USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 96 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+ -175:sc= 0.814 (180deg=0.594) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HE2:sc= 0.766 K(o=0.77,f=-5.1!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0.086) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.345 0.277 4.672 1.00 0.00 N ATOM 2 CA SER A 1 1.270 1.087 3.432 1.00 0.00 C ATOM 3 C SER A 1 2.150 0.448 2.361 1.00 0.00 C ATOM 4 O SER A 1 3.280 0.042 2.627 1.00 0.00 O ATOM 5 CB SER A 1 1.736 2.514 3.729 1.00 0.00 C ATOM 6 OG SER A 1 0.693 3.434 3.420 1.00 0.00 O ATOM 0 H1 SER A 1 0.683 0.659 5.377 1.00 0.00 H new ATOM 0 H2 SER A 1 1.092 -0.709 4.458 1.00 0.00 H new ATOM 0 H3 SER A 1 2.313 0.312 5.051 1.00 0.00 H new ATOM 0 HA SER A 1 0.243 1.123 3.070 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.015 2.605 4.779 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.625 2.746 3.142 1.00 0.00 H new ATOM 0 HG SER A 1 0.994 4.346 3.613 1.00 0.00 H new ATOM 14 N ARG A 2 1.625 0.363 1.143 1.00 0.00 N ATOM 15 CA ARG A 2 2.369 -0.228 0.040 1.00 0.00 C ATOM 16 C ARG A 2 3.674 0.524 -0.191 1.00 0.00 C ATOM 17 O ARG A 2 4.712 -0.080 -0.465 1.00 0.00 O ATOM 18 CB ARG A 2 1.525 -0.180 -1.232 1.00 0.00 C ATOM 19 CG ARG A 2 2.067 -1.181 -2.261 1.00 0.00 C ATOM 20 CD ARG A 2 1.709 -0.709 -3.660 1.00 0.00 C ATOM 21 NE ARG A 2 2.202 0.642 -3.810 1.00 0.00 N ATOM 22 CZ ARG A 2 3.439 0.886 -4.203 1.00 0.00 C ATOM 23 NH1 ARG A 2 3.902 2.078 -4.034 1.00 0.00 N1+ ATOM 24 NH2 ARG A 2 4.171 -0.052 -4.750 1.00 0.00 N ATOM 0 H ARG A 2 0.692 0.694 0.897 1.00 0.00 H new ATOM 0 HA ARG A 2 2.599 -1.263 0.292 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.486 -0.413 -0.998 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.539 0.827 -1.650 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.149 -1.272 -2.162 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.646 -2.170 -2.080 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.154 -1.363 -4.410 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.630 -0.741 -3.809 1.00 0.00 H new ATOM 0 HE ARG A 2 1.580 1.425 -3.608 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.317 2.797 -3.608 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.853 2.302 -4.326 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.788 -0.988 -4.878 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.125 0.154 -5.048 1.00 0.00 H new ATOM 38 N PHE A 3 3.613 1.847 -0.075 1.00 0.00 N ATOM 39 CA PHE A 3 4.795 2.677 -0.275 1.00 0.00 C ATOM 40 C PHE A 3 5.919 2.244 0.663 1.00 0.00 C ATOM 41 O PHE A 3 7.094 2.305 0.305 1.00 0.00 O ATOM 42 CB PHE A 3 4.452 4.142 -0.020 1.00 