USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 233 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 17 ASN : amide:sc= -3.26! C(o=-3.3!,f=-7!) USER MOD Set 1.2: A 31 THR OG1 : rot 20:sc= -0.0258! USER MOD Single : A 1 ALA N :NH3+ -109:sc= 0.0862 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot -87:sc= 0.41 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.433 X(o=-0.43,f=-0.43) USER MOD Single : A 32 SER OG : rot 180:sc= -0.573 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 17.355 -4.198 0.180 1.00 0.00 N ATOM 2 CA ALA A 1 16.065 -4.943 0.138 1.00 0.00 C ATOM 3 C ALA A 1 14.902 -4.007 0.481 1.00 0.00 C ATOM 4 O ALA A 1 15.090 -2.953 1.054 1.00 0.00 O ATOM 5 CB ALA A 1 16.206 -6.035 1.198 1.00 0.00 C ATOM 0 H1 ALA A 1 17.718 -4.078 -0.787 1.00 0.00 H new ATOM 0 H2 ALA A 1 17.202 -3.264 0.611 1.00 0.00 H new ATOM 0 H3 ALA A 1 18.046 -4.731 0.746 1.00 0.00 H new ATOM 0 HA ALA A 1 15.858 -5.357 -0.849 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.294 -6.631 1.230 1.00 0.00 H new ATOM 0 HB2 ALA A 1 17.050 -6.678 0.948 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.375 -5.577 2.172 1.00 0.00 H new ATOM 13 N CYS A 2 13.702 -4.383 0.130 1.00 0.00 N ATOM 14 CA CYS A 2 12.530 -3.512 0.435 1.00 0.00 C ATOM 15 C CYS A 2 12.011 -3.797 1.847 1.00 0.00 C ATOM 16 O CYS A 2 12.179 -4.879 2.375 1.00 0.00 O ATOM 17 CB CYS A 2 11.477 -3.881 -0.611 1.00 0.00 C ATOM 18 SG CYS A 2 10.810 -5.526 -0.253 1.00 0.00 S ATOM 0 H CYS A 2 13.482 -5.254 -0.354 1.00 0.00 H new ATOM 0 HA CYS A 2 12.783 -2.452 0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.674 -3.144 -0.608 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.919 -3.866 -1.607 1.00 0.00 H new ATOM 23 N ASN A 3 11.382 -2.834 2.463 1.00 0.00 N ATOM 24 CA ASN A 3 10.852 -3.049 3.840 1.00 0.00 C ATOM 25 C ASN A 3 9.327 -2.911 3.845 1.00 0.00 C ATOM 26 O ASN A 3 8.776 -1.984 3.286 1.00 0.00 O ATOM 27 CB ASN A 3 11.495 -1.951 4.687 1.00 0.00 C ATOM 28 CG ASN A 3 13.017 -2.064 4.602 1.00 0.00 C ATOM 29 OD1 ASN A 3 13.672 -1.208 4.040 1.00 0.00 O ATOM 30 ND2 ASN A 3 13.614 -3.094 5.139 1.00 0.00 N ATOM 0 H ASN A 3 11.212 -1.907 2.073 1.00 0.00 H new ATOM 0 HA ASN A 3 11.082 -4.044 4.222 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.173 -0.971 4.336 1.00 0.00 H new ATOM 0 HB3 ASN A 3 11.171 -2.040 5.724 1.00 0.00 H new ATOM 0 HD21 ASN A 3 14.629 -3.180 5.087 1.00 0.00 H new ATOM 0 HD22 ASN A 3 13.065 -3.813 5.611 1.00 0.00 H new ATOM 37 N ASP A 4 8.642 -3.826 4.474 1.00 0.00 N ATOM 38 CA ASP A 4 7.154 -3.744 4.514 1.00 0.00 C ATOM 39 C ASP A 4 6.714 -2.464 5.226 1.00 0.00 C ATOM 40 O ASP A 4 5.678 -1.902 4.930 1.00 0.00 O ATOM 41 CB ASP A 4 6.711 -4.978 5.303 1.00 0.00 C ATOM 42 CG ASP A 4 7.239 -6.239 4.615 1.00 0.00 C ATOM 43 OD1 ASP A 4 8.428 -6.293 4.353 1.00 0.00 O ATOM 44 OD2 ASP A 4 6.442 -7.127 4.362 1.00 0.00 O ATOM 0 H ASP A 4 9.047 -4.625 4.961 1.00 0.00 H new ATOM 0 HA ASP A 4 6.714 -3.718 3.517 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.087 -4.924 6.325 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.623 -5.013 5.365 1.00 0.00 H new ATOM 49 N ARG A 5 7.495 -1.996 6.161 1.00 0.00 N ATOM 50 CA ARG A 5 7.121 -0.751 6.889 1.00 0.00 C ATOM 51 C ARG A 5 7.288 0.464 5.973 1.00 0.00 C ATOM 52 O ARG A 5 6.593 1.453 6.102 1.00 0.00 O ATOM 53 CB ARG A 5 8.096 -0.674 8.066 1.00 0.00 C ATOM 54 CG ARG A 5 7.383 -0.076 9.282 1.00 0.00 C ATOM 55 CD ARG A 5 7.451 -1.062 10.450 1.00 0.00 C ATOM 56 NE ARG A 5 6.099 -1.014 11.074 1.00 0.00 N ATOM 57 CZ ARG A 5 5.800 -1.820 12.057 1.00 0.00 C ATOM 58 NH1 