USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 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 :FLIP amide:sc= -3.36! C(o=-7!,f=-2.5!) USER MOD Set 1.2: A 31 THR OG1 : rot -86:sc= 0.911 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0172 X(o=-0.017,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -125:sc=-0.00636 (180deg=-0.3) 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= -0.0273 K(o=-0.027,f=-1.6!) USER MOD Single : A 32 SER OG : rot 180:sc= -0.0119 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.172 -5.017 -0.798 1.00 0.00 N ATOM 2 CA ALA A 1 15.310 -5.491 0.323 1.00 0.00 C ATOM 3 C ALA A 1 14.299 -4.407 0.707 1.00 0.00 C ATOM 4 O ALA A 1 14.625 -3.453 1.384 1.00 0.00 O ATOM 5 CB ALA A 1 16.274 -5.760 1.478 1.00 0.00 C ATOM 0 H1 ALA A 1 16.854 -5.761 -1.050 1.00 0.00 H new ATOM 0 H2 ALA A 1 15.579 -4.797 -1.623 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.685 -4.162 -0.503 1.00 0.00 H new ATOM 0 HA ALA A 1 14.737 -6.379 0.057 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.715 -6.114 2.344 1.00 0.00 H new ATOM 0 HB2 ALA A 1 16.997 -6.519 1.179 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.799 -4.840 1.736 1.00 0.00 H new ATOM 13 N CYS A 2 13.076 -4.545 0.276 1.00 0.00 N ATOM 14 CA CYS A 2 12.045 -3.522 0.614 1.00 0.00 C ATOM 15 C CYS A 2 11.625 -3.654 2.080 1.00 0.00 C ATOM 16 O CYS A 2 11.739 -4.707 2.677 1.00 0.00 O ATOM 17 CB CYS A 2 10.866 -3.829 -0.310 1.00 0.00 C ATOM 18 SG CYS A 2 10.343 -5.546 -0.072 1.00 0.00 S ATOM 0 H CYS A 2 12.745 -5.322 -0.296 1.00 0.00 H new ATOM 0 HA CYS A 2 12.415 -2.505 0.482 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.038 -3.153 -0.097 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.152 -3.666 -1.349 1.00 0.00 H new ATOM 23 N ASN A 3 11.140 -2.594 2.667 1.00 0.00 N ATOM 24 CA ASN A 3 10.712 -2.659 4.094 1.00 0.00 C ATOM 25 C ASN A 3 9.193 -2.497 4.199 1.00 0.00 C ATOM 26 O ASN A 3 8.654 -1.434 3.962 1.00 0.00 O ATOM 27 CB ASN A 3 11.424 -1.489 4.775 1.00 0.00 C ATOM 28 CG ASN A 3 12.283 -2.015 5.926 1.00 0.00 C ATOM 29 OD1 ASN A 3 13.481 -1.817 5.944 1.00 0.00 O ATOM 30 ND2 ASN A 3 11.717 -2.682 6.894 1.00 0.00 N ATOM 0 H ASN A 3 11.021 -1.685 2.220 1.00 0.00 H new ATOM 0 HA ASN A 3 10.962 -3.614 4.557 1.00 0.00 H new ATOM 0 HB2 ASN A 3 12.047 -0.960 4.054 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.693 -0.773 5.150 1.00 0.00 H new ATOM 0 HD21 ASN A 3 12.281 -3.037 7.666 1.00 0.00 H new ATOM 0 HD22 ASN A 3 10.711 -2.848 6.879 1.00 0.00 H new ATOM 37 N ASP A 4 8.500 -3.544 4.553 1.00 0.00 N ATOM 38 CA ASP A 4 7.015 -3.454 4.672 1.00 0.00 C ATOM 39 C ASP A 4 6.623 -2.257 5.542 1.00 0.00 C ATOM 40 O ASP A 4 5.623 -1.607 5.304 1.00 0.00 O ATOM 41 CB ASP A 4 6.594 -4.763 5.340 1.00 0.00 C ATOM 42 CG ASP A 4 7.119 -5.946 4.522 1.00 0.00 C ATOM 43 OD1 ASP A 4 8.305 -5.958 4.232 1.00 0.00 O ATOM 44 OD2 ASP A 4 6.328 -6.817 4.201 1.00 0.00 O ATOM 0 H ASP A 4 8.897 -4.459 4.765 1.00 0.00 H new ATOM 0 HA ASP A 4 6.531 -3.313 3.706 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.986 -4.807 6.356 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.508 -4.812 5.415 1.00 0.00 H new ATOM 49 N ARG A 5 7.398 -1.961 6.550 1.00 0.00 N ATOM 50 CA ARG A 5 7.062 -0.805 7.431 1.00 0.00 C ATOM 51 C ARG A 5 7.081 0.497 6.625 1.00 0.00 C ATOM 52 O ARG A 5 6.159 1.289 6.686 1.00 0.00 O ATOM 53 CB ARG A 5 8.155 -0.790 8.501 1.00 0.00 C ATOM 54 CG ARG A 5 7.513 -0.865 9.888 1.00 0.00 C ATOM 55 CD ARG A 5 7.577 -2.305 10.403 1.00 0.00 C ATOM 56 NE ARG A 5 7.911 -2.182 11.850 1.00 0.00 N ATOM 57 CZ ARG A 