USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 223 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 31 THR OG1 : rot 180:sc= 0.0291 USER MOD Set 1.2: A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN :FLIP amide:sc= -0.192 F(o=-0.75,f=-0.19) USER MOD Single : A 8 SER OG : rot 84:sc= 0.134 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 166:sc= -0.424 (180deg=-0.547) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc=-0.00822 K(o=-0.0082,f=-2.4!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0601 USER MOD Single : A 20 SER OG : rot -1:sc= 0.826 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN :FLIP amide:sc= 0 F(o=-0.91,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.871 -3.072 0.794 1.00 0.00 N ATOM 2 CA ALA A 1 16.476 -1.720 0.304 1.00 0.00 C ATOM 3 C ALA A 1 15.001 -1.458 0.609 1.00 0.00 C ATOM 4 O ALA A 1 14.635 -0.417 1.115 1.00 0.00 O ATOM 5 CB ALA A 1 16.716 -1.759 -1.205 1.00 0.00 C ATOM 0 H1 ALA A 1 17.875 -3.239 0.581 1.00 0.00 H new ATOM 0 H2 ALA A 1 16.721 -3.126 1.822 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.292 -3.795 0.321 1.00 0.00 H new ATOM 0 HA ALA A 1 17.044 -0.924 0.785 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.448 -0.797 -1.641 1.00 0.00 H new ATOM 0 HB2 ALA A 1 17.768 -1.966 -1.401 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.103 -2.543 -1.651 1.00 0.00 H new ATOM 13 N CYS A 2 14.152 -2.396 0.303 1.00 0.00 N ATOM 14 CA CYS A 2 12.699 -2.204 0.575 1.00 0.00 C ATOM 15 C CYS A 2 12.326 -2.830 1.922 1.00 0.00 C ATOM 16 O CYS A 2 13.046 -3.649 2.459 1.00 0.00 O ATOM 17 CB CYS A 2 11.981 -2.919 -0.571 1.00 0.00 C ATOM 18 SG CYS A 2 10.229 -3.114 -0.161 1.00 0.00 S ATOM 0 H CYS A 2 14.400 -3.289 -0.124 1.00 0.00 H new ATOM 0 HA CYS A 2 12.425 -1.151 0.630 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.088 -2.348 -1.493 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.435 -3.894 -0.746 1.00 0.00 H new ATOM 23 N ASN A 3 11.205 -2.448 2.471 1.00 0.00 N ATOM 24 CA ASN A 3 10.784 -3.018 3.782 1.00 0.00 C ATOM 25 C ASN A 3 9.257 -3.095 3.856 1.00 0.00 C ATOM 26 O ASN A 3 8.563 -2.146 3.550 1.00 0.00 O ATOM 27 CB ASN A 3 11.322 -2.040 4.828 1.00 0.00 C ATOM 28 CG ASN A 3 12.265 -2.776 5.781 1.00 0.00 C ATOM 29 OD1 ASN A 3 12.000 -4.009 6.118 1.00 0.00 O flip ATOM 30 ND2 ASN A 3 13.252 -2.222 6.225 1.00 0.00 N flip ATOM 0 H ASN A 3 10.563 -1.766 2.068 1.00 0.00 H new ATOM 0 HA ASN A 3 11.162 -4.029 3.936 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.850 -1.222 4.338 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.497 -1.598 5.386 1.00 0.00 H new ATOM 0 HD21 ASN A 3 13.458 -1.259 5.961 1.00 0.00 H new ATOM 0 HD22 ASN A 3 13.874 -2.721 6.861 1.00 0.00 H new ATOM 37 N ASP A 4 8.729 -4.216 4.263 1.00 0.00 N ATOM 38 CA ASP A 4 7.247 -4.350 4.356 1.00 0.00 C ATOM 39 C ASP A 4 6.680 -3.258 5.266 1.00 0.00 C ATOM 40 O ASP A 4 5.607 -2.736 5.033 1.00 0.00 O ATOM 41 CB ASP A 4 7.018 -5.732 4.967 1.00 0.00 C ATOM 42 CG ASP A 4 7.661 -5.792 6.354 1.00 0.00 C ATOM 43 OD1 ASP A 4 8.793 -5.354 6.479 1.00 0.00 O ATOM 44 OD2 ASP A 4 7.011 -6.275 7.266 1.00 0.00 O ATOM 0 H ASP A 4 9.258 -5.044 4.535 1.00 0.00 H new ATOM 0 HA ASP A 4 6.755 -4.245 3.389 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.950 -5.936 5.041 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.445 -6.501 4.323 1.00 0.00 H new ATOM 49 N ARG A 5 7.394 -2.906 6.300 1.00 0.00 N ATOM 50 CA ARG A 5 6.899 -1.846 7.223 1.00 0.00 C ATOM 51 C ARG A 5 7.014 -0.474 6.555 1.00 0.00 C ATOM 52 O ARG A 5 6.086 0.311 6.565 1.00 0.00 O ATOM 53 CB ARG A 5 7.816 -1.927 8.445 1.00 0.00 C ATOM 54 CG ARG A 5 7.058 -2.558 9.613 1.00 0.00 C ATOM 55 CD ARG A 5 7.007 -1.572 10.782 1.00 0.00 C ATOM 56 NE ARG A 5 8.190 -1.913 11.620 1.00 0.00 N ATOM 57 CZ ARG A 5 8.197 -3.008 12.332 1.00 0.00 C ATOM 58 NH1 ARG A 5 7.164 -3.807 12.317 1.00 0.00 N ATOM 59 NH2 ARG A 5 9.237 -3.304 13.059 1.00 0.00 N ATOM 0 H ARG A 5 8.299 -3.307 6.546 1.00 0.00 H new ATOM 0 HA ARG A 5 5.851 -1.984 7.491 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.701 -2.519 8.210 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.163 -0.931 8.719 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.047 -2.823 9.303 1.00 0.00 H new ATOM 0 HG3 ARG A 5 7.549 -3.480 9.923 1.00 0.00 H new ATOM 0 HD2 ARG A 5 7.054 -0.541 10.432 1.00 0.00 H new ATOM 0 HD3 ARG A 5 6.080 -1.675 11.346 1.00 0.00 H new ATOM 0 HE ARG A 5 8.997 -1.290 11.638 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.349 -3.577 11.748 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.172 -4.661 12.874 1.00 0.00 H new ATOM 0 HH21 ARG A 5 10.044 -2.681 13.072 1.00 0.00 H new ATOM 0 HH22 ARG A 5 9.244 -4.159 13.615 1.00 0.00 H new ATOM 73 N ASP A 6 8.145 -0.179 5.973 1.00 0.00 N ATOM 74 CA ASP A 6 8.315 1.141 5.303 1.00 0.00 C ATOM 75 C ASP A 6 7.477 1.193 4.023 1.00 0.00 C ATOM 76 O ASP A 6 7.113 2.251 3.550 1.00 0.00 O ATOM 77 CB ASP A 6 9.806 1.229 4.972 1.00 0.00 C ATOM 78 CG ASP A 6 10.598 1.503 6.251 1.00 0.00 C ATOM 79 OD1 ASP A 6 10.374 2.540 6.852 1.00 0.00 O ATOM 80 OD2 ASP A 6 11.418 0.672 6.606 1.00 0.00 O ATOM 0 H ASP A 6 8.957 -0.795 5.933 1.00 0.00 H new ATOM 0 HA ASP A 6 7.988 1.969 5.932 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.143 0.299 4.515 1.00 0.00 H new ATOM 0 HB3 ASP A 6 9.982 2.023 4.246 1.00 0.00 H new ATOM 85 N CYS A 7 7.166 0.058 3.461 1.00 0.00 N ATOM 86 CA CYS A 7 6.350 0.041 2.213 1.00 0.00 C ATOM 87 C CYS A 7 4.915 0.474 2.522 1.00 0.00 C ATOM 88 O CYS A 7 4.398 1.406 1.938 1.00 0.00 O ATOM 89 CB CYS A 7 6.384 -1.411 1.736 1.00 0.00 C ATOM 90 SG CYS A 7 5.442 -1.564 0.197 1.00 0.00 S ATOM 0 H CYS A 7 7.441 -0.859 3.812 1.00 0.00 H new ATOM 0 HA CYS A 7 6.734 0.724 1.455 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.415 -1.729 1.577 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.963 -2.066 2.499 1.00 0.00 H new ATOM 95 N SER A 8 4.269 -0.190 3.441 1.00 0.00 N ATOM 96 CA SER A 8 2.870 0.190 3.789 1.00 0.00 C ATOM 97 C SER A 8 2.828 1.645 4.262 1.00 0.00 C ATOM 98 O SER A 8 1.981 2.416 3.854 1.00 0.00 O ATOM 99 CB SER A 8 2.470 -0.755 4.923 1.00 0.00 C ATOM 100 OG SER A 8 3.352 -1.871 4.939 1.00 0.00 O ATOM 0 H SER A 8 4.649 -0.978 3.965 1.00 0.00 H new ATOM 0 HA SER A 8 2.194 0.109 2.938 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.510 -0.232 5.879 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.442 -1.091 4.786 1.00 0.00 H new ATOM 0 HG SER A 8 4.165 -1.638 5.435 1.00 0.00 H new ATOM 106 N LEU A 9 3.740 2.028 5.114 1.00 0.00 N ATOM 107 CA LEU A 9 3.753 3.435 5.607 1.00 0.00 C ATOM 108 C LEU A 9 3.803 4.399 4.420 1.00 0.00 C ATOM 109 O LEU A 9 3.031 5.334 4.332 1.00 0.00 O ATOM 110 CB LEU A 9 5.027 3.549 6.446 1.00 0.00 C ATOM 111 CG LEU A 9 4.654 3.656 7.926 1.00 0.00 C ATOM 112 CD1 LEU A 9 5.728 2.970 8.773 1.00 0.00 C ATOM 113 CD2 LEU A 9 4.559 5.131 8.321 1.00 0.00 C ATOM 0 H LEU