USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=5 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+ 139:sc= 0.494 (180deg=0.101) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN :FLIP amide:sc=-0.00866 F(o=-0.99,f=-0.0087) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0033 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.317 0.420 -0.105 1.00 0.00 N ATOM 2 CA CYS A 1 2.790 -0.365 0.991 1.00 0.00 C ATOM 3 C CYS A 1 3.060 -1.828 0.676 1.00 0.00 C ATOM 4 O CYS A 1 3.225 -2.183 -0.492 1.00 0.00 O ATOM 5 CB CYS A 1 1.277 -0.124 1.108 1.00 0.00 C ATOM 6 SG CYS A 1 0.791 1.647 1.176 1.00 0.00 S ATOM 0 H1 CYS A 1 2.654 1.188 -0.332 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.235 0.824 0.168 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.441 -0.188 -0.940 1.00 0.00 H new ATOM 0 HA CYS A 1 3.260 -0.086 1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.780 -0.592 0.258 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.911 -0.623 2.005 1.00 0.00 H new ATOM 13 N TYR A 2 3.137 -2.669 1.682 1.00 0.00 N ATOM 14 CA TYR A 2 3.320 -4.086 1.449 1.00 0.00 C ATOM 15 C TYR A 2 1.962 -4.698 1.309 1.00 0.00 C ATOM 16 O TYR A 2 1.690 -5.427 0.366 1.00 0.00 O ATOM 17 CB TYR A 2 4.045 -4.766 2.612 1.00 0.00 C ATOM 18 CG TYR A 2 5.417 -4.231 2.912 1.00 0.00 C ATOM 19 CD1 TYR A 2 6.448 -4.359 1.997 1.00 0.00 C ATOM 20 CD2 TYR A 2 5.688 -3.623 4.125 1.00 0.00 C ATOM 21 CE1 TYR A 2 7.707 -3.894 2.280 1.00 0.00 C ATOM 22 CE2 TYR A 2 6.944 -3.152 4.415 1.00 0.00 C ATOM 23 CZ TYR A 2 7.951 -3.289 3.491 1.00 0.00 C ATOM 24 OH TYR A 2 9.210 -2.827 3.786 1.00 0.00 O ATOM 0 H TYR A 2 3.076 -2.400 2.664 1.00 0.00 H new ATOM 0 HA TYR A 2 3.926 -4.222 0.553 1.00 0.00 H new ATOM 0 HB2 TYR A 2 3.431 -4.670 3.508 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.127 -5.831 2.395 1.00 0.00 H new ATOM 0 HD1 TYR A 2 6.258 -4.833 1.045 1.00 0.00 H new ATOM 0 HD2 TYR A 2 4.899 -3.517 4.855 1.00 0.00 H new ATOM 0 HE1 TYR A 2 8.502 -4.002 1.557 1.00 0.00 H new ATOM 0 HE2 TYR A 2 7.140 -2.676 5.365 1.00 0.00 H new ATOM 0 HH TYR A 2 9.210 -2.426 4.680 1.00 0.00 H new ATOM 34 N ILE A 3 1.104 -4.367 2.245 1.00 0.00 N ATOM 35 CA ILE A 3 -0.258 -4.820 2.218 1.00 0.00 C ATOM 36 C ILE A 3 -0.970 -4.034 1.133 1.00 0.00 C ATOM 37 O ILE A 3 -0.872 -2.804 1.086 1.00 0.00 O ATOM 38 CB ILE A 3 -0.954 -4.582 3.588 1.00 0.00 C ATOM 39 CG1 ILE A 3 -0.124 -5.202 4.720 1.00 0.00 C ATOM 40 CG2 ILE A 3 -2.373 -5.151 3.590 1.00 0.00 C ATOM 41 CD1 ILE A 3 -0.689 -4.996 6.114 1.00 0.00 C ATOM 0 H ILE A 3 1.335 -3.776 3.044 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.293 -5.891 2.018 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.024 -3.507 3.752 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.029 -6.272 4.537 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.881 -4.782 4.686 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.836 -4.971 4.560 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.961 -4.665 2.811 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.335 -6.224 3.400 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.034 -5.469 6.846 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.757 -3.929 6.325 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.682 -5.442 6.174 1.00 0.00 H new ATOM 53 N GLN A 4 -1.681 -4.728 0.280 1.00 0.00 N ATOM 54 CA GLN A 4 -2.352 -4.109 -0.866 1.00 0.00 C ATOM 55 C GLN A 4 -3.561 -3.309 -0.440 1.00 0.00 C ATOM 56 O GLN A 4 -4.063 -2.453 -1.174 1.00 0.00 O ATOM 57 CB GLN A 4 -2.694 -5.140 -1.928 1.00 0.00 C ATOM 58 CG GLN A 4 -1.467 -5.776 -2.568 1.00 0.00 C ATOM 59 CD GLN A 4 -1.801 -6.862 -3.567 1.00 0.00 C ATOM 60 OE1 GLN A 4 -2.864 -7.580 -3.341 1.00 0.00 O flip ATOM 61 NE2 GLN A 4 -1.080 -7.071 -4.539 1.00 0.00 N flip ATOM 0 H GLN A 4 -1.819 -5.736 0.349 1.00 0.00 H new ATOM 0 HA GLN A 4 -1.653 -3.404 -1.316 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.308 -5.922 -1.481 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.296 -4.666 -2.704 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -0.885 -5.001 -3.067 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.835 -6.195 -1.785 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -0.253 -6.494 -4.694 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -1.308 -7.821 -5.191 1.00 0.00 H new ATOM 70 N GLY A 5 -3.989 -3.570 0.754 1.00 0.00 N ATOM 71 CA GLY A 5 -5.060 -2.828 1.379 1.00 0.00 C ATOM 72 C GLY A 5 -4.527 -1.537 1.977 1.00 0.00 C ATOM 73 O GLY A 5 -4.640 -1.285 3.182 1.00 0.00 O ATOM 0 H GLY A 5 -3.605 -4.313 1.338 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.834 -2.604 0.645 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.525 -3.433 2.158 1.00 0.00 H new ATOM 77 N CYS A 6 -3.926 -0.758 1.137 1.00 0.00 N ATOM 78 CA CYS A 6 -3.311 0.486 1.480 1.00 0.00 C ATOM 79 C CYS A 6 -3.443 1.370 0.261 1.00 0.00 C ATOM 80 O CYS A 6 -2.923 1.042 -0.803 1.00 0.00 O ATOM 81 CB CYS A 6 -1.832 0.238 1.818 1.00 0.00 C ATOM 82 SG CYS A 6 -0.871 1.697 2.349 1.00 0.00 S ATOM 0 H CYS A 6 -3.846 -0.982 0.145 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.777 0.954 2.347 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.782 -0.511 2.608 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.347 -0.191 0.941 1.00 0.00 H new ATOM 87 N THR A 7 -4.173 2.431 0.386 1.00 0.00 N ATOM 88 CA THR A 7 -4.451 3.286 -0.726 1.00 0.00 C ATOM 89 C THR A 7 -3.321 4.299 -0.928 1.00 0.00 C ATOM 90 O THR A 7 -2.653 4.715 0.023 1.00 0.00 O ATOM 91 CB THR A 7 -5.773 4.024 -0.479 1.00 0.00 C ATOM 92 OG1 THR A 7 -6.747 3.076 0.000 1.00 0.00 O ATOM 93 CG2 THR A 7 -6.302 4.660 -1.760 1.00 0.00 C ATOM 0 H THR A 7 -4.595 2.731 1.264 1.00 0.00 H new ATOM 0 HA THR A 7 -4.530 2.678 -1.627 1.00 0.00 H new ATOM 0 HB THR A 7 -5.597 4.813 0.252 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.597 3.535 0.164 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.240 5.175 -1.550 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.572 5.375 -2.139 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.473 3.885 -2.507 1.00 0.00 H new ATOM 101 N LEU A 8 -3.095 4.645 -2.160 1.00 0.00 N ATOM 102 CA LEU A 8 -2.124 5.624 -2.551 1.00 0.00 C ATOM 103 C LEU A 8 -2.821 6.628 -3.442 1.00 0.00 C ATOM 104 O LEU A 8 -3.604 6.244 -4.318 1.00 0.00 O ATOM 105 CB LEU A 8 -0.971 4.949 -3.320 1.00 0.00 C ATOM 106 CG LEU A 8 0.120 5.874 -3.881 1.00 0.00 C ATOM 107 CD1 LEU A 8 0.831 6.622 -2.770 1.00 0.00 C ATOM 108 CD2 LEU A 8 1.116 5.078 -4.715 1.00 0.00 C ATOM 0 H LEU A 8 -3.599 4.239 -2.948 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.704 6.116 -1.674 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.496 4.227 -2.656 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.399 4.386 -4.149 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.362 6.611 -4.524 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.597 7.268 -3.199 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.111 7.228 -2.221 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.297 5.908 -2.091 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.882 5.748 -5.105 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.584 4.315 -4.093 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.596 4.600 -5.545 1.00 0.00 H new ATOM 120 N SER A 9 -2.624 7.888 -3.190 1.00 0.00 N ATOM 121 CA SER A 9 -3.187 8.928 -4.015 1.00 0.00 C ATOM 122 C SER A 9 -2.222 10.114 -4.077 1.00 0.00 C ATOM 123 O SER A 9 -2.401 11.123 -3.390 1.00 0.00 O ATOM 124 CB SER A 9 -4.568 9.352 -3.480 1.00 0.00 C ATOM 125 OG SER A 9 -5.458 8.226 -3.411 1.00 0.00 O ATOM 0 H SER A 9 -2.068 8.230 -2.406 1.00 0.00 H new ATOM 0 HA SER A 9 -3.330 8.549 -5.027 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.459 9.796 -2.490 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.994 10.118 -4.128 1.00 0.00 H new ATOM 0 HG SER A 9 -6.328 8.517 -3.067 1.00 0.00 H new HETATM 131 N NH2 A 10 -1.202 9.984 -4.883 1.00 0.00 N TER 134 NH2 A 10