USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 9 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 15 GLN :FLIP amide:sc= 0.552 F(o=-0.034,f=0.55) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 3.788 5.563 2.737 1.00 99.99 N ATOM 13 CA ASP A 2 4.583 4.321 2.712 1.00 99.99 C ATOM 14 C ASP A 2 4.379 3.575 1.385 1.00 99.99 C ATOM 15 O ASP A 2 5.340 3.069 0.806 1.00 99.99 O ATOM 16 CB ASP A 2 4.267 3.430 3.927 1.00 99.99 C ATOM 17 CG ASP A 2 2.804 2.986 4.036 1.00 99.99 C ATOM 18 OD1 ASP A 2 2.027 3.729 4.672 1.00 99.99 O ATOM 19 OD2 ASP A 2 2.500 1.905 3.488 1.00 99.99 O ATOM 0 HA ASP A 2 5.637 4.588 2.781 1.00 99.99 H new ATOM 0 HB2 ASP A 2 4.899 2.543 3.883 1.00 99.99 H new ATOM 0 HB3 ASP A 2 4.537 3.969 4.835 1.00 99.99 H new ATOM 21 N GLU A 3 3.123 3.545 0.935 1.00 99.99 N ATOM 22 CA GLU A 3 2.718 2.999 -0.366 1.00 99.99 C ATOM 23 C GLU A 3 1.883 4.096 -1.039 1.00 99.99 C ATOM 24 O GLU A 3 0.723 4.336 -0.695 1.00 99.99 O ATOM 25 CB GLU A 3 1.966 1.682 -0.129 1.00 99.99 C ATOM 26 CG GLU A 3 1.651 0.903 -1.408 1.00 99.99 C ATOM 27 CD GLU A 3 0.490 1.469 -2.233 1.00 99.99 C ATOM 28 OE1 GLU A 3 -0.518 1.888 -1.623 1.00 99.99 O ATOM 29 OE2 GLU A 3 0.645 1.453 -3.471 1.00 99.99 O ATOM 0 H GLU A 3 2.339 3.908 1.477 1.00 99.99 H new ATOM 0 HA GLU A 3 3.549 2.748 -1.026 1.00 99.99 H new ATOM 0 HB2 GLU A 3 2.561 1.050 0.531 1.00 99.99 H new ATOM 0 HB3 GLU A 3 1.033 1.898 0.391 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.544 0.879 -2.032 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.421 -0.128 -1.142 1.00 99.99 H new ATOM 31 N ALA A 4 2.574 4.782 -1.950 1.00 99.99 N ATOM 32 CA ALA A 4 2.138 6.046 -2.571 1.00 99.99 C ATOM 33 C ALA A 4 0.801 6.011 -3.324 1.00 99.99 C ATOM 34 O ALA A 4 0.055 6.989 -3.254 1.00 99.99 O ATOM 35 CB ALA A 4 3.244 6.551 -3.500 1.00 99.99 C ATOM 0 H ALA A 4 3.483 4.468 -2.291 1.00 99.99 H new ATOM 0 HA ALA A 4 1.956 6.724 -1.737 1.00 99.99 H new ATOM 0 HB1 ALA A 4 2.930 7.486 -3.964 1.00 99.99 H new ATOM 0 HB2 ALA A 4 4.154 6.719 -2.924 1.00 99.99 H new ATOM 0 HB3 ALA A 4 3.436 5.808 -4.274 1.00 99.99 H new ATOM 118 N GLN A 15 1.304 -3.165 1.173 1.00 99.99 N ATOM 119 CA GLN A 15 2.555 -3.010 1.944 1.00 99.99 C ATOM 120 C GLN A 15 3.731 -3.793 1.337 1.00 99.99 C ATOM 121 O GLN A 15 4.886 -3.419 1.535 1.00 99.99 O ATOM 122 CB GLN A 15 2.378 -3.436 3.409 1.00 99.99 C ATOM 123 CG GLN A 15 1.263 -2.705 4.174 1.00 99.99 C ATOM 124 CD GLN A 15 1.345 -1.177 4.093 1.00 99.99 C ATOM 125 OE1 GLN A 15 0.589 -0.629 3.146 1.00 99.99 O flip ATOM 126 NE2 GLN A 15 2.057 -0.537 4.863 1.00 99.99 N flip ATOM 0 HA GLN A 15 2.790 -1.947 1.899 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.174 -4.506 3.437 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.320 -3.277 3.933 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.298 -3.027 3.783 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.299 -3.005 5.221 1.00 99.99 H new ATOM 0 HE21 GLN A 15 2.612 -1.023 5.567 1.00 99.99 