USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, rem=0, adj=0 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 : amide:sc= 0.0929 X(o=0.093,f=-0.044) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 2.607 6.308 2.101 1.00 99.99 N ATOM 13 CA ASP A 2 3.671 5.286 2.138 1.00 99.99 C ATOM 14 C ASP A 2 3.715 4.380 0.898 1.00 99.99 C ATOM 15 O ASP A 2 4.790 3.917 0.517 1.00 99.99 O ATOM 16 CB ASP A 2 3.556 4.457 3.427 1.00 99.99 C ATOM 17 CG ASP A 2 2.234 3.691 3.563 1.00 99.99 C ATOM 18 OD1 ASP A 2 1.288 4.276 4.133 1.00 99.99 O ATOM 19 OD2 ASP A 2 2.208 2.533 3.097 1.00 99.99 O ATOM 0 HA ASP A 2 4.618 5.825 2.130 1.00 99.99 H new ATOM 0 HB2 ASP A 2 4.381 3.746 3.464 1.00 99.99 H new ATOM 0 HB3 ASP A 2 3.669 5.121 4.284 1.00 99.99 H new ATOM 21 N GLU A 3 2.540 4.124 0.316 1.00 99.99 N ATOM 22 CA GLU A 3 2.395 3.290 -0.886 1.00 99.99 C ATOM 23 C GLU A 3 1.479 4.028 -1.873 1.00 99.99 C ATOM 24 O GLU A 3 0.291 4.227 -1.618 1.00 99.99 O ATOM 25 CB GLU A 3 1.835 1.926 -0.459 1.00 99.99 C ATOM 26 CG GLU A 3 2.009 0.836 -1.518 1.00 99.99 C ATOM 27 CD GLU A 3 1.116 0.996 -2.749 1.00 99.99 C ATOM 28 OE1 GLU A 3 -0.114 1.131 -2.561 1.00 99.99 O ATOM 29 OE2 GLU A 3 1.697 0.974 -3.855 1.00 99.99 O ATOM 0 H GLU A 3 1.655 4.491 0.666 1.00 99.99 H new ATOM 0 HA GLU A 3 3.347 3.114 -1.386 1.00 99.99 H new ATOM 0 HB2 GLU A 3 2.329 1.611 0.460 1.00 99.99 H new ATOM 0 HB3 GLU A 3 0.775 2.033 -0.230 1.00 99.99 H new ATOM 0 HG2 GLU A 3 3.050 0.824 -1.840 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.805 -0.132 -1.061 1.00 99.99 H new ATOM 31 N ALA A 4 2.081 4.366 -3.015 1.00 99.99 N ATOM 32 CA ALA A 4 1.492 5.248 -4.039 1.00 99.99 C ATOM 33 C ALA A 4 0.210 4.735 -4.713 1.00 99.99 C ATOM 34 O ALA A 4 -0.735 5.509 -4.862 1.00 99.99 O ATOM 35 CB ALA A 4 2.549 5.555 -5.103 1.00 99.99 C ATOM 0 H ALA A 4 3.011 4.030 -3.264 1.00 99.99 H new ATOM 0 HA ALA A 4 1.179 6.143 -3.502 1.00 99.99 H new ATOM 0 HB1 ALA A 4 2.120 6.207 -5.864 1.00 99.99 H new ATOM 0 HB2 ALA A 4 3.400 6.051 -4.637 1.00 99.99 H new ATOM 0 HB3 ALA A 4 2.880 4.625 -5.566 1.00 99.99 H new ATOM 118 N GLN A 15 1.306 -3.072 1.255 1.00 99.99 N ATOM 119 CA GLN A 15 2.584 -2.901 1.974 1.00 99.99 C ATOM 120 C GLN A 15 3.745 -3.727 1.401 1.00 99.99 C ATOM 121 O GLN A 15 4.903 -3.346 1.569 1.00 99.99 O ATOM 122 CB GLN A 15 2.405 -3.196 3.470 1.00 99.99 C ATOM 123 CG GLN A 15 1.344 -2.318 4.155 1.00 99.99 C ATOM 124 CD GLN A 15 1.580 -0.815 3.973 1.00 99.99 C ATOM 125 OE1 GLN A 15 2.288 -0.180 4.753 1.00 99.99 O ATOM 126 NE2 GLN A 15 0.966 -0.275 2.924 1.00 99.99 N ATOM 0 HA GLN A 15 2.863 -1.857 1.833 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.131 -4.244 3.594 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.361 -3.055 3.975 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.362 -2.574 3.758 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.327 -2.548 5.220 1.00 99.99 H new ATOM 0 HE21 GLN A 15 0.392 -0.857 2.314 1.00 99.99 H new ATOM 