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 :FLIP amide:sc= 0 F(o=-1.3,f=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -166:sc= -0.035 (180deg=-0.267) USER MOD Single : A 21 LYS NZ :NH3+ -154:sc= -0.136 (180deg=-0.628) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN :FLIP amide:sc= 0 F(o=-0.56,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 166:sc= -0.0363 (180deg=-0.235) USER MOD Single : A 31 GLN : amide:sc= -0.487 X(o=-0.49,f=0) USER MOD Single : A 32 LYS NZ :NH3+ -163:sc= -0.0559 (180deg=-0.362) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 197 N ALA A 15 -4.488 2.278 1.253 1.00 0.00 N ATOM 198 CA ALA A 15 -3.826 1.721 0.079 1.00 0.00 C ATOM 199 C ALA A 15 -2.883 2.741 -0.547 1.00 0.00 C ATOM 200 O ALA A 15 -1.713 2.457 -0.795 1.00 0.00 O ATOM 201 CB ALA A 15 -4.856 1.253 -0.940 1.00 0.00 C ATOM 0 HA ALA A 15 -3.235 0.862 0.397 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.345 0.840 -1.810 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.488 0.486 -0.492 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.473 2.097 -1.248 1.00 0.00 H new ATOM 207 N SER A 16 -3.411 3.928 -0.809 1.00 0.00 N ATOM 208 CA SER A 16 -2.627 5.005 -1.396 1.00 0.00 C ATOM 209 C SER A 16 -1.483 5.419 -0.473 1.00 0.00 C ATOM 210 O SER A 16 -0.397 5.765 -0.935 1.00 0.00 O ATOM 211 CB SER A 16 -3.519 6.211 -1.695 1.00 0.00 C ATOM 212 OG SER A 16 -2.765 7.280 -2.242 1.00 0.00 O ATOM 0 H SER A 16 -4.384 4.170 -0.623 1.00 0.00 H new ATOM 0 HA SER A 16 -2.199 4.638 -2.329 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.305 5.922 -2.393 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.011 6.540 -0.779 1.00 0.00 H new ATOM 0 HG SER A 16 -3.358 8.038 -2.426 1.00 0.00 H new ATOM 218 N ASN A 17 -1.735 5.371 0.832 1.00 0.00 N ATOM 219 CA ASN A 17 -0.739 5.765 1.824 1.00 0.00 C ATOM 220 C ASN A 17 0.428 4.785 1.877 1.00 0.00 C ATOM 221 O ASN A 17 1.589 5.194 1.860 1.00 0.00 O ATOM 222 CB ASN A 17 -1.392 5.877 3.201 1.00 0.00 C ATOM 223 CG ASN A 17 -2.091 7.208 3.405 1.00 0.00 C ATOM 224 OD1 ASN A 17 -2.568 7.803 2.318 1.00 0.00 O flip ATOM 225 ND2 ASN A 17 -2.203 7.695 4.530 1.00 0.00 N flip ATOM 0 H ASN A 17 -2.623 5.062 1.228 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.341 6.735 1.528 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.113 5.069 3.325 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.632 5.747 3.972 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.822 7.204 5.339 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.677 8.590 4.654 1.00 0.00 H new ATOM 232 N VAL A 18 0.125 3.496 1.949 1.00 0.00 N ATOM 233 CA VAL A 18 1.164 2.479 1.993 1.00 0.00 C ATOM 234 C VAL A 18 1.965 2.491 0.698 1.00 0.00 C ATOM 235 O VAL A 18 3.162 2.204 0.690 1.00 0.00 O ATOM 236 CB VAL A 18 0.577 1.075 2.230 1.00 0.00 C ATOM 237 CG1 VAL A 18 -0.162 1.021 3.558 1.00 0.00 C ATOM 238 CG2 VAL A 18 -0.341 0.672 1.089 1.00 0.00 C ATOM 0 H