USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=9 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= -0.0531 K(o=-0.053,f=-1.4!) USER MOD Single : A 19 GLN :FLIP amide:sc= -0.654 F(o=-2.1,f=-0.65) USER MOD Single : A 20 LYS NZ :NH3+ -167:sc= -0.0436 (180deg=-0.251) USER MOD Single : A 21 LYS NZ :NH3+ -172:sc= -2.01! (180deg=-2.25!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.194 X(o=-0.19,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 154:sc= -1.84! (180deg=-2.78!) USER MOD Single : A 31 GLN :FLIP amide:sc= 0 F(o=-2.3!,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 163:sc= -0.0461 (180deg=-0.324) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 197 N ALA A 15 -4.644 4.018 0.875 1.00 0.00 N ATOM 198 CA ALA A 15 -3.923 3.414 -0.241 1.00 0.00 C ATOM 199 C ALA A 15 -3.108 4.458 -0.993 1.00 0.00 C ATOM 200 O ALA A 15 -1.935 4.250 -1.288 1.00 0.00 O ATOM 201 CB ALA A 15 -4.895 2.720 -1.184 1.00 0.00 C ATOM 0 HA ALA A 15 -3.233 2.672 0.161 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.343 2.274 -2.012 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.432 1.940 -0.644 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.607 3.448 -1.573 1.00 0.00 H new ATOM 207 N SER A 16 -3.741 5.573 -1.315 1.00 0.00 N ATOM 208 CA SER A 16 -3.062 6.654 -2.014 1.00 0.00 C ATOM 209 C SER A 16 -1.917 7.204 -1.166 1.00 0.00 C ATOM 210 O SER A 16 -0.875 7.600 -1.686 1.00 0.00 O ATOM 211 CB SER A 16 -4.048 7.773 -2.354 1.00 0.00 C ATOM 212 OG SER A 16 -3.403 8.828 -3.046 1.00 0.00 O ATOM 0 H SER A 16 -4.722 5.755 -1.105 1.00 0.00 H new ATOM 0 HA SER A 16 -2.650 6.256 -2.941 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.858 7.375 -2.965 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.498 8.156 -1.438 1.00 0.00 H new ATOM 0 HG SER A 16 -4.055 9.530 -3.253 1.00 0.00 H new ATOM 218 N ASN A 17 -2.131 7.217 0.147 1.00 0.00 N ATOM 219 CA ASN A 17 -1.149 7.737 1.095 1.00 0.00 C ATOM 220 C ASN A 17 0.075 6.829 1.231 1.00 0.00 C ATOM 221 O ASN A 17 1.201 7.315 1.332 1.00 0.00 O ATOM 222 CB ASN A 17 -1.809 7.929 2.459 1.00 0.00 C ATOM 223 CG ASN A 17 -2.621 9.207 2.538 1.00 0.00 C ATOM 224 OD1 ASN A 17 -2.304 10.199 1.881 1.00 0.00 O ATOM 225 ND2 ASN A 17 -3.677 9.189 3.344 1.00 0.00 N ATOM 0 H ASN A 17 -2.985 6.869 0.582 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.796 8.693 0.709 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.457 7.078 2.668 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.041 7.943 3.232 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.262 10.019 3.437 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.903 8.345 3.870 1.00 0.00 H new ATOM 232 N VAL A 18 -0.139 5.518 1.248 1.00 0.00 N ATOM 233 CA VAL A 18 0.966 4.576 1.381 1.00 0.00 C ATOM 234 C VAL A 18 1.887 4.629 0.166 1.00 0.00 C ATOM 235 O VAL A 18 3.086 4.375 0.278 1.00 0.00 O ATOM 236 CB VAL A 18 0.472 3.132 1.597 1.00 0.00 C ATOM 237 CG1 VAL A 18 -0.394 