USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 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 29 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 31 ASN : amide:sc= -3.82! C(o=-3.8!,f=-4.7!) USER MOD Single : A 2 THR OG1 : rot 31:sc= 0.788 USER MOD Single : A 13 HIS : no HD1:sc= -0.0426 X(o=-0.043,f=-0.069) USER MOD Single : A 14 SER OG : rot 180:sc= -0.22 USER MOD Single : A 19 HIS :FLIP no HD1:sc= -1.05 F(o=-1.8,f=-1) USER MOD Single : A 25 ASN : amide:sc= -3.42! C(o=-3.4!,f=-4.5!) USER MOD Single : A 33 LYS NZ :NH3+ -123:sc= 0 (180deg=-0.0257) USER MOD Single : A 40 ASN : amide:sc= -2.73! C(o=-2.7!,f=-5!) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 3.486 1.052 -4.449 1.00 1.00 N ATOM 14 CA THR A 2 3.746 2.515 -4.542 1.00 1.00 C ATOM 15 C THR A 2 2.484 3.324 -4.264 1.00 1.00 C ATOM 16 O THR A 2 1.382 2.826 -4.383 1.00 1.00 O ATOM 17 CB THR A 2 4.220 2.837 -5.965 1.00 1.00 C ATOM 18 OG1 THR A 2 4.924 1.688 -6.396 1.00 1.00 O ATOM 19 CG2 THR A 2 5.272 3.950 -5.948 1.00 1.00 C ATOM 0 HA THR A 2 4.500 2.778 -3.800 1.00 1.00 H new ATOM 0 HB THR A 2 3.368 3.124 -6.582 1.00 1.00 H new ATOM 0 HG1 THR A 2 4.537 0.891 -5.978 1.00 1.00 H new ATOM 0 HG21 THR A 2 5.594 4.162 -6.968 1.00 1.00 H new ATOM 0 HG22 THR A 2 4.842 4.850 -5.509 1.00 1.00 H new ATOM 0 HG23 THR A 2 6.130 3.631 -5.356 1.00 1.00 H new ATOM 27 N CYS A 3 2.681 4.564 -3.897 1.00 1.00 N ATOM 28 CA CYS A 3 1.523 5.448 -3.606 1.00 1.00 C ATOM 29 C CYS A 3 1.729 6.816 -4.259 1.00 1.00 C ATOM 30 O CYS A 3 0.785 7.445 -4.694 1.00 1.00 O ATOM 31 CB CYS A 3 1.412 5.624 -2.079 1.00 1.00 C ATOM 32 SG CYS A 3 2.914 5.407 -1.094 1.00 1.00 S ATOM 0 H CYS A 3 3.597 4.999 -3.787 1.00 1.00 H new ATOM 0 HA CYS A 3 0.612 5.001 -4.004 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.025 6.624 -1.884 1.00 1.00 H new ATOM 0 HB3 CYS A 3 0.667 4.917 -1.714 1.00 1.00 H new ATOM 160 N HIS A 13 -3.164 5.104 1.101 1.00 1.00 N ATOM 161 CA HIS A 13 -2.915 3.986 2.060 1.00 1.00 C ATOM 162 C HIS A 13 -3.701 2.737 1.672 1.00 1.00 C ATOM 163 O HIS A 13 -3.229 1.626 1.824 1.00 1.00 O ATOM 164 CB HIS A 13 -3.389 4.440 3.449 1.00 1.00 C ATOM 165 CG HIS A 13 -2.590 5.671 3.886 1.00 1.00 C ATOM 166 ND1 HIS A 13 -1.564 5.646 4.616 1.00 1.00 N ATOM 167 CD2 HIS A 13 -2.798 7.008 3.601 1.00 1.00 C ATOM 168 CE1 HIS A 13 -1.114 6.823 4.814 1.00 1.00 C ATOM 169 NE2 HIS A 13 -1.844 7.748 4.203 1.00 1.00 N ATOM 0 HA HIS A 13 -1.852 3.744 2.052 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -4.453 4.675 3.423 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -3.258 3.634 4.171 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -3.599 7.399 2.991 1.00 1.00 H new ATOM 0 HE1 HIS A 13 -0.240 7.042 5.410 1.00 1.00 H new ATOM 0 HE2 HIS A 13 -1.716 8.760 4.192 1.00 1.00 H new ATOM 178 N SER A 14 -4.886 2.945 1.175 1.00 1.00 N ATOM 179 CA SER A 14 -5.730 1.793 0.775 1.00 1.00 C ATOM 180 C SER A 14 -5.051 0.907 -0.266 1.00 1.00 C ATOM 181 O SER A 14 -5.040 -0.299 -0.126 1.00 1.00 O ATOM 182 CB SER A 14 -7.034 2.339 0.174 1.00 1.00 C ATOM 183 OG SER A 14 -6.600 3.243 -0.831 1.00 1.00 O ATOM 0 H SER A 14 -5.305 3.864 1.029 1.00 1.00 H new ATOM 0 HA SER A 14 -5.912 1.185 1.661 1.00 1.00 H new ATOM 0 HB2 SER A 14 -7.645 1.540 -0.246 1.00 1.00 H new ATOM 0 HB3 SER A 14 -7.640 2.842 0.927 1.00 1.00 H new ATOM 0 HG SER A 14 -7.380 3.641 -1.272 1.00 1.00 H new ATOM 189 N ALA A 15 -4.506 1.508 -1.288 1.00 1.00 N ATOM 190 CA ALA A 15 -3.833 0.692 -2.338 1.00 1.00 C ATOM 191 C ALA A 15 -2.992 -0.419 -1.726 1.00 1.00 C ATOM 192 O ALA A 15 -3.164 -1.579 -2.042 1.00 1.00 O ATOM 193 CB ALA A 15 -2.890 1.590 -3.142 1.00 1.00 C ATOM 0 H ALA A 15 -4.497 2.516 -1.441 1.00 1.00 H new ATOM 0 HA ALA A 15 -4.609 0.255 -2.967 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -2.394 1.000 -3.912 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -3.462 2.391 -3.611 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -2.142 2.020 -2.476 1.00 1.00 H new ATOM 199 N CYS A 16 -2.100 -0.041 -0.864 1.00 1.00 N ATOM 200 CA CYS A 16 -1.234 -1.051 -0.224 1.00 1.00 C ATOM 201 C CYS A 16 -2.027 -2.017 0.654 1.00 1.00 C ATOM 202 O CYS A 16 -2.007 -3.206 0.432 1.00 1.00 O ATOM 203 CB CYS A 16 -0.207 -0.325 0.653 1.00 1.00 C ATOM 204 SG CYS A 16 0.545 1.182 -0.014 1.00 1.00 S ATOM 0 H CYS A 16 -1.935 0.924 -0.576 1.00 1.00 H new ATOM 0 HA CYS A 16 -0.753 -1.631 -1.012 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -0.690 -0.071 1.596 1.00 1.00 H new ATOM 0 HB3 CYS A 16 0.594 -1.027 0.884 1.00 1.00 H new ATOM 209 N ALA A 17 -2.743 -1.494 1.618 1.00 1.00 N ATOM 210 CA ALA A 17 -3.520 -2.397 2.516 1.00 1.00 C ATOM 211 C ALA A 17 -4.655 -3.113 1.799 1.00 1.00 C ATOM 212 O ALA A 17 -5.233 -4.040 2.333 1.00 1.00 O ATOM 213 CB ALA A 17 -4.102 -1.557 3.659 1.00 1.00 C ATOM 0 H ALA A 17 -2.822 -0.497 1.819 1.00 1.00 H new ATOM 0 HA ALA A 17 -2.840 -3.165 2.885 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -4.675 -2.200 4.328 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -3.291 -1.086 4.214 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -4.755 -0.787 3.249 1.00 1.00 H new ATOM 219 N ALA A 18 -4.955 -2.691 0.613 1.00 1.00 N ATOM 220 CA ALA A 18 -6.055 -3.361 -0.118 1.00 1.00 C ATOM 221 C ALA A 18 -5.521 -4.539 -0.896 1.00 1.00 C ATOM 222 O ALA A 18 -5.919 -5.667 -0.680 1.00 1.00 O ATOM 223 CB ALA A 18 -6.677 -2.361 -1.097 1.00 1.00 C ATOM 0 H ALA A 18 -4.496 -1.924 0.122 1.00 1.00 H new ATOM 0 HA ALA A 18 -6.800 -3.712 0.596 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -7.489 -2.842 -1.642 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -7.067 -1.506 -0.545 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -5.918 -2.022 -1.802 1.00 1.00 H new ATOM 229 N HIS A 19 -4.631 -4.264 -1.791 1.00 1.00 N ATOM 230 CA HIS A 19 -4.063 -5.357 -2.583 1.00 1.00 C ATOM 231 C HIS A 19 -3.336 -6.321 -1.664 1.00 1.00 C ATOM 232 O HIS A 19 -3.223 -7.492 -1.957 1.00 1.00 O ATOM 233 