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= 0.703 F(o=-0.012,f=0.7) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 3.932 4.513 2.366 1.00 99.99 N ATOM 13 CA ASP A 2 4.924 3.483 2.015 1.00 99.99 C ATOM 14 C ASP A 2 4.672 3.003 0.577 1.00 99.99 C ATOM 15 O ASP A 2 5.615 2.898 -0.205 1.00 99.99 O ATOM 16 CB ASP A 2 4.940 2.316 3.015 1.00 99.99 C ATOM 17 CG ASP A 2 3.614 1.559 3.155 1.00 99.99 C ATOM 18 OD1 ASP A 2 3.426 0.590 2.387 1.00 99.99 O ATOM 19 OD2 ASP A 2 2.833 1.955 4.046 1.00 99.99 O ATOM 0 HA ASP A 2 5.917 3.930 2.071 1.00 99.99 H new ATOM 0 HB2 ASP A 2 5.713 1.610 2.712 1.00 99.99 H new ATOM 0 HB3 ASP A 2 5.225 2.701 3.994 1.00 99.99 H new ATOM 21 N GLU A 3 3.389 2.868 0.228 1.00 99.99 N ATOM 22 CA GLU A 3 2.945 2.535 -1.132 1.00 99.99 C ATOM 23 C GLU A 3 2.375 3.829 -1.730 1.00 99.99 C ATOM 24 O GLU A 3 1.192 4.149 -1.602 1.00 99.99 O ATOM 25 CB GLU A 3 1.893 1.420 -1.055 1.00 99.99 C ATOM 26 CG GLU A 3 1.730 0.649 -2.371 1.00 99.99 C ATOM 27 CD GLU A 3 1.242 1.506 -3.539 1.00 99.99 C ATOM 28 OE1 GLU A 3 0.009 1.664 -3.647 1.00 99.99 O ATOM 29 OE2 GLU A 3 2.115 1.954 -4.312 1.00 99.99 O ATOM 0 H GLU A 3 2.620 2.988 0.888 1.00 99.99 H new ATOM 0 HA GLU A 3 3.755 2.167 -1.762 1.00 99.99 H new ATOM 0 HB2 GLU A 3 2.170 0.722 -0.265 1.00 99.99 H new ATOM 0 HB3 GLU A 3 0.933 1.854 -0.775 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.687 0.201 -2.638 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.027 -0.169 -2.216 1.00 99.99 H new ATOM 31 N ALA A 4 3.275 4.526 -2.425 1.00 99.99 N ATOM 32 CA ALA A 4 3.058 5.886 -2.954 1.00 99.99 C ATOM 33 C ALA A 4 1.810 6.057 -3.832 1.00 99.99 C ATOM 34 O ALA A 4 1.108 7.058 -3.682 1.00 99.99 O ATOM 35 CB ALA A 4 4.305 6.322 -3.727 1.00 99.99 C ATOM 0 H ALA A 4 4.200 4.157 -2.645 1.00 99.99 H new ATOM 0 HA ALA A 4 2.878 6.521 -2.086 1.00 99.99 H new ATOM 0 HB1 ALA A 4 4.155 7.327 -4.123 1.00 99.99 H new ATOM 0 HB2 ALA A 4 5.166 6.320 -3.059 1.00 99.99 H new ATOM 0 HB3 ALA A 4 4.483 5.631 -4.551 1.00 99.99 H new ATOM 118 N GLN A 15 1.313 -3.073 1.233 1.00 99.99 N ATOM 119 CA GLN A 15 2.566 -2.947 2.003 1.00 99.99 C ATOM 120 C GLN A 15 3.712 -3.762 1.380 1.00 99.99 C ATOM 121 O GLN A 15 4.875 -3.393 1.524 1.00 99.99 O ATOM 122 CB GLN A 15 2.372 -3.404 3.457 1.00 99.99 C ATOM 123 CG GLN A 15 1.251 -2.689 4.226 1.00 99.99 C ATOM 124 CD GLN A 15 1.399 -1.165 4.253 1.00 99.99 C ATOM 125 OE1 GLN A 15 0.625 -0.514 3.387 1.00 99.99 O flip ATOM 126 NE2 GLN A 15 2.190 -0.616 5.018 1.00 99.99 N flip ATOM 0 HA GLN A 15 2.832 -1.890 1.980 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.166 -4.474 3.460 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.309 -3.258 3.994 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.292 -2.944 3.774 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.230 -3.061 5.250 1.00 99.99 H new ATOM 0 HE21 GLN A 15 2.754 -1.176 5.657 1.00 99.99 H new ATOM 0 HE22 GLN A 15 2.282 0.400 5.013 