VAL A 18 -0.827 3.132 1.978 1.00 0.00 H new ATOM 0 HA VAL A 18 1.820 2.715 2.831 1.00 0.00 H new ATOM 0 HB VAL A 18 1.402 0.364 2.267 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.569 0.021 3.707 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.528 1.256 4.368 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.975 1.747 3.552 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.743 -0.323 1.280 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.161 1.386 1.012 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.221 0.663 0.155 1.00 0.00 H new ATOM 248 N GLN A 19 1.289 2.829 -0.397 1.00 0.00 N ATOM 249 CA GLN A 19 1.923 2.901 -1.703 1.00 0.00 C ATOM 250 C GLN A 19 3.118 3.848 -1.667 1.00 0.00 C ATOM 251 O GLN A 19 4.154 3.580 -2.274 1.00 0.00 O ATOM 252 CB GLN A 19 0.913 3.381 -2.744 1.00 0.00 C ATOM 253 CG GLN A 19 1.119 2.761 -4.112 1.00 0.00 C ATOM 254 CD GLN A 19 0.081 3.215 -5.121 1.00 0.00 C ATOM 255 OE1 GLN A 19 -0.973 2.595 -5.265 1.00 0.00 O ATOM 256 NE2 GLN A 19 0.376 4.301 -5.827 1.00 0.00 N ATOM 0 H GLN A 19 0.295 3.058 -0.401 1.00 0.00 H new ATOM 0 HA GLN A 19 2.276 1.906 -1.974 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.094 3.150 -2.396 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.979 4.466 -2.831 1.00 0.00 H new ATOM 0 HG2 GLN A 19 2.113 3.019 -4.478 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.084 1.675 -4.024 1.00 0.00 H new ATOM 0 HE21 GLN A 19 1.262 4.783 -5.674 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.283 4.652 -6.522 1.00 0.00 H new ATOM 265 N LYS A 20 2.959 4.959 -0.949 1.00 0.00 N ATOM 266 CA LYS A 20 4.024 5.950 -0.828 1.00 0.00 C ATOM 267 C LYS A 20 5.252 5.326 -0.179 1.00 0.00 C ATOM 268 O LYS A 20 6.386 5.609 -0.566 1.00 0.00 O ATOM 269 CB LYS A 20 3.570 7.151 0.012 1.00 0.00 C ATOM 270 CG LYS A 20 2.085 7.472 -0.096 1.00 0.00 C ATOM 271 CD LYS A 20 1.675 7.823 -1.518 1.00 0.00 C ATOM 272 CE LYS A 20 2.330 9.111 -1.994 1.00 0.00 C ATOM 273 NZ LYS A 20 1.942 10.277 -1.153 1.00 0.00 N ATOM 0 H LYS A 20 2.105 5.194 -0.444 1.00 0.00 H new ATOM 0 HA LYS A 20 4.271 6.295 -1.832 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.812 6.960 1.057 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.141 8.028 -0.292 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.504 6.616 0.247 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.846 8.305 0.565 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.949 7.007 -2.187 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.591 7.926 -1.569 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.414 8.995 -1.976 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.047 9.301 -3.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.208 11.158 -1.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.914 10.265 -0.