ARG A 5 6.686 -2.671 12.502 1.00 0.00 N ATOM 59 NH2 ARG A 5 4.613 -1.774 12.598 1.00 0.00 N ATOM 0 H ARG A 5 8.375 -2.422 6.452 1.00 0.00 H new ATOM 0 HA ARG A 5 6.083 -0.760 7.220 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.473 -1.668 8.305 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.957 -0.062 7.799 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.849 0.869 9.562 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.344 0.142 9.036 1.00 0.00 H new ATOM 0 HD2 ARG A 5 7.691 -2.068 10.104 1.00 0.00 H new ATOM 0 HD3 ARG A 5 8.225 -0.777 11.163 1.00 0.00 H new ATOM 0 HE ARG A 5 5.405 -0.349 10.732 1.00 0.00 H new ATOM 0 HH11 ARG A 5 7.615 -2.707 12.081 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.449 -3.299 13.270 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.921 -1.109 12.253 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.378 -2.403 13.366 1.00 0.00 H new ATOM 73 N ASP A 6 8.204 0.395 5.045 1.00 0.00 N ATOM 74 CA ASP A 6 8.417 1.542 4.117 1.00 0.00 C ATOM 75 C ASP A 6 7.354 1.533 3.016 1.00 0.00 C ATOM 76 O ASP A 6 7.168 2.501 2.308 1.00 0.00 O ATOM 77 CB ASP A 6 9.806 1.317 3.522 1.00 0.00 C ATOM 78 CG ASP A 6 10.207 2.531 2.682 1.00 0.00 C ATOM 79 OD1 ASP A 6 10.765 3.459 3.245 1.00 0.00 O ATOM 80 OD2 ASP A 6 9.949 2.513 1.490 1.00 0.00 O ATOM 0 H ASP A 6 8.815 -0.407 4.890 1.00 0.00 H new ATOM 0 HA ASP A 6 8.342 2.504 4.624 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.533 1.157 4.319 1.00 0.00 H new ATOM 0 HB3 ASP A 6 9.807 0.419 2.905 1.00 0.00 H new ATOM 85 N CYS A 7 6.652 0.442 2.871 1.00 0.00 N ATOM 86 CA CYS A 7 5.598 0.368 1.819 1.00 0.00 C ATOM 87 C CYS A 7 4.229 0.675 2.431 1.00 0.00 C ATOM 88 O CYS A 7 3.320 1.114 1.753 1.00 0.00 O ATOM 89 CB CYS A 7 5.649 -1.071 1.307 1.00 0.00 C ATOM 90 SG CYS A 7 5.579 -1.077 -0.502 1.00 0.00 S ATOM 0 H CYS A 7 6.763 -0.401 3.435 1.00 0.00 H new ATOM 0 HA CYS A 7 5.758 1.088 1.017 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.564 -1.556 1.647 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.815 -1.642 1.715 1.00 0.00 H new ATOM 95 N SER A 8 4.076 0.449 3.707 1.00 0.00 N ATOM 96 CA SER A 8 2.767 0.731 4.363 1.00 0.00 C ATOM 97 C SER A 8 2.669 2.215 4.724 1.00 0.00 C ATOM 98 O SER A 8 1.653 2.849 4.513 1.00 0.00 O ATOM 99 CB SER A 8 2.761 -0.132 5.625 1.00 0.00 C ATOM 100 OG SER A 8 4.094 -0.513 5.940 1.00 0.00 O ATOM 0 H SER A 8 4.800 0.081 4.324 1.00 0.00 H new ATOM 0 HA SER A 8 1.921 0.505 3.714 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.323 0.421 6.456 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.144 -1.017 5.471 1.00 0.00 H new ATOM 0 HG SER A 8 4.324 -1.332 5.454 1.00 0.00 H new ATOM 106 N LEU A 9 3.717 2.775 5.262 1.00 0.00 N ATOM 107 CA LEU A 9 3.681 4.220 5.631 1.00 0.00 C ATOM 108 C LEU A 9 3.472 5.077 4.380 1.00 0.00 C ATOM 109 O LEU A 9 2.614 5.936 4.343 1.00 0.00 O ATOM 110 CB LEU A 9 5.047 4.506 6.258 1.00 0.00 C ATOM 111 CG LEU A 9 4.868 4.829 7.742 1.00 0.00 C ATOM 112 CD1 LEU A 9 6.200 4.635 8.471 1.00 0.00 C ATOM 113 CD2 LEU A 9 4.410 6.281 7.896 1.00 0.00 C ATOM 0 H LEU A 9 4.595 2.297 5.462 1.00 0.00 H new ATOM 0 HA LEU A 9 2.865 4.452 6.316 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.702 3.643 6.139 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.526 5.342 5.748 1.00 0.00 H new ATOM 0 HG LEU A 9 4.119 4.164 8.171 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.073 4.865 9.529 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.528 3.601 8.361 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.950 5.300 8.043 