CB HIS A 19 -3.077 -4.770 -3.595 1.00 1.00 C ATOM 234 CG HIS A 19 -1.659 -5.199 -3.230 1.00 1.00 C ATOM 235 ND1 HIS A 19 -0.813 -4.690 -2.272 1.00 1.00 N flip ATOM 236 CD2 HIS A 19 -1.017 -6.136 -3.774 1.00 1.00 C flip ATOM 237 CE1 HIS A 19 0.353 -5.375 -2.288 1.00 1.00 C flip ATOM 238 NE2 HIS A 19 0.140 -6.260 -3.255 1.00 1.00 N flip ATOM 0 H HIS A 19 -4.276 -3.332 -2.004 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.857 -5.891 -3.106 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -3.324 -5.111 -4.600 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -3.149 -3.682 -3.601 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -1.397 -6.753 -4.575 1.00 1.00 H new ATOM 0 HE1 HIS A 19 1.230 -5.238 -1.673 1.00 1.00 H new ATOM 0 HE2 HIS A 19 0.823 -6.958 -3.548 1.00 1.00 H new ATOM 247 N CYS A 20 -2.867 -5.807 -0.548 1.00 1.00 N ATOM 248 CA CYS A 20 -2.142 -6.680 0.412 1.00 1.00 C ATOM 249 C CYS A 20 -3.108 -7.608 1.133 1.00 1.00 C ATOM 250 O CYS A 20 -3.007 -8.815 1.028 1.00 1.00 O ATOM 251 CB CYS A 20 -1.456 -5.788 1.455 1.00 1.00 C ATOM 252 SG CYS A 20 0.008 -4.862 0.925 1.00 1.00 S ATOM 0 H CYS A 20 -2.957 -4.830 -0.269 1.00 1.00 H new ATOM 0 HA CYS A 20 -1.415 -7.281 -0.134 1.00 1.00 H new ATOM 0 HB2 CYS A 20 -2.192 -5.073 1.823 1.00 1.00 H new ATOM 0 HB3 CYS A 20 -1.171 -6.415 2.299 1.00 1.00 H new ATOM 257 N LEU A 21 -4.072 -7.036 1.803 1.00 1.00 N ATOM 258 CA LEU A 21 -5.032 -7.892 2.537 1.00 1.00 C ATOM 259 C LEU A 21 -5.527 -9.010 1.637 1.00 1.00 C ATOM 260 O LEU A 21 -5.471 -10.172 1.997 1.00 1.00 O ATOM 261 CB LEU A 21 -6.221 -7.026 2.972 1.00 1.00 C ATOM 262 CG LEU A 21 -6.008 -6.567 4.423 1.00 1.00 C ATOM 263 CD1 LEU A 21 -6.785 -5.269 4.667 1.00 1.00 C ATOM 264 CD2 LEU A 21 -6.529 -7.646 5.374 1.00 1.00 C ATOM 0 H LEU A 21 -4.231 -6.031 1.871 1.00 1.00 H new ATOM 0 HA LEU A 21 -4.543 -8.331 3.407 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -6.316 -6.162 2.315 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -7.148 -7.593 2.890 1.00 1.00 H new ATOM 0 HG LEU A 21 -4.946 -6.398 4.599 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -6.634 -4.943 5.696 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -6.427 -4.497 3.986 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -7.847 -5.442 4.493 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -6.380 -7.325 6.405 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -7.592 -7.807 5.194 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -5.987 -8.576 5.202 1.00 1.00 H new ATOM 276 N LEU A 22 -5.964 -8.634 0.470 1.00 1.00 N ATOM 277 CA LEU A 22 -6.475 -9.651 -0.488 1.00 1.00 C ATOM 278 C LEU A 22 -5.388 -10.662 -0.847 1.00 1.00 C ATOM 279 O LEU A 22 -5.675 -11.812 -1.114 1.00 1.00 O ATOM 280 CB LEU A 22 -6.924 -8.928 -1.767 1.00 1.00 C ATOM 281 CG LEU A 22 -8.433 -8.671 -1.704 1.00 1.00 C ATOM 282 CD1 LEU A 22 -8.770 -7.470 -2.589 1.00 1.00 C ATOM 283 CD2 LEU A 22 -9.180 -9.903 -2.222 1.00 1.00 C ATOM 0 H LEU A 22 -5.990 -7.670 0.138 1.00 1.00 H new ATOM 0 HA LEU A 22 -7.305 -10.187 -0.027 1.00 1.00 H new ATOM 0 HB2 LEU A 22 -6.388 -7.985 -1.872 1.00 1.00 H new ATOM 0 HB3 LEU A 22 -6.683 -9.531 -2.642 1.00 1.00 H new ATOM 0 HG LEU A 22 -8.730 -8.470 -0.675 1.00 1.00 H new ATOM 0 HD11 LEU A 22 -9.842 -7.279 -2.551 1.00 1.00 H new ATOM 0 HD12 LEU A 22 -8.232 -6.592 -2.231 1.00 1.00 H new ATOM 0 HD13 LEU A 22 -8.476 -7.682 -3.617 1.00 1.00 H new ATOM 0 HD21 LEU A 22 -10.254 -9.722 -2.178 1.00 1.00 H new ATOM 0 HD22 LEU A 22 -8.887 -10.099 -3.253 1.00 1.00 H new ATOM 0 HD23 LEU A 22 -8.932 -10.766 -1.604 1.00 1.00 H new ATOM 295 N ARG A 23 -4.160 -10.219 -0.856 1.00 1.00 N ATOM 296 CA ARG A 23 -3.065 -11.128 -1.187 1.00 1.00 C ATOM 297 C ARG A 23 -2.914 -12.174 -0.084 1.00 1.00 C ATOM 298 O ARG A 23 -2.358 -13.233 -0.290 1.00 1.00 O ATOM 299 CB ARG A 23 -1.803 -10.268 -1.224 1.00 1.00 C ATOM 300 CG ARG A 23 -1.098 -10.376 -2.580 1.00 1.00 C ATOM 301 CD ARG A 23 -0.629 -11.820 -2.823 1.00 1.00 C ATOM 302 NE ARG A 23 0.848 -11.887 -2.657 1.00 1.00 N ATOM 303 CZ ARG A 23 1.440 -13.050 -2.668 1.00 1.00 C ATOM 304 NH1 ARG A 23 1.175 -13.902 -1.715 1.00 1.00 N ATOM 305 NH2 ARG A 23 2.274 -13.328 -3.634 1.00 1.00 N ATOM 0 H ARG A 23 -3.883 -9.260 -0.645 1.00 1.00 H new ATOM 0 HA ARG A 23 -3.245 -11.640 -2.132 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -2.063 -9.228 -1.028 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.123 -10.581 -0.432 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -1.776 -10.068 -3.376 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -0.244 -9.699 -2.609 1.00 1.00 H new ATOM 0 HD2 ARG A 23 -1.117 -12.497 -2.122 1.00 1.00 H new ATOM 0 HD3 ARG A 23 -0.910 -12.143 -3.826 1.00 1.00 H new ATOM 0 HE ARG A 23 1.392 -11.033 -2.536 1.00 1.00 H new ATOM 0 HH11 ARG A 23 0.515 -13.654 -0.978 1.00 1.00 H new ATOM 0 HH12 ARG A 23 1.628 -14.816 -1.707 1.00 1.00 H new ATOM 0 HH21 ARG A 23 2.455 -12.640 -4.366 1.00 1.00 H new ATOM 0 HH22 ARG A 23 2.745 -14.233 -3.657 1.00 1.00 H new ATOM 319 N GLY A 24 -3.433 -11.838 1.072 1.00 1.00 N ATOM 320 CA GLY A 24 -3.352 -12.767 2.234 1.00 1.00 C ATOM 321 C GLY A 24 -2.514 -12.108 3.327 1.00 1.00 C ATOM 322 O GLY A 24 -1.834 -12.770 4.087 1.00 1.00 O ATOM 0 H GLY A 24 -3.910 -10.956 1.258 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -4.351 -12.993 2.608 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -2.903 -13.713 1.931 1.00 1.00 H new ATOM 326 N ASN A 25 -2.590 -10.805 3.377 1.00 1.00 N ATOM 327 CA ASN A 25 -1.827 -10.053 4.379 1.00 1.00 C ATOM 328 C ASN A 25 -2.736 -9.515 5.465 1.00 1.00 C ATOM 329 O ASN A 25 -3.928 -9.752 5.455 1.00 1.00 O ATOM 330 CB ASN A 25 -1.254 -8.861 3.659 1.00 1.00 C ATOM 331 CG ASN A 25 0.236 -8.829 3.826 1.00 1.00 C ATOM 332 OD1 ASN A 25 0.782 -8.080 4.606 1.00 1.00 O ATOM 333 ND2 ASN A 25 0.929 -9.627 3.092 1.00 1.00 N ATOM 0 H ASN A 25 -3.160 -10.234 2.752 1.00 1.00 H new ATOM 0 HA ASN A 25 -1.074 -10.698 4.831 