0.00 C ATOM 333 OG1 THR A 23 8.445 6.542 -5.390 1.00 0.00 O ATOM 334 CG2 THR A 23 7.982 7.202 -3.120 1.00 0.00 C ATOM 0 H THR A 23 6.492 4.518 -2.746 1.00 0.00 H new ATOM 0 HA THR A 23 8.588 4.194 -4.623 1.00 0.00 H new ATOM 0 HB THR A 23 6.713 6.023 -4.365 1.00 0.00 H new ATOM 0 HG1 THR A 23 8.095 7.411 -5.677 1.00 0.00 H new ATOM 0 HG21 THR A 23 7.587 8.152 -3.478 1.00 0.00 H new ATOM 0 HG22 THR A 23 7.457 6.910 -2.211 1.00 0.00 H new ATOM 0 HG23 THR A 23 9.045 7.309 -2.906 1.00 0.00 H new ATOM 342 N ARG A 24 9.370 5.020 -1.556 1.00 0.00 N ATOM 343 CA ARG A 24 10.471 5.197 -0.617 1.00 0.00 C ATOM 344 C ARG A 24 11.450 4.038 -0.728 1.00 0.00 C ATOM 345 O ARG A 24 12.660 4.218 -0.585 1.00 0.00 O ATOM 346 CB ARG A 24 9.938 5.290 0.815 1.00 0.00 C ATOM 347 CG ARG A 24 9.147 6.557 1.094 1.00 0.00 C ATOM 348 CD ARG A 24 10.059 7.706 1.489 1.00 0.00 C ATOM 349 NE ARG A 24 10.801 7.415 2.714 1.00 0.00 N ATOM 350 CZ ARG A 24 11.761 8.195 3.198 1.00 0.00 C ATOM 351 NH1 ARG A 24 12.101 9.309 2.563 1.00 0.00 N ATOM 352 NH2 ARG A 24 12.383 7.862 4.321 1.00 0.00 N ATOM 0 H ARG A 24 8.451 4.953 -1.119 1.00 0.00 H new ATOM 0 HA ARG A 24 10.989 6.124 -0.863 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.304 4.426 1.014 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.777 5.236 1.509 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.575 6.833 0.208 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.428 6.370 1.892 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.760 7.908 0.679 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.465 8.609 1.630 1.00 0.00 H new ATOM 0 HE ARG A 24 10.568 6.564 3.227 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.625 9.570 1.700 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.839 9.905 2.938 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.124 7.007 4.813 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.120 8.461 4.693 1.00 0.00 H new ATOM 366 N ALA A 25 10.918 2.845 -0.978 1.00 0.00 N ATOM 367 CA ALA A 25 11.748 1.657 -1.126 1.00 0.00 C ATOM 368 C ALA A 25 12.744 1.844 -2.262 1.00 0.00 C ATOM 369 O ALA A 25 13.911 1.466 -2.149 1.00 0.00 O ATOM 370 CB ALA A 25 10.882 0.431 -1.375 1.00 0.00 C ATOM 0 H ALA A 25 9.917 2.677 -1.082 1.00 0.00 H new ATOM 0 HA ALA A 25 12.303 1.505 -0.200 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.518 -0.448 -1.483 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.204 0.287 -0.533 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.302 0.574 -2.287 1.00 0.00 H new ATOM 376 N GLN A 26 12.271 2.426 -3.360 1.00 0.00 N ATOM 377 CA GLN A 26 13.116 2.677 -4.522 1.00 0.00 C ATOM 378 C GLN A 26 14.263 3.617 -4.168 1.00 0.00 C ATOM 379 O GLN A 26 15.408 3.380 -4.541 1.00 0.00 O ATOM 380 CB GLN A 26 12.289 3.262 -5.665 1.00 0.00 C ATOM 381 CG GLN A 26 11.376 2.243 -6.330 1.00 0.00 C ATOM 382 CD GLN A 26 10.767 2.749 -7.624 1.00 0.00 C ATOM 383 OE1 GLN A 26 10.504 1.973 -8.543 1.00 0.00 O ATOM 384 NE2 GLN A 26 10.535 4.055 -7.703 1.00 