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.282 6.512 8.954 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.159 6.946 7.467 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.462 6.420 7.377 1.00 0.00 H new ATOM 125 N ASP A 10 4.244 4.846 3.353 1.00 0.00 N ATOM 126 CA ASP A 10 4.077 5.648 2.107 1.00 0.00 C ATOM 127 C ASP A 10 2.683 5.408 1.524 1.00 0.00 C ATOM 128 O ASP A 10 2.124 6.252 0.853 1.00 0.00 O ATOM 129 CB ASP A 10 5.156 5.135 1.153 1.00 0.00 C ATOM 130 CG ASP A 10 6.289 6.160 1.064 1.00 0.00 C ATOM 131 OD1 ASP A 10 5.991 7.341 1.019 1.00 0.00 O ATOM 132 OD2 ASP A 10 7.437 5.744 1.043 1.00 0.00 O ATOM 0 H ASP A 10 4.980 4.140 3.322 1.00 0.00 H new ATOM 0 HA ASP A 10 4.174 6.719 2.283 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.543 4.179 1.505 1.00 0.00 H new ATOM 0 HB3 ASP A 10 4.730 4.962 0.165 1.00 0.00 H new ATOM 137 N CYS A 11 2.115 4.264 1.788 1.00 0.00 N ATOM 138 CA CYS A 11 0.753 3.967 1.264 1.00 0.00 C ATOM 139 C CYS A 11 -0.267 4.893 1.929 1.00 0.00 C ATOM 140 O CYS A 11 -1.112 5.470 1.280 1.00 0.00 O ATOM 141 CB CYS A 11 0.485 2.513 1.657 1.00 0.00 C ATOM 142 SG CYS A 11 0.446 1.464 0.184 1.00 0.00 S ATOM 0 H CYS A 11 2.536 3.521 2.345 1.00 0.00 H new ATOM 0 HA CYS A 11 0.678 4.117 0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.260 2.165 2.340 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.464 2.441 2.188 1.00 0.00 H new ATOM 147 N ILE A 12 -0.189 5.038 3.223 1.00 0.00 N ATOM 148 CA ILE A 12 -1.150 5.925 3.935 1.00 0.00 C ATOM 149 C ILE A 12 -0.786 7.394 3.702 1.00 0.00 C ATOM 150 O ILE A 12 -1.642 8.253 3.634 1.00 0.00 O ATOM 151 CB ILE A 12 -1.001 5.560 5.411 1.00 0.00 C ATOM 152 CG1 ILE A 12 -1.370 4.088 5.609 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.929 6.435 6.254 1.00 0.00 C ATOM 154 CD1 ILE A 12 -0.964 3.645 7.016 1.00 0.00 C ATOM 0 H ILE A 12 0.500 4.579 3.819 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.174 5.795 3.584 1.00 0.00 H new ATOM 0 HB ILE A 12 0.031 5.724 5.722 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -2.442 3.949 5.467 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.867 3.472 4.863 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.820 6.172 7.306 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.668 7.484 6.113 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.962 6.274 5.945 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.227 2.597 7.157 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.112 3.770 7.140 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.487 4.253 7.754 1.00 0.00 H new ATOM 166 N MET A 13 0.479 7.691 3.579 1.00 0.00 N ATOM 167 CA MET A 13 0.894 9.104 3.351 1.00 0.00 C ATOM 168 C MET A 13 0.463 9.564 1.954 1.00 0.00 C ATOM 169 O MET A 13 -0.186 10.579 1.797 1.00 0.00 O ATOM 170 CB MET A 13 2.419 9.093 3.463 1.00 0.00 C ATOM 171 CG MET A 13 2.955 10.515 3.288 1.00 0.00 C ATOM 172 SD MET A 13 4.129 10.886 4.614 1.00 0.00 S ATOM 173 CE MET A 13 4.951 12.279 3.804 1.00 0.00 C ATOM 0 H MET A 13 1.243 7.016 3.627 1.00 0.00 H new ATOM 0 HA MET A 13 0.437 9.788 4.066 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.720 8.697 4.433 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.845 8.437 2.704 1.00 0.00 H new ATOM 0 HG2 MET A 13 3.442 10.614 2.318 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.132 11.230 3.306 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.730 12.672 4.458 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.398 11.944 2.868 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.221 13.062 3.597 1.00 0.00 H new