USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 83 hydrogens (0 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 3 SER OG : rot 180:sc= 0.0129 USER MOD Single : A 8 HIS : no HD1:sc= -0.642 K(o=-0.64,f=-1.6) USER MOD Single : A 9 GLN : amide:sc= -0.0698 X(o=-0.07,f=0) USER MOD ----------------------------------------------------------------- ATOM 14 N ARG A 2 7.049 -2.008 5.663 1.00 0.00 N ATOM 15 CA ARG A 2 5.612 -2.255 5.696 1.00 0.00 C ATOM 16 C ARG A 2 4.817 -1.068 5.159 1.00 0.00 C ATOM 17 O ARG A 2 3.709 -1.236 4.652 1.00 0.00 O ATOM 18 CB ARG A 2 5.170 -2.546 7.137 1.00 0.00 C ATOM 19 CG ARG A 2 6.188 -3.467 7.827 1.00 0.00 C ATOM 20 CD ARG A 2 5.567 -4.064 9.092 1.00 0.00 C ATOM 21 NE ARG A 2 5.195 -3.001 10.023 1.00 0.00 N ATOM 22 CZ ARG A 2 4.160 -3.136 10.852 1.00 0.00 C ATOM 23 NH1 ARG A 2 3.838 -2.162 11.656 1.00 0.00 N1+ ATOM 24 NH2 ARG A 2 3.477 -4.248 10.865 1.00 0.00 N ATOM 0 HA ARG A 2 5.412 -3.114 5.056 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.078 -1.613 7.693 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.186 -3.015 7.136 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.491 -4.264 7.148 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.087 -2.906 8.081 1.00 0.00 H new ATOM 0 HD2 ARG A 2 4.688 -4.653 8.831 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.275 -4.743 9.568 1.00 0.00 H new ATOM 0 HE ARG A 2 5.738 -2.138 10.039 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.378 -1.297 11.651 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.046 -2.265 12.290 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.735 -5.013 10.241 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.685 -4.353 11.499 1.00 0.00 H new ATOM 38 N SER A 3 5.362 0.125 5.318 1.00 0.00 N ATOM 39 CA SER A 3 4.677 1.344 4.892 1.00 0.00 C ATOM 40 C SER A 3 4.777 1.610 3.385 1.00 0.00 C ATOM 41 O SER A 3 3.792 2.002 2.756 1.00 0.00 O ATOM 42 CB SER A 3 5.256 2.537 5.653 1.00 0.00 C ATOM 43 OG SER A 3 5.745 2.093 6.917 1.00 0.00 O ATOM 0 H SER A 3 6.278 0.281 5.739 1.00 0.00 H new ATOM 0 HA SER A 3 3.619 1.205 5.116 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.061 2.994 5.078 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.491 3.301 5.793 1.00 0.00 H new ATOM 0 HG SER A 3 6.119 2.854 7.409 1.00 0.00 H new ATOM 49 N GLU A 4 5.963 1.441 2.813 1.00 0.00 N ATOM 50 CA GLU A 4 6.163 1.723 1.386 1.00 0.00 C ATOM 51 C GLU A 4 5.204 0.939 0.496 1.00 0.00 C ATOM 52 O GLU A 4 4.617 1.486 -0.435 1.00 0.00 O ATOM 53 CB GLU A 4 7.603 1.404 0.967 1.00 0.00 C ATOM 54 CG GLU A 4 8.277 0.502 2.003 1.00 0.00 C ATOM 55 CD GLU A 4 8.807 1.342 3.151 1.00 0.00 C ATOM 56 OE1 GLU A 4 8.280 1.216 4.239 1.00 0.00 O ATOM 57 OE2 GLU A 4 9.732 2.100 2.928 1.00 0.00 O1- ATOM 0 H GLU A 4 6.796 1.114 3.303 1.00 0.00 H new ATOM 0 HA GLU A 4 5.960 2.786 1.252 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.604 0.913 -0.006 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.169 2.329 0.858 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.564 -0.233 2.377 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.093 -0.053 1.540 1.00 0.00 H new ATOM 64 N LEU A 5 5.078 -0.344 0.761 1.00 0.00 N ATOM 65 CA LEU A 5 4.218 -1.188 -0.058 1.00 