3.045 2.842 1.00 0.00 C ATOM 238 CG2 VAL A 18 -0.281 2.622 0.382 1.00 0.00 C ATOM 0 H VAL A 18 -1.060 5.086 1.172 1.00 0.00 H new ATOM 0 HA VAL A 18 1.527 4.879 2.265 1.00 0.00 H new ATOM 0 HB VAL A 18 1.345 2.495 1.739 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.733 2.018 2.978 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.187 3.353 3.711 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.258 3.701 2.731 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.617 1.601 0.564 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.145 3.260 0.195 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.377 2.638 -0.487 1.00 0.00 H new ATOM 248 N GLN A 19 1.321 4.957 -0.993 1.00 0.00 N ATOM 249 CA GLN A 19 2.096 5.049 -2.223 1.00 0.00 C ATOM 250 C GLN A 19 3.271 6.004 -2.050 1.00 0.00 C ATOM 251 O GLN A 19 4.370 5.750 -2.546 1.00 0.00 O ATOM 252 CB GLN A 19 1.211 5.533 -3.370 1.00 0.00 C ATOM 253 CG GLN A 19 0.083 4.578 -3.725 1.00 0.00 C ATOM 254 CD GLN A 19 0.586 3.257 -4.271 1.00 0.00 C ATOM 255 OE1 GLN A 19 0.778 2.284 -3.386 1.00 0.00 O flip ATOM 256 NE2 GLN A 19 0.794 3.109 -5.475 1.00 0.00 N flip ATOM 0 H GLN A 19 0.328 5.163 -1.104 1.00 0.00 H new ATOM 0 HA GLN A 19 2.480 4.056 -2.456 1.00 0.00 H new ATOM 0 HB2 GLN A 19 0.784 6.500 -3.103 1.00 0.00 H new ATOM 0 HB3 GLN A 19 1.831 5.691 -4.252 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -0.523 4.393 -2.838 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -0.567 5.048 -4.463 1.00 0.00 H new ATOM 0 HE21 GLN A 19 0.633 3.883 -6.119 1.00 0.00 H new ATOM 0 HE22 GLN A 19 1.127 2.212 -5.829 1.00 0.00 H new ATOM 265 N LYS A 20 3.029 7.104 -1.343 1.00 0.00 N ATOM 266 CA LYS A 20 4.067 8.098 -1.100 1.00 0.00 C ATOM 267 C LYS A 20 5.219 7.475 -0.325 1.00 0.00 C ATOM 268 O LYS A 20 6.384 7.787 -0.560 1.00 0.00 O ATOM 269 CB LYS A 20 3.512 9.294 -0.316 1.00 0.00 C ATOM 270 CG LYS A 20 2.034 9.574 -0.553 1.00 0.00 C ATOM 271 CD LYS A 20 1.726 9.838 -2.018 1.00 0.00 C ATOM 272 CE LYS A 20 2.432 11.087 -2.528 1.00 0.00 C ATOM 273 NZ LYS A 20 2.035 12.302 -1.764 1.00 0.00 N ATOM 0 H LYS A 20 2.124 7.329 -0.929 1.00 0.00 H new ATOM 0 HA LYS A 20 4.426 8.451 -2.067 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.669 9.119 0.748 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.084 10.183 -0.581 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.445 8.724 -0.207 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.730 10.436 0.041 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.032 8.978 -2.614 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.650 9.950 -2.149 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.511 10.949 -2.455 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.199 11.230 -3.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.357 13.151 -2.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.000 12.329 -1.