A 9 4.475 1.429 5.489 1.00 0.00 H new ATOM 0 HA LEU A 9 2.864 3.683 6.186 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.663 2.679 6.282 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.600 4.424 6.140 1.00 0.00 H new ATOM 0 HG LEU A 9 3.693 3.171 8.095 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.463 3.046 9.828 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.798 1.919 8.491 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.689 3.455 8.605 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.293 5.209 9.375 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.521 5.615 8.152 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.795 5.621 7.717 1.00 0.00 H new ATOM 125 N ASP A 10 4.701 4.174 3.501 1.00 0.00 N ATOM 126 CA ASP A 10 4.797 5.073 2.315 1.00 0.00 C ATOM 127 C ASP A 10 3.564 4.894 1.427 1.00 0.00 C ATOM 128 O ASP A 10 3.127 5.812 0.761 1.00 0.00 O ATOM 129 CB ASP A 10 6.061 4.626 1.579 1.00 0.00 C ATOM 130 CG ASP A 10 6.792 5.851 1.029 1.00 0.00 C ATOM 131 OD1 ASP A 10 6.838 6.851 1.726 1.00 0.00 O ATOM 132 OD2 ASP A 10 7.295 5.768 -0.080 1.00 0.00 O ATOM 0 H ASP A 10 5.373 3.407 3.519 1.00 0.00 H new ATOM 0 HA ASP A 10 4.843 6.126 2.592 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.713 4.074 2.256 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.801 3.949 0.765 1.00 0.00 H new ATOM 137 N CYS A 11 2.996 3.718 1.417 1.00 0.00 N ATOM 138 CA CYS A 11 1.789 3.479 0.575 1.00 0.00 C ATOM 139 C CYS A 11 0.602 4.272 1.129 1.00 0.00 C ATOM 140 O CYS A 11 -0.091 4.960 0.406 1.00 0.00 O ATOM 141 CB CYS A 11 1.526 1.976 0.675 1.00 0.00 C ATOM 142 SG CYS A 11 2.632 1.092 -0.453 1.00 0.00 S ATOM 0 H CYS A 11 3.316 2.913 1.955 1.00 0.00 H new ATOM 0 HA CYS A 11 1.932 3.796 -0.458 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.685 1.636 1.698 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.487 1.761 0.425 1.00 0.00 H new ATOM 147 N ILE A 12 0.363 4.184 2.410 1.00 0.00 N ATOM 148 CA ILE A 12 -0.776 4.937 3.010 1.00 0.00 C ATOM 149 C ILE A 12 -0.475 6.438 2.991 1.00 0.00 C ATOM 150 O ILE A 12 -1.370 7.260 3.023 1.00 0.00 O ATOM 151 CB ILE A 12 -0.876 4.428 4.448 1.00 0.00 C ATOM 152 CG1 ILE A 12 -1.168 2.926 4.439 1.00 0.00 C ATOM 153 CG2 ILE A 12 -2.007 5.161 5.171 1.00 0.00 C ATOM 154 CD1 ILE A 12 -0.240 2.218 5.428 1.00 0.00 C ATOM 0 H ILE A 12 0.907 3.624 3.066 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.707 4.789 2.463 1.00 0.00 H new ATOM 0 HB ILE A 12 0.066 4.613 4.964 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -2.209 2.746 4.708 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.024 2.523 3.437 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.079 4.798 6.196 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.801 6.231 5.178 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.949 4.977 4.654 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.449 1.148 5.421 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.797 2.387 5.139 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.406 2.613 6.430 1.00 0.00 H new ATOM 166 N MET A 13 0.777 6.799 2.940 1.00 0.00 N ATOM 167 CA MET A 13 1.136 8.247 2.919 1.00 0.00 C ATOM 168 C MET A 13 0.861 8.839 1.535 1.00 0.00 C ATOM 169 O MET A 13 0.199 9.849 1.402 1.00 0.00 O ATOM 170 CB MET A 13 2.633 8.287 3.231 1.00 0.00 C ATOM 171 CG MET A 13 2.838 8.497 4.733 1.00 0.00 C ATOM 172 SD MET A 13 4.175 9.690 4.996 1.00 0.00 S ATOM 173 CE MET A 13 4.871 