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.433 10.223 -0.238 1.00 0.00 H new ATOM 287 N LYS A 21 5.011 4.476 0.811 1.00 0.00 N ATOM 288 CA LYS A 21 6.089 3.809 1.529 1.00 0.00 C ATOM 289 C LYS A 21 6.852 2.858 0.612 1.00 0.00 C ATOM 290 O LYS A 21 8.058 2.661 0.772 1.00 0.00 O ATOM 291 CB LYS A 21 5.525 3.075 2.754 1.00 0.00 C ATOM 292 CG LYS A 21 6.113 1.694 3.001 1.00 0.00 C ATOM 293 CD LYS A 21 5.301 0.615 2.302 1.00 0.00 C ATOM 294 CE LYS A 21 4.108 0.186 3.140 1.00 0.00 C ATOM 295 NZ LYS A 21 4.529 -0.446 4.421 1.00 0.00 N ATOM 0 H LYS A 21 4.075 4.232 1.136 1.00 0.00 H new ATOM 0 HA LYS A 21 6.798 4.561 1.875 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.696 3.690 3.638 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.446 2.978 2.636 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.143 1.666 2.644 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.141 1.495 4.072 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.955 0.986 1.337 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.936 -0.248 2.102 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.482 1.053 3.351 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.499 -0.516 2.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.786 -1.096 4.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.412 -0.975 4.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.683 0.292 5.138 1.00 0.00 H new ATOM 309 N LEU A 22 6.147 2.271 -0.349 1.00 0.00 N ATOM 310 CA LEU A 22 6.771 1.350 -1.291 1.00 0.00 C ATOM 311 C LEU A 22 7.619 2.111 -2.297 1.00 0.00 C ATOM 312 O LEU A 22 8.709 1.671 -2.664 1.00 0.00 O ATOM 313 CB LEU A 22 5.711 0.521 -2.014 1.00 0.00 C ATOM 314 CG LEU A 22 4.933 -0.438 -1.117 1.00 0.00 C ATOM 315 CD1 LEU A 22 3.853 -1.156 -1.909 1.00 0.00 C ATOM 316 CD2 LEU A 22 5.877 -1.439 -0.465 1.00 0.00 C ATOM 0 H LEU A 22 5.148 2.416 -0.496 1.00 0.00 H new ATOM 0 HA LEU A 22 7.417 0.674 -0.731 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.006 1.198 -2.497 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.194 -0.053 -2.804 1.00 0.00 H new ATOM 0 HG LEU A 22 4.449 0.141 -0.331 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.310 -1.835 -1.251 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.161 -0.425 -2.327 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.312 -1.724 -2.718 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.307 -2.116 0.171 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.389 -2.013 -1.238 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.612 -0.906 0.139 1.00 0.00 H new ATOM 328 N THR A 23 7.113 3.256 -2.741 1.00 0.00 N ATOM 329 CA THR A 23 7.839 4.080 -3.693 1.00 0.00 C ATOM 330 C THR A 23 9.088 4.659 -3.035 1.00 0.00 C ATOM 331 O THR A 23 10.119 4.836 -3.686 1.00 0.00 O ATOM 332 CB THR A 23 6.958 5.219 -4.260 1.00 0.00 C ATOM 333 OG1 THR A 23 7.200 5.368 -5.664 1.00 0.00 O ATOM 334 CG2 THR A 23 7.235 6.544 -3.563 1.00 0.00 C ATOM 0 H THR A 23 6.208 3.631 -2.457 1.00 0.00 H new ATOM 0 HA THR A 23 8.129 3.443 -4.529 1.00 0.00 H new ATOM 0 HB THR A 23 