5 7.933 -3.243 12.612 1.00 0.00 C ATOM 58 NH1 ARG A 5 7.662 -4.417 12.109 1.00 0.00 N ATOM 59 NH2 ARG A 5 8.228 -3.129 13.878 1.00 0.00 N ATOM 0 H ARG A 5 8.247 -2.468 6.801 1.00 0.00 H new ATOM 0 HA ARG A 5 6.067 -0.894 7.867 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.832 -1.632 8.356 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.752 0.118 8.414 1.00 0.00 H new ATOM 0 HG2 ARG A 5 8.031 -0.198 10.577 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.477 -0.531 9.839 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.626 -2.818 10.260 1.00 0.00 H new ATOM 0 HD3 ARG A 5 8.334 -2.881 9.871 1.00 0.00 H new ATOM 0 HE ARG A 5 8.123 -1.267 12.247 1.00 0.00 H new ATOM 0 HH11 ARG A 5 7.433 -4.507 11.119 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.680 -5.244 12.706 1.00 0.00 H new ATOM 0 HH21 ARG A 5 8.441 -2.212 14.271 1.00 0.00 H new ATOM 0 HH22 ARG A 5 8.246 -3.957 14.474 1.00 0.00 H new ATOM 73 N ASP A 6 8.121 0.724 5.871 1.00 0.00 N ATOM 74 CA ASP A 6 8.193 1.975 5.061 1.00 0.00 C ATOM 75 C ASP A 6 7.343 1.830 3.798 1.00 0.00 C ATOM 76 O ASP A 6 7.154 2.771 3.052 1.00 0.00 O ATOM 77 CB ASP A 6 9.672 2.128 4.701 1.00 0.00 C ATOM 78 CG ASP A 6 10.282 3.266 5.523 1.00 0.00 C ATOM 79 OD1 ASP A 6 10.029 4.412 5.190 1.00 0.00 O ATOM 80 OD2 ASP A 6 10.989 2.970 6.473 1.00 0.00 O ATOM 0 H ASP A 6 8.923 0.100 5.780 1.00 0.00 H new ATOM 0 HA ASP A 6 7.815 2.843 5.601 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.204 1.197 4.898 1.00 0.00 H new ATOM 0 HB3 ASP A 6 9.779 2.336 3.636 1.00 0.00 H new ATOM 85 N CYS A 7 6.823 0.658 3.554 1.00 0.00 N ATOM 86 CA CYS A 7 5.979 0.452 2.346 1.00 0.00 C ATOM 87 C CYS A 7 4.515 0.746 2.677 1.00 0.00 C ATOM 88 O CYS A 7 3.797 1.342 1.898 1.00 0.00 O ATOM 89 CB CYS A 7 6.163 -1.021 1.985 1.00 0.00 C ATOM 90 SG CYS A 7 7.836 -1.282 1.348 1.00 0.00 S ATOM 0 H CYS A 7 6.947 -0.167 4.141 1.00 0.00 H new ATOM 0 HA CYS A 7 6.259 1.110 1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.995 -1.645 2.863 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.427 -1.318 1.237 1.00 0.00 H new ATOM 95 N SER A 8 4.068 0.335 3.833 1.00 0.00 N ATOM 96 CA SER A 8 2.654 0.594 4.222 1.00 0.00 C ATOM 97 C SER A 8 2.490 2.048 4.669 1.00 0.00 C ATOM 98 O SER A 8 1.503 2.691 4.373 1.00 0.00 O ATOM 99 CB SER A 8 2.383 -0.359 5.384 1.00 0.00 C ATOM 100 OG SER A 8 0.982 -0.431 5.616 1.00 0.00 O ATOM 0 H SER A 8 4.622 -0.169 4.525 1.00 0.00 H new ATOM 0 HA SER A 8 1.961 0.435 3.396 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.777 -1.350 5.156 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.894 -0.011 6.282 1.00 0.00 H new ATOM 0 HG SER A 8 0.805 -1.043 6.360 1.00 0.00 H new ATOM 106 N LEU A 9 3.451 2.570 5.380 1.00 0.00 N ATOM 107 CA LEU A 9 3.352 3.984 5.844 1.00 0.00 C ATOM 108 C LEU A 9 3.555 4.939 4.665 1.00 0.00 C ATOM 109 O LEU A 9 2.904 5.958 4.559 1.00 0.00 O ATOM 110 CB LEU A 9 4.476 4.145 6.867 1.00 0.00 C ATOM 111 CG LEU A 9 4.129 3.363 8.135 1.00 0.00 C ATOM 112 CD1 LEU A 9 5.416 2.924 8.833 1.00 0.00 C ATOM 113 CD2 LEU A 9 3.317 4.255 9.076 1.00 0.00 C ATOM 0 H LEU A 9 4.300 2.080 5.660 1.00 0.00 H new ATOM 0 HA LEU A 9 2.377 4.212 6.274 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.416 3.783 6.450 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.617 5.199 7.105 1.00 0.00 H new ATOM 0 HG LEU A 9 3.542 2.483 7.870 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.168 2.367 9.736 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.995 2.289 8.163 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.004 3.803 9.098 