USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 92 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 SER N :NH3+ 151:sc= 0.0145 (180deg=-0.152) USER MOD Single : A 1 SER OG : rot -86:sc= 1.11 USER MOD Single : A 3 SER OG : rot 180:sc= 0.156 USER MOD Single : A 8 HIS : no HD1:sc= -0.839 X(o=-0.84,f=-0.37) USER MOD Single : A 9 GLN : amide:sc= -0.142 X(o=-0.14,f=-0.013) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 10.032 -1.298 5.504 1.00 0.00 N ATOM 2 CA SER A 1 9.191 -1.211 4.291 1.00 0.00 C ATOM 3 C SER A 1 7.784 -1.712 4.608 1.00 0.00 C ATOM 4 O SER A 1 7.148 -2.357 3.776 1.00 0.00 O ATOM 5 CB SER A 1 9.815 -2.068 3.188 1.00 0.00 C ATOM 6 OG SER A 1 11.127 -1.586 2.912 1.00 0.00 O ATOM 0 H1 SER A 1 11.024 -1.443 5.229 1.00 0.00 H new ATOM 0 H2 SER A 1 9.949 -0.416 6.048 1.00 0.00 H new ATOM 0 H3 SER A 1 9.715 -2.097 6.090 1.00 0.00 H new ATOM 0 HA SER A 1 9.131 -0.176 3.955 1.00 0.00 H new ATOM 0 HB2 SER A 1 9.855 -3.112 3.500 1.00 0.00 H new ATOM 0 HB3 SER A 1 9.202 -2.028 2.288 1.00 0.00 H new ATOM 0 HG SER A 1 11.077 -0.857 2.259 1.00 0.00 H new ATOM 14 N ARG A 2 7.295 -1.418 5.809 1.00 0.00 N ATOM 15 CA ARG A 2 5.957 -1.848 6.198 1.00 0.00 C ATOM 16 C ARG A 2 4.904 -1.037 5.453 1.00 0.00 C ATOM 17 O ARG A 2 3.970 -1.585 4.874 1.00 0.00 O ATOM 18 CB ARG A 2 5.766 -1.668 7.709 1.00 0.00 C ATOM 19 CG ARG A 2 6.757 -2.567 8.466 1.00 0.00 C ATOM 20 CD ARG A 2 5.989 -3.525 9.378 1.00 0.00 C ATOM 21 NE ARG A 2 5.056 -2.785 10.226 1.00 0.00 N ATOM 22 CZ ARG A 2 4.087 -3.406 10.896 1.00 0.00 C ATOM 23 NH1 ARG A 2 3.256 -2.722 11.630 1.00 0.00 N1+ ATOM 24 NH2 ARG A 2 3.975 -4.707 10.821 1.00 0.00 N ATOM 0 H ARG A 2 7.798 -0.890 6.522 1.00 0.00 H new ATOM 0 HA ARG A 2 5.843 -2.901 5.942 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.923 -0.625 7.984 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.743 -1.921 7.989 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.365 -3.131 7.759 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.440 -1.956 9.056 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.444 -4.252 8.776 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.688 -4.085 9.999 1.00 0.00 H new ATOM 0 HE ARG A 2 5.149 -1.772 10.306 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.347 -1.708 11.693 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.515 -3.201 12.142 1.00 0.00 H new ATOM 0 HH21 ARG A 2 4.629 -5.243 10.250 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.234 -5.185 11.333 1.00 0.00 H new ATOM 38 N SER A 3 5.062 0.267 5.494 1.00 0.00 N ATOM 39 CA SER A 3 4.130 1.175 4.836 1.00 0.00 C ATOM 40 C SER A 3 4.443 1.341 3.342 1.00 0.00 C ATOM 41 O SER A 3 3.546 1.598 2.536 1.00 0.00 O ATOM 42 CB SER A 3 4.199 2.541 5.519 1.00 0.00 C ATOM 43 OG SER A 3 5.349 2.584 6.362 1.00 0.00 O ATOM 0 H SER A 3 5.830 0.731 5.978 1.00 0.00 H new ATOM 0 HA SER A 3 3.130 0.749 4.920 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.251 3.333 4.772 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.296 2.714 6.105 1.00 0.00 H new ATOM 0 HG SER A 3 5.400 3.458 6.802 1.00 0.00 H new ATOM 49 N GLU A 4 5.722 1.240 2.992 1.00 0.00 N ATOM 50 CA GLU A 4 6.158 1.445 1.609 1.00 0.00 C ATOM 51 C GLU A 4 5.284 0.704 0.601 1.00 0.00 C ATOM 52 O GLU A 4 4.643 1.321 -0.242 1.00 0.00 O ATOM 53 CB GLU A 4 7.610 0.986 1.448 1.00 0.00 C ATOM 54 CG GLU A 4 8.543 1.909 2.236 1.00 0.00 C ATOM 55 CD GLU A 4 9.990 1.607 1.873 1.00 0.00 C ATOM 56 OE1 GLU A 4 10.735 2.543 1.658 1.00 0.00 O ATOM 57 OE2 GLU A 4 10.334 