ATOM 183 N LYS A 14 0.820 8.824 0.941 1.00 0.00 N ATOM 184 CA LYS A 14 0.432 9.218 -0.444 1.00 0.00 C ATOM 185 C LYS A 14 -1.093 9.264 -0.577 1.00 0.00 C ATOM 186 O LYS A 14 -1.636 10.033 -1.345 1.00 0.00 O ATOM 187 CB LYS A 14 1.019 8.130 -1.343 1.00 0.00 C ATOM 188 CG LYS A 14 2.546 8.185 -1.281 1.00 0.00 C ATOM 189 CD LYS A 14 3.130 6.964 -1.995 1.00 0.00 C ATOM 190 CE LYS A 14 4.253 7.409 -2.934 1.00 0.00 C ATOM 191 NZ LYS A 14 3.867 6.876 -4.272 1.00 0.00 N ATOM 0 H LYS A 14 1.363 7.964 1.012 1.00 0.00 H new ATOM 0 HA LYS A 14 0.800 10.209 -0.710 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.667 7.150 -1.023 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.681 8.270 -2.370 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.907 9.101 -1.750 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.878 8.206 -0.243 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.513 6.252 -1.265 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.351 6.453 -2.560 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.345 8.495 -2.953 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.216 7.013 -2.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.589 7.140 -4.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.793 5.840 -4.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.949 7.276 -4.553 1.00 0.00 H new ATOM 205 N GLY A 15 -1.790 8.447 0.166 1.00 0.00 N ATOM 206 CA GLY A 15 -3.279 8.448 0.080 1.00 0.00 C ATOM 207 C GLY A 15 -3.777 7.048 -0.288 1.00 0.00 C ATOM 208 O GLY A 15 -4.917 6.864 -0.664 1.00 0.00 O ATOM 0 H GLY A 15 -1.393 7.780 0.828 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.707 8.758 1.033 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.609 9.170 -0.667 1.00 0.00 H new ATOM 212 N TYR A 16 -2.932 6.059 -0.179 1.00 0.00 N ATOM 213 CA TYR A 16 -3.355 4.672 -0.519 1.00 0.00 C ATOM 214 C TYR A 16 -3.863 3.955 0.735 1.00 0.00 C ATOM 215 O TYR A 16 -3.887 4.514 1.814 1.00 0.00 O ATOM 216 CB TYR A 16 -2.090 4.001 -1.051 1.00 0.00 C ATOM 217 CG TYR A 16 -1.701 4.634 -2.366 1.00 0.00 C ATOM 218 CD1 TYR A 16 -2.593 4.608 -3.446 1.00 0.00 C ATOM 219 CD2 TYR A 16 -0.451 5.250 -2.505 1.00 0.00 C ATOM 220 CE1 TYR A 16 -2.234 5.198 -4.663 1.00 0.00 C ATOM 221 CE2 TYR A 16 -0.093 5.839 -3.723 1.00 0.00 C ATOM 222 CZ TYR A 16 -0.985 5.813 -4.802 1.00 0.00 C ATOM 223 OH TYR A 16 -0.631 6.395 -6.003 1.00 0.00 O ATOM 0 H TYR A 16 -1.965 6.153 0.132 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.167 4.647 -1.246 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.279 4.106 -0.330 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.261 2.933 -1.185 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.557 4.133 -3.339 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.237 5.271 -1.672 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.922 5.179 -5.496 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.871 6.314 -3.831 1.00 0.00 H new ATOM 0 HH TYR A 16 0.268 6.778 -5.929 1.00 0.00 H new ATOM 233 N ASN A 17 -4.273 2.723 0.605 1.00 0.00 N ATOM 234 CA ASN A 17 -4.782 1.978 1.790 1.00 0.00 C ATOM 235 C ASN A 17 -3.712 1.018 2.320 1.00 0.00 C ATOM 236 O ASN A 17 -3.390 1.020 3.491 1.00 0.00 O ATOM 237 CB ASN A 17 -5.993 1.203 1.276 1.00 0.00 C ATOM 238 CG ASN A 17 -7.194 2.145 1.170 1.00 0.00 C ATOM 239 OD1 ASN A 17 -7.255 2.973 0.284 1.00 0.00 O ATOM 240 ND2 ASN A 17 -8.158 2.053 2.044 1.00 0.00 N ATOM 0 H ASN A 17 -4.277 2.200 -0.271 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.041 2.643 2.614 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.772 