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 Single : A 2 THR OG1 : rot -2:sc= 0.788 USER MOD Single : A 13 HIS : no HD1:sc= -0.217 X(o=-0.22,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS :FLIP no HE2:sc= -0.925 F(o=-1.9!,f=-0.92) USER MOD Single : A 25 ASN : amide:sc= -8.21! C(o=-8.2!,f=-12!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -4.1! C(o=-4.1!,f=-4.3!) USER MOD Single : A 33 LYS NZ :NH3+ -128:sc= -0.204 (180deg=-1.12) USER MOD Single : A 40 ASN : amide:sc= -0.672 X(o=-0.67,f=-1) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 2.003 2.106 -4.950 1.00 1.00 N ATOM 14 CA THR A 2 2.812 3.270 -4.507 1.00 1.00 C ATOM 15 C THR A 2 1.972 4.545 -4.543 1.00 1.00 C ATOM 16 O THR A 2 0.782 4.497 -4.793 1.00 1.00 O ATOM 17 CB THR A 2 3.997 3.416 -5.466 1.00 1.00 C ATOM 18 OG1 THR A 2 3.551 2.873 -6.696 1.00 1.00 O ATOM 19 CG2 THR A 2 5.158 2.504 -5.040 1.00 1.00 C ATOM 0 HA THR A 2 3.158 3.112 -3.485 1.00 1.00 H new ATOM 0 HB THR A 2 4.320 4.456 -5.500 1.00 1.00 H new ATOM 0 HG1 THR A 2 2.641 2.526 -6.590 1.00 1.00 H new ATOM 0 HG21 THR A 2 5.989 2.624 -5.735 1.00 1.00 H new ATOM 0 HG22 THR A 2 5.483 2.774 -4.035 1.00 1.00 H new ATOM 0 HG23 THR A 2 4.826 1.466 -5.047 1.00 1.00 H new ATOM 27 N CYS A 3 2.598 5.664 -4.294 1.00 1.00 N ATOM 28 CA CYS A 3 1.832 6.940 -4.310 1.00 1.00 C ATOM 29 C CYS A 3 2.712 8.111 -4.744 1.00 1.00 C ATOM 30 O CYS A 3 3.042 8.973 -3.955 1.00 1.00 O ATOM 31 CB CYS A 3 1.323 7.201 -2.885 1.00 1.00 C ATOM 32 SG CYS A 3 0.605 5.795 -1.995 1.00 1.00 S ATOM 0 H CYS A 3 3.592 5.749 -4.083 1.00 1.00 H new ATOM 0 HA CYS A 3 1.009 6.854 -5.020 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.154 7.587 -2.294 1.00 1.00 H new ATOM 0 HB3 CYS A 3 0.573 7.990 -2.933 1.00 1.00 H new ATOM 160 N HIS A 13 -3.697 5.541 0.711 1.00 1.00 N ATOM 161 CA HIS A 13 -2.961 4.553 1.539 1.00 1.00 C ATOM 162 C HIS A 13 -3.749 3.249 1.631 1.00 1.00 C ATOM 163 O HIS A 13 -3.182 2.187 1.788 1.00 1.00 O ATOM 164 CB HIS A 13 -2.800 5.133 2.952 1.00 1.00 C ATOM 165 CG HIS A 13 -2.180 6.527 2.859 1.00 1.00 C ATOM 166 ND1 HIS A 13 -0.950 6.781 2.975 1.00 1.00 N ATOM 167 CD2 HIS A 13 -2.785 7.751 2.640 1.00 1.00 C ATOM 168 CE1 HIS A 13 -0.730 8.031 2.855 1.00 1.00 C ATOM 169 NE2 HIS A 13 -1.844 8.720 2.640 1.00 1.00 N ATOM 0 HA HIS A 13 -1.990 4.351 1.087 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -3.769 5.186 3.448 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -2.168 4.481 3.555 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -3.843 7.908 2.492 1.00 1.00 H new ATOM 0 HE1 HIS A 13 0.251 8.478 2.921 1.00 1.00 H new ATOM 0 HE2 HIS A 13 -1.960 9.725 2.508 1.00 1.00 H new ATOM 178 N SER A 14 -5.046 3.362 1.531 1.00 1.00 N ATOM 179 CA SER A 14 -5.898 2.152 1.606 1.00 1.00 C ATOM 180 C SER A 14 -5.459 1.110 0.584 1.00 1.00 C ATOM 181 O SER A 14 -5.405 -0.065 0.880 1.00 1.00 O ATOM 182 CB SER A 14 -7.348 2.561 1.300 1.00 1.00 C ATOM 183 OG SER A 14 -8.026 1.325 