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= -0.58 X(o=-0.58,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 4.593 6.053 2.483 1.00 99.99 N ATOM 13 CA ASP A 2 5.015 4.702 2.900 1.00 99.99 C ATOM 14 C ASP A 2 4.781 3.640 1.813 1.00 99.99 C ATOM 15 O ASP A 2 5.562 2.695 1.700 1.00 99.99 O ATOM 16 CB ASP A 2 4.328 4.297 4.215 1.00 99.99 C ATOM 17 CG ASP A 2 2.796 4.345 4.167 1.00 99.99 C ATOM 18 OD1 ASP A 2 2.204 3.319 3.769 1.00 99.99 O ATOM 19 OD2 ASP A 2 2.253 5.409 4.539 1.00 99.99 O ATOM 0 HA ASP A 2 6.092 4.749 3.064 1.00 99.99 H new ATOM 0 HB2 ASP A 2 4.640 3.286 4.478 1.00 99.99 H new ATOM 0 HB3 ASP A 2 4.676 4.956 5.011 1.00 99.99 H new ATOM 21 N GLU A 3 3.715 3.837 1.036 1.00 99.99 N ATOM 22 CA GLU A 3 3.350 2.945 -0.071 1.00 99.99 C ATOM 23 C GLU A 3 3.253 3.791 -1.344 1.00 99.99 C ATOM 24 O GLU A 3 2.340 4.603 -1.505 1.00 99.99 O ATOM 25 CB GLU A 3 2.015 2.271 0.254 1.00 99.99 C ATOM 26 CG GLU A 3 1.942 0.835 -0.270 1.00 99.99 C ATOM 27 CD GLU A 3 1.901 0.708 -1.795 1.00 99.99 C ATOM 28 OE1 GLU A 3 2.993 0.686 -2.402 1.00 99.99 O ATOM 29 OE2 GLU A 3 0.775 0.578 -2.317 1.00 99.99 O ATOM 0 H GLU A 3 3.076 4.623 1.156 1.00 99.99 H new ATOM 0 HA GLU A 3 4.096 2.164 -0.218 1.00 99.99 H new ATOM 0 HB2 GLU A 3 1.866 2.269 1.334 1.00 99.99 H new ATOM 0 HB3 GLU A 3 1.202 2.854 -0.179 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.805 0.283 0.103 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.054 0.357 0.144 1.00 99.99 H new ATOM 31 N ALA A 4 4.255 3.586 -2.200 1.00 99.99 N ATOM 32 CA ALA A 4 4.444 4.336 -3.456 1.00 99.99 C ATOM 33 C ALA A 4 3.228 4.284 -4.395 1.00 99.99 C ATOM 34 O ALA A 4 2.867 5.311 -4.970 1.00 99.99 O ATOM 35 CB ALA A 4 5.688 3.806 -4.173 1.00 99.99 C ATOM 0 H ALA A 4 4.976 2.881 -2.042 1.00 99.99 H new ATOM 0 HA ALA A 4 4.570 5.385 -3.187 1.00 99.99 H new ATOM 0 HB1 ALA A 4 5.834 4.356 -5.103 1.00 99.99 H new ATOM 0 HB2 ALA A 4 6.560 3.937 -3.533 1.00 99.99 H new ATOM 0 HB3 ALA A 4 5.557 2.747 -4.395 1.00 99.99 H new ATOM 118 N GLN A 15 1.279 -3.033 1.189 1.00 99.99 N ATOM 119 CA GLN A 15 2.586 -2.927 1.867 1.00 99.99 C ATOM 120 C GLN A 15 3.691 -3.833 1.305 1.00 99.99 C ATOM 121 O GLN A 15 4.868 -3.583 1.564 1.00 99.99 O ATOM 122 CB GLN A 15 2.425 -3.163 3.373 1.00 99.99 C ATOM 123 CG GLN A 15 1.888 -1.928 4.106 1.00 99.99 C ATOM 124 CD GLN A 15 2.901 -0.777 4.129 1.00 99.99 C ATOM 125 OE1 GLN A 15 3.739 -0.694 5.025 1.00 99.99 O ATOM 126 NE2 GLN A 15 2.805 0.098 3.131 1.00 99.99 N ATOM 0 HA GLN A 15 2.924 -1.909 1.671 1.00 99.99 H new ATOM 0 HB2 GLN A 15 1.748 -4.001 3.536 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.388 -3.444 3.799 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.971 -1.592 3.622 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.628 -2.200 5.129 1.00 99.99 H new ATOM 0 HE21 GLN A 15 2.089 -0.022 2.415 1.00 99.99 H new ATOM 0 HE22 GLN A 15 3.448 0.889 3.082 