0.444 1.811 1.00 0.00 O1- ATOM 0 H GLU A 4 6.475 1.018 3.643 1.00 0.00 H new ATOM 0 HA GLU A 4 6.068 2.512 1.403 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.717 -0.040 1.801 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.886 0.990 0.394 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.312 2.951 2.014 1.00 0.00 H new ATOM 0 HG3 GLU A 4 8.390 1.769 3.306 1.00 0.00 H new ATOM 64 N LEU A 5 5.269 -0.612 0.681 1.00 0.00 N ATOM 65 CA LEU A 5 4.478 -1.402 -0.257 1.00 0.00 C ATOM 66 C LEU A 5 3.018 -0.983 -0.227 1.00 0.00 C ATOM 67 O LEU A 5 2.360 -0.903 -1.267 1.00 0.00 O ATOM 68 CB LEU A 5 4.578 -2.899 0.061 1.00 0.00 C ATOM 69 CG LEU A 5 5.416 -3.136 1.319 1.00 0.00 C ATOM 70 CD1 LEU A 5 4.671 -2.604 2.545 1.00 0.00 C ATOM 71 CD2 LEU A 5 5.649 -4.636 1.487 1.00 0.00 C ATOM 0 H LEU A 5 5.785 -1.155 1.373 1.00 0.00 H new ATOM 0 HA LEU A 5 4.883 -1.220 -1.253 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.579 -3.312 0.201 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.025 -3.425 -0.783 1.00 0.00 H new ATOM 0 HG LEU A 5 6.370 -2.617 1.223 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.272 -2.775 3.438 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.493 -1.535 2.427 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.717 -3.122 2.644 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.246 -4.814 2.382 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.690 -5.145 1.584 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.178 -5.022 0.616 1.00 0.00 H new ATOM 83 N ILE A 6 2.498 -0.735 0.961 1.00 0.00 N ATOM 84 CA ILE A 6 1.101 -0.353 1.068 1.00 0.00 C ATOM 85 C ILE A 6 0.852 0.969 0.344 1.00 0.00 C ATOM 86 O ILE A 6 -0.042 1.060 -0.495 1.00 0.00 O ATOM 87 CB ILE A 6 0.707 -0.193 2.547 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.243 -1.373 3.374 1.00 0.00 C ATOM 89 CG2 ILE A 6 -0.817 -0.131 2.680 1.00 0.00 C ATOM 90 CD1 ILE A 6 0.569 -2.678 2.950 1.00 0.00 C ATOM 0 H ILE A 6 3.005 -0.789 1.844 1.00 0.00 H new ATOM 0 HA ILE A 6 0.498 -1.137 0.609 1.00 0.00 H new ATOM 0 HB ILE A 6 1.143 0.733 2.922 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.322 -1.455 3.243 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.064 -1.192 4.434 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -1.086 -0.018 3.730 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.197 0.719 2.114 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.254 -1.051 2.291 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.962 -3.501 3.547 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.507 -2.599 3.105 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.771 -2.866 1.895 1.00 0.00 H new ATOM 102 N VAL A 7 1.648 1.980 0.661 1.00 0.00 N ATOM 103 CA VAL A 7 1.495 3.293 0.029 1.00 0.00 C ATOM 104 C VAL A 7 2.033 3.325 -1.406 1.00 0.00 C ATOM 105 O VAL A 7 1.480 4.011 -2.271 1.00 0.00 O ATOM 106 CB VAL A 7 2.186 4.379 0.868 1.00 0.00 C ATOM 107 CG1 VAL A 7 1.726 5.769 0.408 1.00 0.00 C ATOM 108 CG2 VAL A 7 1.814 4.203 2.342 1.00 0.00 C ATOM 0 H VAL A 7 2.402 1.923 1.346 1.00 0.00 H new ATOM 0 HA VAL A 7 0.424 3.492 -0.020 1.00 0.00 H new ATOM 0 HB VAL A 7 3.265 4.288 0.740 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.221 6.533 1.008 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.984 5.909 -0.642 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.646 5.854 0.531 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.305 4.974 2.936 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.734 