5.917 4.949 -4.084 1.00 0.00 H new ATOM 0 HG1 THR A 23 6.639 6.089 -6.018 1.00 0.00 H new ATOM 0 HG21 THR A 23 6.598 7.319 -3.988 1.00 0.00 H new ATOM 0 HG22 THR A 23 7.025 6.446 -2.498 1.00 0.00 H new ATOM 0 HG23 THR A 23 8.281 6.817 -3.703 1.00 0.00 H new ATOM 342 N ARG A 24 8.985 4.953 -1.739 1.00 0.00 N ATOM 343 CA ARG A 24 10.112 5.491 -0.991 1.00 0.00 C ATOM 344 C ARG A 24 11.195 4.433 -0.850 1.00 0.00 C ATOM 345 O ARG A 24 12.387 4.732 -0.906 1.00 0.00 O ATOM 346 CB ARG A 24 9.662 5.973 0.385 1.00 0.00 C ATOM 347 CG ARG A 24 8.851 7.255 0.334 1.00 0.00 C ATOM 348 CD ARG A 24 8.315 7.624 1.702 1.00 0.00 C ATOM 349 NE ARG A 24 9.384 7.957 2.640 1.00 0.00 N ATOM 350 CZ ARG A 24 9.281 7.813 3.958 1.00 0.00 C ATOM 351 NH1 ARG A 24 8.165 7.333 4.492 1.00 0.00 N ATOM 352 NH2 ARG A 24 10.295 8.149 4.743 1.00 0.00 N ATOM 0 H ARG A 24 8.134 4.827 -1.190 1.00 0.00 H new ATOM 0 HA ARG A 24 10.518 6.343 -1.537 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.067 5.193 0.859 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.539 6.130 1.012 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.473 8.066 -0.046 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.022 7.135 -0.363 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.638 8.473 1.609 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.731 6.793 2.098 1.00 0.00 H new ATOM 0 HE ARG A 24 10.259 8.321 2.263 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.383 7.073 3.891 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.089 7.224 5.503 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.154 8.518 4.336 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.216 8.038 5.754 1.00 0.00 H new ATOM 366 N ALA A 25 10.759 3.190 -0.665 1.00 0.00 N ATOM 367 CA ALA A 25 11.673 2.066 -0.531 1.00 0.00 C ATOM 368 C ALA A 25 12.547 1.941 -1.771 1.00 0.00 C ATOM 369 O ALA A 25 13.744 1.673 -1.679 1.00 0.00 O ATOM 370 CB ALA A 25 10.890 0.780 -0.297 1.00 0.00 C ATOM 0 H ALA A 25 9.773 2.938 -0.605 1.00 0.00 H new ATOM 0 HA ALA A 25 12.321 2.241 0.328 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.583 -0.055 -0.198 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.302 0.873 0.616 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.224 0.601 -1.141 1.00 0.00 H new ATOM 376 N GLN A 26 11.932 2.139 -2.934 1.00 0.00 N ATOM 377 CA GLN A 26 12.641 2.057 -4.206 1.00 0.00 C ATOM 378 C GLN A 26 13.750 3.098 -4.290 1.00 0.00 C ATOM 379 O GLN A 26 14.878 2.788 -4.664 1.00 0.00 O ATOM 380 CB GLN A 26 11.664 2.239 -5.367 1.00 0.00 C ATOM 381 CG GLN A 26 10.815 1.009 -5.637 1.00 0.00 C ATOM 382 CD GLN A 26 9.899 1.183 -6.833 1.00 0.00 C ATOM 383 OE1 GLN A 26 8.694 1.684 -6.586 1.00 0.00 O flip ATOM 384 NE2 GLN A 26 10.269 0.872 -7.964 1.00 0.00 N flip ATOM 0 H GLN A 26 10.940 2.358 -3.021 1.00 0.00 H new ATOM 0 HA GLN A 26 13.098 1.070 -4.272 1.00 0.00 H new ATOM 0 HB2 GLN A 26 11.009 3.084 -5.153 1.00 0.00 H new ATOM 