1.128 1.00 1.00 O ATOM 0 H SER A 14 -5.547 4.241 1.401 1.00 1.00 H new ATOM 0 HA SER A 14 -5.811 1.720 2.603 1.00 1.00 H new ATOM 0 HB2 SER A 14 -7.779 3.142 2.115 1.00 1.00 H new ATOM 0 HB3 SER A 14 -7.408 3.177 0.403 1.00 1.00 H new ATOM 0 HG SER A 14 -8.970 1.495 0.928 1.00 1.00 H new ATOM 189 N ALA A 15 -5.158 1.562 -0.605 1.00 1.00 N ATOM 190 CA ALA A 15 -4.718 0.609 -1.661 1.00 1.00 C ATOM 191 C ALA A 15 -3.696 -0.373 -1.115 1.00 1.00 C ATOM 192 O ALA A 15 -3.945 -1.561 -1.048 1.00 1.00 O ATOM 193 CB ALA A 15 -4.054 1.404 -2.787 1.00 1.00 C ATOM 0 H ALA A 15 -5.198 2.541 -0.887 1.00 1.00 H new ATOM 0 HA ALA A 15 -5.588 0.059 -2.018 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -3.725 0.721 -3.570 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -4.769 2.114 -3.202 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -3.194 1.945 -2.392 1.00 1.00 H new ATOM 199 N CYS A 16 -2.555 0.145 -0.743 1.00 1.00 N ATOM 200 CA CYS A 16 -1.495 -0.736 -0.198 1.00 1.00 C ATOM 201 C CYS A 16 -2.086 -1.765 0.757 1.00 1.00 C ATOM 202 O CYS A 16 -1.763 -2.932 0.693 1.00 1.00 O ATOM 203 CB CYS A 16 -0.489 0.135 0.569 1.00 1.00 C ATOM 204 SG CYS A 16 1.015 0.643 -0.306 1.00 1.00 S ATOM 0 H CYS A 16 -2.317 1.136 -0.795 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.010 -1.262 -1.020 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -1.007 1.036 0.899 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -0.190 -0.407 1.466 1.00 1.00 H new ATOM 209 N ALA A 17 -2.955 -1.313 1.623 1.00 1.00 N ATOM 210 CA ALA A 17 -3.574 -2.253 2.590 1.00 1.00 C ATOM 211 C ALA A 17 -4.684 -3.072 1.943 1.00 1.00 C ATOM 212 O ALA A 17 -5.038 -4.131 2.429 1.00 1.00 O ATOM 213 CB ALA A 17 -4.175 -1.438 3.745 1.00 1.00 C ATOM 0 H ALA A 17 -3.258 -0.342 1.699 1.00 1.00 H new ATOM 0 HA ALA A 17 -2.805 -2.939 2.945 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -4.635 -2.114 4.466 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -3.387 -0.866 4.235 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -4.930 -0.756 3.355 1.00 1.00 H new ATOM 219 N ALA A 18 -5.217 -2.581 0.864 1.00 1.00 N ATOM 220 CA ALA A 18 -6.299 -3.331 0.193 1.00 1.00 C ATOM 221 C ALA A 18 -5.732 -4.498 -0.580 1.00 1.00 C ATOM 222 O ALA A 18 -6.033 -5.642 -0.298 1.00 1.00 O ATOM 223 CB ALA A 18 -7.015 -2.396 -0.788 1.00 1.00 C ATOM 0 H ALA A 18 -4.951 -1.700 0.423 1.00 1.00 H new ATOM 0 HA ALA A 18 -6.992 -3.704 0.948 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -7.816 -2.939 -1.289 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -7.435 -1.550 -0.244 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -6.303 -2.033 -1.530 1.00 1.00 H new ATOM 229 N HIS A 19 -4.917 -4.198 -1.542 1.00 1.00 N ATOM 230 CA HIS A 19 -4.334 -5.287 -2.326 1.00 1.00 C ATOM 231 C HIS A 19 -3.603 -6.244 -1.400 1.00 1.00 C ATOM 232 O HIS A 19 -3.621 -7.433 -1.612 1.00 1.00 O ATOM 233 CB HIS A 19 -3.347 -4.703 -3.347 1.00 1.00 C ATOM 234 CG HIS A 19 -1.930 -5.122 -2.970 1.00 1.00 C ATOM 235 ND1 HIS A 19 -1.071 -4.558 -2.059 1.00 1.00 N flip ATOM 236 CD2 HIS A 19 -1.305 -6.103 -3.455 1.00 1.00 C flip ATOM 237 CE1 HIS A 19 0.087 -5.254 -2.036 1.00 1.00 C flip ATOM 238 NE2 HIS A 19 -0.142 -6.204 -2.936 1.00 1.00 N flip ATOM 0 H HIS A 19 -4.637 -3.255 -1.811 1.00 1.00 H new ATOM 0 HA HIS A 19 -5.124 -5.826 -2.849 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -3.589 -5.057 -4.349 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -3.425 -3.616 -3.366 1.00 1.00 H new ATOM 0 HD1 HIS A 19 -1.276 -3.739 -1.487 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -1.700 -6.769 -4.208 1.00 1.00 H new ATOM 0 HE1 HIS A 19 0.971 -5.082 -1.440 1.00 1.00 H new ATOM 247 N CYS A 20 -2.995 -5.706 -0.361 1.00 1.00 N ATOM 248 CA CYS A 20 -2.262 -6.583 0.584 1.00 1.00 C ATOM 249 C CYS A 20 -3.180 -7.646 1.137 1.00 1.00 C ATOM 250 O CYS A 20 -2.905 -8.824 1.038 1.00 1.00 O ATOM 251 CB CYS A 20 -1.780 -5.730 1.752 1.00 1.00 C ATOM 252 SG CYS A 20 -0.054 -5.196 1.741 1.00 1.00 S ATOM 0 H CYS A 20 -2.981 -4.711 -0.139 1.00 1.00 H new ATOM 0 HA CYS A 20 -1.431 -7.055 0.060 1.00 1.00 H new ATOM 0 HB2 CYS A 20 -2.407 -4.840 1.799 1.00 1.00 H new ATOM 0 HB3 CYS A 20 -1.953 -6.290 2.671 1.00 1.00 H new ATOM 257 N LEU A 21 -4.285 -7.211 1.678 1.00 1.00 N ATOM 258 CA LEU A 21 -5.226 -8.198 2.250 1.00 1.00 C ATOM 259 C LEU A 21 -5.458 -9.300 1.246 1.00 1.00 C ATOM 260 O LEU A 21 -5.244 -10.464 1.533 1.00 1.00 O ATOM 261 CB LEU A 21 -6.561 -7.502 2.540 1.00 1.00 C ATOM 262 CG LEU A 21 -6.531 -6.911 3.952 1.00 1.00 C ATOM 263 CD1 LEU A 21 -7.482 -5.713 4.012 1.00 1.00 C ATOM 264 CD2 LEU A 21 -6.993 -7.970 4.957 1.00 1.00 C ATOM 0 H LEU A 21 -4.568 -6.233 1.746 1.00 1.00 H new ATOM 0 HA LEU A 21 -4.813 -8.614 3.169 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -6.739 -6.714 1.808 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -7.382 -8.213 2.449 1.00 1.00 H new ATOM 0 HG LEU A 21 -5.517 -6.594 4.196 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -7.467 -5.286 5.015 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -7.164 -4.959 3.292 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -8.494 -6.039 3.772 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -6.972 -7.551 5.963 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.009 -8.282 4.715 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.327 -8.832 4.909 1.00 1.00 H new ATOM 276 N LEU A 22 -5.851 -8.899 0.070 1.00 1.00 N ATOM 277 CA LEU A 22 -6.114 -9.889 -1.000 1.00 1.00 C ATOM 278 C LEU A 22 -4.843 -10.678 -1.304 1.00 1.00 C ATOM 279 O LEU A 22 -4.903 -11.836 -1.670 1.00 1.00 O ATOM 280 CB LEU A 22 -6.619 -9.113 -2.253 1.00 1.00 C ATOM 281 CG LEU A 22 -5.680 -9.278 -3.468 1.00 1.00 C ATOM 282 CD1 LEU A 22 -5.735 -10.725 -3.981 1.00 1.00 C ATOM 283 CD2 LEU A 22 -6.157 -8.340 -4.586 1.00 1.00 C ATOM 0 H LEU A 22 -6.001 -7.925 -0.193 1.00 1.00 H new ATOM 0 HA LEU A 22 -6.873 -10.607 -0.689 1.00 