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.069 3.699 9.980 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.904 5.135 9.340 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.399 4.568 8.579 1.00 0.00 H new ATOM 125 N ASP A 10 4.457 4.615 3.778 1.00 0.00 N ATOM 126 CA ASP A 10 4.700 5.501 2.604 1.00 0.00 C ATOM 127 C ASP A 10 3.499 5.457 1.658 1.00 0.00 C ATOM 128 O ASP A 10 3.054 6.470 1.155 1.00 0.00 O ATOM 129 CB ASP A 10 5.942 4.926 1.925 1.00 0.00 C ATOM 130 CG ASP A 10 6.398 5.873 0.812 1.00 0.00 C ATOM 131 OD1 ASP A 10 5.736 5.913 -0.212 1.00 0.00 O ATOM 132 OD2 ASP A 10 7.402 6.540 1.004 1.00 0.00 O ATOM 0 H ASP A 10 5.035 3.776 3.816 1.00 0.00 H new ATOM 0 HA ASP A 10 4.841 6.543 2.891 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.741 4.794 2.655 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.721 3.942 1.512 1.00 0.00 H new ATOM 137 N CYS A 11 2.969 4.290 1.414 1.00 0.00 N ATOM 138 CA CYS A 11 1.795 4.184 0.504 1.00 0.00 C ATOM 139 C CYS A 11 0.589 4.881 1.134 1.00 0.00 C ATOM 140 O CYS A 11 -0.164 5.565 0.470 1.00 0.00 O ATOM 141 CB CYS A 11 1.538 2.684 0.358 1.00 0.00 C ATOM 142 SG CYS A 11 2.772 1.965 -0.752 1.00 0.00 S ATOM 0 H CYS A 11 3.298 3.407 1.805 1.00 0.00 H new ATOM 0 HA CYS A 11 1.971 4.657 -0.462 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.585 2.200 1.333 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.536 2.513 -0.035 1.00 0.00 H new ATOM 147 N ILE A 12 0.407 4.722 2.417 1.00 0.00 N ATOM 148 CA ILE A 12 -0.743 5.387 3.090 1.00 0.00 C ATOM 149 C ILE A 12 -0.581 6.906 2.996 1.00 0.00 C ATOM 150 O ILE A 12 -1.545 7.642 2.912 1.00 0.00 O ATOM 151 CB ILE A 12 -0.676 4.923 4.546 1.00 0.00 C ATOM 152 CG1 ILE A 12 -1.231 3.500 4.649 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.510 5.859 5.424 1.00 0.00 C ATOM 154 CD1 ILE A 12 -1.065 2.989 6.082 1.00 0.00 C ATOM 0 H ILE A 12 1.004 4.162 3.026 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.701 5.135 2.634 1.00 0.00 H new ATOM 0 HB ILE A 12 0.360 4.939 4.885 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -2.284 3.488 4.367 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.707 2.843 3.955 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.460 5.526 6.461 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.118 6.873 5.350 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.547 5.845 5.088 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.460 1.976 6.155 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.008 2.986 6.347 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.609 3.641 6.766 1.00 0.00 H new ATOM 166 N MET A 13 0.636 7.378 2.999 1.00 0.00 N ATOM 167 CA MET A 13 0.867 8.847 2.899 1.00 0.00 C ATOM 168 C MET A 13 0.392 9.352 1.535 1.00 0.00 C ATOM 169 O MET A 13 -0.274 10.363 1.433 1.00 0.00 O ATOM 170 CB MET A 13 2.379 9.023 3.042 1.00 0.00 C ATOM 171 CG MET A 13 2.695 10.489 3.350 1.00 0.00 C ATOM 172 SD MET A 13 3.190 10.646 5.083 1.00 0.00 S ATOM 173 CE MET A 13 3.980 12.268 4.946 1.00 0.00 C ATOM 0 H MET A 13 1.480 6.810 3.066 1.00 0.00 H new ATOM 0 HA MET A 13 0.323 9.409 3.658 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.757 8.383 3.840 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.880 8.717 2.124 1.00 0.00 H new ATOM 0 HG2 MET A 13 3.493 10.845 2.699 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.821 11.110 3.152 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.366 12.568 5.920 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.801 12.213 4.232 1.00 0.00 H new ATOM 0 HE3 MET A 13 3.249 13.001 4.604 1.00 0.00 H new