0 HB3 GLN A 26 12.224 2.490 -6.268 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.467 0.152 -5.805 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.216 0.785 -4.755 1.00 0.00 H new ATOM 0 HE21 GLN A 26 11.204 0.490 -8.108 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.641 0.996 -8.758 1.00 0.00 H new ATOM 393 N GLU A 27 13.423 4.341 -3.971 1.00 0.00 N ATOM 394 CA GLU A 27 14.413 5.406 -4.012 1.00 0.00 C ATOM 395 C GLU A 27 15.487 5.200 -2.946 1.00 0.00 C ATOM 396 O GLU A 27 16.635 5.606 -3.123 1.00 0.00 O ATOM 397 CB GLU A 27 13.750 6.770 -3.833 1.00 0.00 C ATOM 398 CG GLU A 27 12.646 7.048 -4.842 1.00 0.00 C ATOM 399 CD GLU A 27 13.131 6.961 -6.276 1.00 0.00 C ATOM 400 OE1 GLU A 27 13.607 7.988 -6.805 1.00 0.00 O ATOM 401 OE2 GLU A 27 13.036 5.866 -6.869 1.00 0.00 O ATOM 0 H GLU A 27 12.490 4.635 -3.684 1.00 0.00 H new ATOM 0 HA GLU A 27 14.891 5.376 -4.991 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.336 6.834 -2.827 1.00 0.00 H new ATOM 0 HB3 GLU A 27 14.510 7.547 -3.915 1.00 0.00 H new ATOM 0 HG2 GLU A 27 11.835 6.335 -4.693 1.00 0.00 H new ATOM 0 HG3 GLU A 27 12.235 8.041 -4.661 1.00 0.00 H new ATOM 408 N LYS A 28 15.105 4.566 -1.839 1.00 0.00 N ATOM 409 CA LYS A 28 16.032 4.320 -0.739 1.00 0.00 C ATOM 410 C LYS A 28 17.040 3.220 -1.066 1.00 0.00 C ATOM 411 O LYS A 28 18.215 3.334 -0.721 1.00 0.00 O ATOM 412 CB LYS A 28 15.268 3.962 0.532 1.00 0.00 C ATOM 413 CG LYS A 28 16.159 3.881 1.757 1.00 0.00 C ATOM 414 CD LYS A 28 15.352 3.630 3.018 1.00 0.00 C ATOM 415 CE LYS A 28 16.242 3.579 4.249 1.00 0.00 C ATOM 416 NZ LYS A 28 16.951 4.868 4.477 1.00 0.00 N ATOM 0 H LYS A 28 14.161 4.214 -1.681 1.00 0.00 H new ATOM 0 HA LYS A 28 16.591 5.243 -0.581 1.00 0.00 H new ATOM 0 HB2 LYS A 28 14.491 4.706 0.704 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.767 3.005 0.390 1.00 0.00 H new ATOM 0 HG2 LYS A 28 16.888 3.081 1.625 1.00 0.00 H new ATOM 0 HG3 LYS A 28 16.720 4.810 1.862 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.608 4.418 3.138 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.808 2.690 2.922 1.00 0.00 H new ATOM 0 HE2 LYS A 28 15.638 3.338 5.124 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.973 2.778 4.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 17.354 4.878 5.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.715 4.972 3.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 16.280 5.656 4.375 1.00 0.00 H new ATOM 430 N VAL A 29 16.587 2.152 -1.722 1.00 0.00 N ATOM 431 CA VAL A 29 17.482 1.052 -2.071 1.00 0.00 C ATOM 432 C VAL A 29 18.621 1.543 -2.952 1.00 0.00 C ATOM 433 O VAL A 29 19.731 1.014 -2.899 1.00 0.00 O ATOM 434 CB VAL A 29 16.754 -0.113 -2.775 1.00 0.00 C ATOM 435 CG1 VAL A 29 15.762 -0.772 -1.831 1.00 0.00 C ATOM 436 CG2 VAL A 29 16.059 0.356 -4.040 1.00 0.00 C ATOM 0 H VAL A 29 15.619 2.026 -2.019 1.00 0.00 H new ATOM 0 HA VAL A 29 17.879 0.672 -1.130 1.00 0.00 H new ATOM 0 HB VAL