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -1.509 -8.908 2.600 1.00 1.00 H new ATOM 0 HB3 ASN A 25 -1.692 -7.943 4.052 1.00 1.00 H new ATOM 0 HD21 ASN A 25 1.946 -9.632 3.164 1.00 1.00 H new ATOM 0 HD22 ASN A 25 0.461 -10.254 2.438 1.00 1.00 H new ATOM 340 N ARG A 26 -2.152 -8.798 6.383 1.00 1.00 N ATOM 341 CA ARG A 26 -2.960 -8.209 7.467 1.00 1.00 C ATOM 342 C ARG A 26 -3.190 -6.755 7.117 1.00 1.00 C ATOM 343 O ARG A 26 -4.008 -6.079 7.707 1.00 1.00 O ATOM 344 CB ARG A 26 -2.191 -8.297 8.800 1.00 1.00 C ATOM 345 CG ARG A 26 -3.062 -7.711 9.921 1.00 1.00 C ATOM 346 CD ARG A 26 -2.561 -6.303 10.269 1.00 1.00 C ATOM 347 NE ARG A 26 -3.623 -5.584 11.029 1.00 1.00 N ATOM 348 CZ ARG A 26 -4.016 -4.404 10.624 1.00 1.00 C ATOM 349 NH1 ARG A 26 -4.698 -4.311 9.514 1.00 1.00 N ATOM 350 NH2 ARG A 26 -3.718 -3.358 11.344 1.00 1.00 N ATOM 0 H ARG A 26 -1.152 -8.599 6.424 1.00 1.00 H new ATOM 0 HA ARG A 26 -3.905 -8.742 7.574 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -1.940 -9.334 9.022 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -1.251 -7.750 8.729 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -4.104 -7.671 9.604 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -3.021 -8.352 10.802 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -1.649 -6.364 10.863 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -2.313 -5.756 9.359 1.00 1.00 H new ATOM 0 HE ARG A 26 -4.040 -6.009 11.858 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -4.916 -5.151 8.978 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -5.012 -3.399 9.184 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -3.187 -3.468 12.208 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -4.016 -2.430 11.043 1.00 1.00 H new ATOM 364 N GLY A 27 -2.439 -6.299 6.137 1.00 1.00 N ATOM 365 CA GLY A 27 -2.582 -4.878 5.696 1.00 1.00 C ATOM 366 C GLY A 27 -1.479 -4.009 6.297 1.00 1.00 C ATOM 367 O GLY A 27 -0.610 -4.501 6.978 1.00 1.00 O ATOM 0 H GLY A 27 -1.742 -6.846 5.631 1.00 1.00 H new ATOM 0 HA2 GLY A 27 -2.541 -4.824 4.608 1.00 1.00 H new ATOM 0 HA3 GLY A 27 -3.557 -4.496 5.997 1.00 1.00 H new ATOM 371 N GLY A 28 -1.534 -2.733 6.029 1.00 1.00 N ATOM 372 CA GLY A 28 -0.486 -1.833 6.591 1.00 1.00 C ATOM 373 C GLY A 28 -0.658 -0.399 6.081 1.00 1.00 C ATOM 374 O GLY A 28 -1.742 0.149 6.114 1.00 1.00 O ATOM 0 H GLY A 28 -2.246 -2.280 5.456 1.00 1.00 H new ATOM 0 HA2 GLY A 28 -0.539 -1.844 7.680 1.00 1.00 H new ATOM 0 HA3 GLY A 28 0.501 -2.204 6.316 1.00 1.00 H new ATOM 378 N TYR A 29 0.423 0.172 5.619 1.00 1.00 N ATOM 379 CA TYR A 29 0.352 1.564 5.106 1.00 1.00 C ATOM 380 C TYR A 29 1.460 1.832 4.096 1.00 1.00 C ATOM 381 O TYR A 29 2.231 0.954 3.769 1.00 1.00 O ATOM 382 CB TYR A 29 0.547 2.519 6.296 1.00 1.00 C ATOM 383 CG TYR A 29 2.033 2.546 6.685 1.00 1.00 C ATOM 384 CD1 TYR A 29 2.647 1.415 7.190 1.00 1.00 C ATOM 385 CD2 TYR A 29 2.779 3.700 6.542 1.00 1.00 C ATOM 386 CE1 TYR A 29 3.980 1.437 7.544 1.00 1.00 C ATOM 387 