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.470 12.276 -0.820 1.00 0.00 H new ATOM 287 N LYS A 21 4.878 6.597 0.610 1.00 0.00 N ATOM 288 CA LYS A 21 5.874 5.922 1.429 1.00 0.00 C ATOM 289 C LYS A 21 6.656 4.895 0.610 1.00 0.00 C ATOM 290 O LYS A 21 7.837 4.654 0.864 1.00 0.00 O ATOM 291 CB LYS A 21 5.191 5.269 2.641 1.00 0.00 C ATOM 292 CG LYS A 21 5.755 3.912 3.032 1.00 0.00 C ATOM 293 CD LYS A 21 5.035 2.787 2.308 1.00 0.00 C ATOM 294 CE LYS A 21 3.740 2.410 3.009 1.00 0.00 C ATOM 295 NZ LYS A 21 3.085 1.236 2.370 1.00 0.00 N ATOM 0 H LYS A 21 3.915 6.336 0.820 1.00 0.00 H new ATOM 0 HA LYS A 21 6.592 6.658 1.789 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.275 5.942 3.494 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.128 5.158 2.426 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.819 3.876 2.797 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.661 3.773 4.109 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.820 3.092 1.284 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.686 1.915 2.251 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.946 2.186 4.056 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.058 3.260 2.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.143 1.094 2.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.988 1.406 1.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.665 0.387 2.527 1.00 0.00 H new ATOM 309 N LEU A 22 5.990 4.294 -0.374 1.00 0.00 N ATOM 310 CA LEU A 22 6.622 3.287 -1.221 1.00 0.00 C ATOM 311 C LEU A 22 7.716 3.895 -2.084 1.00 0.00 C ATOM 312 O LEU A 22 8.722 3.247 -2.371 1.00 0.00 O ATOM 313 CB LEU A 22 5.581 2.605 -2.105 1.00 0.00 C ATOM 314 CG LEU A 22 4.525 1.807 -1.347 1.00 0.00 C ATOM 315 CD1 LEU A 22 3.502 1.226 -2.310 1.00 0.00 C ATOM 316 CD2 LEU A 22 5.177 0.700 -0.527 1.00 0.00 C ATOM 0 H LEU A 22 5.015 4.487 -0.603 1.00 0.00 H new ATOM 0 HA LEU A 22 7.079 2.544 -0.567 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.081 3.365 -2.706 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.094 1.937 -2.797 1.00 0.00 H new ATOM 0 HG LEU A 22 4.009 2.482 -0.664 1.00 0.00 H new ATOM 0 HD11 LEU A 22 2.757 0.660 -1.751 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.012 2.035 -2.852 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.003 0.566 -3.018 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.408 0.142 0.007 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.719 0.027 -1.191 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.870 1.139 0.190 1.00 0.00 H new ATOM 328 N THR A 23 7.518 5.140 -2.498 1.00 0.00 N ATOM 329 CA THR A 23 8.504 5.822 -3.326 1.00 0.00 C ATOM 330 C THR A 23 9.797 6.014 -2.541 1.00 0.00 C ATOM 331 O THR A 23 10.890 5.999 -3.110 1.00 0.00 O ATOM 332 CB THR A 23 7.990 7.187 -3.836 1.00 0.00 C ATOM 333 OG1 THR A 23 8.601 7.498 -5.094 1.00 0.00 O ATOM 334 CG2 THR A 23 8.293 8.301 -2.844 1.00 0.00 C ATOM 0 H THR A 23 6.691 5.694 -2.276 1.00 0.00 H new ATOM 0 HA THR A 23 8.691 5.195 -4.198 1.00 0.00 H new