4.289 2.457 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.138 3.220 2.684 1.00 0.00 H new ATOM 118 N HIS A 8 3.139 2.632 -1.641 1.00 0.00 N ATOM 119 CA HIS A 8 3.774 2.651 -2.962 1.00 0.00 C ATOM 120 C HIS A 8 2.799 2.279 -4.070 1.00 0.00 C ATOM 121 O HIS A 8 2.632 3.032 -5.029 1.00 0.00 O ATOM 122 CB HIS A 8 4.964 1.678 -3.009 1.00 0.00 C ATOM 123 CG HIS A 8 6.205 2.359 -2.495 1.00 0.00 C ATOM 124 ND1 HIS A 8 7.446 2.168 -3.079 1.00 0.00 N ATOM 125 CD2 HIS A 8 6.414 3.216 -1.445 1.00 0.00 C ATOM 126 CE1 HIS A 8 8.340 2.895 -2.384 1.00 0.00 C ATOM 127 NE2 HIS A 8 7.764 3.552 -1.374 1.00 0.00 N ATOM 0 H HIS A 8 3.614 2.055 -0.947 1.00 0.00 H new ATOM 0 HA HIS A 8 4.118 3.672 -3.126 1.00 0.00 H new ATOM 0 HB2 HIS A 8 4.747 0.796 -2.407 1.00 0.00 H new ATOM 0 HB3 HIS A 8 5.124 1.335 -4.031 1.00 0.00 H new ATOM 0 HD2 HIS A 8 5.648 3.576 -0.774 1.00 0.00 H new ATOM 0 HE1 HIS A 8 9.394 2.941 -2.615 1.00 0.00 H new ATOM 0 HE2 HIS A 8 8.215 4.167 -0.697 1.00 0.00 H new ATOM 135 N GLN A 9 2.162 1.126 -3.948 1.00 0.00 N ATOM 136 CA GLN A 9 1.227 0.688 -4.980 1.00 0.00 C ATOM 137 C GLN A 9 -0.070 1.479 -4.929 1.00 0.00 C ATOM 138 O GLN A 9 -0.699 1.732 -5.959 1.00 0.00 O ATOM 139 CB GLN A 9 0.941 -0.807 -4.840 1.00 0.00 C ATOM 140 CG GLN A 9 2.261 -1.594 -4.872 1.00 0.00 C ATOM 141 CD GLN A 9 2.041 -2.971 -5.494 1.00 0.00 C ATOM 142 OE1 GLN A 9 2.354 -3.990 -4.874 1.00 0.00 O ATOM 143 NE2 GLN A 9 1.521 -3.069 -6.684 1.00 0.00 N ATOM 0 H GLN A 9 2.269 0.485 -3.162 1.00 0.00 H new ATOM 0 HA GLN A 9 1.692 0.871 -5.948 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.414 -1.000 -3.905 1.00 0.00 H new ATOM 0 HB3 GLN A 9 0.289 -1.139 -5.648 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.007 -1.043 -5.445 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.652 -1.702 -3.861 1.00 0.00 H new ATOM 0 HE21 GLN A 9 1.262 -2.227 -7.198 1.00 0.00 H new ATOM 0 HE22 GLN A 9 1.373 -3.988 -7.102 1.00 0.00 H new ATOM 152 N ARG A 10 -0.465 1.863 -3.734 1.00 0.00 N ATOM 153 CA ARG A 10 -1.689 2.629 -3.558 1.00 0.00 C ATOM 154 C ARG A 10 -1.504 4.030 -4.134 1.00 0.00 C ATOM 155 O ARG A 10 -2.377 4.537 -4.838 1.00 0.00 O ATOM 156 CB ARG A 10 -2.039 2.723 -2.069 1.00 0.00 C ATOM 157 CG ARG A 10 -3.178 1.751 -1.717 1.00 0.00 C ATOM 158 CD ARG A 10 -2.881 0.344 -2.257 1.00 0.00 C ATOM 159 NE ARG A 10 -1.544 -0.098 -1.855 1.00 0.00 N ATOM 160 CZ ARG A 10 -1.118 -1.338 -2.102 1.00 0.00 C ATOM 161 NH1 ARG A 10 0.100 -1.686 -1.778 1.00 0.00 N1+ ATOM 162 NH2 ARG A 10 -1.912 -2.203 -2.670 1.00 0.00 N ATOM 0 H ARG A 10 0.039 1.660 -2.870 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.502 2.127 -4.082 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.159 2.493 -1.468 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.335 3.743 -1.823 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.306 1.711 -0.635 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.116 2.116 -2.136 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.628 -0.358 -1.885 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.957 0.344 -3.344 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.925 0.556 -1.376 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.723 -1.010 -1.337 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.427 -2.634 -1.966 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.861 -1.932 -2.927 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.584 -3.150 -2.858 1.00 0.00 H new HETATM 176 N NH2 A 11 -0.404 4.684 -3.887 1.00 0.00 N TER 179 NH2 A 11