0.767 0.302 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.223 0.378 1.950 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.963 2.677 1.983 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.107 1.357 2.788 1.00 0.00 H new ATOM 247 N PHE A 18 -3.161 0.195 1.471 1.00 0.00 N ATOM 248 CA PHE A 18 -2.115 -0.763 1.937 1.00 0.00 C ATOM 249 C PHE A 18 -1.082 -1.009 0.835 1.00 0.00 C ATOM 250 O PHE A 18 -1.314 -0.719 -0.322 1.00 0.00 O ATOM 251 CB PHE A 18 -2.872 -2.053 2.254 1.00 0.00 C ATOM 252 CG PHE A 18 -3.683 -2.472 1.053 1.00 0.00 C ATOM 253 CD1 PHE A 18 -4.949 -1.917 0.832 1.00 0.00 C ATOM 254 CD2 PHE A 18 -3.170 -3.418 0.158 1.00 0.00 C ATOM 255 CE1 PHE A 18 -5.701 -2.306 -0.282 1.00 0.00 C ATOM 256 CE2 PHE A 18 -3.922 -3.809 -0.958 1.00 0.00 C ATOM 257 CZ PHE A 18 -5.188 -3.253 -1.178 1.00 0.00 C ATOM 0 H PHE A 18 -3.388 0.143 0.478 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.570 -0.383 2.801 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.170 -2.842 2.524 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.526 -1.901 3.112 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.346 -1.187 1.522 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.194 -3.847 0.328 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.677 -1.876 -0.451 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.525 -4.539 -1.648 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.769 -3.554 -2.038 1.00 0.00 H new ATOM 267 N GLY A 19 0.056 -1.543 1.187 1.00 0.00 N ATOM 268 CA GLY A 19 1.105 -1.810 0.162 1.00 0.00 C ATOM 269 C GLY A 19 1.744 -3.173 0.433 1.00 0.00 C ATOM 270 O GLY A 19 1.279 -3.935 1.254 1.00 0.00 O ATOM 0 H GLY A 19 0.305 -1.806 2.141 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.667 -1.793 -0.836 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.864 -1.028 0.190 1.00 0.00 H new ATOM 274 N LYS A 20 2.812 -3.485 -0.252 1.00 0.00 N ATOM 275 CA LYS A 20 3.481 -4.799 -0.031 1.00 0.00 C ATOM 276 C LYS A 20 4.825 -4.838 -0.764 1.00 0.00 C ATOM 277 O LYS A 20 5.096 -4.025 -1.627 1.00 0.00 O ATOM 278 CB LYS A 20 2.519 -5.836 -0.616 1.00 0.00 C ATOM 279 CG LYS A 20 2.264 -5.523 -2.091 1.00 0.00 C ATOM 280 CD LYS A 20 2.216 -6.827 -2.890 1.00 0.00 C ATOM 281 CE LYS A 20 0.956 -6.851 -3.759 1.00 0.00 C ATOM 282 NZ LYS A 20 1.456 -6.955 -5.159 1.00 0.00 N ATOM 0 H LYS A 20 3.249 -2.887 -0.954 1.00 0.00 H new ATOM 0 HA LYS A 20 3.689 -4.985 1.023 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.940 -6.836 -0.513 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.579 -5.827 -0.064 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.324 -4.982 -2.201 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.052 -4.876 -2.478 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.104 -6.914 -3.516 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.219 -7.681 -2.212 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.317 -7.696 -3.504 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.362 -5.948 -3.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.649 -6.977 -5.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.056 -6.134 -5.