8.926 6.482 1.00 0.00 C ATOM 0 H MET A 13 1.568 6.155 2.912 1.00 0.00 H new ATOM 0 HA MET A 13 0.554 8.828 3.634 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.106 7.357 2.916 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.110 9.092 2.672 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.917 8.859 5.190 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.081 7.550 5.214 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.726 9.509 6.825 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.114 8.897 7.265 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.194 7.911 6.252 1.00 0.00 H new ATOM 183 N LYS A 14 1.361 8.216 0.503 1.00 0.00 N ATOM 184 CA LYS A 14 1.127 8.742 -0.872 1.00 0.00 C ATOM 185 C LYS A 14 -0.350 9.102 -1.054 1.00 0.00 C ATOM 186 O LYS A 14 -0.688 10.197 -1.460 1.00 0.00 O ATOM 187 CB LYS A 14 1.521 7.594 -1.801 1.00 0.00 C ATOM 188 CG LYS A 14 3.027 7.351 -1.703 1.00 0.00 C ATOM 189 CD LYS A 14 3.362 5.977 -2.284 1.00 0.00 C ATOM 190 CE LYS A 14 4.594 6.088 -3.185 1.00 0.00 C ATOM 191 NZ LYS A 14 5.743 6.229 -2.247 1.00 0.00 N ATOM 0 H LYS A 14 1.922 7.365 0.552 1.00 0.00 H new ATOM 0 HA LYS A 14 1.700 9.647 -1.076 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.978 6.689 -1.529 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.247 7.833 -2.828 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.567 8.128 -2.244 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.348 7.406 -0.663 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.550 5.267 -1.479 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.515 5.596 -2.854 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.704 5.205 -3.815 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.520 6.947 -3.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.633 6.074 -2.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.742 7.185 -1.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.657 5.527 -1.485 1.00 0.00 H new ATOM 205 N GLY A 15 -1.234 8.189 -0.755 1.00 0.00 N ATOM 206 CA GLY A 15 -2.684 8.477 -0.909 1.00 0.00 C ATOM 207 C GLY A 15 -3.444 7.191 -1.250 1.00 0.00 C ATOM 208 O GLY A 15 -4.412 7.210 -1.983 1.00 0.00 O ATOM 0 H GLY A 15 -1.012 7.255 -0.410 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.077 8.907 0.012 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.834 9.217 -1.696 1.00 0.00 H new ATOM 212 N TYR A 16 -3.017 6.072 -0.727 1.00 0.00 N ATOM 213 CA TYR A 16 -3.716 4.795 -1.022 1.00 0.00 C ATOM 214 C TYR A 16 -4.348 4.235 0.258 1.00 0.00 C ATOM 215 O TYR A 16 -4.905 4.965 1.054 1.00 0.00 O ATOM 216 CB TYR A 16 -2.613 3.872 -1.537 1.00 0.00 C ATOM 217 CG TYR A 16 -2.032 4.439 -2.811 1.00 0.00 C ATOM 218 CD1 TYR A 16 -1.254 5.601 -2.769 1.00 0.00 C ATOM 219 CD2 TYR A 16 -2.272 3.801 -4.033 1.00 0.00 C ATOM 220 CE1 TYR A 16 -0.715 6.126 -3.950 1.00 0.00 C ATOM 221 CE2 TYR A 16 -1.734 4.325 -5.214 1.00 0.00 C ATOM 222 CZ TYR A 16 -0.955 5.489 -5.173 1.00 0.00 C ATOM 223 OH TYR A 16 -0.425 6.005 -6.337 1.00 0.00 O ATOM 0 H TYR A 16 -2.211 5.991 -0.107 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.525 4.909 -1.744 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.832 3.767 -0.784 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.015 2.876 -1.721 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.069 6.093 -1.826 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.873 2.904 -4.065 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.114 