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= 0.633 F(o=-0.031,f=0.63) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 3.791 4.600 2.467 1.00 99.99 N ATOM 13 CA ASP A 2 4.805 3.721 1.836 1.00 99.99 C ATOM 14 C ASP A 2 4.434 3.270 0.409 1.00 99.99 C ATOM 15 O ASP A 2 5.286 3.229 -0.474 1.00 99.99 O ATOM 16 CB ASP A 2 5.166 2.518 2.726 1.00 99.99 C ATOM 17 CG ASP A 2 3.957 1.678 3.150 1.00 99.99 C ATOM 18 OD1 ASP A 2 3.570 0.805 2.347 1.00 99.99 O ATOM 19 OD2 ASP A 2 3.310 2.110 4.128 1.00 99.99 O ATOM 0 HA ASP A 2 5.695 4.342 1.735 1.00 99.99 H new ATOM 0 HB2 ASP A 2 5.870 1.881 2.191 1.00 99.99 H new ATOM 0 HB3 ASP A 2 5.677 2.879 3.619 1.00 99.99 H new ATOM 21 N GLU A 3 3.137 3.086 0.169 1.00 99.99 N ATOM 22 CA GLU A 3 2.604 2.696 -1.144 1.00 99.99 C ATOM 23 C GLU A 3 1.729 3.857 -1.641 1.00 99.99 C ATOM 24 O GLU A 3 0.524 3.926 -1.390 1.00 99.99 O ATOM 25 CB GLU A 3 1.815 1.390 -0.997 1.00 99.99 C ATOM 26 CG GLU A 3 1.739 0.596 -2.306 1.00 99.99 C ATOM 27 CD GLU A 3 1.006 1.320 -3.435 1.00 99.99 C ATOM 28 OE1 GLU A 3 -0.235 1.199 -3.471 1.00 99.99 O ATOM 29 OE2 GLU A 3 1.712 1.949 -4.252 1.00 99.99 O ATOM 0 H GLU A 3 2.418 3.203 0.883 1.00 99.99 H new ATOM 0 HA GLU A 3 3.393 2.511 -1.872 1.00 99.99 H new ATOM 0 HB2 GLU A 3 2.281 0.773 -0.229 1.00 99.99 H new ATOM 0 HB3 GLU A 3 0.805 1.617 -0.655 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.751 0.363 -2.636 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.240 -0.354 -2.114 1.00 99.99 H new ATOM 31 N ALA A 4 2.401 4.741 -2.380 1.00 99.99 N ATOM 32 CA ALA A 4 1.855 6.034 -2.836 1.00 99.99 C ATOM 33 C ALA A 4 0.587 5.943 -3.698 1.00 99.99 C ATOM 34 O ALA A 4 -0.298 6.787 -3.548 1.00 99.99 O ATOM 35 CB ALA A 4 2.946 6.799 -3.587 1.00 99.99 C ATOM 0 H ALA A 4 3.360 4.581 -2.688 1.00 99.99 H new ATOM 0 HA ALA A 4 1.543 6.562 -1.935 1.00 99.99 H new ATOM 0 HB1 ALA A 4 2.551 7.756 -3.928 1.00 99.99 H new ATOM 0 HB2 ALA A 4 3.792 6.972 -2.922 1.00 99.99 H new ATOM 0 HB3 ALA A 4 3.273 6.215 -4.447 1.00 99.99 H new ATOM 118 N GLN A 15 1.287 -3.092 1.241 1.00 99.99 N ATOM 119 CA GLN A 15 2.554 -2.949 1.987 1.00 99.99 C ATOM 120 C GLN A 15 3.703 -3.763 1.373 1.00 99.99 C ATOM 121 O GLN A 15 4.865 -3.380 1.512 1.00 99.99 O ATOM 122 CB GLN A 15 2.376 -3.341 3.462 1.00 99.99 C ATOM 123 CG GLN A 15 1.280 -2.559 4.201 1.00 99.99 C ATOM 124 CD GLN A 15 1.435 -1.038 4.088 1.00 99.99 C ATOM 125 OE1 GLN A 15 0.742 -0.481 3.100 1.00 99.99 O flip ATOM 126 NE2 GLN A 15 2.158 -0.411 4.861 1.00 99.99 N flip ATOM 0 HA GLN A 15 2.824 -1.895 1.921 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.145 -4.405 3.517 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.323 -3.193 3.981 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.307 -2.848 3.803 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.290 -2.840 5.254 1.00 99.99 H new ATOM 0 HE21 GLN A 15 2.663 -0.902 5.599 1.00 99.99 H new ATOM 0 HE22 GLN A 15 2.253 0.600 4.764 