ATOM 183 N LYS A 14 0.727 8.650 0.485 1.00 0.00 N ATOM 184 CA LYS A 14 0.287 9.086 -0.871 1.00 0.00 C ATOM 185 C LYS A 14 -1.240 9.186 -0.915 1.00 0.00 C ATOM 186 O LYS A 14 -1.808 9.807 -1.792 1.00 0.00 O ATOM 187 CB LYS A 14 0.777 7.992 -1.824 1.00 0.00 C ATOM 188 CG LYS A 14 2.272 7.739 -1.613 1.00 0.00 C ATOM 189 CD LYS A 14 3.014 9.073 -1.507 1.00 0.00 C ATOM 190 CE LYS A 14 2.700 9.932 -2.734 1.00 0.00 C ATOM 191 NZ LYS A 14 3.459 9.299 -3.849 1.00 0.00 N ATOM 0 H LYS A 14 1.285 7.796 0.508 1.00 0.00 H new ATOM 0 HA LYS A 14 0.684 10.065 -1.140 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.217 7.073 -1.653 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.593 8.289 -2.856 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.427 7.153 -0.707 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.672 7.155 -2.442 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.716 9.596 -0.598 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.088 8.899 -1.437 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.630 9.947 -2.943 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.010 10.966 -2.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.072 10.009 -4.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.043 8.524 -3.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.792 8.922 -4.553 1.00 0.00 H new ATOM 205 N GLY A 15 -1.906 8.573 0.024 1.00 0.00 N ATOM 206 CA GLY A 15 -3.396 8.623 0.039 1.00 0.00 C ATOM 207 C GLY A 15 -3.950 7.261 -0.384 1.00 0.00 C ATOM 208 O GLY A 15 -4.916 7.175 -1.116 1.00 0.00 O ATOM 0 H GLY A 15 -1.483 8.039 0.783 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.753 8.880 1.036 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.752 9.400 -0.637 1.00 0.00 H new ATOM 212 N TYR A 16 -3.343 6.198 0.066 1.00 0.00 N ATOM 213 CA TYR A 16 -3.830 4.842 -0.314 1.00 0.00 C ATOM 214 C TYR A 16 -4.188 4.034 0.935 1.00 0.00 C ATOM 215 O TYR A 16 -4.315 4.570 2.019 1.00 0.00 O ATOM 216 CB TYR A 16 -2.654 4.198 -1.047 1.00 0.00 C ATOM 217 CG TYR A 16 -2.737 4.523 -2.517 1.00 0.00 C ATOM 218 CD1 TYR A 16 -3.658 3.853 -3.330 1.00 0.00 C ATOM 219 CD2 TYR A 16 -1.893 5.494 -3.069 1.00 0.00 C ATOM 220 CE1 TYR A 16 -3.735 4.155 -4.696 1.00 0.00 C ATOM 221 CE2 TYR A 16 -1.970 5.796 -4.433 1.00 0.00 C ATOM 222 CZ TYR A 16 -2.892 5.126 -5.247 1.00 0.00 C ATOM 223 OH TYR A 16 -2.968 5.423 -6.592 1.00 0.00 O ATOM 0 H TYR A 16 -2.530 6.210 0.681 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.728 4.883 -0.930 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.712 4.562 -0.636 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.669 3.118 -0.901 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.309 3.104 -2.905 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.182 6.010 -2.441 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -4.445 3.638 -5.324 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.319 6.545 -4.858 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.314 6.120 -6.811 1.00 0.00 H new ATOM 233 N ASN A 17 -4.351 2.747 0.791 1.00 0.00 N ATOM 234 CA ASN A 17 -4.699 1.900 1.969 1.00 0.00 C ATOM 235 C ASN A 17 -3.439 1.231 2.529 1.00 0.00 C ATOM 236 O ASN A 17 -3.138 1.336 3.701 1.00 0.00 O ATOM 237 CB ASN A 17 -5.673 0.853 1.428 1.00 0.00 C ATOM 238 CG ASN A 17 -7.110 1.335 1.636 1.00 0.00 C ATOM 239 OD1 ASN A 17 -7.771 1.829 0.627 1.00 0.00 O flip ATOM 240 ND2 ASN A 17 -7.635 1.263 2.730 1.00 0.00 N flip ATOM 0 H ASN A 17 -4.258 2.245 -0.092 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.136 2.479 2.782 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.486 