7.023 -3.917 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.919 3.832 -6.157 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.687 5.441 -7.094 1.00 0.00 H new ATOM 233 N ASN A 17 -4.265 2.948 0.467 1.00 0.00 N ATOM 234 CA ASN A 17 -4.859 2.352 1.698 1.00 0.00 C ATOM 235 C ASN A 17 -3.848 1.419 2.370 1.00 0.00 C ATOM 236 O ASN A 17 -3.794 1.312 3.579 1.00 0.00 O ATOM 237 CB ASN A 17 -6.075 1.564 1.209 1.00 0.00 C ATOM 238 CG ASN A 17 -6.755 0.887 2.401 1.00 0.00 C ATOM 239 OD1 ASN A 17 -6.379 -0.198 2.794 1.00 0.00 O ATOM 240 ND2 ASN A 17 -7.751 1.485 2.995 1.00 0.00 N ATOM 0 H ASN A 17 -3.812 2.284 -0.161 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.134 3.107 2.434 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.776 2.231 0.707 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.767 0.816 0.479 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.213 1.041 3.789 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.068 2.397 2.666 1.00 0.00 H new ATOM 247 N THR A 18 -3.048 0.741 1.593 1.00 0.00 N ATOM 248 CA THR A 18 -2.039 -0.186 2.181 1.00 0.00 C ATOM 249 C THR A 18 -1.164 -0.776 1.072 1.00 0.00 C ATOM 250 O THR A 18 -1.429 -0.598 -0.100 1.00 0.00 O ATOM 251 CB THR A 18 -2.859 -1.283 2.863 1.00 0.00 C ATOM 252 OG1 THR A 18 -1.978 -2.214 3.478 1.00 0.00 O ATOM 253 CG2 THR A 18 -3.719 -2.002 1.823 1.00 0.00 C ATOM 0 H THR A 18 -3.050 0.789 0.574 1.00 0.00 H new ATOM 0 HA THR A 18 -1.371 0.315 2.882 1.00 0.00 H new ATOM 0 HB THR A 18 -3.506 -0.838 3.619 1.00 0.00 H new ATOM 0 HG1 THR A 18 -2.500 -2.917 3.917 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.302 -2.783 2.310 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.393 -1.287 1.351 1.00 0.00 H new ATOM 0 HG23 THR A 18 -3.076 -2.449 1.065 1.00 0.00 H new ATOM 261 N GLY A 19 -0.122 -1.476 1.431 1.00 0.00 N ATOM 262 CA GLY A 19 0.764 -2.073 0.393 1.00 0.00 C ATOM 263 C GLY A 19 1.713 -3.082 1.042 1.00 0.00 C ATOM 264 O GLY A 19 1.550 -3.456 2.186 1.00 0.00 O ATOM 0 H GLY A 19 0.153 -1.660 2.396 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.163 -2.565 -0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.336 -1.290 -0.105 1.00 0.00 H new ATOM 268 N SER A 20 2.705 -3.523 0.318 1.00 0.00 N ATOM 269 CA SER A 20 3.668 -4.509 0.890 1.00 0.00 C ATOM 270 C SER A 20 4.922 -4.587 0.015 1.00 0.00 C ATOM 271 O SER A 20 4.913 -4.192 -1.134 1.00 0.00 O ATOM 272 CB SER A 20 2.922 -5.842 0.879 1.00 0.00 C ATOM 273 OG SER A 20 1.932 -5.835 1.901 1.00 0.00 O ATOM 0 H SER A 20 2.891 -3.244 -0.645 1.00 0.00 H new ATOM 0 HA SER A 20 3.996 -4.235 1.893 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.456 -6.003 -0.093 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.620 -6.664 1.038 1.00 0.00 H new ATOM 0 HG SER A 20 1.969 -4.985 2.387 1.00 0.00 H new ATOM 279 N CYS A 21 6.000 -5.092 0.549 1.00 0.00 N ATOM 280 CA CYS A 21 7.251 -5.192 -0.256 1.00 0.00 C ATOM 281 C CYS A 21 7.209 -6.437 -1.148 1.00 0.00 C ATOM 282 O CYS A 21 7.219 -7.554 -0.671 1.00 0.00 O ATOM 283 CB CYS A 21 8.374 -5.309 0.774 1.00 0.00 C ATOM 284 SG CYS A 21 9.970 -5.115 -0.056 1.00 0.00 S ATOM 0 H CYS A 21 6.069 -5.439 1.506 1.00 0.00 H new ATOM 0 HA CYS A 21 7.388 -4.335 -0.915 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.257 -4.547 1.545 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.326 -6.277 1.273 1.00 0.00 H new ATOM 289 N VAL A 22 7.161 -6.251 -2.441 1.00 0.00 N ATOM 290 CA VAL