1.00 H new ATOM 0 HB2 LEU A 22 -7.616 -9.466 -2.518 1.00 1.00 H new ATOM 0 HB3 LEU A 22 -6.710 -8.055 -2.009 1.00 1.00 H new ATOM 0 HG LEU A 22 -4.658 -9.038 -3.173 1.00 1.00 H new ATOM 0 HD11 LEU A 22 -5.070 -10.833 -4.838 1.00 1.00 H new ATOM 0 HD12 LEU A 22 -5.419 -11.404 -3.189 1.00 1.00 H new ATOM 0 HD13 LEU A 22 -6.755 -10.966 -4.281 1.00 1.00 H new ATOM 0 HD21 LEU A 22 -5.504 -8.445 -5.452 1.00 1.00 H new ATOM 0 HD22 LEU A 22 -7.177 -8.599 -4.868 1.00 1.00 H new ATOM 0 HD23 LEU A 22 -6.129 -7.309 -4.233 1.00 1.00 H new ATOM 295 N ARG A 23 -3.715 -10.042 -1.135 1.00 1.00 N ATOM 296 CA ARG A 23 -2.446 -10.737 -1.404 1.00 1.00 C ATOM 297 C ARG A 23 -2.206 -11.775 -0.317 1.00 1.00 C ATOM 298 O ARG A 23 -1.349 -12.629 -0.440 1.00 1.00 O ATOM 299 CB ARG A 23 -1.334 -9.685 -1.349 1.00 1.00 C ATOM 300 CG ARG A 23 -0.296 -9.950 -2.440 1.00 1.00 C ATOM 301 CD ARG A 23 0.342 -11.325 -2.230 1.00 1.00 C ATOM 302 NE ARG A 23 1.578 -11.419 -3.061 1.00 1.00 N ATOM 303 CZ ARG A 23 1.721 -12.421 -3.884 1.00 1.00 C ATOM 304 NH1 ARG A 23 1.308 -13.603 -3.511 1.00 1.00 N ATOM 305 NH2 ARG A 23 2.269 -12.209 -5.050 1.00 1.00 N ATOM 0 H ARG A 23 -3.628 -9.075 -0.823 1.00 1.00 H new ATOM 0 HA ARG A 23 -2.468 -11.233 -2.374 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -1.759 -8.690 -1.477 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.855 -9.704 -0.370 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -0.768 -9.905 -3.422 1.00 1.00 H new ATOM 0 HG3 ARG A 23 0.472 -9.176 -2.419 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.584 -11.471 -1.177 1.00 1.00 H new ATOM 0 HD3 ARG A 23 -0.359 -12.112 -2.508 1.00 1.00 H new ATOM 0 HE ARG A 23 2.304 -10.707 -2.986 1.00 1.00 H new ATOM 0 HH11 ARG A 23 0.884 -13.728 -2.592 1.00 1.00 H new ATOM 0 HH12 ARG A 23 1.410 -14.400 -4.139 1.00 1.00 H new ATOM 0 HH21 ARG A 23 2.578 -11.271 -5.305 1.00 1.00 H new ATOM 0 HH22 ARG A 23 2.388 -12.981 -5.705 1.00 1.00 H new ATOM 319 N GLY A 24 -2.984 -11.670 0.731 1.00 1.00 N ATOM 320 CA GLY A 24 -2.846 -12.627 1.861 1.00 1.00 C ATOM 321 C GLY A 24 -2.126 -11.963 3.035 1.00 1.00 C ATOM 322 O GLY A 24 -1.292 -12.577 3.672 1.00 1.00 O ATOM 0 H GLY A 24 -3.708 -10.961 0.849 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -3.831 -12.971 2.177 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -2.291 -13.507 1.536 1.00 1.00 H new ATOM 326 N ASN A 25 -2.462 -10.719 3.299 1.00 1.00 N ATOM 327 CA ASN A 25 -1.813 -10.002 4.413 1.00 1.00 C ATOM 328 C ASN A 25 -2.817 -9.633 5.490 1.00 1.00 C ATOM 329 O ASN A 25 -3.944 -10.092 5.483 1.00 1.00 O ATOM 330 CB ASN A 25 -1.288 -8.710 3.846 1.00 1.00 C ATOM 331 CG ASN A 25 0.200 -8.649 4.056 1.00 1.00 C ATOM 332 OD1 ASN A 25 0.699 -8.027 4.969 1.00 1.00 O ATOM 333 ND2 ASN A 25 0.945 -9.288 3.221 1.00 1.00 N ATOM 0 H ASN A 25 -3.159 -10.182 2.783 1.00 1.00 H new ATOM 0 HA ASN A 25 -1.039 -10.635 4.847 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -1.521 -8.644 2.783 1.00 