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.012 -7.827 -5.265 1.00 0.00 H new ATOM 296 N CYS A 21 5.668 -5.778 -0.431 1.00 0.00 N ATOM 297 CA CYS A 21 6.992 -5.866 -1.112 1.00 0.00 C ATOM 298 C CYS A 21 6.895 -6.781 -2.335 1.00 0.00 C ATOM 299 O CYS A 21 6.278 -7.828 -2.293 1.00 0.00 O ATOM 300 CB CYS A 21 7.937 -6.463 -0.068 1.00 0.00 C ATOM 301 SG CYS A 21 9.011 -5.160 0.588 1.00 0.00 S ATOM 0 H CYS A 21 5.498 -6.488 0.282 1.00 0.00 H new ATOM 0 HA CYS A 21 7.340 -4.896 -1.467 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.363 -6.918 0.740 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.539 -7.254 -0.516 1.00 0.00 H new ATOM 306 N VAL A 22 7.499 -6.395 -3.425 1.00 0.00 N ATOM 307 CA VAL A 22 7.441 -7.243 -4.651 1.00 0.00 C ATOM 308 C VAL A 22 8.814 -7.856 -4.934 1.00 0.00 C ATOM 309 O VAL A 22 9.529 -7.423 -5.818 1.00 0.00 O ATOM 310 CB VAL A 22 7.040 -6.286 -5.774 1.00 0.00 C ATOM 311 CG1 VAL A 22 6.904 -7.066 -7.083 1.00 0.00 C ATOM 312 CG2 VAL A 22 5.699 -5.634 -5.429 1.00 0.00 C ATOM 0 H VAL A 22 8.030 -5.530 -3.521 1.00 0.00 H new ATOM 0 HA VAL A 22 6.739 -8.070 -4.549 1.00 0.00 H new ATOM 0 HB VAL A 22 7.803 -5.516 -5.887 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.618 -6.385 -7.884 1.00 0.00 H new ATOM 0 HG12 VAL A 22 7.857 -7.535 -7.328 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.140 -7.835 -6.971 1.00 0.00 H new ATOM 0 HG21 VAL A 22 5.410 -4.951 -6.228 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.937 -6.406 -5.318 1.00 0.00 H new ATOM 0 HG23 VAL A 22 5.793 -5.080 -4.495 1.00 0.00 H new ATOM 322 N ARG A 23 9.188 -8.863 -4.194 1.00 0.00 N ATOM 323 CA ARG A 23 10.515 -9.505 -4.423 1.00 0.00 C ATOM 324 C ARG A 23 11.628 -8.454 -4.367 1.00 0.00 C ATOM 325 O ARG A 23 12.420 -8.328 -5.280 1.00 0.00 O ATOM 326 CB ARG A 23 10.421 -10.114 -5.822 1.00 0.00 C ATOM 327 CG ARG A 23 10.252 -11.631 -5.710 1.00 0.00 C ATOM 328 CD ARG A 23 10.333 -12.258 -7.103 1.00 0.00 C ATOM 329 NE ARG A 23 9.304 -11.540 -7.907 1.00 0.00 N ATOM 330 CZ ARG A 23 9.277 -11.671 -9.206 1.00 0.00 C ATOM 331 NH1 ARG A 23 10.152 -12.432 -9.807 1.00 0.00 N ATOM 332 NH2 ARG A 23 8.374 -11.040 -9.905 1.00 0.00 N ATOM 0 H ARG A 23 8.633 -9.270 -3.441 1.00 0.00 H new ATOM 0 HA ARG A 23 10.749 -10.254 -3.667 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.578 -9.683 -6.362 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.319 -9.879 -6.393 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.027 -12.047 -5.067 1.00 0.00 H new ATOM 0 HG3 ARG A 23 9.293 -11.868 -5.248 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.327 -12.136 -7.534 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.130 -13.328 -7.067 1.00 0.00 H new ATOM 0 HE ARG A 23 8.619 -10.945 -7.441 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.859 -12.926 -9.262 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.129 -12.533 -10.822 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.690 -10.445 -9.437 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.352 -11.141 -10.920 1.00 0.00 H new ATOM 346 N GLY A 24 11.695 -7.702 -3.302 1.00 0.00 N ATOM 347 CA GLY A 24 12.758 -6.663 -3.192 1.00 0.00 C ATOM 348 C GLY A 24 12.221 -5.320 -3.687 1.00 0.00 C ATOM 349 O GLY A 24 12.971 -4.401 -3.954 1.00 0.00 O ATOM 0 H GLY A 24 11.061 -7.762 -2.505 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.087 -6.574 -2.157 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.628 -6.956 -3.779 1.00 0.00 H new ATOM 353 N SER A 25 10.927 -5.197 -3.815 1.00 0.00 N ATOM 354 CA SER A 25 10.347 -3.910 -4.295 1.00 0.00 C ATOM 355 C SER A 25 9.268 -3.421 -3.324 1.00 0.00 C ATOM 356 O SER A 25 9.034 -4.017 -2.291 1.00 0.00 O ATOM 357 CB SER A 25 9.736 -4.233 -5.657 1.00 0.00 C ATOM 358 OG SER A 25 10.482 -3.575 -6.675 1.00 0.00 O ATOM 0 H SER A 25 10.248 -5.930 -3.609 1.00 0.00 H new ATOM 0 HA SER A 25 11.095 -3.120 -4.362 1.00 0.00 H new ATOM 0 HB2 SER A 25 9.741 -5.310 -5.825 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.695 -3.911 -5.687 