USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 66 hydrogens (2 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 1 CYS N :NH3+ 145:sc= 0.347 (180deg=0.0507) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0449 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.311 0.524 -0.057 1.00 0.00 N ATOM 2 CA CYS A 1 2.877 -0.290 1.068 1.00 0.00 C ATOM 3 C CYS A 1 3.154 -1.745 0.749 1.00 0.00 C ATOM 4 O CYS A 1 3.350 -2.092 -0.416 1.00 0.00 O ATOM 5 CB CYS A 1 1.381 -0.100 1.296 1.00 0.00 C ATOM 6 SG CYS A 1 0.853 1.633 1.530 1.00 0.00 S ATOM 0 H1 CYS A 1 2.668 1.334 -0.168 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.276 0.870 0.117 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.299 -0.049 -0.925 1.00 0.00 H new ATOM 0 HA CYS A 1 3.416 0.008 1.968 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.843 -0.517 0.445 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.086 -0.676 2.173 1.00 0.00 H new ATOM 13 N TYR A 2 3.191 -2.589 1.760 1.00 0.00 N ATOM 14 CA TYR A 2 3.410 -4.013 1.565 1.00 0.00 C ATOM 15 C TYR A 2 2.090 -4.719 1.370 1.00 0.00 C ATOM 16 O TYR A 2 1.961 -5.600 0.513 1.00 0.00 O ATOM 17 CB TYR A 2 4.153 -4.626 2.749 1.00 0.00 C ATOM 18 CG TYR A 2 5.561 -4.129 2.920 1.00 0.00 C ATOM 19 CD1 TYR A 2 6.601 -4.718 2.230 1.00 0.00 C ATOM 20 CD2 TYR A 2 5.852 -3.079 3.772 1.00 0.00 C ATOM 21 CE1 TYR A 2 7.890 -4.275 2.378 1.00 0.00 C ATOM 22 CE2 TYR A 2 7.144 -2.628 3.926 1.00 0.00 C ATOM 23 CZ TYR A 2 8.157 -3.230 3.227 1.00 0.00 C ATOM 24 OH TYR A 2 9.449 -2.786 3.375 1.00 0.00 O ATOM 0 H TYR A 2 3.071 -2.313 2.735 1.00 0.00 H new ATOM 0 HA TYR A 2 4.025 -4.139 0.674 1.00 0.00 H new ATOM 0 HB2 TYR A 2 3.593 -4.418 3.661 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.175 -5.709 2.628 1.00 0.00 H new ATOM 0 HD1 TYR A 2 6.396 -5.542 1.562 1.00 0.00 H new ATOM 0 HD2 TYR A 2 5.054 -2.606 4.325 1.00 0.00 H new ATOM 0 HE1 TYR A 2 8.692 -4.746 1.829 1.00 0.00 H new ATOM 0 HE2 TYR A 2 7.357 -1.806 4.593 1.00 0.00 H new ATOM 0 HH TYR A 2 9.468 -2.040 4.010 1.00 0.00 H new ATOM 34 N ILE A 3 1.103 -4.329 2.146 1.00 0.00 N ATOM 35 CA ILE A 3 -0.209 -4.909 2.011 1.00 0.00 C ATOM 36 C ILE A 3 -0.942 -4.236 0.873 1.00 0.00 C ATOM 37 O ILE A 3 -0.611 -3.095 0.497 1.00 0.00 O ATOM 38 CB ILE A 3 -1.037 -4.833 3.306 1.00 0.00 C ATOM 39 CG1 ILE A 3 -1.258 -3.390 3.749 1.00 0.00 C ATOM 40 CG2 ILE A 3 -0.366 -5.652 4.407 1.00 0.00 C ATOM 41 CD1 ILE A 3 -2.143 -3.273 4.950 1.00 0.00 C ATOM 0 H ILE A 3 1.185 -3.617 2.872 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.076 -5.969 1.795 1.00 0.00 H new ATOM 0 HB ILE A 3 -2.020 -5.259 3.106 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.294 -2.932 3.970 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.697 -2.827 2.926 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.960 -5.591 5.319 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.290 -6.693 4.092 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.632 -5.257 4.597 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.261 -2.222 5.214 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.120 -3.702 4.726 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.694 -3.809 5.786 1.00 0.00 H new ATOM 53 N GLN A 4 -1.896 -4.923 0.295 1.00 0.00 N ATOM 54 CA GLN A 4 -2.618 -4.379 -0.839 1.00 0.00 C ATOM 55 C GLN A 4 -3.679 -3.404 -0.407 1.00 0.00 C ATOM 56 O GLN A 4 -4.084 -2.521 -1.166 1.00 0.00 O ATOM 57 CB GLN A 4 -3.170 -5.470 -1.742 1.00 0.00 C ATOM 58 CG GLN A 4 -4.225 -6.354 -1.115 1.00 0.00 C ATOM 59 CD GLN A 4 -4.584 -7.496 -2.020 1.00 0.00 C ATOM 60 OE1 GLN A 4 -5.475 -7.388 -2.868 1.00 0.00 O ATOM 61 NE2 GLN A 4 -3.901 -8.586 -1.863 1.00 0.00 N ATOM 0 H GLN A 4 -2.193 -5.855 0.585 1.00 0.00 H new ATOM 0 HA GLN A 4 -1.899 -3.819 -1.437 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.592 -5.003 -2.632 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -2.343 -6.098 -2.073 