1.00 99.99 H new ATOM 130 N VAL A 16 3.296 -4.893 0.597 1.00 99.99 N ATOM 131 CA VAL A 16 4.228 -5.806 -0.100 1.00 99.99 C ATOM 132 C VAL A 16 4.976 -5.063 -1.226 1.00 99.99 C ATOM 133 O VAL A 16 6.174 -5.285 -1.403 1.00 99.99 O ATOM 134 CB VAL A 16 3.482 -7.062 -0.607 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.383 -8.021 -1.395 1.00 99.99 C ATOM 136 CG2 VAL A 16 2.885 -7.854 0.560 1.00 99.99 C ATOM 0 H VAL A 16 2.315 -5.151 0.485 1.00 99.99 H new ATOM 0 HA VAL A 16 4.983 -6.151 0.606 1.00 99.99 H new ATOM 0 HB VAL A 16 2.702 -6.683 -1.268 1.00 99.99 H new ATOM 0 HG11 VAL A 16 3.800 -8.882 -1.723 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.790 -7.506 -2.265 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.201 -8.358 -0.758 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.366 -8.732 0.176 1.00 99.99 H new ATOM 0 HG22 VAL A 16 3.683 -8.169 1.232 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.180 -7.225 1.104 1.00 99.99 H new ATOM 138 N ALA A 17 4.281 -4.142 -1.900 1.00 99.99 N ATOM 139 CA ALA A 17 4.835 -3.373 -3.029 1.00 99.99 C ATOM 140 C ALA A 17 6.068 -2.509 -2.687 1.00 99.99 C ATOM 141 O ALA A 17 6.998 -2.533 -3.492 1.00 99.99 O ATOM 142 CB ALA A 17 3.730 -2.567 -3.730 1.00 99.99 C ATOM 0 H ALA A 17 3.314 -3.904 -1.680 1.00 99.99 H new ATOM 0 HA ALA A 17 5.225 -4.113 -3.728 1.00 99.99 H new ATOM 0 HB1 ALA A 17 4.160 -2.006 -4.560 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.967 -3.248 -4.108 1.00 99.99 H new ATOM 0 HB3 ALA A 17 3.279 -1.874 -3.020 1.00 99.99 H new ATOM 144 N PRO A 18 6.132 -1.784 -1.553 1.00 99.99 N ATOM 145 CA PRO A 18 7.386 -1.143 -1.112 1.00 99.99 C ATOM 146 C PRO A 18 8.328 -2.100 -0.360 1.00 99.99 C ATOM 147 O PRO A 18 9.537 -2.075 -0.592 1.00 99.99 O ATOM 148 CB PRO A 18 6.948 0.046 -0.254 1.00 99.99 C ATOM 149 CG PRO A 18 5.628 -0.423 0.356 1.00 99.99 C ATOM 150 CD PRO A 18 5.001 -1.254 -0.765 1.00 99.99 C ATOM 0 HA PRO A 18 7.983 -0.825 -1.967 1.00 99.99 H new ATOM 0 HB2 PRO A 18 7.685 0.280 0.514 1.00 99.99 H new ATOM 0 HB3 PRO A 18 6.816 0.947 -0.853 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.789 -1.017 1.256 1.00 99.99 H new ATOM 0 HG3 PRO A 18 4.993 0.417 0.638 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.394 -2.063 -0.359 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.345 -0.643 -1.385 1.00 99.99 H new ATOM 151 N ALA A 19 7.745 -2.947 0.493 1.00 99.99 N ATOM 152 CA ALA A 19 8.479 -3.921 1.316 1.00 99.99 C ATOM 153 C ALA A 19 7.941 -5.332 1.037 1.00 99.99 C ATOM 154 O ALA A 19 8.579 -6.008 0.203 1.00 99.99 O ATOM 155 CB ALA A 19 8.366 -3.531 2.795 1.00 99.99 C ATOM 0 H ALA A 19 6.736 -2.978 0.636 1.00 99.99 H new ATOM 0 HA ALA A 19 9.538 -3.918 1.060 1.00 99.99 H new ATOM 0 HB1 ALA A 19 8.910 -4.253 3.404 1.00 99.99 H new ATOM 0 HB2 ALA A 19 8.791 -2.538 2.943 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.317 -3.524 3.090 1.00 99.99 H new