A 29 17.503 -0.852 -3.061 1.00 0.00 H new ATOM 0 HG11 VAL A 29 15.259 -1.591 -2.345 1.00 0.00 H new ATOM 0 HG12 VAL A 29 16.291 -1.161 -0.961 1.00 0.00 H new ATOM 0 HG13 VAL A 29 15.024 -0.038 -1.509 1.00 0.00 H new ATOM 0 HG21 VAL A 29 15.556 -0.487 -4.513 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.325 1.122 -3.789 1.00 0.00 H new ATOM 0 HG23 VAL A 29 16.796 0.770 -4.728 1.00 0.00 H new ATOM 446 N LEU A 30 18.338 2.553 -3.770 1.00 0.00 N ATOM 447 CA LEU A 30 19.347 3.120 -4.654 1.00 0.00 C ATOM 448 C LEU A 30 20.542 3.610 -3.842 1.00 0.00 C ATOM 449 O LEU A 30 21.675 3.612 -4.322 1.00 0.00 O ATOM 450 CB LEU A 30 18.760 4.282 -5.460 1.00 0.00 C ATOM 451 CG LEU A 30 17.482 3.957 -6.232 1.00 0.00 C ATOM 452 CD1 LEU A 30 16.792 5.237 -6.681 1.00 0.00 C ATOM 453 CD2 LEU A 30 17.791 3.069 -7.428 1.00 0.00 C ATOM 0 H LEU A 30 17.420 2.993 -3.838 1.00 0.00 H new ATOM 0 HA LEU A 30 19.677 2.343 -5.344 1.00 0.00 H new ATOM 0 HB2 LEU A 30 18.554 5.108 -4.779 1.00 0.00 H new ATOM 0 HB3 LEU A 30 19.513 4.631 -6.166 1.00 0.00 H new ATOM 0 HG LEU A 30 16.807 3.416 -5.569 1.00 0.00 H new ATOM 0 HD11 LEU A 30 15.884 4.988 -7.229 1.00 0.00 H new ATOM 0 HD12 LEU A 30 16.536 5.838 -5.808 1.00 0.00 H new ATOM 0 HD13 LEU A 30 17.462 5.804 -7.327 1.00 0.00 H new ATOM 0 HD21 LEU A 30 16.869 2.848 -7.965 1.00 0.00 H new ATOM 0 HD22 LEU A 30 18.484 3.583 -8.093 1.00 0.00 H new ATOM 0 HD23 LEU A 30 18.242 2.138 -7.083 1.00 0.00 H new ATOM 465 N GLN A 31 20.273 4.029 -2.609 1.00 0.00 N ATOM 466 CA GLN A 31 21.319 4.510 -1.715 1.00 0.00 C ATOM 467 C GLN A 31 22.260 3.369 -1.343 1.00 0.00 C ATOM 468 O GLN A 31 23.444 3.582 -1.080 1.00 0.00 O ATOM 469 CB GLN A 31 20.699 5.110 -0.450 1.00 0.00 C ATOM 470 CG GLN A 31 19.893 6.373 -0.707 1.00 0.00 C ATOM 471 CD GLN A 31 19.048 6.785 0.485 1.00 0.00 C ATOM 472 OE1 GLN A 31 17.986 7.386 0.327 1.00 0.00 O ATOM 473 NE2 GLN A 31 19.515 6.462 1.687 1.00 0.00 N ATOM 0 H GLN A 31 19.336 4.045 -2.206 1.00 0.00 H new ATOM 0 HA GLN A 31 21.889 5.284 -2.230 1.00 0.00 H new ATOM 0 HB2 GLN A 31 20.053 4.366 0.016 1.00 0.00 H new ATOM 0 HB3 GLN A 31 21.493 5.334 0.262 1.00 0.00 H new ATOM 0 HG2 GLN A 31 20.572 7.186 -0.963 1.00 0.00 H new ATOM 0 HG3 GLN A 31 19.245 6.216 -1.569 1.00 0.00 H new ATOM 0 HE21 GLN A 31 20.401 5.963 1.773 1.00 0.00 H new ATOM 0 HE22 GLN A 31 18.988 6.713 2.523 1.00 0.00 H new ATOM 482 N LYS A 32 21.717 2.156 -1.326 1.00 0.00 N ATOM 483 CA LYS A 32 22.493 0.967 -0.997 1.00 0.00 C ATOM 484 C LYS A 32 23.358 0.544 -2.180 1.00 0.00 C ATOM 485 O LYS A 32 24.527 0.194 -2.015 1.00 0.00 O ATOM 486 CB LYS A 32 21.557 -0.178 -0.603 1.00 0.00 C ATOM 487 CG LYS A 32 20.626 0.163 0.547 1.00 0.00 C ATOM 488 CD LYS A 32 19.503 -0.853 0.673 1.00 0.00 C ATOM 489 CE LYS A 32 18.633 -0.570 1.887 1.00 0.00 C ATOM 490 NZ LYS A 32 19.409 -0.646 3.155 1.00 0.00 N ATOM 0 H LYS A 32 20.737 1.971 -1.538 1.00 0.00 H new ATOM 0 HA LYS A 32 23.145 1.204 -0.156 