0.00 C ATOM 66 C LEU A 5 2.794 -0.649 -0.116 1.00 0.00 C ATOM 67 O LEU A 5 2.208 -0.556 -1.190 1.00 0.00 O ATOM 68 CB LEU A 5 4.193 -2.621 0.493 1.00 0.00 C ATOM 69 CG LEU A 5 5.333 -2.821 1.500 1.00 0.00 C ATOM 70 CD1 LEU A 5 5.231 -4.216 2.108 1.00 0.00 C ATOM 71 CD2 LEU A 5 6.687 -2.663 0.791 1.00 0.00 C ATOM 0 H LEU A 5 5.551 -0.826 1.526 1.00 0.00 H new ATOM 0 HA LEU A 5 4.630 -1.188 -1.067 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.235 -2.817 0.974 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.291 -3.335 -0.325 1.00 0.00 H new ATOM 0 HG LEU A 5 5.255 -2.073 2.289 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.040 -4.361 2.824 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.273 -4.322 2.617 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.307 -4.964 1.318 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.493 -2.806 1.510 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.772 -3.407 -0.001 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.758 -1.664 0.360 1.00 0.00 H new ATOM 83 N ILE A 6 2.228 -0.307 1.029 1.00 0.00 N ATOM 84 CA ILE A 6 0.859 0.189 1.045 1.00 0.00 C ATOM 85 C ILE A 6 0.736 1.537 0.341 1.00 0.00 C ATOM 86 O ILE A 6 -0.167 1.734 -0.468 1.00 0.00 O ATOM 87 CB ILE A 6 0.348 0.327 2.489 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.188 -0.529 3.443 1.00 0.00 C ATOM 89 CG2 ILE A 6 -1.112 -0.125 2.561 1.00 0.00 C ATOM 90 CD1 ILE A 6 1.061 -2.011 3.064 1.00 0.00 C ATOM 0 H ILE A 6 2.681 -0.361 1.941 1.00 0.00 H new ATOM 0 HA ILE A 6 0.252 -0.540 0.508 1.00 0.00 H new ATOM 0 HB ILE A 6 0.430 1.372 2.787 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.233 -0.221 3.397 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.856 -0.377 4.470 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -1.473 -0.027 3.585 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.718 0.496 1.901 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.186 -1.167 2.248 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.661 -2.614 3.746 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.017 -2.316 3.133 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.415 -2.157 2.044 1.00 0.00 H new ATOM 102 N VAL A 7 1.625 2.467 0.660 1.00 0.00 N ATOM 103 CA VAL A 7 1.573 3.788 0.060 1.00 0.00 C ATOM 104 C VAL A 7 1.991 3.780 -1.410 1.00 0.00 C ATOM 105 O VAL A 7 1.372 4.446 -2.243 1.00 0.00 O ATOM 106 CB VAL A 7 2.457 4.748 0.864 1.00 0.00 C ATOM 107 CG1 VAL A 7 1.932 4.841 2.297 1.00 0.00 C ATOM 108 CG2 VAL A 7 3.902 4.241 0.903 1.00 0.00 C ATOM 0 H VAL A 7 2.385 2.331 1.326 1.00 0.00 H new ATOM 0 HA VAL A 7 0.537 4.126 0.088 1.00 0.00 H new ATOM 0 HB VAL A 7 2.432 5.727 0.385 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.559 5.523 2.871 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.907 5.213 2.286 1.00 0.00 H new ATOM 0 HG13 VAL A 7 1.955 3.853 2.758 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.516 4.935 1.478 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.930 3.257 1.372 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.290 4.170 -0.113 1.00 0.00 H new ATOM 118 N HIS A 8 3.059 3.064 -1.718 1.00 0.00 N ATOM 119 CA HIS A 8 3.576 3.041 -3.087 1.00 0.00 C ATOM 120 C HIS A 8 2.763 2.159 -4.029 1.00 0.00 C ATOM 121 O HIS A 8 2.549 2.530 -5.185 1.00 0.00 O ATOM 122 CB HIS A 8 5.036 2.578 -3.092 1.00 0.00 C ATOM 123 CG HIS A 8 5.886 3.547 -2.306 1.00 0.00 C ATOM 124 ND1 HIS A 8 5.556 4.890 -2.174 1.00 0.00 N ATOM 125 CD2 HIS A 8 7.052 3.378 -1.603 1.00 0.00 C ATOM 126 CE1 HIS A 8 6.507 5.468 -1.413 1.00 0.00 C ATOM 127 NE2 HIS A 8 7.441 4.589 -1.037 1.00 0.00 N ATOM 0 H HIS A 8 3.583 2.496 -1.053 1.00 0.00 H new ATOM 0 HA HIS A 8 3.497 4.063 -3.459 1.00 0.00 H new ATOM 0 HB2 HIS A 8 5.112 1.581 -2.659 1.00 0.00 H new ATOM 0 HB3 HIS A 8 5.401 2.509 -4.117 1.00 0.00 H new ATOM 0 HD2 HIS A 8 7.588 2.445 -1.504 1.00 0.00 H new ATOM 0 HE1 HIS A 8 6.513 6.513 -1.141 1.00 0.00 H new ATOM 0 HE2 HIS A 8 8.263 4.767 -0.459 1.00 0.00 H new ATOM 135 N GLN A 9 2.324 0.996 -3.567 1.00 0.00 N ATOM 136 CA GLN A 9 1.561 0.104 -4.432 1.00 0.00 C ATOM 137 C GLN A 9 0.171 0.660 -4.678 1.00 0.00 C ATOM 138 O GLN A 9 -0.444 0.400 -5.711 1.00 0.00 O ATOM 139 CB GLN A 9 1.465 -1.289 -3.812 1.00 0.00 C ATOM 140 CG GLN A 9 2.874 -1.812 -3.493 1.00 0.00 C ATOM 141 CD GLN A 9 3.275 -2.895 -4.490 1.00 0.00 C ATOM 142 OE1 GLN A 9 3.663 -3.990 -4.088 1.00 0.00 O ATOM 143 NE2 GLN A 9 3.230 -2.648 -5.763 1.00 0.00 N ATOM 0 H GLN A 9 2.478 0.652 -2.619 1.00 0.00 H new ATOM 0 HA GLN A 9 2.081 0.028 -5.387 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.866 -1.252 -2.902 1.00 0.00 H new ATOM 0 HB3 GLN A 9 0.961 -1.969 -4.499 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.591 -0.992 -3.529 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.900 -2.213 -2.480 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.908 -1.739 -6.095 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.517 -3.363 -6.432 1.00 0.00 H new ATOM 152 N ARG A 10 -0.316 1.434 -3.722 1.00 0.00 N ATOM 153 CA ARG A 10 -1.636 2.038 -3.841 1.00 0.00 C ATOM 154 C ARG A 10 -1.623 3.141 -4.902 1.00 0.00 C ATOM 155 O ARG A 10 -2.672 3.497 -5.438 1.00 0.00 O ATOM 156 CB ARG A 10 -2.066 2.627 -2.496 1.00 0.00 C ATOM 157 CG ARG A 10 -2.764 1.549 -1.652 1.00 0.00 C ATOM 158 CD ARG A 10 -4.285 1.715 -1.726 1.00 0.00 C ATOM 159 NE ARG A 10 -4.717 1.968 -3.101 1.00 0.00 N ATOM 160 CZ ARG A 10 -5.972 1.735 -3.485 1.00 0.00 C ATOM 161 NH1 ARG A 10 -6.332 1.967 -4.718 1.00 0.00 N1+ ATOM 162 NH2 ARG A 10 -6.847 1.282 -2.624 1.00 0.00 N ATOM 0 H ARG A 10 0.179 1.659 -2.859 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.344 1.266 -4.140 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.197 3.012 -1.963 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.740 3.469 -2.656 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.482 0.559 -2.010 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.434 1.619 -0.616 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.772 0.816 -1.347 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.596 2.540 -1.085 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.045 2.329 -3.778 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.653 2.327 -5.388 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.293 1.788 -5.011 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.569 1.107 -1.658 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.807 1.104 -2.918 1.00 0.00 H new