0.00 N ATOM 0 H GLN A 26 11.304 2.733 -3.469 1.00 0.00 H new ATOM 0 HA GLN A 26 13.540 1.726 -4.844 1.00 0.00 H new ATOM 0 HB2 GLN A 26 11.686 4.086 -5.283 1.00 0.00 H new ATOM 0 HB3 GLN A 26 12.962 3.680 -6.414 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.942 1.334 -6.532 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.577 1.974 -5.639 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.768 4.663 -6.918 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.124 4.450 -8.549 1.00 0.00 H new ATOM 393 N GLU A 27 13.947 4.701 -3.474 1.00 0.00 N ATOM 394 CA GLU A 27 14.967 5.660 -3.071 1.00 0.00 C ATOM 395 C GLU A 27 15.914 5.048 -2.040 1.00 0.00 C ATOM 396 O GLU A 27 17.086 5.417 -1.962 1.00 0.00 O ATOM 397 CB GLU A 27 14.330 6.928 -2.505 1.00 0.00 C ATOM 398 CG GLU A 27 13.336 7.586 -3.450 1.00 0.00 C ATOM 399 CD GLU A 27 13.987 8.087 -4.724 1.00 0.00 C ATOM 400 OE1 GLU A 27 14.065 7.308 -5.698 1.00 0.00 O ATOM 401 OE2 GLU A 27 14.419 9.259 -4.749 1.00 0.00 O ATOM 0 H GLU A 27 13.000 4.938 -3.180 1.00 0.00 H new ATOM 0 HA GLU A 27 15.541 5.924 -3.959 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.824 6.684 -1.571 1.00 0.00 H new ATOM 0 HB3 GLU A 27 15.117 7.643 -2.264 1.00 0.00 H new ATOM 0 HG2 GLU A 27 12.553 6.871 -3.703 1.00 0.00 H new ATOM 0 HG3 GLU A 27 12.853 8.420 -2.941 1.00 0.00 H new ATOM 408 N LYS A 28 15.393 4.112 -1.250 1.00 0.00 N ATOM 409 CA LYS A 28 16.177 3.456 -0.208 1.00 0.00 C ATOM 410 C LYS A 28 17.210 2.496 -0.788 1.00 0.00 C ATOM 411 O LYS A 28 18.356 2.468 -0.339 1.00 0.00 O ATOM 412 CB LYS A 28 15.255 2.704 0.749 1.00 0.00 C ATOM 413 CG LYS A 28 15.985 2.120 1.943 1.00 0.00 C ATOM 414 CD LYS A 28 15.719 0.631 2.085 1.00 0.00 C ATOM 415 CE LYS A 28 16.585 0.011 3.171 1.00 0.00 C ATOM 416 NZ LYS A 28 16.419 0.704 4.478 1.00 0.00 N ATOM 0 H LYS A 28 14.427 3.790 -1.313 1.00 0.00 H new ATOM 0 HA LYS A 28 16.714 4.235 0.333 1.00 0.00 H new ATOM 0 HB2 LYS A 28 14.477 3.381 1.102 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.756 1.900 0.207 1.00 0.00 H new ATOM 0 HG2 LYS A 28 17.056 2.291 1.835 1.00 0.00 H new ATOM 0 HG3 LYS A 28 15.670 2.635 2.851 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.667 0.469 2.320 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.913 0.133 1.135 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.327 -1.042 3.283 1.00 0.00 H new ATOM 0 HE3 LYS A 28 17.631 0.053 2.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 16.890 0.154 5.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 16.845 1.651 4.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 15.406 0.791 4.698 1.00 0.00 H new ATOM 430 N VAL A 29 16.809 1.704 -1.778 1.00 0.00 N ATOM 431 CA VAL A 29 17.724 0.750 -2.397 1.00 0.00 C ATOM 432 C VAL A 29 18.924 1.469 -2.999 1.00 0.00 C ATOM 433 O VAL A 29 20.027 0.923 -3.042 1.00 0.00 O ATOM 434 CB VAL A 29 17.037 -0.110 -3.476 1.00 0.00 C ATOM 435 CG1 VAL A 29 16.028 -1.053 -2.842 1.00 0.00 C ATOM 436 CG2 VAL A 29 16.368 0.761 -4.522 1.00 0.00 