ATOM 0 HB THR A 23 6.909 7.113 -3.953 1.00 0.00 H new ATOM 0 HG1 THR A 23 8.270 8.364 -5.413 1.00 0.00 H new ATOM 0 HG21 THR A 23 7.918 9.247 -3.234 1.00 0.00 H new ATOM 0 HG22 THR A 23 7.808 8.083 -1.893 1.00 0.00 H new ATOM 0 HG23 THR A 23 9.370 8.372 -2.694 1.00 0.00 H new ATOM 342 N ARG A 24 9.662 6.196 -1.228 1.00 0.00 N ATOM 343 CA ARG A 24 10.816 6.370 -0.360 1.00 0.00 C ATOM 344 C ARG A 24 11.627 5.081 -0.309 1.00 0.00 C ATOM 345 O ARG A 24 12.857 5.102 -0.375 1.00 0.00 O ATOM 346 CB ARG A 24 10.371 6.768 1.044 1.00 0.00 C ATOM 347 CG ARG A 24 9.805 8.174 1.114 1.00 0.00 C ATOM 348 CD ARG A 24 9.315 8.499 2.510 1.00 0.00 C ATOM 349 NE ARG A 24 10.393 8.453 3.493 1.00 0.00 N ATOM 350 CZ ARG A 24 10.276 7.891 4.693 1.00 0.00 C ATOM 351 NH1 ARG A 24 9.130 7.332 5.060 1.00 0.00 N ATOM 352 NH2 ARG A 24 11.307 7.889 5.527 1.00 0.00 N ATOM 0 H ARG A 24 8.763 6.226 -0.746 1.00 0.00 H new ATOM 0 HA ARG A 24 11.441 7.167 -0.764 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.618 6.062 1.393 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.220 6.691 1.723 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.570 8.892 0.818 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.983 8.274 0.405 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.863 9.491 2.514 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.535 7.792 2.794 1.00 0.00 H new ATOM 0 HE ARG A 24 11.288 8.876 3.246 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.335 7.332 4.421 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.044 6.902 5.981 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.189 8.318 5.248 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.218 7.458 6.447 1.00 0.00 H new ATOM 366 N ALA A 25 10.918 3.961 -0.192 1.00 0.00 N ATOM 367 CA ALA A 25 11.549 2.650 -0.150 1.00 0.00 C ATOM 368 C ALA A 25 12.355 2.416 -1.418 1.00 0.00 C ATOM 369 O ALA A 25 13.416 1.796 -1.389 1.00 0.00 O ATOM 370 CB ALA A 25 10.496 1.562 0.020 1.00 0.00 C ATOM 0 H ALA A 25 9.900 3.939 -0.124 1.00 0.00 H new ATOM 0 HA ALA A 25 12.225 2.613 0.704 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.982 0.587 0.050 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.952 1.725 0.950 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.800 1.595 -0.818 1.00 0.00 H new ATOM 376 N GLN A 26 11.833 2.916 -2.534 1.00 0.00 N ATOM 377 CA GLN A 26 12.500 2.781 -3.822 1.00 0.00 C ATOM 378 C GLN A 26 13.864 3.455 -3.795 1.00 0.00 C ATOM 379 O GLN A 26 14.848 2.908 -4.284 1.00 0.00 O ATOM 380 CB GLN A 26 11.638 3.381 -4.931 1.00 0.00 C ATOM 381 CG GLN A 26 10.780 2.352 -5.644 1.00 0.00 C ATOM 382 CD GLN A 26 9.630 2.977 -6.408 1.00 0.00 C ATOM 383 OE1 GLN A 26 9.762 3.312 -7.586 1.00 0.00 O ATOM 384 NE2 GLN A 26 8.495 3.140 -5.741 1.00 0.00 N ATOM 0 H GLN A 26 10.947 3.420 -2.571 1.00 0.00 H new ATOM 0 HA GLN A 26 12.644 1.719 -4.023 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.993 4.150 -4.505 1.00 0.00 