0.00 C ATOM 43 CG PHE A 3 4.843 4.922 -1.240 1.00 0.00 C ATOM 44 CD1 PHE A 3 6.196 5.111 -1.538 1.00 0.00 C ATOM 45 CD2 PHE A 3 3.857 5.423 -2.092 1.00 0.00 C ATOM 46 CE1 PHE A 3 6.561 5.806 -2.689 1.00 0.00 C ATOM 47 CE2 PHE A 3 4.222 6.124 -3.237 1.00 0.00 C ATOM 48 CZ PHE A 3 5.573 6.311 -3.537 1.00 0.00 C ATOM 0 H PHE A 3 2.764 2.364 0.155 1.00 0.00 H new ATOM 0 HA PHE A 3 5.130 2.557 -1.305 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.387 4.256 0.181 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.983 4.512 0.857 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.956 4.719 -0.878 1.00 0.00 H new ATOM 0 HD2 PHE A 3 2.813 5.267 -1.863 1.00 0.00 H new ATOM 0 HE1 PHE A 3 7.605 5.954 -2.925 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.462 6.523 -3.893 1.00 0.00 H new ATOM 0 HZ PHE A 3 5.855 6.849 -4.430 1.00 0.00 H new ATOM 58 N GLU A 4 5.554 1.804 1.865 1.00 0.00 N ATOM 59 CA GLU A 4 6.544 1.369 2.837 1.00 0.00 C ATOM 60 C GLU A 4 7.376 0.221 2.285 1.00 0.00 C ATOM 61 O GLU A 4 8.594 0.203 2.435 1.00 0.00 O ATOM 62 CB GLU A 4 5.841 0.927 4.119 1.00 0.00 C ATOM 63 CG GLU A 4 5.118 2.122 4.746 1.00 0.00 C ATOM 64 CD GLU A 4 4.277 1.660 5.924 1.00 0.00 C ATOM 65 OE1 GLU A 4 3.493 0.746 5.746 1.00 0.00 O ATOM 66 OE2 GLU A 4 4.425 2.222 6.990 1.00 0.00 O1- ATOM 0 H GLU A 4 4.587 1.741 2.184 1.00 0.00 H new ATOM 0 HA GLU A 4 7.210 2.204 3.052 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.128 0.132 3.899 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.567 0.519 4.822 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.844 2.865 5.076 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.484 2.605 4.003 1.00 0.00 H new ATOM 73 N LEU A 5 6.718 -0.728 1.630 1.00 0.00 N ATOM 74 CA LEU A 5 7.414 -1.858 1.057 1.00 0.00 C ATOM 75 C LEU A 5 8.454 -1.355 0.078 1.00 0.00 C ATOM 76 O LEU A 5 9.567 -1.877 0.001 1.00 0.00 O ATOM 77 CB LEU A 5 6.410 -2.756 0.342 1.00 0.00 C ATOM 78 CG LEU A 5 5.446 -3.365 1.371 1.00 0.00 C ATOM 79 CD1 LEU A 5 4.015 -3.295 0.835 1.00 0.00 C ATOM 80 CD2 LEU A 5 5.816 -4.826 1.625 1.00 0.00 C ATOM 0 H LEU A 5 5.708 -0.732 1.486 1.00 0.00 H new ATOM 0 HA LEU A 5 7.908 -2.431 1.842 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.853 -2.181 -0.398 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.932 -3.547 -0.196 1.00 0.00 H new ATOM 0 HG LEU A 5 5.518 -2.804 2.303 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.331 -3.727 1.566 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.744 -2.255 0.656 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.949 -3.853 -0.099 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.129 -5.254 2.356 