C ATOM 0 H VAL A 29 15.866 1.703 -2.166 1.00 0.00 H new ATOM 0 HA VAL A 29 18.060 0.080 -1.605 1.00 0.00 H new ATOM 0 HB VAL A 29 17.803 -0.705 -3.973 1.00 0.00 H new ATOM 0 HG11 VAL A 29 15.552 -1.652 -3.618 1.00 0.00 H new ATOM 0 HG12 VAL A 29 16.537 -1.710 -2.137 1.00 0.00 H new ATOM 0 HG13 VAL A 29 15.270 -0.474 -2.315 1.00 0.00 H new ATOM 0 HG21 VAL A 29 15.891 0.129 -5.271 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.616 1.389 -4.045 1.00 0.00 H new ATOM 0 HG23 VAL A 29 17.116 1.392 -5.003 1.00 0.00 H new ATOM 446 N LEU A 30 18.702 2.694 -3.469 1.00 0.00 N ATOM 447 CA LEU A 30 19.773 3.491 -4.055 1.00 0.00 C ATOM 448 C LEU A 30 20.915 3.654 -3.058 1.00 0.00 C ATOM 449 O LEU A 30 22.073 3.814 -3.442 1.00 0.00 O ATOM 450 CB LEU A 30 19.255 4.874 -4.461 1.00 0.00 C ATOM 451 CG LEU A 30 18.092 4.876 -5.452 1.00 0.00 C ATOM 452 CD1 LEU A 30 17.471 6.263 -5.539 1.00 0.00 C ATOM 453 CD2 LEU A 30 18.559 4.415 -6.824 1.00 0.00 C ATOM 0 H LEU A 30 17.792 3.154 -3.455 1.00 0.00 H new ATOM 0 HA LEU A 30 20.136 2.972 -4.942 1.00 0.00 H new ATOM 0 HB2 LEU A 30 18.944 5.405 -3.561 1.00 0.00 H new ATOM 0 HB3 LEU A 30 20.080 5.439 -4.895 1.00 0.00 H new ATOM 0 HG LEU A 30 17.334 4.179 -5.095 1.00 0.00 H new ATOM 0 HD11 LEU A 30 16.644 6.248 -6.249 1.00 0.00 H new ATOM 0 HD12 LEU A 30 17.101 6.558 -4.557 1.00 0.00 H new ATOM 0 HD13 LEU A 30 18.223 6.978 -5.873 1.00 0.00 H new ATOM 0 HD21 LEU A 30 17.717 4.423 -7.516 1.00 0.00 H new ATOM 0 HD22 LEU A 30 19.335 5.087 -7.189 1.00 0.00 H new ATOM 0 HD23 LEU A 30 18.959 3.404 -6.751 1.00 0.00 H new ATOM 465 N GLN A 31 20.575 3.619 -1.774 1.00 0.00 N ATOM 466 CA GLN A 31 21.565 3.755 -0.713 1.00 0.00 C ATOM 467 C GLN A 31 22.456 2.519 -0.644 1.00 0.00 C ATOM 468 O GLN A 31 23.632 2.607 -0.290 1.00 0.00 O ATOM 469 CB GLN A 31 20.871 3.984 0.631 1.00 0.00 C ATOM 470 CG GLN A 31 20.110 5.298 0.707 1.00 0.00 C ATOM 471 CD GLN A 31 19.484 5.531 2.068 1.00 0.00 C ATOM 472 OE1 GLN A 31 20.092 6.139 2.948 1.00 0.00 O ATOM 473 NE2 GLN A 31 18.261 5.046 2.248 1.00 0.00 N ATOM 0 H GLN A 31 19.618 3.497 -1.443 1.00 0.00 H new ATOM 0 HA GLN A 31 22.193 4.618 -0.937 1.00 0.00 H new ATOM 0 HB2 GLN A 31 20.180 3.162 0.818 1.00 0.00 H new ATOM 0 HB3 GLN A 31 21.618 3.960 1.425 1.00 0.00 H new ATOM 0 HG2 GLN A 31 20.788 6.120 0.477 1.00 0.00 H new ATOM 0 HG3 GLN A 31 19.330 5.306 -0.054 1.00 0.00 H new ATOM 0 HE21 GLN A 31 17.793 4.548 1.491 1.00 0.00 H new ATOM 0 HE22 GLN A 31 17.789 5.172 3.144 1.00 0.00 H new ATOM 482 N LYS A 32 21.883 1.367 -0.981 1.00 0.00 N ATOM 483 CA LYS A 32 22.622 0.110 -0.967 1.00 0.00 C ATOM 484 C LYS A 32 23.521 -0.002 -2.194 1.00 0.00 C ATOM 485 O LYS A 32 24.665 -0.449 -2.102 1.00 0.00 O ATOM 486 CB LYS A 32 21.654 -1.074 -0.918 1.00 0.00 C ATOM 487 CG LYS A 32 20.736 -1.058 0.292 1.00 0.00 C ATOM 488 CD LYS A 32 19.734 -2.200 0.243 1.00 0.00 C ATOM 489 CE LYS A 32 18.853 -2.220 1.481 1.00 0.00 C ATOM 490 NZ LYS A 32 19.652 -2.369 2.728 1.00 0.00 N ATOM 0 H LYS A 32 20.908 