H new ATOM 0 HB3 GLN A 26 12.284 3.873 -5.658 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.402 1.782 -6.334 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.385 1.646 -4.914 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.430 2.848 -4.766 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.687 3.557 -6.203 1.00 0.00 H new ATOM 393 N GLU A 27 13.916 4.659 -3.244 1.00 0.00 N ATOM 394 CA GLU A 27 15.172 5.384 -3.148 1.00 0.00 C ATOM 395 C GLU A 27 16.120 4.688 -2.175 1.00 0.00 C ATOM 396 O GLU A 27 17.339 4.746 -2.332 1.00 0.00 O ATOM 397 CB GLU A 27 14.935 6.825 -2.705 1.00 0.00 C ATOM 398 CG GLU A 27 13.891 7.556 -3.535 1.00 0.00 C ATOM 399 CD GLU A 27 13.654 8.975 -3.053 1.00 0.00 C ATOM 400 OE1 GLU A 27 12.773 9.169 -2.189 1.00 0.00 O ATOM 401 OE2 GLU A 27 14.349 9.890 -3.541 1.00 0.00 O ATOM 0 H GLU A 27 13.109 5.151 -2.860 1.00 0.00 H new ATOM 0 HA GLU A 27 15.629 5.396 -4.137 1.00 0.00 H new ATOM 0 HB2 GLU A 27 14.623 6.828 -1.661 1.00 0.00 H new ATOM 0 HB3 GLU A 27 15.877 7.372 -2.758 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.211 7.578 -4.577 1.00 0.00 H new ATOM 0 HG3 GLU A 27 12.952 7.003 -3.501 1.00 0.00 H new ATOM 408 N LYS A 28 15.547 4.031 -1.168 1.00 0.00 N ATOM 409 CA LYS A 28 16.338 3.333 -0.161 1.00 0.00 C ATOM 410 C LYS A 28 16.964 2.053 -0.711 1.00 0.00 C ATOM 411 O LYS A 28 18.132 1.768 -0.446 1.00 0.00 O ATOM 412 CB LYS A 28 15.479 3.006 1.056 1.00 0.00 C ATOM 413 CG LYS A 28 16.273 2.380 2.185 1.00 0.00 C ATOM 414 CD LYS A 28 15.736 2.792 3.543 1.00 0.00 C ATOM 415 CE LYS A 28 16.230 4.173 3.951 1.00 0.00 C ATOM 416 NZ LYS A 28 15.591 5.256 3.152 1.00 0.00 N ATOM 0 H LYS A 28 14.538 3.969 -1.029 1.00 0.00 H new ATOM 0 HA LYS A 28 17.148 4.001 0.133 1.00 0.00 H new ATOM 0 HB2 LYS A 28 15.003 3.919 1.415 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.680 2.326 0.759 1.00 0.00 H new ATOM 0 HG2 LYS A 28 16.240 1.294 2.095 1.00 0.00 H new ATOM 0 HG3 LYS A 28 17.319 2.675 2.102 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.646 2.788 3.519 1.00 0.00 H new ATOM 0 HD3 LYS A 28 16.041 2.061 4.292 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.023 4.333 5.009 1.00 0.00 H new ATOM 0 HE3 LYS A 28 17.312 4.222 3.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.588 6.138 3.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 16.125 5.399 2.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 14.613 4.988 2.923 1.00 0.00 H new ATOM 430 N VAL A 29 16.190 1.283 -1.472 1.00 0.00 N ATOM 431 CA VAL A 29 16.691 0.035 -2.040 1.00 0.00 C ATOM 432 C VAL A 29 17.904 0.296 -2.925 1.00 0.00 C ATOM 433 O VAL A 29 18.793 -0.548 -3.035 1.00 0.00 O ATOM 434 CB VAL A 29 15.614 -0.727 -2.840 1.00 0.00 C ATOM 435 CG1 VAL A 29 14.545 -1.269 -1.904 1.00 0.00 C ATOM 436 CG2 VAL A 29 14.988 0.156 -3.905 1.00 0.00 C ATOM 0 H VAL A 29 15.221 1.499 -1.708 1.00 0.00 H new ATOM 0 HA VAL A 29 16.981 -0.595 -1.199 1.00 0.00 H new ATOM 0 HB VAL A 