0 HE22 GLN A 15 1.069 0.721 2.729 1.00 99.99 H new ATOM 130 N VAL A 16 3.416 -4.867 0.789 1.00 99.99 N ATOM 131 CA VAL A 16 4.377 -5.757 0.106 1.00 99.99 C ATOM 132 C VAL A 16 4.944 -5.100 -1.166 1.00 99.99 C ATOM 133 O VAL A 16 6.127 -5.278 -1.459 1.00 99.99 O ATOM 134 CB VAL A 16 3.737 -7.144 -0.133 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.556 -8.069 -1.042 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.579 -7.876 1.204 1.00 99.99 C ATOM 0 H VAL A 16 2.456 -5.210 0.750 1.00 99.99 H new ATOM 0 HA VAL A 16 5.241 -5.921 0.749 1.00 99.99 H new ATOM 0 HB VAL A 16 2.785 -6.937 -0.622 1.00 99.99 H new ATOM 0 HG11 VAL A 16 4.036 -9.020 -1.157 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.679 -7.603 -2.019 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.536 -8.243 -0.597 1.00 99.99 H new ATOM 0 HG21 VAL A 16 3.128 -8.853 1.033 1.00 99.99 H new ATOM 0 HG22 VAL A 16 4.558 -8.004 1.666 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.939 -7.292 1.865 1.00 99.99 H new ATOM 138 N ALA A 17 4.116 -4.296 -1.842 1.00 99.99 N ATOM 139 CA ALA A 17 4.490 -3.608 -3.091 1.00 99.99 C ATOM 140 C ALA A 17 5.740 -2.707 -2.976 1.00 99.99 C ATOM 141 O ALA A 17 6.475 -2.637 -3.961 1.00 99.99 O ATOM 142 CB ALA A 17 3.283 -2.865 -3.677 1.00 99.99 C ATOM 0 H ALA A 17 3.162 -4.101 -1.540 1.00 99.99 H new ATOM 0 HA ALA A 17 4.791 -4.388 -3.791 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.577 -2.363 -4.599 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.486 -3.577 -3.890 1.00 99.99 H new ATOM 0 HB3 ALA A 17 2.927 -2.126 -2.959 1.00 99.99 H new ATOM 144 N PRO A 18 5.990 -2.020 -1.845 1.00 99.99 N ATOM 145 CA PRO A 18 7.327 -1.449 -1.584 1.00 99.99 C ATOM 146 C PRO A 18 8.239 -2.346 -0.726 1.00 99.99 C ATOM 147 O PRO A 18 9.440 -2.409 -0.987 1.00 99.99 O ATOM 148 CB PRO A 18 7.051 -0.101 -0.914 1.00 99.99 C ATOM 149 CG PRO A 18 5.765 -0.350 -0.130 1.00 99.99 C ATOM 150 CD PRO A 18 4.983 -1.307 -1.032 1.00 99.99 C ATOM 0 HA PRO A 18 7.888 -1.349 -2.513 1.00 99.99 H new ATOM 0 HB2 PRO A 18 7.870 0.197 -0.259 1.00 99.99 H new ATOM 0 HB3 PRO A 18 6.926 0.694 -1.649 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.968 -0.792 0.846 1.00 99.99 H new ATOM 0 HG3 PRO A 18 5.216 0.575 0.047 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.394 -2.007 -0.439 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.285 -0.761 -1.667 1.00 99.99 H new ATOM 151 N ALA A 19 7.652 -3.043 0.252 1.00 99.99 N ATOM 152 CA ALA A 19 8.391 -3.886 1.207 1.00 99.99 C ATOM 153 C ALA A 19 7.892 -5.335 1.137 1.00 99.99 C ATOM 154 O ALA A 19 8.515 -6.092 0.362 1.00 99.99 O ATOM 155 CB ALA A 19 8.268 -3.287 2.615 1.00 99.99 C ATOM 0 H ALA A 19 6.644 -3.040 0.407 1.00 99.99 H new ATOM 0 HA ALA A 19 9.449 -3.907 0.947 1.00 99.99 H new ATOM 0 HB1 ALA A 19 8.814 -3.909 3.324 1.00 99.99 H new ATOM 0 HB2 ALA A 19 8.685 -2.280 2.620 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.217 -3.246 2.902 1.00 99.99 H new