A 22 7.117 -7.426 -3.359 1.00 0.00 C ATOM 291 C VAL A 22 8.302 -7.391 -4.327 1.00 0.00 C ATOM 292 O VAL A 22 8.740 -6.339 -4.751 1.00 0.00 O ATOM 293 CB VAL A 22 5.800 -7.283 -4.122 1.00 0.00 C ATOM 294 CG1 VAL A 22 5.533 -8.560 -4.922 1.00 0.00 C ATOM 295 CG2 VAL A 22 4.658 -7.055 -3.130 1.00 0.00 C ATOM 0 H VAL A 22 7.150 -5.340 -2.899 1.00 0.00 H new ATOM 0 HA VAL A 22 7.177 -8.371 -2.819 1.00 0.00 H new ATOM 0 HB VAL A 22 5.865 -6.434 -4.803 1.00 0.00 H new ATOM 0 HG11 VAL A 22 4.594 -8.459 -5.466 1.00 0.00 H new ATOM 0 HG12 VAL A 22 6.346 -8.723 -5.629 1.00 0.00 H new ATOM 0 HG13 VAL A 22 5.468 -9.409 -4.241 1.00 0.00 H new ATOM 0 HG21 VAL A 22 3.719 -6.953 -3.674 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.593 -7.904 -2.449 1.00 0.00 H new ATOM 0 HG23 VAL A 22 4.848 -6.146 -2.560 1.00 0.00 H new ATOM 305 N ARG A 23 8.827 -8.533 -4.678 1.00 0.00 N ATOM 306 CA ARG A 23 9.983 -8.568 -5.619 1.00 0.00 C ATOM 307 C ARG A 23 11.026 -7.521 -5.219 1.00 0.00 C ATOM 308 O ARG A 23 11.491 -6.752 -6.037 1.00 0.00 O ATOM 309 CB ARG A 23 9.388 -8.239 -6.990 1.00 0.00 C ATOM 310 CG ARG A 23 9.318 -9.511 -7.836 1.00 0.00 C ATOM 311 CD ARG A 23 7.912 -9.656 -8.426 1.00 0.00 C ATOM 312 NE ARG A 23 8.112 -10.352 -9.728 1.00 0.00 N ATOM 313 CZ ARG A 23 7.086 -10.826 -10.385 1.00 0.00 C ATOM 314 NH1 ARG A 23 5.878 -10.686 -9.906 1.00 0.00 N ATOM 315 NH2 ARG A 23 7.267 -11.437 -11.523 1.00 0.00 N ATOM 0 H ARG A 23 8.505 -9.445 -4.353 1.00 0.00 H new ATOM 0 HA ARG A 23 10.489 -9.534 -5.615 1.00 0.00 H new ATOM 0 HB2 ARG A 23 8.392 -7.813 -6.873 1.00 0.00 H new ATOM 0 HB3 ARG A 23 9.999 -7.489 -7.492 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.057 -9.469 -8.636 1.00 0.00 H new ATOM 0 HG3 ARG A 23 9.559 -10.381 -7.225 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.264 -10.232 -7.766 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.440 -8.683 -8.566 1.00 0.00 H new ATOM 0 HE ARG A 23 9.052 -10.459 -10.108 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.734 -10.206 -9.018 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.079 -11.057 -10.421 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.209 -11.545 -11.900 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.467 -11.807 -12.036 1.00 0.00 H new ATOM 329 N GLY A 24 11.399 -7.487 -3.969 1.00 0.00 N ATOM 330 CA GLY A 24 12.413 -6.491 -3.519 1.00 0.00 C ATOM 331 C GLY A 24 11.901 -5.076 -3.797 1.00 0.00 C ATOM 332 O GLY A 24 12.649 -4.118 -3.763 1.00 0.00 O ATOM 0 H GLY A 24 11.045 -8.106 -3.239 1.00 0.00 H new ATOM 0 HA2 GLY A 24 12.611 -6.614 -2.454 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.356 -6.656 -4.040 1.00 0.00 H new ATOM 336 N SER A 25 10.634 -4.936 -4.070 1.00 0.00 N ATOM 337 CA SER A 25 10.077 -3.581 -4.347 1.00 0.00 C ATOM 338 C SER A 25 8.934 -3.276 -3.375 1.00 0.00 C ATOM 339 O SER A 25 8.793 -3.915 -2.353 1.00 0.00 O ATOM 340 CB SER A 25 9.557 -3.653 -5.782 1.00 0.00 C ATOM 341 OG SER A 25 10.341 -2.800 -6.607 1.00 0.00 O ATOM 0 H SER A 25 9.960 -5.700 -4.113 1.00 0.00 H new ATOM 0 HA SER A 25 10.820 -2.793 -4.224 1.00 0.00 H new ATOM 0 HB2 SER A 25 9.606 -4.678 -6.148 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.510 -3.352 -5.818 1.00 0.00 H new ATOM 0 HG SER A 25 10.012 -2.844 -7.529 1.00 0.00 H new ATOM 347 N CYS A 26 8.119 -2.307 -3.687 1.00 0.00 N ATOM 348 CA CYS A 26 6.988 -1.964 -2.778 1.00 0.00 C ATOM 349 C CYS A 26 5.788 -1.470 -3.590 1.00 0.00 C ATOM 350 O