1.00 99.99 H new ATOM 130 N VAL A 16 3.349 -4.875 0.724 1.00 99.99 N ATOM 131 CA VAL A 16 4.293 -5.765 0.015 1.00 99.99 C ATOM 132 C VAL A 16 4.931 -5.046 -1.189 1.00 99.99 C ATOM 133 O VAL A 16 6.124 -5.224 -1.435 1.00 99.99 O ATOM 134 CB VAL A 16 3.586 -7.079 -0.394 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.502 -8.039 -1.164 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.059 -7.833 0.831 1.00 99.99 C ATOM 0 H VAL A 16 2.382 -5.195 0.671 1.00 99.99 H new ATOM 0 HA VAL A 16 5.107 -6.027 0.691 1.00 99.99 H new ATOM 0 HB VAL A 16 2.767 -6.769 -1.043 1.00 99.99 H new ATOM 0 HG11 VAL A 16 3.948 -8.942 -1.422 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.853 -7.555 -2.075 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.357 -8.304 -0.542 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.568 -8.751 0.509 1.00 99.99 H new ATOM 0 HG22 VAL A 16 3.890 -8.078 1.492 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.344 -7.206 1.364 1.00 99.99 H new ATOM 138 N ALA A 17 4.151 -4.195 -1.862 1.00 99.99 N ATOM 139 CA ALA A 17 4.585 -3.496 -3.087 1.00 99.99 C ATOM 140 C ALA A 17 5.827 -2.592 -2.920 1.00 99.99 C ATOM 141 O ALA A 17 6.666 -2.633 -3.819 1.00 99.99 O ATOM 142 CB ALA A 17 3.404 -2.762 -3.737 1.00 99.99 C ATOM 0 H ALA A 17 3.199 -3.967 -1.577 1.00 99.99 H new ATOM 0 HA ALA A 17 4.928 -4.275 -3.767 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.744 -2.253 -4.639 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.627 -3.481 -3.997 1.00 99.99 H new ATOM 0 HB3 ALA A 17 3.001 -2.030 -3.037 1.00 99.99 H new ATOM 144 N PRO A 18 5.990 -1.814 -1.832 1.00 99.99 N ATOM 145 CA PRO A 18 7.283 -1.167 -1.535 1.00 99.99 C ATOM 146 C PRO A 18 8.257 -2.076 -0.767 1.00 99.99 C ATOM 147 O PRO A 18 9.444 -2.107 -1.090 1.00 99.99 O ATOM 148 CB PRO A 18 6.925 0.101 -0.755 1.00 99.99 C ATOM 149 CG PRO A 18 5.643 -0.285 -0.020 1.00 99.99 C ATOM 150 CD PRO A 18 4.925 -1.191 -1.020 1.00 99.99 C ATOM 0 HA PRO A 18 7.824 -0.938 -2.453 1.00 99.99 H new ATOM 0 HB2 PRO A 18 7.717 0.383 -0.061 1.00 99.99 H new ATOM 0 HB3 PRO A 18 6.767 0.950 -1.420 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.856 -0.805 0.914 1.00 99.99 H new ATOM 0 HG3 PRO A 18 5.044 0.590 0.232 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.331 -1.947 -0.507 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.240 -0.618 -1.645 1.00 99.99 H new ATOM 151 N ALA A 19 7.725 -2.820 0.206 1.00 99.99 N ATOM 152 CA ALA A 19 8.505 -3.724 1.067 1.00 99.99 C ATOM 153 C ALA A 19 7.936 -5.146 0.973 1.00 99.99 C ATOM 154 O ALA A 19 8.496 -5.909 0.157 1.00 99.99 O ATOM 155 CB ALA A 19 8.508 -3.186 2.504 1.00 99.99 C ATOM 0 H ALA A 19 6.729 -2.814 0.424 1.00 99.99 H new ATOM 0 HA ALA A 19 9.541 -3.768 0.732 1.00 99.99 H new ATOM 0 HB1 ALA A 19 9.085 -3.855 3.142 1.00 99.99 H new ATOM 0 HB2 ALA A 19 8.957 -2.193 2.520 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.484 -3.127 2.873 1.00 99.99 H new