1.00 0.00 H new ATOM 0 HB2 LYS A 32 20.960 -0.462 -1.470 1.00 0.00 H new ATOM 0 HB3 LYS A 32 22.155 -1.047 -0.329 1.00 0.00 H new ATOM 0 HG2 LYS A 32 21.193 0.198 1.477 1.00 0.00 H new ATOM 0 HG3 LYS A 32 20.204 1.156 0.393 1.00 0.00 H new ATOM 0 HD2 LYS A 32 18.890 -0.834 -0.228 1.00 0.00 H new ATOM 0 HD3 LYS A 32 19.924 -1.855 0.751 1.00 0.00 H new ATOM 0 HE2 LYS A 32 18.188 0.421 1.792 1.00 0.00 H new ATOM 0 HE3 LYS A 32 17.812 -1.286 1.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 18.754 -0.736 3.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 20.039 -1.473 3.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 19.977 0.218 3.267 1.00 0.00 H new ATOM 504 N LEU A 33 22.771 0.578 -3.373 1.00 0.00 N ATOM 505 CA LEU A 33 23.477 0.197 -4.591 1.00 0.00 C ATOM 506 C LEU A 33 24.356 1.339 -5.085 1.00 0.00 C ATOM 507 O LEU A 33 25.585 1.260 -5.035 1.00 0.00 O ATOM 508 CB LEU A 33 22.475 -0.189 -5.685 1.00 0.00 C ATOM 509 CG LEU A 33 21.247 -0.962 -5.204 1.00 0.00 C ATOM 510 CD1 LEU A 33 20.292 -1.220 -6.360 1.00 0.00 C ATOM 511 CD2 LEU A 33 21.656 -2.272 -4.546 1.00 0.00 C ATOM 0 H LEU A 33 21.804 0.867 -3.522 1.00 0.00 H new ATOM 0 HA LEU A 33 24.110 -0.660 -4.362 1.00 0.00 H new ATOM 0 HB2 LEU A 33 22.139 0.720 -6.184 1.00 0.00 H new ATOM 0 HB3 LEU A 33 22.992 -0.790 -6.433 1.00 0.00 H new ATOM 0 HG LEU A 33 20.732 -0.354 -4.460 1.00 0.00 H new ATOM 0 HD11 LEU A 33 19.424 -1.771 -5.999 1.00 0.00 H new ATOM 0 HD12 LEU A 33 19.968 -0.269 -6.783 1.00 0.00 H new ATOM 0 HD13 LEU A 33 20.799 -1.805 -7.127 1.00 0.00 H new ATOM 0 HD21 LEU A 33 20.766 -2.805 -4.212 1.00 0.00 H new ATOM 0 HD22 LEU A 33 22.198 -2.886 -5.265 1.00 0.00 H new ATOM 0 HD23 LEU A 33 22.297 -2.064 -3.690 1.00 0.00 H new ATOM 523 N TYR A 34 23.715 2.400 -5.562 1.00 0.00 N ATOM 524 CA TYR A 34 24.425 3.568 -6.069 1.00 0.00 C ATOM 525 C TYR A 34 25.009 4.389 -4.924 1.00 0.00 C ATOM 526 O TYR A 34 24.288 5.261 -4.393 1.00 0.00 O ATOM 527 CB TYR A 34 23.480 4.433 -6.906 1.00 0.00 C ATOM 528 CG TYR A 34 22.783 3.673 -8.012 1.00 0.00 C ATOM 529 CD1 TYR A 34 23.366 3.547 -9.267 1.00 0.00 C ATOM 530 CD2 TYR A 34 21.545 3.076 -7.800 1.00 0.00 C ATOM 531 CE1 TYR A 34 22.734 2.851 -10.280 1.00 0.00 C ATOM 532 CE2 TYR A 34 20.909 2.377 -8.808 1.00 0.00 C ATOM 533 CZ TYR A 34 21.508 2.267 -10.046 1.00 0.00 C ATOM 534 OH TYR A 34 20.878 1.572 -11.052 1.00 0.00 O ATOM 535 OXT TYR A 34 26.183 4.155 -4.567 1.00 0.00 O ATOM 0 H TYR A 34 22.699 2.475 -5.608 1.00 0.00 H new ATOM 0 HA TYR A 34 25.247 3.224 -6.697 1.00 0.00 H new ATOM 0 HB2 TYR A 34 22.729 4.874 -6.251 1.00 0.00 H new ATOM 0 HB3 TYR A 34 24.046 5.256 -7.343 1.00 0.00 H new ATOM 0 HD1 TYR A 34 24.328 4.000 -9.454 1.00 0.00 H new ATOM 0 HD2 TYR A 34 21.073 3.160 -6.832 1.00 0.00 H new ATOM 0 HE1 TYR A 34 23.199 2.765 -11.251 1.00 0.00 H new ATOM 0 HE2 TYR A 34 19.948 1.919 -8.628 1.00 0.00 H new ATOM 0 HH TYR A 34 20.024 1.222 -10.723 1.00 0.00 H new