CE2 TYR A 29 4.114 3.722 6.900 1.00 1.00 C ATOM 388 CZ TYR A 29 4.724 2.590 7.402 1.00 1.00 C ATOM 389 OH TYR A 29 6.054 2.615 7.767 1.00 1.00 O ATOM 0 H TYR A 29 1.344 -0.264 5.576 1.00 1.00 H new ATOM 0 HA TYR A 29 -0.612 1.714 4.619 1.00 1.00 H new ATOM 0 HB2 TYR A 29 0.210 3.521 6.032 1.00 1.00 H new ATOM 0 HB3 TYR A 29 -0.057 2.192 7.143 1.00 1.00 H new ATOM 0 HD1 TYR A 29 2.077 0.505 7.309 1.00 1.00 H new ATOM 0 HD2 TYR A 29 2.315 4.592 6.147 1.00 1.00 H new ATOM 0 HE1 TYR A 29 4.445 0.544 7.936 1.00 1.00 H new ATOM 0 HE2 TYR A 29 4.684 4.632 6.786 1.00 1.00 H new ATOM 0 HH TYR A 29 6.423 3.507 7.598 1.00 1.00 H new ATOM 399 N CYS A 30 1.510 3.053 3.625 1.00 1.00 N ATOM 400 CA CYS A 30 2.554 3.433 2.636 1.00 1.00 C ATOM 401 C CYS A 30 3.416 4.549 3.208 1.00 1.00 C ATOM 402 O CYS A 30 2.914 5.588 3.580 1.00 1.00 O ATOM 403 CB CYS A 30 1.869 3.957 1.365 1.00 1.00 C ATOM 404 SG CYS A 30 2.677 3.598 -0.219 1.00 1.00 S ATOM 0 H CYS A 30 0.869 3.802 3.886 1.00 1.00 H new ATOM 0 HA CYS A 30 3.171 2.564 2.410 1.00 1.00 H new ATOM 0 HB2 CYS A 30 0.860 3.546 1.331 1.00 1.00 H new ATOM 0 HB3 CYS A 30 1.769 5.039 1.456 1.00 1.00 H new ATOM 409 N ASN A 31 4.694 4.312 3.280 1.00 1.00 N ATOM 410 CA ASN A 31 5.579 5.366 3.828 1.00 1.00 C ATOM 411 C ASN A 31 5.740 6.505 2.823 1.00 1.00 C ATOM 412 O ASN A 31 5.910 6.274 1.635 1.00 1.00 O ATOM 413 CB ASN A 31 6.948 4.760 4.133 1.00 1.00 C ATOM 414 CG ASN A 31 6.933 3.266 3.807 1.00 1.00 C ATOM 415 OD1 ASN A 31 7.510 2.823 2.836 1.00 1.00 O ATOM 416 ND2 ASN A 31 6.281 2.455 4.597 1.00 1.00 N ATOM 0 H ASN A 31 5.155 3.450 2.988 1.00 1.00 H new ATOM 0 HA ASN A 31 5.134 5.765 4.740 1.00 1.00 H new ATOM 0 HB2 ASN A 31 7.718 5.262 3.547 1.00 1.00 H new ATOM 0 HB3 ASN A 31 7.198 4.911 5.183 1.00 1.00 H new ATOM 0 HD21 ASN A 31 6.259 1.455 4.396 1.00 1.00 H new ATOM 0 HD22 ASN A 31 5.794 2.822 5.415 1.00 1.00 H new ATOM 423 N GLY A 32 5.677 7.716 3.327 1.00 1.00 N ATOM 424 CA GLY A 32 5.816 8.915 2.442 1.00 1.00 C ATOM 425 C GLY A 32 6.880 8.688 1.368 1.00 1.00 C ATOM 426 O GLY A 32 6.856 9.320 0.330 1.00 1.00 O ATOM 0 H GLY A 32 5.535 7.925 4.315 1.00 1.00 H new ATOM 0 HA2 GLY A 32 4.859 9.134 1.969 1.00 1.00 H new ATOM 0 HA3 GLY A 32 6.081 9.785 3.043 1.00 1.00 H new ATOM 430 N LYS A 33 7.788 7.794 1.632 1.00 1.00 N ATOM 431 CA LYS A 33 8.848 7.525 0.629 1.00 1.00 C ATOM 432 C LYS A 33 8.227 7.058 -0.681 1.00 1.00 C ATOM 433 O LYS A 33 8.923 6.791 -1.638 1.00 1.00 O ATOM 434 CB LYS A 33 9.759 6.415 1.167 1.00 1.00 C ATOM 435 CG LYS A 33 10.914 6.192 0.189 1.00 1.00 C ATOM 436 CD LYS A 33 12.102 5.601 0.946 1.00 1.00 C ATOM 437 CE LYS A 33 13.127 5.072 -0.059 1.00 1.00 C ATOM 438 NZ LYS A 33 12.863 3.640 -0.366 1.00 1.00 N ATOM 0 H LYS A 33 7.842 7.244 2.489 1.00 1.00 H new ATOM 0 HA LYS A 33 9.416 8.438 0.450 1.00 1.00 H new ATOM 0 HB2 LYS A 33 10.146 6.690 2.148 1.00 1.00 H new ATOM 0 HB3 LYS A 33 9.192 5.493 1.295 1.00 1.00 H new ATOM 0 HG2 LYS A 33 10.605 5.519 -0.611 