1.279 -1.267 1.00 0.00 H new ATOM 0 HA LYS A 32 23.249 0.093 -0.076 1.00 0.00 H new ATOM 0 HB2 LYS A 32 21.048 -1.075 -1.824 1.00 0.00 H new ATOM 0 HB3 LYS A 32 22.227 -2.001 -0.917 1.00 0.00 H new ATOM 0 HG2 LYS A 32 21.330 -1.132 1.203 1.00 0.00 H new ATOM 0 HG3 LYS A 32 20.205 -0.107 0.335 1.00 0.00 H new ATOM 0 HD2 LYS A 32 19.112 -2.102 -0.646 1.00 0.00 H new ATOM 0 HD3 LYS A 32 20.265 -3.148 0.157 1.00 0.00 H new ATOM 0 HE2 LYS A 32 18.273 -1.298 1.529 1.00 0.00 H new ATOM 0 HE3 LYS A 32 18.140 -3.041 1.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 19.023 -2.632 3.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 20.368 -3.111 2.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 20.123 -1.468 2.948 1.00 0.00 H new ATOM 504 N LEU A 33 22.993 0.407 -3.345 1.00 0.00 N ATOM 505 CA LEU A 33 23.743 0.356 -4.596 1.00 0.00 C ATOM 506 C LEU A 33 24.690 1.545 -4.703 1.00 0.00 C ATOM 507 O LEU A 33 25.911 1.387 -4.695 1.00 0.00 O ATOM 508 CB LEU A 33 22.785 0.356 -5.789 1.00 0.00 C ATOM 509 CG LEU A 33 21.569 -0.560 -5.653 1.00 0.00 C ATOM 510 CD1 LEU A 33 20.671 -0.435 -6.873 1.00 0.00 C ATOM 511 CD2 LEU A 33 22.003 -2.005 -5.454 1.00 0.00 C ATOM 0 H LEU A 33 22.047 0.778 -3.437 1.00 0.00 H new ATOM 0 HA LEU A 33 24.328 -0.564 -4.604 1.00 0.00 H new ATOM 0 HB2 LEU A 33 22.435 1.375 -5.952 1.00 0.00 H new ATOM 0 HB3 LEU A 33 23.341 0.064 -6.680 1.00 0.00 H new ATOM 0 HG LEU A 33 21.003 -0.251 -4.774 1.00 0.00 H new ATOM 0 HD11 LEU A 33 19.810 -1.094 -6.760 1.00 0.00 H new ATOM 0 HD12 LEU A 33 20.329 0.596 -6.969 1.00 0.00 H new ATOM 0 HD13 LEU A 33 21.229 -0.717 -7.766 1.00 0.00 H new ATOM 0 HD21 LEU A 33 21.122 -2.640 -5.359 1.00 0.00 H new ATOM 0 HD22 LEU A 33 22.593 -2.329 -6.311 1.00 0.00 H new ATOM 0 HD23 LEU A 33 22.605 -2.083 -4.549 1.00 0.00 H new ATOM 523 N TYR A 34 24.111 2.737 -4.803 1.00 0.00 N ATOM 524 CA TYR A 34 24.887 3.965 -4.913 1.00 0.00 C ATOM 525 C TYR A 34 25.416 4.398 -3.549 1.00 0.00 C ATOM 526 O TYR A 34 24.691 5.125 -2.837 1.00 0.00 O ATOM 527 CB TYR A 34 24.026 5.076 -5.519 1.00 0.00 C ATOM 528 CG TYR A 34 23.406 4.704 -6.848 1.00 0.00 C ATOM 529 CD1 TYR A 34 22.188 4.034 -6.907 1.00 0.00 C ATOM 530 CD2 TYR A 34 24.038 5.022 -8.043 1.00 0.00 C ATOM 531 CE1 TYR A 34 21.622 3.693 -8.121 1.00 0.00 C ATOM 532 CE2 TYR A 34 23.477 4.685 -9.259 1.00 0.00 C ATOM 533 CZ TYR A 34 22.270 4.020 -9.293 1.00 0.00 C ATOM 534 OH TYR A 34 21.709 3.681 -10.501 1.00 0.00 O ATOM 535 OXT TYR A 34 26.550 4.005 -3.202 1.00 0.00 O ATOM 0 H TYR A 34 23.101 2.878 -4.810 1.00 0.00 H new ATOM 0 HA TYR A 34 25.739 3.775 -5.566 1.00 0.00 H new ATOM 0 HB2 TYR A 34 23.233 5.334 -4.817 1.00 0.00 H new ATOM 0 HB3 TYR A 34 24.638 5.968 -5.650 1.00 0.00 H new ATOM 0 HD1 TYR A 34 21.677 3.777 -5.991 1.00 0.00 H new ATOM 0 HD2 TYR A 34 24.984 5.542 -8.021 1.00 0.00 H new ATOM 0 HE1 TYR A 34 20.676 3.173 -8.151 1.00 0.00 H new ATOM 0 HE2 TYR A 34 23.981 4.941 -10.179 1.00 0.00 H new ATOM 0 HH TYR A 34 22.291 3.984 -11.229 1.00 0.00 H new