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.860 -6.741 -0.164 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.116 -5.764 -0.899 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.173 -8.633 -1.150 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -4.091 -9.396 -2.452 1.00 0.00 H new ATOM 70 N GLY A 5 -4.061 -3.516 0.822 1.00 0.00 N ATOM 71 CA GLY A 5 -5.044 -2.633 1.408 1.00 0.00 C ATOM 72 C GLY A 5 -4.393 -1.368 1.919 1.00 0.00 C ATOM 73 O GLY A 5 -4.647 -0.923 3.042 1.00 0.00 O ATOM 0 H GLY A 5 -3.704 -4.225 1.462 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.803 -2.383 0.666 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.554 -3.141 2.227 1.00 0.00 H new ATOM 77 N CYS A 6 -3.537 -0.816 1.106 1.00 0.00 N ATOM 78 CA CYS A 6 -2.810 0.375 1.420 1.00 0.00 C ATOM 79 C CYS A 6 -2.292 0.966 0.131 1.00 0.00 C ATOM 80 O CYS A 6 -1.516 0.323 -0.597 1.00 0.00 O ATOM 81 CB CYS A 6 -1.641 0.057 2.367 1.00 0.00 C ATOM 82 SG CYS A 6 -0.652 1.504 2.897 1.00 0.00 S ATOM 0 H CYS A 6 -3.322 -1.194 0.183 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.464 1.087 1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.037 -0.437 3.254 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.979 -0.655 1.875 1.00 0.00 H new ATOM 87 N THR A 7 -2.745 2.132 -0.183 1.00 0.00 N ATOM 88 CA THR A 7 -2.326 2.818 -1.366 1.00 0.00 C ATOM 89 C THR A 7 -1.961 4.228 -0.957 1.00 0.00 C ATOM 90 O THR A 7 -2.655 4.825 -0.127 1.00 0.00 O ATOM 91 CB THR A 7 -3.482 2.893 -2.373 1.00 0.00 C ATOM 92 OG1 THR A 7 -4.193 1.637 -2.390 1.00 0.00 O ATOM 93 CG2 THR A 7 -2.962 3.181 -3.778 1.00 0.00 C ATOM 0 H THR A 7 -3.425 2.645 0.379 1.00 0.00 H new ATOM 0 HA THR A 7 -1.487 2.296 -1.826 1.00 0.00 H new ATOM 0 HB THR A 7 -4.147 3.701 -2.067 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.931 1.688 -3.032 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.800 3.229 -4.473 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.432 4.133 -3.782 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.282 2.386 -4.084 1.00 0.00 H new ATOM 101 N LEU A 8 -0.908 4.750 -1.495 1.00 0.00 N ATOM 102 CA LEU A 8 -0.514 6.095 -1.170 1.00 0.00 C ATOM 103 C LEU A 8 -1.061 7.073 -2.184 1.00 0.00 C ATOM 104 O LEU A 8 -1.297 6.714 -3.348 1.00 0.00 O ATOM 105 CB LEU A 8 1.023 6.233 -0.938 1.00 0.00 C ATOM 106 CG LEU A 8 1.993 5.686 -2.005 1.00 0.00 C ATOM 107 CD1 LEU A 8 1.895 6.441 -3.312 1.00 0.00 C ATOM 108 CD2 LEU A 8 3.409 5.733 -1.481 1.00 0.00 C ATOM 0 H LEU A 8 -0.301 4.272 -2.161 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.962 6.351 -0.210 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.242 7.293 -0.807 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.259 5.740 0.005 1.00 0.00 H new ATOM 0 HG LEU A 8 1.709 4.654 -2.209 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.597 6.018 -4.030 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.881 6.359 -3.704 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.135 7.491 -3.145 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.090 5.346 -2.238 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.676 6.763 -1.246 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.484 5.124 -0.580 1.00 0.00 H new ATOM 120 N SER A 9 -1.327 8.271 -1.754 1.00 0.00 N ATOM 121 CA SER A 9 -1.834 9.305 -2.623 1.00 0.00 C ATOM 122 C SER A 9 -1.380 10.671 -2.113 1.00 0.00 C ATOM 123 O SER A 9 -2.047 11.295 -1.290 1.00 0.00 O ATOM 124 CB SER A 9 -3.373 9.229 -2.709 1.00 0.00 C ATOM 125 OG SER A 9 -3.800 7.945 -3.178 1.00 0.00 O ATOM 0 H SER A 9 -1.199 8.565 -0.786 1.00 0.00 H new ATOM 0 HA SER A 9 -1.437 9.158 -3.627 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.805 9.423 -1.727 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.742 10.006 -3.379 1.00 0.00 H new ATOM 0 HG SER A 9 -4.779 7.922 -3.222 1.00 0.00 H new HETATM 131 N NH2 A 10 -0.233 11.117 -2.573 1.00 0.00 N TER 134 NH2 A 10