1.00 H new ATOM 0 HB3 ASN A 25 -1.771 -7.862 4.332 1.00 1.00 H new ATOM 0 HD21 ASN A 25 1.959 -9.272 3.327 1.00 1.00 H new ATOM 0 HD22 ASN A 25 0.520 -9.810 2.454 1.00 1.00 H new ATOM 340 N ARG A 26 -2.377 -8.805 6.398 1.00 1.00 N ATOM 341 CA ARG A 26 -3.262 -8.352 7.491 1.00 1.00 C ATOM 342 C ARG A 26 -3.409 -6.842 7.388 1.00 1.00 C ATOM 343 O ARG A 26 -4.253 -6.247 8.028 1.00 1.00 O ATOM 344 CB ARG A 26 -2.627 -8.701 8.844 1.00 1.00 C ATOM 345 CG ARG A 26 -3.624 -8.382 9.970 1.00 1.00 C ATOM 346 CD ARG A 26 -3.950 -9.663 10.746 1.00 1.00 C ATOM 347 NE ARG A 26 -5.071 -9.387 11.690 1.00 1.00 N ATOM 348 CZ ARG A 26 -4.947 -8.430 12.567 1.00 1.00 C ATOM 349 NH1 ARG A 26 -3.869 -8.382 13.298 1.00 1.00 N ATOM 350 NH2 ARG A 26 -5.910 -7.556 12.687 1.00 1.00 N ATOM 0 H ARG A 26 -1.431 -8.423 6.423 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.234 -8.839 7.412 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -2.356 -9.757 8.870 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -1.708 -8.133 8.985 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -3.202 -7.635 10.642 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -4.536 -7.956 9.552 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -4.226 -10.461 10.057 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -3.072 -10.005 11.294 1.00 1.00 H new ATOM 0 HE ARG A 26 -5.926 -9.941 11.650 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -3.140 -9.086 13.179 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -3.754 -7.641 13.989 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -6.741 -7.629 12.100 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -5.831 -6.800 13.368 1.00 1.00 H new ATOM 364 N GLY A 27 -2.577 -6.237 6.564 1.00 1.00 N ATOM 365 CA GLY A 27 -2.677 -4.751 6.418 1.00 1.00 C ATOM 366 C GLY A 27 -1.367 -4.138 5.915 1.00 1.00 C ATOM 367 O GLY A 27 -0.332 -4.776 5.913 1.00 1.00 O ATOM 0 H GLY A 27 -1.857 -6.694 6.005 1.00 1.00 H new ATOM 0 HA2 GLY A 27 -3.482 -4.508 5.724 1.00 1.00 H new ATOM 0 HA3 GLY A 27 -2.940 -4.309 7.379 1.00 1.00 H new ATOM 371 N GLY A 28 -1.445 -2.896 5.509 1.00 1.00 N ATOM 372 CA GLY A 28 -0.232 -2.193 4.997 1.00 1.00 C ATOM 373 C GLY A 28 -0.595 -0.764 4.574 1.00 1.00 C ATOM 374 O GLY A 28 -1.755 -0.415 4.508 1.00 1.00 O ATOM 0 H GLY A 28 -2.299 -2.338 5.510 1.00 1.00 H new ATOM 0 HA2 GLY A 28 0.537 -2.169 5.769 1.00 1.00 H new ATOM 0 HA3 GLY A 28 0.184 -2.738 4.149 1.00 1.00 H new ATOM 378 N TYR A 29 0.402 0.040 4.293 1.00 1.00 N ATOM 379 CA TYR A 29 0.107 1.442 3.875 1.00 1.00 C ATOM 380 C TYR A 29 1.254 2.045 3.057 1.00 1.00 C ATOM 381 O TYR A 29 2.286 1.429 2.874 1.00 1.00 O ATOM 382 CB TYR A 29 -0.091 2.283 5.143 1.00 1.00 C ATOM 383 CG TYR A 29 1.246 2.413 5.876 1.00 1.00 C ATOM 384 CD1 TYR A 29 1.759 1.349 6.586 1.00 1.00 C ATOM 385 CD2 TYR A 29 1.959 3.595 5.834 1.00 1.00 C ATOM 386 CE1 TYR A 29 2.965 1.462 7.244 1.00 1.00 C ATOM 387 CE2 TYR A 29 3.166 3.707 6.490 1.00 1.00 C