CYS A 26 5.901 -0.567 -4.396 1.00 0.00 O ATOM 351 CB CYS A 26 7.526 -0.850 -1.879 1.00 0.00 C ATOM 352 SG CYS A 26 6.158 -0.084 -0.975 1.00 0.00 S ATOM 0 H CYS A 26 8.186 -1.738 -4.531 1.00 0.00 H new ATOM 0 HA CYS A 26 6.647 -2.823 -2.200 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.256 -1.255 -1.178 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.042 -0.101 -2.480 1.00 0.00 H new ATOM 357 N GLN A 27 4.639 -2.054 -3.384 1.00 0.00 N ATOM 358 CA GLN A 27 3.433 -1.617 -4.145 1.00 0.00 C ATOM 359 C GLN A 27 2.348 -1.124 -3.184 1.00 0.00 C ATOM 360 O GLN A 27 2.297 -1.517 -2.036 1.00 0.00 O ATOM 361 CB GLN A 27 2.960 -2.868 -4.887 1.00 0.00 C ATOM 362 CG GLN A 27 4.059 -3.347 -5.837 1.00 0.00 C ATOM 363 CD GLN A 27 3.544 -4.534 -6.654 1.00 0.00 C ATOM 364 OE1 GLN A 27 2.622 -5.307 -6.149 1.00 0.00 O flip ATOM 365 NE2 GLN A 27 3.986 -4.760 -7.764 1.00 0.00 N flip ATOM 0 H GLN A 27 4.483 -2.814 -2.722 1.00 0.00 H new ATOM 0 HA GLN A 27 3.651 -0.794 -4.826 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.713 -3.655 -4.174 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.051 -2.649 -5.447 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.359 -2.537 -6.502 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.943 -3.638 -5.270 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.707 -4.156 -8.159 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.636 -5.554 -8.300 1.00 0.00 H new ATOM 374 N CYS A 28 1.480 -0.267 -3.648 1.00 0.00 N ATOM 375 CA CYS A 28 0.395 0.249 -2.763 1.00 0.00 C ATOM 376 C CYS A 28 -0.973 -0.011 -3.402 1.00 0.00 C ATOM 377 O CYS A 28 -1.141 0.113 -4.600 1.00 0.00 O ATOM 378 CB CYS A 28 0.656 1.751 -2.650 1.00 0.00 C ATOM 379 SG CYS A 28 2.393 2.032 -2.225 1.00 0.00 S ATOM 0 H CYS A 28 1.474 0.098 -4.600 1.00 0.00 H new ATOM 0 HA CYS A 28 0.390 -0.238 -1.788 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.417 2.244 -3.592 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.009 2.187 -1.889 1.00 0.00 H new ATOM 384 N ARG A 29 -1.948 -0.373 -2.615 1.00 0.00 N ATOM 385 CA ARG A 29 -3.301 -0.642 -3.184 1.00 0.00 C ATOM 386 C ARG A 29 -4.352 0.228 -2.491 1.00 0.00 C ATOM 387 O ARG A 29 -4.265 0.504 -1.310 1.00 0.00 O ATOM 388 CB ARG A 29 -3.561 -2.123 -2.900 1.00 0.00 C ATOM 389 CG ARG A 29 -2.314 -2.938 -3.251 1.00 0.00 C ATOM 390 CD ARG A 29 -2.732 -4.252 -3.920 1.00 0.00 C ATOM 391 NE ARG A 29 -1.749 -5.259 -3.434 1.00 0.00 N ATOM 392 CZ ARG A 29 -1.894 -6.520 -3.745 1.00 0.00 C ATOM 393 NH1 ARG A 29 -2.903 -6.904 -4.479 1.00 0.00 N ATOM 394 NH2 ARG A 29 -1.027 -7.398 -3.318 1.00 0.00 N ATOM 0 H ARG A 29 -1.868 -0.494 -1.605 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.353 -0.413 -4.248 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.816 -2.263 -1.850 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.413 -2.472 -3.484 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.670 -2.367 -3.919 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.736 -3.144 -2.350 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.750 -4.529 -3.645 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.707 -4.168 -5.006 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.961 -4.964 -2.857 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.581 -6.219 -4.812 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.013 -7.889 -4.720 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.239 -7.099 -2.743 