1.00 0.00 H new ATOM 0 HG SER A 25 10.093 -3.782 -7.551 1.00 0.00 H new ATOM 364 N CYS A 26 8.609 -2.341 -3.646 1.00 0.00 N ATOM 365 CA CYS A 26 7.548 -1.818 -2.740 1.00 0.00 C ATOM 366 C CYS A 26 6.392 -1.238 -3.560 1.00 0.00 C ATOM 367 O CYS A 26 6.541 -0.251 -4.252 1.00 0.00 O ATOM 368 CB CYS A 26 8.232 -0.720 -1.923 1.00 0.00 C ATOM 369 SG CYS A 26 6.982 0.266 -1.060 1.00 0.00 S ATOM 0 H CYS A 26 8.760 -1.799 -4.497 1.00 0.00 H new ATOM 0 HA CYS A 26 7.126 -2.596 -2.104 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.920 -1.164 -1.203 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.824 -0.081 -2.578 1.00 0.00 H new ATOM 374 N GLN A 27 5.239 -1.846 -3.486 1.00 0.00 N ATOM 375 CA GLN A 27 4.074 -1.331 -4.259 1.00 0.00 C ATOM 376 C GLN A 27 2.958 -0.897 -3.304 1.00 0.00 C ATOM 377 O GLN A 27 2.891 -1.337 -2.174 1.00 0.00 O ATOM 378 CB GLN A 27 3.616 -2.510 -5.120 1.00 0.00 C ATOM 379 CG GLN A 27 4.476 -2.579 -6.383 1.00 0.00 C ATOM 380 CD GLN A 27 4.295 -1.296 -7.194 1.00 0.00 C ATOM 381 OE1 GLN A 27 5.228 -0.538 -7.373 1.00 0.00 O ATOM 382 NE2 GLN A 27 3.123 -1.017 -7.695 1.00 0.00 N ATOM 0 H GLN A 27 5.054 -2.677 -2.924 1.00 0.00 H new ATOM 0 HA GLN A 27 4.331 -0.462 -4.864 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.700 -3.440 -4.558 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.566 -2.393 -5.387 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.525 -2.708 -6.115 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.192 -3.444 -6.982 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.340 -1.653 -7.545 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.990 -0.163 -8.237 1.00 0.00 H new ATOM 391 N CYS A 28 2.084 -0.037 -3.750 1.00 0.00 N ATOM 392 CA CYS A 28 0.975 0.424 -2.868 1.00 0.00 C ATOM 393 C CYS A 28 -0.376 0.166 -3.543 1.00 0.00 C ATOM 394 O CYS A 28 -0.567 0.465 -4.706 1.00 0.00 O ATOM 395 CB CYS A 28 1.207 1.925 -2.687 1.00 0.00 C ATOM 396 SG CYS A 28 1.864 2.229 -1.031 1.00 0.00 S ATOM 0 H CYS A 28 2.090 0.366 -4.687 1.00 0.00 H new ATOM 0 HA CYS A 28 0.960 -0.102 -1.913 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.904 2.291 -3.441 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.273 2.469 -2.826 1.00 0.00 H new ATOM 401 N ARG A 29 -1.315 -0.389 -2.825 1.00 0.00 N ATOM 402 CA ARG A 29 -2.649 -0.665 -3.429 1.00 0.00 C ATOM 403 C ARG A 29 -3.754 0.018 -2.617 1.00 0.00 C ATOM 404 O ARG A 29 -3.548 0.419 -1.489 1.00 0.00 O ATOM 405 CB ARG A 29 -2.804 -2.186 -3.366 1.00 0.00 C ATOM 406 CG ARG A 29 -1.943 -2.835 -4.451 1.00 0.00 C ATOM 407 CD ARG A 29 -2.834 -3.644 -5.395 1.00 0.00 C ATOM 408 NE ARG A 29 -3.395 -4.736 -4.550 1.00 0.00 N ATOM 409 CZ ARG A 29 -4.093 -5.696 -5.097 1.00 0.00 C ATOM 410 NH1 ARG A 29 -4.303 -5.703 -6.386 1.00 0.00 N ATOM 411 NH2 ARG A 29 -4.583 -6.650 -4.354 1.00 0.00 N ATOM 0 H ARG A 29 -1.216 -0.663 -1.847 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.725 -0.286 -4.448 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.505 -2.552 -2.384 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -3.850 -2.461 -3.504 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.405 -2.069 -5.009 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.194 -3.483 -3.996 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.626 -3.026 -5.818 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.262 -4.046 -6.231 1.00 0.00 H new ATOM 0 HE ARG A 29 -3.234 -4.734 -3.543 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.922 -4.958 -6.969 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -4.848 -6.454 -6.810 