ATOM 388 CZ TYR A 29 3.679 2.641 7.199 1.00 1.00 C ATOM 389 OH TYR A 29 4.891 2.753 7.848 1.00 1.00 O ATOM 0 H TYR A 29 1.390 -0.210 4.334 1.00 1.00 H new ATOM 0 HA TYR A 29 -0.786 1.440 3.249 1.00 1.00 H new ATOM 0 HB2 TYR A 29 -0.474 3.270 4.883 1.00 1.00 H new ATOM 0 HB3 TYR A 29 -0.831 1.815 5.792 1.00 1.00 H new ATOM 0 HD1 TYR A 29 1.212 0.419 6.627 1.00 1.00 H new ATOM 0 HD2 TYR A 29 1.568 4.438 5.283 1.00 1.00 H new ATOM 0 HE1 TYR A 29 3.354 0.621 7.799 1.00 1.00 H new ATOM 0 HE2 TYR A 29 3.714 4.637 6.449 1.00 1.00 H new ATOM 0 HH TYR A 29 5.255 3.652 7.709 1.00 1.00 H new ATOM 399 N CYS A 30 1.038 3.248 2.578 1.00 1.00 N ATOM 400 CA CYS A 30 2.092 3.930 1.769 1.00 1.00 C ATOM 401 C CYS A 30 3.015 4.748 2.680 1.00 1.00 C ATOM 402 O CYS A 30 2.675 5.840 3.093 1.00 1.00 O ATOM 403 CB CYS A 30 1.383 4.875 0.774 1.00 1.00 C ATOM 404 SG CYS A 30 2.125 5.086 -0.864 1.00 1.00 S ATOM 0 H CYS A 30 0.180 3.783 2.713 1.00 1.00 H new ATOM 0 HA CYS A 30 2.696 3.191 1.242 1.00 1.00 H new ATOM 0 HB2 CYS A 30 0.364 4.513 0.636 1.00 1.00 H new ATOM 0 HB3 CYS A 30 1.312 5.858 1.239 1.00 1.00 H new ATOM 409 N ASN A 31 4.167 4.204 2.981 1.00 1.00 N ATOM 410 CA ASN A 31 5.110 4.935 3.864 1.00 1.00 C ATOM 411 C ASN A 31 6.162 5.717 3.088 1.00 1.00 C ATOM 412 O ASN A 31 6.191 5.717 1.874 1.00 1.00 O ATOM 413 CB ASN A 31 5.839 3.909 4.722 1.00 1.00 C ATOM 414 CG ASN A 31 7.127 3.484 4.011 1.00 1.00 C ATOM 415 OD1 ASN A 31 7.144 2.543 3.244 1.00 1.00 O ATOM 416 ND2 ASN A 31 8.227 4.152 4.236 1.00 1.00 N ATOM 0 H ASN A 31 4.489 3.293 2.654 1.00 1.00 H new ATOM 0 HA ASN A 31 4.529 5.645 4.453 1.00 1.00 H new ATOM 0 HB2 ASN A 31 6.071 4.333 5.699 1.00 1.00 H new ATOM 0 HB3 ASN A 31 5.201 3.042 4.894 1.00 1.00 H new ATOM 0 HD21 ASN A 31 9.092 3.882 3.769 1.00 1.00 H new ATOM 0 HD22 ASN A 31 8.220 4.944 4.879 1.00 1.00 H new ATOM 423 N GLY A 32 7.020 6.343 3.849 1.00 1.00 N ATOM 424 CA GLY A 32 8.121 7.160 3.272 1.00 1.00 C ATOM 425 C GLY A 32 7.567 8.227 2.347 1.00 1.00 C ATOM 426 O GLY A 32 7.495 9.390 2.687 1.00 1.00 O ATOM 0 H GLY A 32 7.001 6.320 4.869 1.00 1.00 H new ATOM 0 HA2 GLY A 32 8.693 7.627 4.074 1.00 1.00 H new ATOM 0 HA3 GLY A 32 8.809 6.517 2.723 1.00 1.00 H new ATOM 430 N LYS A 33 7.191 7.791 1.203 1.00 1.00 N ATOM 431 CA LYS A 33 6.634 8.715 0.193 1.00 1.00 C ATOM 432 C LYS A 33 6.166 7.924 -1.021 1.00 1.00 C ATOM 433 O LYS A 33 5.203 8.280 -1.670 1.00 1.00 O ATOM 434 CB LYS A 33 7.769 9.649 -0.221 1.00 1.00 C ATOM 435 CG LYS A 33 7.454 10.303 -1.573 1.00 1.00 C ATOM 436 CD LYS A 33 8.103 11.700 -1.622 1.00 1.00 C ATOM 437 CE LYS A 33 7.277 12.717 -0.808 1.00 1.00 C ATOM 438 NZ LYS A 33 7.936 13.006 0.498 1.00 1.00 N ATOM 0 H LYS A 33 7.243 6.815 0.911 1.00 1.00 H new ATOM 0 HA LYS A 33 5.787 9.271 0.594 1.00 1.00 H new ATOM 0 HB2 LYS A 33 7.912 10.418 0.538 1.00 1.00 H new ATOM 0 HB3 LYS A 33 8.703 9.090 -0.288 1.00 1.00 H new ATOM 0 HG2 LYS A 33 7.832 9.684 -2.387 1.00 1.00 H new ATOM 0 HG3 LYS A 