0.681 0.368 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.520 -0.098 1.937 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.118 0.876 3.519 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.593 1.589 2.858 1.00 0.00 H new ATOM 247 N PHE A 18 -2.700 0.545 1.700 1.00 0.00 N ATOM 248 CA PHE A 18 -1.460 -0.126 2.185 1.00 0.00 C ATOM 249 C PHE A 18 -0.540 -0.457 1.006 1.00 0.00 C ATOM 250 O PHE A 18 -0.772 -0.039 -0.111 1.00 0.00 O ATOM 251 CB PHE A 18 -1.940 -1.408 2.867 1.00 0.00 C ATOM 252 CG PHE A 18 -2.942 -2.106 1.979 1.00 0.00 C ATOM 253 CD1 PHE A 18 -2.505 -2.810 0.851 1.00 0.00 C ATOM 254 CD2 PHE A 18 -4.307 -2.051 2.285 1.00 0.00 C ATOM 255 CE1 PHE A 18 -3.433 -3.458 0.027 1.00 0.00 C ATOM 256 CE2 PHE A 18 -5.235 -2.699 1.461 1.00 0.00 C ATOM 257 CZ PHE A 18 -4.798 -3.402 0.332 1.00 0.00 C ATOM 0 H PHE A 18 -2.901 0.420 0.708 1.00 0.00 H new ATOM 0 HA PHE A 18 -0.889 0.507 2.865 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.094 -2.066 3.065 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.393 -1.173 3.830 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.452 -2.853 0.616 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.644 -1.509 3.156 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.096 -4.001 -0.844 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.288 -2.657 1.696 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.514 -3.901 -0.304 1.00 0.00 H new ATOM 267 N GLY A 19 0.503 -1.204 1.246 1.00 0.00 N ATOM 268 CA GLY A 19 1.436 -1.561 0.139 1.00 0.00 C ATOM 269 C GLY A 19 1.888 -3.014 0.296 1.00 0.00 C ATOM 270 O GLY A 19 1.481 -3.703 1.210 1.00 0.00 O ATOM 0 H GLY A 19 0.750 -1.583 2.160 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.943 -1.425 -0.824 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.301 -0.897 0.151 1.00 0.00 H new ATOM 274 N LYS A 20 2.725 -3.486 -0.587 1.00 0.00 N ATOM 275 CA LYS A 20 3.200 -4.896 -0.483 1.00 0.00 C ATOM 276 C LYS A 20 4.618 -5.024 -1.046 1.00 0.00 C ATOM 277 O LYS A 20 5.017 -4.286 -1.925 1.00 0.00 O ATOM 278 CB LYS A 20 2.214 -5.709 -1.324 1.00 0.00 C ATOM 279 CG LYS A 20 1.415 -6.644 -0.415 1.00 0.00 C ATOM 280 CD LYS A 20 2.182 -7.956 -0.230 1.00 0.00 C ATOM 281 CE LYS A 20 1.774 -8.946 -1.323 1.00 0.00 C ATOM 282 NZ LYS A 20 2.497 -10.206 -0.989 1.00 0.00 N ATOM 0 H LYS A 20 3.100 -2.958 -1.375 1.00 0.00 H new ATOM 0 HA LYS A 20 3.239 -5.242 0.550 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.539 -5.041 -1.859 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.752 -6.287 -2.075 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.245 -6.171 0.552 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.435 -6.842 -0.850 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.255 -7.771 -0.275 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.972 -8.377 0.753 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.695 -9.101 -1.333 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.053 -8.580 -2.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.268 -10.935 -1.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.522 -10.030 -0.