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -4.421 -6.646 -3.347 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -5.128 -7.400 -4.780 1.00 0.00 H new ATOM 425 N ARG A 30 -4.922 0.151 -3.181 1.00 0.00 N ATOM 426 CA ARG A 30 -6.037 0.807 -2.439 1.00 0.00 C ATOM 427 C ARG A 30 -7.164 -0.199 -2.184 1.00 0.00 C ATOM 428 O ARG A 30 -7.068 -1.357 -2.539 1.00 0.00 O ATOM 429 CB ARG A 30 -6.517 1.933 -3.355 1.00 0.00 C ATOM 430 CG ARG A 30 -6.334 3.279 -2.648 1.00 0.00 C ATOM 431 CD ARG A 30 -7.564 4.155 -2.892 1.00 0.00 C ATOM 432 NE ARG A 30 -7.692 4.988 -1.665 1.00 0.00 N ATOM 433 CZ ARG A 30 -8.630 5.895 -1.579 1.00 0.00 C ATOM 434 NH1 ARG A 30 -9.459 6.077 -2.571 1.00 0.00 N ATOM 435 NH2 ARG A 30 -8.738 6.619 -0.498 1.00 0.00 N ATOM 0 H ARG A 30 -5.154 -0.165 -4.123 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.721 1.184 -1.466 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.955 1.921 -4.289 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.566 1.785 -3.612 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.191 3.124 -1.579 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.439 3.778 -3.020 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.437 4.776 -3.779 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.455 3.548 -3.052 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.045 4.851 -0.888 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.376 5.511 -3.416 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.190 6.785 -2.502 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.091 6.477 0.278 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.469 7.327 -0.429 1.00 0.00 H new ATOM 449 N THR A 31 -8.231 0.234 -1.567 1.00 0.00 N ATOM 450 CA THR A 31 -9.359 -0.701 -1.289 1.00 0.00 C ATOM 451 C THR A 31 -10.610 -0.264 -2.056 1.00 0.00 C ATOM 452 O THR A 31 -10.981 0.893 -2.053 1.00 0.00 O ATOM 453 CB THR A 31 -9.595 -0.602 0.220 1.00 0.00 C ATOM 454 OG1 THR A 31 -10.090 0.692 0.535 1.00 0.00 O ATOM 455 CG2 THR A 31 -8.281 -0.841 0.961 1.00 0.00 C ATOM 0 H THR A 31 -8.370 1.192 -1.244 1.00 0.00 H new ATOM 0 HA THR A 31 -9.135 -1.721 -1.601 1.00 0.00 H new ATOM 0 HB THR A 31 -10.322 -1.355 0.525 1.00 0.00 H new ATOM 0 HG1 THR A 31 -10.470 1.102 -0.270 1.00 0.00 H new ATOM 0 HG21 THR A 31 -8.451 -0.770 2.035 1.00 0.00 H new ATOM 0 HG22 THR A 31 -7.902 -1.834 0.718 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.551 -0.090 0.659 1.00 0.00 H new ATOM 463 N SER A 32 -11.264 -1.183 -2.715 1.00 0.00 N ATOM 464 CA SER A 32 -12.491 -0.820 -3.479 1.00 0.00 C ATOM 465 C SER A 32 -13.609 -1.827 -3.193 1.00 0.00 C ATOM 466 O SER A 32 -14.452 -1.610 -2.347 1.00 0.00 O ATOM 467 CB SER A 32 -12.076 -0.885 -4.948 1.00 0.00 C ATOM 468 OG SER A 32 -13.204 -1.238 -5.740 1.00 0.00 O ATOM 0 H SER A 32 -11.001 -2.168 -2.757 1.00 0.00 H new ATOM 0 HA SER A 32 -12.872 0.164 -3.206 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.679 0.078 -5.269 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.280 -1.618 -5.081 1.00 0.00 H new ATOM 0 HG SER A 32 -12.941 -1.279 -6.683 1.00 0.00 H new ATOM 474 N GLY A 33 -13.620 -2.929 -3.892 1.00 0.00 N ATOM 475 CA GLY A 33 -14.682 -3.949 -3.660 1.00 0.00 C ATOM 476 C GLY A 33 -14.465 -5.137 -4.597 1.00 0.00 C ATOM 477 O GLY A 33 -14.382 -4.915 -5.793 1.00 0.00 O ATOM 478 OXT GLY A 33 -14.385 -6.250 -4.102 1.00 0.00 O ATOM 0 H GLY A 33 -12.940 -3.167 -4.614 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -14.660 -4.282 -2.622 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.665 -3.511 -3.833 1.00 0.00 H new TER 482 GLY A 33