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.748 -5.386 0.692 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.835 -4.882 2.009 1.00 0.00 H new ATOM 92 N ILE A 6 8.085 -0.308 -0.643 1.00 0.00 N ATOM 93 CA ILE A 6 8.983 0.304 -1.597 1.00 0.00 C ATOM 94 C ILE A 6 10.099 1.003 -0.843 1.00 0.00 C ATOM 95 O ILE A 6 11.282 0.782 -1.103 1.00 0.00 O ATOM 96 CB ILE A 6 8.216 1.323 -2.450 1.00 0.00 C ATOM 97 CG1 ILE A 6 6.852 0.751 -2.845 1.00 0.00 C ATOM 98 CG2 ILE A 6 9.005 1.644 -3.722 1.00 0.00 C ATOM 99 CD1 ILE A 6 7.035 -0.660 -3.410 1.00 0.00 C ATOM 0 H ILE A 6 7.167 0.133 -0.582 1.00 0.00 H new ATOM 0 HA ILE A 6 9.403 -0.460 -2.251 1.00 0.00 H new ATOM 0 HB ILE A 6 8.079 2.232 -1.865 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.192 0.724 -1.978 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.378 1.393 -3.587 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.452 2.368 -4.320 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.975 2.061 -3.453 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.150 0.731 -4.300 1.00 0.00 H new ATOM 0 HD11 ILE A 6 6.064 -1.068 -3.691 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.680 -0.620 -4.288 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.491 -1.298 -2.654 1.00 0.00 H new ATOM 111 N VAL A 7 9.707 1.840 0.105 1.00 0.00 N ATOM 112 CA VAL A 7 10.676 2.566 0.913 1.00 0.00 C ATOM 113 C VAL A 7 11.560 1.574 1.655 1.00 0.00 C ATOM 114 O VAL A 7 12.751 1.813 1.848 1.00 0.00 O ATOM 115 CB VAL A 7 9.954 3.480 1.909 1.00 0.00 C ATOM 116 CG1 VAL A 7 10.972 4.381 2.615 1.00 0.00 C ATOM 117 CG2 VAL A 7 8.945 4.356 1.159 1.00 0.00 C ATOM 0 H VAL A 7 8.732 2.033 0.333 1.00 0.00 H new ATOM 0 HA VAL A 7 11.296 3.184 0.264 1.00 0.00 H new ATOM 0 HB VAL A 7 9.435 2.868 2.647 1.00 0.00 H new ATOM 0 HG11 VAL A 7 10.455 5.029 3.322 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.695 3.764 3.149 1.00 0.00 H new ATOM 0 HG13 VAL A 7 11.492 4.991 1.876 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.431 5.006 1.867 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.469 4.964 0.422 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.216 3.721 0.654 1.00 0.00 H new ATOM 127 N HIS A 8 10.968 0.453 2.053 1.00 0.00 N ATOM 128 CA HIS A 8 11.698 -0.587 2.759 1.00 0.00 C ATOM 129 C HIS A 8 12.969 -0.955 2.002 1.00 0.00 C ATOM 130 O HIS A 8 13.926 -1.457 2.587 1.00 0.00 O ATOM 131 CB HIS A 8 10.806 -1.821 2.918 1.00 0.00 C ATOM 132 CG HIS A 8 11.283 -2.665 4.067 1.00 0.00 C ATOM 133 ND1 HIS A 8 12.624 -2.833 4.357 1.00 0.00 N ATOM 134 CD2 HIS A 8 10.603 -3.406 5.001 1.00 0.00 C ATOM 135 CE1 HIS A 8 12.712 -3.646 5.424 1.00 0.00 C ATOM 136 NE2 HIS A 8 11.507 -4.027 5.855 1.00 0.00 