1.00 99.99 H new ATOM 130 N VAL A 16 3.352 -4.887 0.754 1.00 99.99 N ATOM 131 CA VAL A 16 4.282 -5.771 0.019 1.00 99.99 C ATOM 132 C VAL A 16 4.896 -5.049 -1.197 1.00 99.99 C ATOM 133 O VAL A 16 6.077 -5.242 -1.479 1.00 99.99 O ATOM 134 CB VAL A 16 3.576 -7.091 -0.373 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.467 -8.035 -1.191 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.122 -7.863 0.870 1.00 99.99 C ATOM 0 H VAL A 16 2.388 -5.221 0.740 1.00 99.99 H new ATOM 0 HA VAL A 16 5.112 -6.028 0.677 1.00 99.99 H new ATOM 0 HB VAL A 16 2.726 -6.786 -0.983 1.00 99.99 H new ATOM 0 HG11 VAL A 16 3.912 -8.941 -1.433 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.772 -7.540 -2.113 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.351 -8.296 -0.609 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.629 -8.786 0.565 1.00 99.99 H new ATOM 0 HG22 VAL A 16 3.988 -8.101 1.487 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.425 -7.252 1.443 1.00 99.99 H new ATOM 138 N ALA A 17 4.106 -4.187 -1.847 1.00 99.99 N ATOM 139 CA ALA A 17 4.522 -3.466 -3.063 1.00 99.99 C ATOM 140 C ALA A 17 5.778 -2.582 -2.897 1.00 99.99 C ATOM 141 O ALA A 17 6.539 -2.500 -3.860 1.00 99.99 O ATOM 142 CB ALA A 17 3.337 -2.699 -3.666 1.00 99.99 C ATOM 0 H ALA A 17 3.157 -3.967 -1.546 1.00 99.99 H new ATOM 0 HA ALA A 17 4.839 -4.231 -3.772 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.663 -2.173 -4.563 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.544 -3.400 -3.925 1.00 99.99 H new ATOM 0 HB3 ALA A 17 2.962 -1.979 -2.939 1.00 99.99 H new ATOM 144 N PRO A 18 6.006 -1.915 -1.749 1.00 99.99 N ATOM 145 CA PRO A 18 7.345 -1.381 -1.431 1.00 99.99 C ATOM 146 C PRO A 18 8.262 -2.377 -0.698 1.00 99.99 C ATOM 147 O PRO A 18 9.445 -2.459 -1.026 1.00 99.99 O ATOM 148 CB PRO A 18 7.086 -0.119 -0.604 1.00 99.99 C ATOM 149 CG PRO A 18 5.774 -0.429 0.112 1.00 99.99 C ATOM 150 CD PRO A 18 4.989 -1.222 -0.933 1.00 99.99 C ATOM 0 HA PRO A 18 7.895 -1.170 -2.348 1.00 99.99 H new ATOM 0 HB2 PRO A 18 7.894 0.072 0.102 1.00 99.99 H new ATOM 0 HB3 PRO A 18 7.000 0.765 -1.236 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.937 -1.010 1.020 1.00 99.99 H new ATOM 0 HG3 PRO A 18 5.250 0.481 0.405 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.314 -1.935 -0.459 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.376 -0.562 -1.547 1.00 99.99 H new ATOM 151 N ALA A 19 7.699 -3.121 0.260 1.00 99.99 N ATOM 152 CA ALA A 19 8.450 -4.077 1.092 1.00 99.99 C ATOM 153 C ALA A 19 7.805 -5.469 1.025 1.00 99.99 C ATOM 154 O ALA A 19 8.323 -6.277 0.225 1.00 99.99 O ATOM 155 CB ALA A 19 8.542 -3.546 2.529 1.00 99.99 C ATOM 0 H ALA A 19 6.705 -3.079 0.484 1.00 99.99 H new ATOM 0 HA ALA A 19 9.465 -4.180 0.709 1.00 99.99 H new ATOM 0 HB1 ALA A 19 9.098 -4.254 3.144 1.00 99.99 H new ATOM 0 HB2 ALA A 19 9.055 -2.584 2.529 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.538 -3.422 2.936 1.00 99.99 H new