USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 58 hydrogens (12 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 NoAdj-H: A 3 DTR HN2 : A 3 DTR N : A 2 ARG C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -123:sc= 0.95 (180deg=0.471) USER MOD Single : A 4 THR OG1 : rot -179:sc= -0.22 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.139 -1.350 -0.053 1.00 0.00 N ATOM 2 CA CYS A 1 1.946 -1.352 -0.947 1.00 0.00 C ATOM 3 C CYS A 1 2.151 -2.370 -2.062 1.00 0.00 C ATOM 4 O CYS A 1 3.237 -2.469 -2.634 1.00 0.00 O ATOM 5 CB CYS A 1 1.756 0.044 -1.542 1.00 0.00 C ATOM 6 SG CYS A 1 3.365 0.853 -1.712 1.00 0.00 S ATOM 0 H1 CYS A 1 2.842 -1.552 0.923 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.811 -2.079 -0.369 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.598 -0.417 -0.089 1.00 0.00 H new ATOM 0 HA CYS A 1 1.058 -1.622 -0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.268 -0.027 -2.514 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.104 0.638 -0.901 1.00 0.00 H new ATOM 13 N ARG A 2 1.103 -3.126 -2.367 1.00 0.00 N ATOM 14 CA ARG A 2 1.178 -4.132 -3.414 1.00 0.00 C ATOM 15 C ARG A 2 0.739 -3.555 -4.754 1.00 0.00 C ATOM 16 O ARG A 2 0.738 -2.342 -4.950 1.00 0.00 O ATOM 17 CB ARG A 2 0.292 -5.318 -3.052 1.00 0.00 C ATOM 18 CG ARG A 2 0.872 -6.596 -3.657 1.00 0.00 C ATOM 19 CD ARG A 2 1.811 -7.270 -2.654 1.00 0.00 C ATOM 20 NE ARG A 2 1.063 -8.173 -1.787 1.00 0.00 N ATOM 21 CZ ARG A 2 1.593 -8.637 -0.659 1.00 0.00 C ATOM 22 NH1 ARG A 2 0.903 -9.442 0.102 1.00 0.00 N ATOM 23 NH2 ARG A 2 2.800 -8.287 -0.313 1.00 0.00 N ATOM 0 H ARG A 2 0.196 -3.061 -1.905 1.00 0.00 H new ATOM 0 HA ARG A 2 2.214 -4.461 -3.502 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.223 -5.416 -1.969 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.720 -5.155 -3.423 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.066 -7.278 -3.928 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.413 -6.361 -4.574 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.585 -7.824 -3.186 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.316 -6.513 -2.053 1.00 0.00 H new ATOM 0 HE ARG A 2 0.118 -8.453 -2.050 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.042 -9.715 -0.169 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.309 -9.798 0.967 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.338 -7.657 -0.908 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.206 -8.643 0.552 1.00 0.00 H new HETATM 37 N DTR A 3 0.370 -4.440 -5.671 1.00 0.00 N HETATM 38 CA DTR A 3 -0.066 -4.025 -6.995 1.00 0.00 C HETATM 39 CB DTR A 3 -0.507 -5.252 -7.796 1.00 0.00 C HETATM 40 CG DTR A 3 0.081 -6.479 -7.178 1.00 0.00 C HETATM 41 CD1 DTR A 3 -0.594 -7.367 -6.414 1.00 0.00 C HETATM 42 NE1 DTR A 3 0.276 -8.366 -6.014 1.00 0.00 N HETATM 43 CE2 DTR A 3 1.550 -8.160 -6.502 1.00 0.00 C HETATM 44 CZ2 DTR A 3 2.757 -8.855 -6.389 1.00 0.00 C HETATM 45 CH2 DTR A 3 3.895 -8.361 -7.025 1.00 0.00 C HETATM 46 CZ3 DTR A 3 3.822 -7.179 -7.769 1.00 0.00 C HETATM 47 CE3 DTR A 3 2.611 -6.482 -7.882 1.00 0.00 C HETATM 48 CD2 DTR A 3 1.453 -6.962 -7.249 1.00 0.00 C HETATM 49 C DTR A 3 1.070 -3.314 -7.729 1.00 0.00 C HETATM 50 O DTR A 3 0.916 -2.891 -8.875 1.00 0.00 O HETATM 0 HZ3 DTR A 3 4.714 -6.797 -8.265 1.00 0.00 H new HETATM 0 HZ2 DTR A 3 2.808 -9.776 -5.808 1.00 0.00 H new HETATM 0 HH2 DTR A 3 4.841 -8.896 -6.942 1.00 0.00 H new HETATM 0 HE3 DTR A 3 2.568 -5.562 -8.465 1.00 0.00 H new HETATM 0 HE1 DTR A 3 0.008 -9.158 -5.430 1.00 0.00 H new HETATM 0 HD1 DTR A 3 -1.651 -7.306 -6.155 1.00 0.00 H new HETATM 0 HB3 DTR A 3 -1.595 -5.322 -7.808 1.00 0.00 H new HETATM 0 HB2 DTR A 3 -0.182 -5.161 -8.832 1.00 0.00 H new HETATM 0 HA DTR A 3 -0.904 -3.335 -6.891 1.00 0.00 H new HETATM 0 H DTR A 3 0.347 -5.426 -5.412 1.00 0.00 H new ATOM 61 N THR A 4 2.212 -3.197 -7.058 1.00 0.00 N ATOM 62 CA THR A 4 3.380 -2.548 -7.643 1.00 0.00 C ATOM 63 C THR A 4 4.656 -3.031 -6.933 1.00 0.00 C ATOM 64 O THR A 4 4.826 -2.769 -5.743 1.00 0.00 O ATOM 65 CB THR A 4 3.267 -1.029 -7.494 1.00 0.00 C ATOM 66 OG1 THR A 4 4.559 -0.448 -7.598 1.00 0.00 O ATOM 67 CG2 THR A 4 2.662 -0.687 -6.132 1.00 0.00 C ATOM 0 H THR A 4 2.353 -3.543 -6.109 1.00 0.00 H new ATOM 0 HA THR A 4 3.430 -2.805 -8.701 1.00 0.00 H new ATOM 0 HB THR A 4 2.624 -0.636 -8.282 1.00 0.00 H new ATOM 0 HG1 THR A 4 4.491 0.523 -7.488 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.583 0.395 -6.030 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.670 -1.132 -6.052 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.301 -1.080 -5.341 1.00 0.00 H new ATOM 75 N PRO A 5 5.550 -3.728 -7.606 1.00 0.00 N ATOM 76 CA PRO A 5 6.798 -4.229 -6.964 1.00 0.00 C ATOM 77 C PRO A 5 7.861 -3.140 -6.838 1.00 0.00 C ATOM 78 O PRO A 5 9.039 -3.432 -6.630 1.00 0.00 O ATOM 79 CB PRO A 5 7.267 -5.339 -7.903 1.00 0.00 C ATOM 80 CG PRO A 5 6.743 -4.967 -9.251 1.00 0.00 C ATOM 81 CD PRO A 5 5.488 -4.116 -9.029 1.00 0.00 C ATOM 0 HA PRO A 5 6.623 -4.571 -5.944 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.354 -5.413 -7.911 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.884 -6.309 -7.587 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.491 -4.410 -9.815 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.506 -5.859 -9.831 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.482 -3.241 -9.679 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.582 -4.681 -9.247 1.00 0.00 H new ATOM 89 N VAL A 6 7.434 -1.886 -6.968 1.00 0.00 N ATOM 90 CA VAL A 6 8.353 -0.754 -6.868 1.00 0.00 C ATOM 91 C VAL A 6 7.877 0.234 -5.807 1.00 0.00 C ATOM 92 O VAL A 6 8.680 0.769 -5.042 1.00 0.00 O ATOM 93 CB VAL A 6 8.461 -0.043 -8.221 1.00 0.00 C ATOM 94 CG1 VAL A 6 7.062 0.173 -8.807 1.00 0.00 C ATOM 95 CG2 VAL A 6 9.145 1.312 -8.029 1.00 0.00 C ATOM 0 H VAL A 6 6.463 -1.628 -7.142 1.00 0.00 H new ATOM 0 HA VAL A 6 9.333 -1.134 -6.580 1.00 0.00 H new ATOM 0 HB VAL A 6 9.047 -0.657 -8.905 1.00 0.00 H new ATOM 0 HG11 VAL A 6 7.145 0.679 -9.769 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.572 -0.791 -8.945 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.472 0.785 -8.125 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.223 1.820 -8.990 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.557 1.922 -7.343 1.00 0.00 H new ATOM 0 HG23 VAL A 6 10.143 1.161 -7.617 1.00 0.00 H new ATOM 105 N CYS A 7 6.570 0.469 -5.766 1.00 0.00 N ATOM 106 CA CYS A 7 5.997 1.396 -4.794 1.00 0.00 C ATOM 107 C CYS A 7 6.881 2.630 -4.644 1.00 0.00 C ATOM 108 O CYS A 7 7.819 2.634 -3.847 1.00 0.00 O ATOM 109 CB CYS A 7 5.848 0.705 -3.437 1.00 0.00 C ATOM 110 SG CYS A 7 4.203 -0.041 -3.320 1.00 0.00 S ATOM 0 H CYS A 7 5.890 0.034 -6.390 1.00 0.00 H new ATOM 0 HA CYS A 7 5.016 1.707 -5.153 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.616 -0.060 -3.320 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.991 1.426 -2.632 1.00 0.00 H new HETATM 115 N NH2 A 8 6.636 3.687 -5.370 1.00 0.00 N TER 118 NH2 A 8