N ATOM 0 H HIS A 8 9.982 0.244 1.897 1.00 0.00 H new ATOM 0 HA HIS A 8 11.980 -0.215 3.744 1.00 0.00 H new ATOM 0 HB2 HIS A 8 9.774 -1.513 3.088 1.00 0.00 H new ATOM 0 HB3 HIS A 8 10.817 -2.407 1.999 1.00 0.00 H new ATOM 0 HD1 HIS A 8 13.406 -2.415 3.852 1.00 0.00 H new ATOM 0 HD2 HIS A 8 9.528 -3.493 5.063 1.00 0.00 H new ATOM 0 HE1 HIS A 8 13.643 -3.953 5.877 1.00 0.00 H new ATOM 144 N GLN A 9 12.995 -0.692 0.702 1.00 0.00 N ATOM 145 CA GLN A 9 14.181 -0.998 -0.077 1.00 0.00 C ATOM 146 C GLN A 9 15.329 -0.090 0.359 1.00 0.00 C ATOM 147 O GLN A 9 16.500 -0.414 0.151 1.00 0.00 O ATOM 148 CB GLN A 9 13.891 -0.828 -1.579 1.00 0.00 C ATOM 149 CG GLN A 9 14.278 0.581 -2.055 1.00 0.00 C ATOM 150 CD GLN A 9 13.877 0.758 -3.511 1.00 0.00 C ATOM 151 OE1 GLN A 9 12.769 1.209 -3.801 1.00 0.00 O ATOM 152 NE2 GLN A 9 14.703 0.416 -4.455 1.00 0.00 N ATOM 0 H GLN A 9 12.226 -0.277 0.177 1.00 0.00 H new ATOM 0 HA GLN A 9 14.468 -2.035 0.097 1.00 0.00 H new ATOM 0 HB2 GLN A 9 14.446 -1.574 -2.148 1.00 0.00 H new ATOM 0 HB3 GLN A 9 12.833 -1.004 -1.771 1.00 0.00 H new ATOM 0 HG2 GLN A 9 13.785 1.332 -1.438 1.00 0.00 H new ATOM 0 HG3 GLN A 9 15.352 0.731 -1.943 1.00 0.00 H new ATOM 0 HE21 GLN A 9 15.622 0.042 -4.218 1.00 0.00 H new ATOM 0 HE22 GLN A 9 14.432 0.522 -5.433 1.00 0.00 H new ATOM 161 N ARG A 10 14.982 1.049 0.970 1.00 0.00 N ATOM 162 CA ARG A 10 15.982 2.006 1.431 1.00 0.00 C ATOM 163 C ARG A 10 17.045 2.219 0.360 1.00 0.00 C ATOM 164 O ARG A 10 16.797 2.900 -0.637 1.00 0.00 O ATOM 165 CB ARG A 10 16.615 1.510 2.735 1.00 0.00 C ATOM 166 CG ARG A 10 15.914 2.180 3.924 1.00 0.00 C ATOM 167 CD ARG A 10 14.772 1.296 4.454 1.00 0.00 C ATOM 168 NE ARG A 10 15.000 -0.120 4.154 1.00 0.00 N ATOM 169 CZ ARG A 10 15.781 -0.887 4.915 1.00 0.00 C ATOM 170 NH1 ARG A 10 15.889 -2.169 4.659 1.00 0.00 N1+ ATOM 171 NH2 ARG A 10 16.432 -0.354 5.907 1.00 0.00 N ATOM 0 H ARG A 10 14.018 1.326 1.154 1.00 0.00 H new ATOM 0 HA ARG A 10 15.497 2.963 1.622 1.00 0.00 H new ATOM 0 HB2 ARG A 10 16.524 0.426 2.808 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.680 1.742 2.747 1.00 0.00 H new ATOM 0 HG2 ARG A 10 16.635 2.366 4.720 1.00 0.00 H new ATOM 0 HG3 ARG A 10 15.519 3.149 3.620 1.00 0.00 H new ATOM 0 HD2 ARG A 10 14.679 1.429 5.532 1.00 0.00 H new ATOM 0 HD3 ARG A 10 13.829 1.615 4.010 1.00 0.00 H new ATOM 0 HE ARG A 10 14.547 -0.532 3.338 1.00 0.00 H new ATOM 0 HH11 ARG A 10 15.376 -2.578 3.878 1.00 0.00 H new ATOM 0 HH12 ARG A 10 16.486 -2.757 5.241 1.00 0.00 H new ATOM 0 HH21 ARG A 10 16.343 0.644 6.098 1.00 0.00 H new ATOM 0 HH22 ARG A 10 17.032 -0.934 6.494 1.00 0.00 H new HETATM 185 N NH2 A 11 18.212 1.664 0.490 1.00 0.00 N TER 188 NH2 A 11