29 16.099 -1.563 -3.343 1.00 0.00 H new ATOM 0 HG11 VAL A 29 13.792 -1.804 -2.483 1.00 0.00 H new ATOM 0 HG12 VAL A 29 15.002 -1.950 -1.185 1.00 0.00 H new ATOM 0 HG13 VAL A 29 14.074 -0.442 -1.372 1.00 0.00 H new ATOM 0 HG21 VAL A 29 14.234 -0.411 -4.450 1.00 0.00 H new ATOM 0 HG22 VAL A 29 14.521 1.020 -3.433 1.00 0.00 H new ATOM 0 HG23 VAL A 29 15.759 0.493 -4.597 1.00 0.00 H new ATOM 446 N LEU A 30 17.930 1.464 -3.559 1.00 0.00 N ATOM 447 CA LEU A 30 19.047 1.838 -4.420 1.00 0.00 C ATOM 448 C LEU A 30 20.354 1.780 -3.637 1.00 0.00 C ATOM 449 O LEU A 30 21.399 1.423 -4.177 1.00 0.00 O ATOM 450 CB LEU A 30 18.849 3.251 -4.975 1.00 0.00 C ATOM 451 CG LEU A 30 17.562 3.469 -5.770 1.00 0.00 C ATOM 452 CD1 LEU A 30 17.312 4.955 -5.982 1.00 0.00 C ATOM 453 CD2 LEU A 30 17.632 2.743 -7.105 1.00 0.00 C ATOM 0 H LEU A 30 17.193 2.166 -3.493 1.00 0.00 H new ATOM 0 HA LEU A 30 19.089 1.133 -5.251 1.00 0.00 H new ATOM 0 HB2 LEU A 30 18.866 3.955 -4.143 1.00 0.00 H new ATOM 0 HB3 LEU A 30 19.697 3.494 -5.615 1.00 0.00 H new ATOM 0 HG LEU A 30 16.729 3.059 -5.199 1.00 0.00 H new ATOM 0 HD11 LEU A 30 16.392 5.092 -6.550 1.00 0.00 H new ATOM 0 HD12 LEU A 30 17.219 5.450 -5.015 1.00 0.00 H new ATOM 0 HD13 LEU A 30 18.146 5.389 -6.533 1.00 0.00 H new ATOM 0 HD21 LEU A 30 16.708 2.909 -7.658 1.00 0.00 H new ATOM 0 HD22 LEU A 30 18.474 3.124 -7.683 1.00 0.00 H new ATOM 0 HD23 LEU A 30 17.765 1.675 -6.932 1.00 0.00 H new ATOM 465 N GLN A 31 20.280 2.139 -2.358 1.00 0.00 N ATOM 466 CA GLN A 31 21.451 2.128 -1.488 1.00 0.00 C ATOM 467 C GLN A 31 21.994 0.712 -1.332 1.00 0.00 C ATOM 468 O GLN A 31 23.190 0.514 -1.117 1.00 0.00 O ATOM 469 CB GLN A 31 21.097 2.711 -0.118 1.00 0.00 C ATOM 470 CG GLN A 31 20.741 4.187 -0.160 1.00 0.00 C ATOM 471 CD GLN A 31 20.434 4.753 1.214 1.00 0.00 C ATOM 472 OE1 GLN A 31 19.170 4.689 1.612 1.00 0.00 O flip ATOM 473 NE2 GLN A 31 21.325 5.241 1.909 1.00 0.00 N flip ATOM 0 H GLN A 31 19.420 2.441 -1.901 1.00 0.00 H new ATOM 0 HA GLN A 31 22.225 2.745 -1.946 1.00 0.00 H new ATOM 0 HB2 GLN A 31 20.257 2.155 0.298 1.00 0.00 H new ATOM 0 HB3 GLN A 31 21.940 2.568 0.558 1.00 0.00 H new ATOM 0 HG2 GLN A 31 21.567 4.744 -0.602 1.00 0.00 H new ATOM 0 HG3 GLN A 31 19.877 4.330 -0.809 1.00 0.00 H new ATOM 0 HE21 GLN A 31 22.284 5.269 1.563 1.00 0.00 H new ATOM 0 HE22 GLN A 31 21.104 5.617 2.831 1.00 0.00 H new ATOM 482 N LYS A 32 21.105 -0.269 -1.439 1.00 0.00 N ATOM 483 CA LYS A 32 21.490 -1.671 -1.317 1.00 0.00 C ATOM 484 C LYS A 32 22.220 -2.136 -2.573 1.00 0.00 C ATOM 485 O LYS A 32 23.257 -2.796 -2.494 1.00 0.00 O ATOM 486 CB LYS A 32 20.252 -2.541 -1.085 1.00 0.00 C ATOM 487 CG LYS A 32 19.415 -2.107 0.109 1.00 0.00 C ATOM 488 CD LYS A 32 18.084 -2.843 0.157 1.00 0.00 C ATOM 489 CE LYS A 32 18.273 -4.329 0.425 1.00 0.00 C ATOM 490 NZ LYS A 32 18.942 -4.576 1.732 1.00 0.00 N ATOM 0 H LYS A 32 20.111 -0.119 -1.610 1.00 0.00 H new ATOM 0 HA LYS A 32 22.161 -1.770 -0.464 1.00 0.00 H new ATOM 0 HB2 LYS A 32 19.631 -2.519 -1.980 1.00 0.00 H new ATOM 0 HB3 LYS A 32 20.567 -3.574 -0.940 1.00 0.00 H new ATOM 0 HG2 LYS A 32 19.968 -2.294 1.029 1.00 0.00 H new ATOM 0 HG3 LYS A 32 19.236 -1.033 0.058 1.00 0.00 H new ATOM 0 HD2 LYS A 32 17.456 -2.410 0.936 1.00 0.00 H new ATOM 0 HD3 LYS A 32 17.559 -2.707 -0.788 1.00 0.00 H new ATOM 0 HE2 LYS A 32 17.303 -4.826 0.414 1.00 0.00 H new ATOM 0 HE3 LYS A 32 18.867 -4.770 -0.