33 6.376 10.385 -1.709 1.00 1.00 H new ATOM 0 HD2 LYS A 33 9.117 11.649 -1.226 1.00 1.00 H new ATOM 0 HD3 LYS A 33 8.181 12.033 -2.657 1.00 1.00 H new ATOM 0 HE2 LYS A 33 7.165 13.640 -1.377 1.00 1.00 H new ATOM 0 HE3 LYS A 33 6.275 12.325 -0.636 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 7.251 12.874 1.269 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 8.738 12.358 0.633 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 8.280 13.988 0.504 1.00 1.00 H new ATOM 452 N ALA A 34 6.867 6.863 -1.299 1.00 1.00 N ATOM 453 CA ALA A 34 6.505 6.023 -2.450 1.00 1.00 C ATOM 454 C ALA A 34 6.926 4.581 -2.207 1.00 1.00 C ATOM 455 O ALA A 34 7.288 3.874 -3.123 1.00 1.00 O ATOM 456 CB ALA A 34 7.226 6.549 -3.694 1.00 1.00 C ATOM 0 H ALA A 34 7.679 6.547 -0.769 1.00 1.00 H new ATOM 0 HA ALA A 34 5.425 6.059 -2.591 1.00 1.00 H new ATOM 0 HB1 ALA A 34 6.964 5.933 -4.554 1.00 1.00 H new ATOM 0 HB2 ALA A 34 6.924 7.580 -3.881 1.00 1.00 H new ATOM 0 HB3 ALA A 34 8.303 6.510 -3.534 1.00 1.00 H new ATOM 462 N VAL A 35 6.880 4.187 -0.958 1.00 1.00 N ATOM 463 CA VAL A 35 7.265 2.795 -0.600 1.00 1.00 C ATOM 464 C VAL A 35 6.098 2.108 0.103 1.00 1.00 C ATOM 465 O VAL A 35 5.571 2.619 1.071 1.00 1.00 O ATOM 466 CB VAL A 35 8.469 2.857 0.354 1.00 1.00 C ATOM 467 CG1 VAL A 35 8.955 1.435 0.650 1.00 1.00 C ATOM 468 CG2 VAL A 35 9.596 3.642 -0.318 1.00 1.00 C ATOM 0 H VAL A 35 6.592 4.772 -0.174 1.00 1.00 H new ATOM 0 HA VAL A 35 7.522 2.233 -1.498 1.00 1.00 H new ATOM 0 HB VAL A 35 8.178 3.346 1.284 1.00 1.00 H new ATOM 0 HG11 VAL A 35 9.809 1.476 1.326 1.00 1.00 H new ATOM 0 HG12 VAL A 35 8.151 0.865 1.115 1.00 1.00 H new ATOM 0 HG13 VAL A 35 9.252 0.951 -0.280 1.00 1.00 H new ATOM 0 HG21 VAL A 35 10.455 3.691 0.352 1.00 1.00 H new ATOM 0 HG22 VAL A 35 9.885 3.143 -1.243 1.00 1.00 H new ATOM 0 HG23 VAL A 35 9.252 4.652 -0.542 1.00 1.00 H new ATOM 478 N CYS A 36 5.715 0.962 -0.395 1.00 1.00 N ATOM 479 CA CYS A 36 4.576 0.242 0.236 1.00 1.00 C ATOM 480 C CYS A 36 5.040 -0.814 1.232 1.00 1.00 C ATOM 481 O CYS A 36 5.635 -1.806 0.857 1.00 1.00 O ATOM 482 CB CYS A 36 3.776 -0.458 -0.867 1.00 1.00 C ATOM 483 SG CYS A 36 2.118 -1.045 -0.436 1.00 1.00 S ATOM 0 H CYS A 36 6.136 0.500 -1.201 1.00 1.00 H new ATOM 0 HA CYS A 36 3.974 0.974 0.775 1.00 1.00 H new ATOM 0 HB2 CYS A 36 3.684 0.231 -1.707 1.00 1.00 H new ATOM 0 HB3 CYS A 36 4.357 -1.311 -1.217 1.00 1.00 H new ATOM 488 N VAL A 37 4.745 -0.578 2.485 1.00 1.00 N ATOM 489 CA VAL A 37 5.144 -1.550 3.540 1.00 1.00 C ATOM 490 C VAL A 37 3.904 -2.288 4.036 1.00 1.00 C ATOM 491 O VAL A 37 2.870 -1.682 4.230 1.00 1.00 O ATOM 492 CB VAL A 37 5.773 -0.773 4.712 1.00 1.00 C ATOM 493 CG1 VAL A 37 5.612 -1.576 6.004 1.00 1.00 C ATOM 494 CG2 VAL A 37 7.263 -0.576 4.437 1.00 1.00 C ATOM 0 H VAL A 37 4.245 0.246 2.820 1.00 1.00 H new ATOM 0 HA VAL A 37 5.860 -2.267 3.138 1.00 1.00 H new ATOM 0 HB VAL A 37 5.278 0.193 4.815 1.00 1.00 H new ATOM 0 HG11 VAL A 37 6.057 -1.025 