H new ATOM 0 HE22 GLN A 15 2.093 0.480 4.798 1.00 99.99 H new ATOM 130 N VAL A 16 3.407 -4.885 0.637 1.00 99.99 N ATOM 131 CA VAL A 16 4.380 -5.736 -0.079 1.00 99.99 C ATOM 132 C VAL A 16 5.046 -4.957 -1.232 1.00 99.99 C ATOM 133 O VAL A 16 6.246 -5.119 -1.456 1.00 99.99 O ATOM 134 CB VAL A 16 3.701 -7.035 -0.570 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.659 -7.959 -1.335 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.125 -7.842 0.598 1.00 99.99 C ATOM 0 H VAL A 16 2.446 -5.213 0.547 1.00 99.99 H new ATOM 0 HA VAL A 16 5.173 -6.022 0.612 1.00 99.99 H new ATOM 0 HB VAL A 16 2.909 -6.703 -1.241 1.00 99.99 H new ATOM 0 HG11 VAL A 16 4.124 -8.854 -1.654 1.00 99.99 H new ATOM 0 HG12 VAL A 16 5.047 -7.437 -2.210 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.487 -8.243 -0.685 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.655 -8.749 0.217 1.00 99.99 H new ATOM 0 HG22 VAL A 16 3.927 -8.110 1.285 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.382 -7.242 1.124 1.00 99.99 H new ATOM 138 N ALA A 17 4.281 -4.080 -1.888 1.00 99.99 N ATOM 139 CA ALA A 17 4.750 -3.308 -3.054 1.00 99.99 C ATOM 140 C ALA A 17 5.968 -2.399 -2.785 1.00 99.99 C ATOM 141 O ALA A 17 6.855 -2.398 -3.639 1.00 99.99 O ATOM 142 CB ALA A 17 3.584 -2.556 -3.712 1.00 99.99 C ATOM 0 H ALA A 17 3.315 -3.881 -1.628 1.00 99.99 H new ATOM 0 HA ALA A 17 5.131 -4.043 -3.763 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.952 -1.993 -4.570 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.831 -3.271 -4.043 1.00 99.99 H new ATOM 0 HB3 ALA A 17 3.141 -1.870 -2.991 1.00 99.99 H new ATOM 144 N PRO A 18 6.064 -1.663 -1.659 1.00 99.99 N ATOM 145 CA PRO A 18 7.332 -1.012 -1.272 1.00 99.99 C ATOM 146 C PRO A 18 8.310 -1.960 -0.557 1.00 99.99 C ATOM 147 O PRO A 18 9.497 -1.966 -0.881 1.00 99.99 O ATOM 148 CB PRO A 18 6.923 0.180 -0.400 1.00 99.99 C ATOM 149 CG PRO A 18 5.615 -0.276 0.242 1.00 99.99 C ATOM 150 CD PRO A 18 4.954 -1.103 -0.862 1.00 99.99 C ATOM 0 HA PRO A 18 7.890 -0.694 -2.152 1.00 99.99 H new ATOM 0 HB2 PRO A 18 7.680 0.406 0.351 1.00 99.99 H new ATOM 0 HB3 PRO A 18 6.784 1.083 -0.995 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.792 -0.870 1.139 1.00 99.99 H new ATOM 0 HG3 PRO A 18 4.995 0.570 0.537 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.335 -1.895 -0.441 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.302 -0.484 -1.479 1.00 99.99 H new ATOM 151 N ALA A 19 7.778 -2.773 0.362 1.00 99.99 N ATOM 152 CA ALA A 19 8.561 -3.723 1.166 1.00 99.99 C ATOM 153 C ALA A 19 7.994 -5.139 0.993 1.00 99.99 C ATOM 154 O ALA A 19 8.568 -5.862 0.152 1.00 99.99 O ATOM 155 CB ALA A 19 8.568 -3.270 2.631 1.00 99.99 C ATOM 0 H ALA A 19 6.780 -2.791 0.572 1.00 99.99 H new ATOM 0 HA ALA A 19 9.596 -3.745 0.825 1.00 99.99 H new ATOM 0 HB1 ALA A 19 9.148 -3.974 3.227 1.00 99.99 H new ATOM 0 HB2 ALA A 19 9.015 -2.279 2.703 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.545 -3.235 3.006 1.00 99.99 H new