1.00 1.00 H new ATOM 0 HG3 LYS A 33 11.198 7.134 -0.279 1.00 1.00 H new ATOM 0 HD2 LYS A 33 12.557 6.360 1.582 1.00 1.00 H new ATOM 0 HD3 LYS A 33 11.767 4.796 1.600 1.00 1.00 H new ATOM 0 HE2 LYS A 33 13.084 5.661 -0.975 1.00 1.00 H new ATOM 0 HE3 LYS A 33 14.133 5.184 0.345 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 13.711 3.077 -0.151 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 12.067 3.302 0.212 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 12.626 3.539 -1.374 1.00 1.00 H new ATOM 452 N ALA A 34 6.921 6.959 -0.685 1.00 1.00 N ATOM 453 CA ALA A 34 6.210 6.516 -1.913 1.00 1.00 C ATOM 454 C ALA A 34 6.356 5.015 -2.108 1.00 1.00 C ATOM 455 O ALA A 34 6.477 4.543 -3.223 1.00 1.00 O ATOM 456 CB ALA A 34 6.818 7.234 -3.124 1.00 1.00 C ATOM 0 H ALA A 34 6.320 7.167 0.112 1.00 1.00 H new ATOM 0 HA ALA A 34 5.152 6.757 -1.813 1.00 1.00 H new ATOM 0 HB1 ALA A 34 6.304 6.916 -4.031 1.00 1.00 H new ATOM 0 HB2 ALA A 34 6.707 8.311 -3.002 1.00 1.00 H new ATOM 0 HB3 ALA A 34 7.876 6.985 -3.201 1.00 1.00 H new ATOM 462 N VAL A 35 6.339 4.296 -1.015 1.00 1.00 N ATOM 463 CA VAL A 35 6.474 2.816 -1.103 1.00 1.00 C ATOM 464 C VAL A 35 5.378 2.128 -0.291 1.00 1.00 C ATOM 465 O VAL A 35 4.992 2.600 0.759 1.00 1.00 O ATOM 466 CB VAL A 35 7.839 2.418 -0.531 1.00 1.00 C ATOM 467 CG1 VAL A 35 8.016 0.908 -0.684 1.00 1.00 C ATOM 468 CG2 VAL A 35 8.943 3.138 -1.313 1.00 1.00 C ATOM 0 H VAL A 35 6.238 4.670 -0.071 1.00 1.00 H new ATOM 0 HA VAL A 35 6.385 2.509 -2.145 1.00 1.00 H new ATOM 0 HB VAL A 35 7.897 2.695 0.522 1.00 1.00 H new ATOM 0 HG11 VAL A 35 8.984 0.612 -0.280 1.00 1.00 H new ATOM 0 HG12 VAL A 35 7.224 0.392 -0.141 1.00 1.00 H new ATOM 0 HG13 VAL A 35 7.966 0.641 -1.740 1.00 1.00 H new ATOM 0 HG21 VAL A 35 9.916 2.858 -0.910 1.00 1.00 H new ATOM 0 HG22 VAL A 35 8.890 2.853 -2.364 1.00 1.00 H new ATOM 0 HG23 VAL A 35 8.809 4.216 -1.222 1.00 1.00 H new ATOM 478 N CYS A 36 4.899 1.021 -0.794 1.00 1.00 N ATOM 479 CA CYS A 36 3.827 0.293 -0.067 1.00 1.00 C ATOM 480 C CYS A 36 4.399 -0.793 0.841 1.00 1.00 C ATOM 481 O CYS A 36 4.865 -1.812 0.371 1.00 1.00 O ATOM 482 CB CYS A 36 2.916 -0.369 -1.099 1.00 1.00 C ATOM 483 SG CYS A 36 1.487 0.572 -1.692 1.00 1.00 S ATOM 0 H CYS A 36 5.203 0.595 -1.670 1.00 1.00 H new ATOM 0 HA CYS A 36 3.283 1.005 0.553 1.00 1.00 H new ATOM 0 HB2 CYS A 36 3.525 -0.633 -1.963 1.00 1.00 H new ATOM 0 HB3 CYS A 36 2.549 -1.302 -0.672 1.00 1.00 H new ATOM 488 N VAL A 37 4.346 -0.552 2.131 1.00 1.00 N ATOM 489 CA VAL A 37 4.875 -1.556 3.101 1.00 1.00 C ATOM 490 C VAL A 37 3.724 -2.184 3.885 1.00 1.00 C ATOM 491 O VAL A 37 2.982 -1.489 4.551 1.00 1.00 O ATOM 492 CB VAL A 37 5.811 -0.838 4.082 1.00 1.00 C ATOM 493 CG1 VAL A 37 6.262 -1.826 5.161 1.00 1.00 C ATOM 494 CG2 VAL A 37 7.035 -0.329 3.323 1.00 1.00 C ATOM 0 H VAL A 37 3.960 0.294 2.549 1.00 1.00 H new ATOM 0 HA VAL A 37 5.409 -2.338 2.562 1.00 1.00 H new ATOM 0 HB VAL A 37 5.289 -0.000 4.545 1.00 1.00 H new ATOM 0 HG11 