6.833 1.00 1.00 H new ATOM 0 HG12 VAL A 37 4.552 -1.737 6.203 1.00 1.00 H new ATOM 0 HG13 VAL A 37 6.111 -2.539 5.898 1.00 1.00 H new ATOM 0 HG21 VAL A 37 7.716 -0.027 5.262 1.00 1.00 H new ATOM 0 HG22 VAL A 37 7.747 -1.548 4.340 1.00 1.00 H new ATOM 0 HG23 VAL A 37 7.391 -0.013 3.513 1.00 1.00 H new ATOM 504 N CYS A 38 4.028 -3.581 4.230 1.00 1.00 N ATOM 505 CA CYS A 38 2.864 -4.363 4.703 1.00 1.00 C ATOM 506 C CYS A 38 3.211 -5.270 5.870 1.00 1.00 C ATOM 507 O CYS A 38 4.308 -5.238 6.394 1.00 1.00 O ATOM 508 CB CYS A 38 2.365 -5.237 3.551 1.00 1.00 C ATOM 509 SG CYS A 38 0.624 -5.718 3.569 1.00 1.00 S ATOM 0 H CYS A 38 4.883 -4.116 4.080 1.00 1.00 H new ATOM 0 HA CYS A 38 2.104 -3.657 5.038 1.00 1.00 H new ATOM 0 HB2 CYS A 38 2.559 -4.708 2.618 1.00 1.00 H new ATOM 0 HB3 CYS A 38 2.966 -6.146 3.533 1.00 1.00 H new ATOM 514 N ARG A 39 2.255 -6.079 6.239 1.00 1.00 N ATOM 515 CA ARG A 39 2.465 -7.010 7.361 1.00 1.00 C ATOM 516 C ARG A 39 1.281 -7.967 7.522 1.00 1.00 C ATOM 517 O ARG A 39 0.142 -7.622 7.214 1.00 1.00 O ATOM 518 CB ARG A 39 2.632 -6.186 8.650 1.00 1.00 C ATOM 519 CG ARG A 39 1.409 -5.263 8.838 1.00 1.00 C ATOM 520 CD ARG A 39 0.869 -5.362 10.280 1.00 1.00 C ATOM 521 NE ARG A 39 -0.526 -4.840 10.305 1.00 1.00 N ATOM 522 CZ ARG A 39 -0.894 -4.029 11.257 1.00 1.00 C ATOM 523 NH1 ARG A 39 -1.272 -4.528 12.402 1.00 1.00 N ATOM 524 NH2 ARG A 39 -0.876 -2.746 11.032 1.00 1.00 N ATOM 0 H ARG A 39 1.335 -6.128 5.802 1.00 1.00 H new ATOM 0 HA ARG A 39 3.355 -7.607 7.162 1.00 1.00 H new ATOM 0 HB2 ARG A 39 2.734 -6.851 9.508 1.00 1.00 H new ATOM 0 HB3 ARG A 39 3.544 -5.592 8.598 1.00 1.00 H new ATOM 0 HG2 ARG A 39 1.688 -4.232 8.618 1.00 1.00 H new ATOM 0 HG3 ARG A 39 0.626 -5.539 8.131 1.00 1.00 H new ATOM 0 HD2 ARG A 39 0.891 -6.397 10.622 1.00 1.00 H new ATOM 0 HD3 ARG A 39 1.499 -4.788 10.960 1.00 1.00 H new ATOM 0 HE ARG A 39 -1.190 -5.116 9.581 1.00 1.00 H new ATOM 0 HH11 ARG A 39 -1.276 -5.538 12.541 1.00 1.00 H new ATOM 0 HH12 ARG A 39 -1.563 -3.908 13.158 1.00 1.00 H new ATOM 0 HH21 ARG A 39 -0.578 -2.392 10.123 1.00 1.00 H new ATOM 0 HH22 ARG A 39 -1.160 -2.096 11.765 1.00 1.00 H new ATOM 538 N ASN A 40 1.580 -9.156 7.992 1.00 1.00 N ATOM 539 CA ASN A 40 0.527 -10.168 8.195 1.00 1.00 C ATOM 540 C ASN A 40 0.288 -10.409 9.683 1.00 1.00 C ATOM 541 O ASN A 40 -0.465 -9.636 10.243 1.00 1.00 O ATOM 542 CB ASN A 40 0.984 -11.486 7.559 1.00 1.00 C ATOM 543 CG ASN A 40 -0.107 -12.527 7.737 1.00 1.00 C ATOM 544 OD1 ASN A 40 -1.039 -12.610 6.964 1.00 1.00 O ATOM 545 ND2 ASN A 40 -0.022 -13.340 8.746 1.00 1.00 N ATOM 546 OXT ASN A 40 0.881 -11.357 10.177 1.00 1.00 O ATOM 0 H ASN A 40 2.521 -9.459 8.242 1.00 1.00 H new ATOM 0 HA ASN A 40 -0.396 -9.811 7.739 1.00 1.00 H new ATOM 0 HB2 ASN A 40 1.195 -11.339 6.500 1.00 1.00 H new ATOM 0 HB3 ASN A 40 1.909 -11.827 8.024 1.00 1.00 H new ATOM 0 HD21 ASN A 40 -0.740 -14.050 8.890 1.00 1.00 H new ATOM 0 HD22 ASN A 40 0.762 -13.268 9.394 1.00 1.00 H new