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.138 -8.383 -3.559 1.00 0.00 H new ATOM 408 N ARG A 30 -5.347 0.662 -3.217 1.00 0.00 N ATOM 409 CA ARG A 30 -6.405 1.512 -2.602 1.00 0.00 C ATOM 410 C ARG A 30 -7.646 0.667 -2.295 1.00 0.00 C ATOM 411 O ARG A 30 -7.553 -0.518 -2.041 1.00 0.00 O ATOM 412 CB ARG A 30 -6.726 2.572 -3.656 1.00 0.00 C ATOM 413 CG ARG A 30 -5.462 3.371 -3.976 1.00 0.00 C ATOM 414 CD ARG A 30 -5.840 4.641 -4.744 1.00 0.00 C ATOM 415 NE ARG A 30 -6.201 5.631 -3.692 1.00 0.00 N ATOM 416 CZ ARG A 30 -6.805 6.743 -4.016 1.00 0.00 C ATOM 417 NH1 ARG A 30 -7.095 6.992 -5.265 1.00 0.00 N ATOM 418 NH2 ARG A 30 -7.120 7.606 -3.090 1.00 0.00 N ATOM 0 H ARG A 30 -5.472 0.464 -4.210 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.082 1.959 -1.662 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.108 2.098 -4.560 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.508 3.238 -3.291 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.941 3.632 -3.055 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.777 2.765 -4.569 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.009 4.997 -5.353 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.676 4.460 -5.420 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.976 5.440 -2.716 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.850 6.317 -5.990 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.567 7.861 -5.516 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.895 7.412 -2.114 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.592 8.475 -3.342 1.00 0.00 H new ATOM 432 N THR A 31 -8.806 1.265 -2.318 1.00 0.00 N ATOM 433 CA THR A 31 -10.049 0.493 -2.029 1.00 0.00 C ATOM 434 C THR A 31 -10.604 -0.118 -3.320 1.00 0.00 C ATOM 435 O THR A 31 -11.462 -0.979 -3.291 1.00 0.00 O ATOM 436 CB THR A 31 -11.028 1.516 -1.455 1.00 0.00 C ATOM 437 OG1 THR A 31 -11.174 2.594 -2.371 1.00 0.00 O ATOM 438 CG2 THR A 31 -10.496 2.045 -0.122 1.00 0.00 C ATOM 0 H THR A 31 -8.947 2.254 -2.524 1.00 0.00 H new ATOM 0 HA THR A 31 -9.872 -0.331 -1.338 1.00 0.00 H new ATOM 0 HB THR A 31 -11.996 1.042 -1.293 1.00 0.00 H new ATOM 0 HG1 THR A 31 -11.803 3.251 -2.006 1.00 0.00 H new ATOM 0 HG21 THR A 31 -11.196 2.774 0.285 1.00 0.00 H new ATOM 0 HG22 THR A 31 -10.385 1.218 0.579 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.528 2.520 -0.279 1.00 0.00 H new ATOM 446 N SER A 32 -10.120 0.319 -4.450 1.00 0.00 N ATOM 447 CA SER A 32 -10.622 -0.236 -5.740 1.00 0.00 C ATOM 448 C SER A 32 -9.465 -0.838 -6.542 1.00 0.00 C ATOM 449 O SER A 32 -9.503 -0.899 -7.755 1.00 0.00 O ATOM 450 CB SER A 32 -11.223 0.958 -6.480 1.00 0.00 C ATOM 451 OG SER A 32 -11.721 1.894 -5.534 1.00 0.00 O ATOM 0 H SER A 32 -9.399 1.036 -4.537 1.00 0.00 H new ATOM 0 HA SER A 32 -11.353 -1.031 -5.590 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.468 1.427 -7.110 1.00 0.00 H new ATOM 0 HB3 SER A 32 -12.026 0.626 -7.138 1.00 0.00 H new ATOM 0 HG SER A 32 -12.106 2.662 -6.005 1.00 0.00 H new ATOM 457 N GLY A 33 -8.437 -1.285 -5.875 1.00 0.00 N ATOM 458 CA GLY A 33 -7.279 -1.882 -6.600 1.00 0.00 C ATOM 459 C GLY A 33 -6.309 -0.774 -7.015 1.00 0.00 C ATOM 460 O GLY A 33 -5.140 -0.885 -6.686 1.00 0.00 O ATOM 461 OXT GLY A 33 -6.752 0.164 -7.657 1.00 0.00 O ATOM 0 H GLY A 33 -8.348 -1.263 -4.859 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.770 -2.605 -5.962 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.627 -2.423 -7.480 1.00 0.00 H new TER 465 GLY A 33