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.206 -10.534 -0.046 1.00 0.00 H new ATOM 296 N CYS A 21 5.383 -5.959 -0.547 1.00 0.00 N ATOM 297 CA CYS A 21 6.775 -6.134 -1.053 1.00 0.00 C ATOM 298 C CYS A 21 6.792 -7.115 -2.229 1.00 0.00 C ATOM 299 O CYS A 21 6.208 -8.178 -2.169 1.00 0.00 O ATOM 300 CB CYS A 21 7.559 -6.703 0.129 1.00 0.00 C ATOM 301 SG CYS A 21 8.565 -5.396 0.873 1.00 0.00 S ATOM 0 H CYS A 21 5.104 -6.608 0.188 1.00 0.00 H new ATOM 0 HA CYS A 21 7.203 -5.198 -1.413 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.873 -7.114 0.870 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.197 -7.522 -0.204 1.00 0.00 H new ATOM 306 N VAL A 22 7.457 -6.767 -3.296 1.00 0.00 N ATOM 307 CA VAL A 22 7.507 -7.682 -4.472 1.00 0.00 C ATOM 308 C VAL A 22 8.931 -7.751 -5.032 1.00 0.00 C ATOM 309 O VAL A 22 9.370 -6.872 -5.745 1.00 0.00 O ATOM 310 CB VAL A 22 6.559 -7.064 -5.498 1.00 0.00 C ATOM 311 CG1 VAL A 22 6.601 -7.881 -6.789 1.00 0.00 C ATOM 312 CG2 VAL A 22 5.134 -7.066 -4.940 1.00 0.00 C ATOM 0 H VAL A 22 7.967 -5.890 -3.405 1.00 0.00 H new ATOM 0 HA VAL A 22 7.219 -8.701 -4.212 1.00 0.00 H new ATOM 0 HB VAL A 22 6.867 -6.040 -5.707 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.924 -7.440 -7.521 1.00 0.00 H new ATOM 0 HG12 VAL A 22 7.616 -7.881 -7.187 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.293 -8.906 -6.581 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.456 -6.625 -5.671 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.826 -8.091 -4.732 1.00 0.00 H new ATOM 0 HG23 VAL A 22 5.103 -6.483 -4.019 1.00 0.00 H new ATOM 322 N ARG A 23 9.652 -8.791 -4.718 1.00 0.00 N ATOM 323 CA ARG A 23 11.045 -8.916 -5.236 1.00 0.00 C ATOM 324 C ARG A 23 11.836 -7.636 -4.956 1.00 0.00 C ATOM 325 O ARG A 23 12.003 -6.797 -5.818 1.00 0.00 O ATOM 326 CB ARG A 23 10.887 -9.129 -6.743 1.00 0.00 C ATOM 327 CG ARG A 23 11.855 -10.218 -7.209 1.00 0.00 C ATOM 328 CD ARG A 23 11.469 -11.554 -6.571 1.00 0.00 C ATOM 329 NE ARG A 23 11.158 -12.451 -7.717 1.00 0.00 N ATOM 330 CZ ARG A 23 12.125 -12.980 -8.419 1.00 0.00 C ATOM 331 NH1 ARG A 23 13.371 -12.719 -8.122 1.00 0.00 N ATOM 332 NH2 ARG A 23 11.849 -13.769 -9.419 1.00 0.00 N ATOM 0 H ARG A 23 9.338 -9.560 -4.126 1.00 0.00 H new ATOM 0 HA ARG A 23 11.589 -9.732 -4.761 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.861 -9.416 -6.975 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.086 -8.199 -7.275 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.829 -10.301 -8.296 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.876 -9.953 -6.934 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.284 -11.953 -5.967 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.608 -11.443 -5.912 1.00 0.00 H new ATOM 0 HE ARG A 23 10.187 -12.654 -7.955 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.590 -12.101 -7.341 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.124 -13.133 -8.672 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.878 -13.974 -9.654 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.604 -14.182 -9.967 1.00 0.00 H new ATOM 346 N GLY A 24 12.326 -7.480 -3.756 1.00 0.00 N ATOM 347 CA GLY A 24 13.108 -6.256 -3.423 1.00 0.00 C ATOM 348 C GLY A 24 12.355 -5.015 -3.908 1.00 0.00 C ATOM 349 O GLY A 24 12.939 -3.975 -4.141 1.00 0.00 O ATOM 0 H GLY A 24 12.218 -8.147 -2.992 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.270 -6.198 -2.347 1.00 0.00 H new ATOM 0 HA3 GLY A 24 14.091 -6.303 -3.891 1.00 0.00 H new ATOM 353 N SER A 25 11.063 -5.114 -4.061 1.00 0.00 N ATOM 354 CA SER A 25 10.275 -3.936 -4.531 1.00 0.00 C ATOM 355 C SER A 25 9.115 -3.661 -3.571 1.00 0.00 C ATOM 356 O SER A 25 8.863 -4.418 -2.654 1.00 0.00 O ATOM 357 CB SER A 25 9.750 -4.333 -5.909 1.00 0.00 C ATOM 358 OG SER A 25 9.600 -3.167 -6.708 1.00 0.00 O ATOM 0 H SER A 25 10.518 -5.958 -3.882 1.00 0.00 H new ATOM 0 HA SER A 25 10.875 -3.027 -4.572 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.439 -5.029 -6.387 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.794 -4.847 -5.812 1.00 0.00 H new ATOM 0 HG SER A 25 9.265 -3.418 -7.594 1.00 0.00 H new ATOM 364 N CYS A 26 8.406 -2.585 -3.774 1.00 0.00 N ATOM 365 CA CYS A 26 7.262 -2.267 -2.871 1.00 0.00 C ATOM 366 C CYS A 26 6.282 -1.319 -3.568 1.00 0.00 C ATOM 367 O CYS A 26 6.646 -0.246 -4.007 1.00 0.00 O ATOM 368 CB CYS A 26 7.897 -1.586 -1.658 1.00 0.00 C ATOM 369 SG CYS A 26 7.587 -2.580 -0.178 1.00 0.00 S ATOM 0 H CYS A 26 8.568 -1.913 -4.524 1.00 0.00 H new ATOM 0 HA CYS A 26 6.696 -3.156 -2.592 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.970 -1.470 -1.813 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.483 -0.586 -1.531 1.00 0.00 H new ATOM 374 N GLN A 27 5.039 -1.705 -3.669 1.00 0.00 N ATOM 375 CA GLN A 27 4.037 -0.826 -4.334 1.00 0.00 C ATOM 376 C GLN A 27 2.910 -0.472 -3.360 1.00 0.00 C ATOM 377 O GLN A 27 2.952 -0.818 -2.195 1.00 0.00 O ATOM 378 CB GLN A 27 3.495 -1.654 -5.499 1.00 0.00 C ATOM 379 CG GLN A 27 4.616 -1.915 -6.507 1.00 0.00 C ATOM 380 CD GLN A 27 4.650 -0.787 -7.538 1.00 0.00 C ATOM 381 OE1 GLN A 27 4.083 0.267 -7.325 1.00 0.00 O ATOM 382 NE2 GLN A 27 5.295 -0.963 -8.659 1.00 0.00 N ATOM 0 H GLN A 27 4.675 -2.591 -3.319 1.00 0.00 H new ATOM 0 HA GLN A 27 4.474 0.115 -4.669 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.095 -2.599 -5.132 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.673 -1.126 -5.982 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.574 -1.980 -5.992 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.456 -2.872 -7.004 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.772 -1.847 -8.840 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.323 -0.217 -9.354 1.00 0.00 H new ATOM 391 N CYS A 28 1.902 0.214 -3.826 1.00 0.00 N ATOM 392 CA CYS A 28 0.773 0.588 -2.927 1.00 0.00 C ATOM 393 C CYS A 28 -0.537 -0.007 -3.451 1.00 0.00 C ATOM 394 O CYS A 28 -0.747 -0.120 -4.642 1.00 0.00 O ATOM 395 CB CYS A 28 0.723 2.115 -2.971 1.00 0.00 C ATOM 396 SG CYS A 28 2.352 2.783 -2.551 1.00 0.00 S ATOM 0 H CYS A 28 1.811 0.532 -4.791 1.00 0.00 H new ATOM 0 HA CYS A 28 0.909 0.213 -1.913 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.425 2.451 -3.964 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.026 2.486 -2.271 1.00 0.00 H new ATOM 401 N ARG A 29 -1.421 -0.389 -2.570 1.00 0.00 N ATOM 402 CA ARG A 29 -2.715 -0.978 -3.019 1.00 0.00 C ATOM 403 C ARG A 29 -3.886 -0.234 -2.371 1.00 0.00 C ATOM 404 O ARG A 29 -3.717 0.504 -1.421 1.00 0.00 O ATOM 405 CB ARG A 29 -2.675 -2.431 -2.547 1.00 0.00 C ATOM 406 CG ARG A 29 -2.167 -3.323 -3.682 1.00 0.00 C ATOM 407 CD ARG A 29 -3.209 -3.369 -4.803 1.00 0.00 C ATOM 408 NE ARG A 29 -2.545 -2.729 -5.972 1.00 0.00 N ATOM 409 CZ ARG A 29 -1.534 -3.314 -6.556 1.00 0.00 C ATOM 410 NH1 ARG A 29 -1.097 -4.463 -6.117 1.00 0.00 N ATOM 411 NH2 ARG A 29 -0.959 -2.750 -7.583 1.00 0.00 N ATOM 0 H ARG A 29 -1.303 -0.319 -1.559 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.850 -0.905 -4.098 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.024 -2.524 -1.678 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -3.670 -2.751 -2.236 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.222 -2.938 -4.065 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.974 -4.329 -3.309 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.502 -4.395 -5.028 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.115 -2.833 -4.522 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.881 -1.830 -6.318 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.545 -4.907 -5.315 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -0.307 -4.917 -6.576 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.299 -1.853 -7.929 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.169 -3.206 -8.040 1.00 0.00 H new ATOM 425 N ARG A 30 -5.074 -0.422 -2.880 1.00 0.00 N ATOM 426 CA ARG A 30 -6.255 0.276 -2.292 1.00 0.00 C ATOM 427 C ARG A 30 -7.195 -0.737 -1.634 1.00 0.00 C ATOM 428 O ARG A 30 -6.794 -1.822 -1.265 1.00 0.00 O ATOM 429 CB ARG A 30 -6.943 0.954 -3.477 1.00 0.00 C ATOM 430 CG ARG A 30 -7.102 2.448 -3.189 1.00 0.00 C ATOM 431 CD ARG A 30 -8.468 2.922 -3.690 1.00 0.00 C ATOM 432 NE ARG A 30 -8.445 4.402 -3.527 1.00 0.00 N ATOM 433 CZ ARG A 30 -7.798 5.147 -4.385 1.00 0.00 C ATOM 434 NH1 ARG A 30 -7.167 4.596 -5.387 1.00 0.00 N ATOM 435 NH2 ARG A 30 -7.783 6.444 -4.239 1.00 0.00 N ATOM 0 H ARG A 30 -5.278 -1.027 -3.675 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.970 0.992 -1.521 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.356 0.808 -4.384 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.919 0.501 -3.652 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.010 2.635 -2.119 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.308 3.010 -3.680 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.625 2.642 -4.732 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.277 2.474 -3.114 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.935 4.836 -2.744 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.178 3.583 -5.502 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.663 5.179 -6.055 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.275 6.875 -3.457 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.279 7.027 -4.907 1.00 0.00 H new ATOM 449 N THR A 31 -8.443 -0.390 -1.485 1.00 0.00 N ATOM 450 CA THR A 31 -9.409 -1.332 -0.851 1.00 0.00 C ATOM 451 C THR A 31 -10.470 -1.766 -1.867 1.00 0.00 C ATOM 452 O THR A 31 -10.403 -1.426 -3.033 1.00 0.00 O ATOM 453 CB THR A 31 -10.051 -0.535 0.286 1.00 0.00 C ATOM 454 OG1 THR A 31 -9.948 0.854 0.004 1.00 0.00 O ATOM 455 CG2 THR A 31 -9.330 -0.845 1.600 1.00 0.00 C ATOM 0 H THR A 31 -8.837 0.505 -1.775 1.00 0.00 H new ATOM 0 HA THR A 31 -8.924 -2.239 -0.491 1.00 0.00 H new ATOM 0 HB THR A 31 -11.101 -0.812 0.377 1.00 0.00 H new ATOM 0 HG1 THR A 31 -9.082 1.188 0.318 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.788 -0.277 2.409 1.00 0.00 H new ATOM 0 HG22 THR A 31 -9.408 -1.911 1.815 1.00 0.00 H new ATOM 0 HG23 THR A 31 -8.279 -0.569 1.512 1.00 0.00 H new ATOM 463 N SER A 32 -11.448 -2.514 -1.437 1.00 0.00 N ATOM 464 CA SER A 32 -12.512 -2.968 -2.379 1.00 0.00 C ATOM 465 C SER A 32 -13.766 -2.105 -2.216 1.00 0.00 C ATOM 466 O SER A 32 -13.804 -1.192 -1.415 1.00 0.00 O ATOM 467 CB SER A 32 -12.800 -4.414 -1.984 1.00 0.00 C ATOM 468 OG SER A 32 -13.969 -4.456 -1.175 1.00 0.00 O ATOM 0 H SER A 32 -11.557 -2.831 -0.474 1.00 0.00 H new ATOM 0 HA SER A 32 -12.204 -2.885 -3.421 1.00 0.00 H new ATOM 0 HB2 SER A 32 -12.938 -5.026 -2.875 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.952 -4.830 -1.440 1.00 0.00 H new ATOM 0 HG SER A 32 -14.158 -5.383 -0.921 1.00 0.00 H new ATOM 474 N GLY A 33 -14.792 -2.387 -2.972 1.00 0.00 N ATOM 475 CA GLY A 33 -16.043 -1.582 -2.860 1.00 0.00 C ATOM 476 C GLY A 33 -16.749 -1.541 -4.216 1.00 0.00 C ATOM 477 O GLY A 33 -16.087 -1.777 -5.213 1.00 0.00 O ATOM 478 OXT GLY A 33 -17.939 -1.273 -4.235 1.00 0.00 O ATOM 0 H GLY A 33 -14.819 -3.138 -3.661 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.702 -2.017 -2.109 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.808 -0.570 -2.530 1.00 0.00 H new TER 482 GLY A 33