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 18.799 -5.567 2.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 19.960 -4.385 1.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 18.535 -3.948 2.454 1.00 0.00 H new ATOM 504 N LEU A 33 21.669 -1.781 -3.728 1.00 0.00 N ATOM 505 CA LEU A 33 22.259 -2.157 -5.009 1.00 0.00 C ATOM 506 C LEU A 33 23.402 -1.215 -5.373 1.00 0.00 C ATOM 507 O LEU A 33 24.572 -1.593 -5.329 1.00 0.00 O ATOM 508 CB LEU A 33 21.197 -2.124 -6.110 1.00 0.00 C ATOM 509 CG LEU A 33 19.815 -2.635 -5.702 1.00 0.00 C ATOM 510 CD1 LEU A 33 18.829 -2.473 -6.849 1.00 0.00 C ATOM 511 CD2 LEU A 33 19.887 -4.089 -5.258 1.00 0.00 C ATOM 0 H LEU A 33 20.813 -1.232 -3.804 1.00 0.00 H new ATOM 0 HA LEU A 33 22.653 -3.169 -4.918 1.00 0.00 H new ATOM 0 HB2 LEU A 33 21.097 -1.098 -6.464 1.00 0.00 H new ATOM 0 HB3 LEU A 33 21.552 -2.719 -6.952 1.00 0.00 H new ATOM 0 HG LEU A 33 19.465 -2.040 -4.859 1.00 0.00 H new ATOM 0 HD11 LEU A 33 17.850 -2.842 -6.542 1.00 0.00 H new ATOM 0 HD12 LEU A 33 18.752 -1.419 -7.117 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.177 -3.042 -7.711 1.00 0.00 H new ATOM 0 HD21 LEU A 33 18.893 -4.432 -4.972 1.00 0.00 H new ATOM 0 HD22 LEU A 33 20.260 -4.702 -6.078 1.00 0.00 H new ATOM 0 HD23 LEU A 33 20.560 -4.176 -4.405 1.00 0.00 H new ATOM 523 N TYR A 34 23.046 0.014 -5.732 1.00 0.00 N ATOM 524 CA TYR A 34 24.029 1.021 -6.108 1.00 0.00 C ATOM 525 C TYR A 34 24.902 1.403 -4.916 1.00 0.00 C ATOM 526 O TYR A 34 25.978 0.791 -4.752 1.00 0.00 O ATOM 527 CB TYR A 34 23.324 2.261 -6.662 1.00 0.00 C ATOM 528 CG TYR A 34 22.443 1.972 -7.858 1.00 0.00 C ATOM 529 CD1 TYR A 34 22.955 2.022 -9.147 1.00 0.00 C ATOM 530 CD2 TYR A 34 21.098 1.649 -7.697 1.00 0.00 C ATOM 531 CE1 TYR A 34 22.156 1.758 -10.244 1.00 0.00 C ATOM 532 CE2 TYR A 34 20.295 1.384 -8.790 1.00 0.00 C ATOM 533 CZ TYR A 34 20.828 1.441 -10.060 1.00 0.00 C ATOM 534 OH TYR A 34 20.031 1.178 -11.150 1.00 0.00 O ATOM 535 OXT TYR A 34 24.503 2.313 -4.158 1.00 0.00 O ATOM 0 H TYR A 34 22.079 0.337 -5.770 1.00 0.00 H new ATOM 0 HA TYR A 34 24.672 0.600 -6.881 1.00 0.00 H new ATOM 0 HB2 TYR A 34 22.718 2.707 -5.874 1.00 0.00 H new ATOM 0 HB3 TYR A 34 24.074 3.000 -6.944 1.00 0.00 H new ATOM 0 HD1 TYR A 34 23.995 2.271 -9.296 1.00 0.00 H new ATOM 0 HD2 TYR A 34 20.676 1.605 -6.704 1.00 0.00 H new ATOM 0 HE1 TYR A 34 22.571 1.800 -11.240 1.00 0.00 H new ATOM 0 HE2 TYR A 34 19.254 1.133 -8.650 1.00 0.00 H new ATOM 0 HH TYR A 34 19.122 0.970 -10.848 1.00 0.00 H new