VAL A 37 6.928 -1.321 5.861 1.00 1.00 H new ATOM 0 HG12 VAL A 37 5.391 -2.203 5.696 1.00 1.00 H new ATOM 0 HG13 VAL A 37 6.789 -2.658 4.695 1.00 1.00 H new ATOM 0 HG21 VAL A 37 7.705 0.183 4.014 1.00 1.00 H new ATOM 0 HG22 VAL A 37 7.557 -1.171 2.868 1.00 1.00 H new ATOM 0 HG23 VAL A 37 6.718 0.365 2.545 1.00 1.00 H new ATOM 504 N CYS A 38 3.602 -3.487 3.786 1.00 1.00 N ATOM 505 CA CYS A 38 2.520 -4.182 4.498 1.00 1.00 C ATOM 506 C CYS A 38 3.046 -5.299 5.388 1.00 1.00 C ATOM 507 O CYS A 38 4.221 -5.606 5.389 1.00 1.00 O ATOM 508 CB CYS A 38 1.619 -4.814 3.459 1.00 1.00 C ATOM 509 SG CYS A 38 0.499 -3.743 2.533 1.00 1.00 S ATOM 0 H CYS A 38 4.216 -4.088 3.236 1.00 1.00 H new ATOM 0 HA CYS A 38 2.000 -3.457 5.124 1.00 1.00 H new ATOM 0 HB2 CYS A 38 2.253 -5.333 2.740 1.00 1.00 H new ATOM 0 HB3 CYS A 38 1.017 -5.573 3.958 1.00 1.00 H new ATOM 514 N ARG A 39 2.147 -5.892 6.128 1.00 1.00 N ATOM 515 CA ARG A 39 2.533 -6.990 7.018 1.00 1.00 C ATOM 516 C ARG A 39 1.398 -8.008 7.122 1.00 1.00 C ATOM 517 O ARG A 39 0.235 -7.664 6.951 1.00 1.00 O ATOM 518 CB ARG A 39 2.843 -6.423 8.410 1.00 1.00 C ATOM 519 CG ARG A 39 1.962 -5.205 8.674 1.00 1.00 C ATOM 520 CD ARG A 39 1.988 -4.876 10.165 1.00 1.00 C ATOM 521 NE ARG A 39 3.403 -4.841 10.630 1.00 1.00 N ATOM 522 CZ ARG A 39 3.765 -3.951 11.510 1.00 1.00 C ATOM 523 NH1 ARG A 39 2.854 -3.409 12.272 1.00 1.00 N ATOM 524 NH2 ARG A 39 5.028 -3.631 11.599 1.00 1.00 N ATOM 0 H ARG A 39 1.156 -5.650 6.144 1.00 1.00 H new ATOM 0 HA ARG A 39 3.415 -7.487 6.615 1.00 1.00 H new ATOM 0 HB2 ARG A 39 2.667 -7.183 9.171 1.00 1.00 H new ATOM 0 HB3 ARG A 39 3.895 -6.145 8.474 1.00 1.00 H new ATOM 0 HG2 ARG A 39 2.318 -4.352 8.096 1.00 1.00 H new ATOM 0 HG3 ARG A 39 0.940 -5.405 8.352 1.00 1.00 H new ATOM 0 HD2 ARG A 39 1.508 -3.914 10.347 1.00 1.00 H new ATOM 0 HD3 ARG A 39 1.426 -5.623 10.725 1.00 1.00 H new ATOM 0 HE ARG A 39 4.082 -5.508 10.263 1.00 1.00 H new ATOM 0 HH11 ARG A 39 1.877 -3.684 12.173 1.00 1.00 H new ATOM 0 HH12 ARG A 39 3.119 -2.711 12.966 1.00 1.00 H new ATOM 0 HH21 ARG A 39 5.711 -4.076 10.986 1.00 1.00 H new ATOM 0 HH22 ARG A 39 5.331 -2.936 12.282 1.00 1.00 H new ATOM 538 N ASN A 40 1.763 -9.243 7.357 1.00 1.00 N ATOM 539 CA ASN A 40 0.757 -10.310 7.476 1.00 1.00 C ATOM 540 C ASN A 40 0.596 -10.757 8.927 1.00 1.00 C ATOM 541 O ASN A 40 1.567 -10.615 9.647 1.00 1.00 O ATOM 542 CB ASN A 40 1.236 -11.496 6.635 1.00 1.00 C ATOM 543 CG ASN A 40 2.532 -12.041 7.210 1.00 1.00 C ATOM 544 OD1 ASN A 40 2.628 -12.355 8.379 1.00 1.00 O ATOM 545 ND2 ASN A 40 3.556 -12.164 6.417 1.00 1.00 N ATOM 546 OXT ASN A 40 -0.494 -11.214 9.234 1.00 1.00 O ATOM 0 H ASN A 40 2.730 -9.548 7.471 1.00 1.00 H new ATOM 0 HA ASN A 40 -0.208 -9.939 7.130 1.00 1.00 H new ATOM 0 HB2 ASN A 40 0.475 -12.277 6.623 1.00 1.00 H new ATOM 0 HB3 ASN A 40 1.388 -11.184 5.602 1.00 1.00 H new ATOM 0 HD21 ASN A 40 4.440 -12.524 6.777 1.00 1.00 H new ATOM 0 HD22 ASN A 40 3.475 -11.900 5.435 1.00 1.00 H new