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= -0.0551 K(o=-0.055,f=0.73) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 3.750 5.904 1.652 1.00 99.99 N ATOM 13 CA ASP A 2 4.588 4.688 1.696 1.00 99.99 C ATOM 14 C ASP A 2 4.283 3.725 0.537 1.00 99.99 C ATOM 15 O ASP A 2 5.200 3.131 -0.029 1.00 99.99 O ATOM 16 CB ASP A 2 4.461 3.985 3.057 1.00 99.99 C ATOM 17 CG ASP A 2 3.044 3.506 3.398 1.00 99.99 C ATOM 18 OD1 ASP A 2 2.300 4.309 4.001 1.00 99.99 O ATOM 19 OD2 ASP A 2 2.746 2.340 3.062 1.00 99.99 O ATOM 0 HA ASP A 2 5.623 5.006 1.572 1.00 99.99 H new ATOM 0 HB2 ASP A 2 5.134 3.128 3.073 1.00 99.99 H new ATOM 0 HB3 ASP A 2 4.797 4.668 3.837 1.00 99.99 H new ATOM 21 N GLU A 3 2.994 3.615 0.207 1.00 99.99 N ATOM 22 CA GLU A 3 2.527 2.914 -0.995 1.00 99.99 C ATOM 23 C GLU A 3 1.624 3.908 -1.739 1.00 99.99 C ATOM 24 O GLU A 3 0.436 4.059 -1.451 1.00 99.99 O ATOM 25 CB GLU A 3 1.818 1.622 -0.580 1.00 99.99 C ATOM 26 CG GLU A 3 1.723 0.626 -1.740 1.00 99.99 C ATOM 27 CD GLU A 3 0.722 1.006 -2.832 1.00 99.99 C ATOM 28 OE1 GLU A 3 -0.383 1.465 -2.471 1.00 99.99 O ATOM 29 OE2 GLU A 3 1.094 0.823 -4.009 1.00 99.99 O ATOM 0 H GLU A 3 2.240 4.011 0.768 1.00 99.99 H new ATOM 0 HA GLU A 3 3.333 2.605 -1.661 1.00 99.99 H new ATOM 0 HB2 GLU A 3 2.356 1.163 0.250 1.00 99.99 H new ATOM 0 HB3 GLU A 3 0.816 1.857 -0.220 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.709 0.521 -2.192 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.450 -0.351 -1.340 1.00 99.99 H new ATOM 31 N ALA A 4 2.283 4.613 -2.659 1.00 99.99 N ATOM 32 CA ALA A 4 1.733 5.775 -3.380 1.00 99.99 C ATOM 33 C ALA A 4 0.495 5.497 -4.244 1.00 99.99 C ATOM 34 O ALA A 4 -0.383 6.356 -4.318 1.00 99.99 O ATOM 35 CB ALA A 4 2.840 6.398 -4.235 1.00 99.99 C ATOM 0 H ALA A 4 3.239 4.391 -2.935 1.00 99.99 H new ATOM 0 HA ALA A 4 1.380 6.461 -2.610 1.00 99.99 H new ATOM 0 HB1 ALA A 4 2.443 7.259 -4.773 1.00 99.99 H new ATOM 0 HB2 ALA A 4 3.660 6.718 -3.592 1.00 99.99 H new ATOM 0 HB3 ALA A 4 3.206 5.661 -4.950 1.00 99.99 H new ATOM 118 N GLN A 15 1.308 -3.079 1.220 1.00 99.99 N ATOM 119 CA GLN A 15 2.597 -2.901 1.915 1.00 99.99 C ATOM 120 C GLN A 15 3.736 -3.765 1.351 1.00 99.99 C ATOM 121 O GLN A 15 4.906 -3.431 1.542 1.00 99.99 O ATOM 122 CB GLN A 15 2.443 -3.137 3.425 1.00 99.99 C ATOM 123 CG GLN A 15 1.393 -2.238 4.099 1.00 99.99 C ATOM 124 CD GLN A 15 1.580 -0.742 3.823 1.00 99.99 C ATOM 125 OE1 GLN A 15 2.337 -0.060 4.510 1.00 99.99 O ATOM 126 NE2 GLN A 15 0.867 -0.265 2.803 1.00 99.99 N ATOM 0 HA GLN A 15 2.885 -1.865 1.736 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.174 -4.180 3.593 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.407 -2.975 3.907 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.402 -2.538 3.759 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.425 -2.405 5.176 1.00 99.99 H new ATOM 0 HE21 GLN A 15 0.256 -0.887 2.273 1.00 99.99 H new ATOM 0 HE22 GLN A 15 0.932 0.722 2.553 1.00 99.99 H new ATOM 130 N VAL A 16 3.375 -4.874 0.698 1.00 99.99 N ATOM 131 CA VAL A 16 4.322 -5.771 0.002 1.00 99.99 C ATOM 132 C VAL A 16 4.989 -5.050 -1.188 1.00 99.99 C ATOM 133 O VAL A 16 6.185 -5.235 -1.413 1.00 99.99 O ATOM 134 CB VAL A 16 3.615 -7.082 -0.409 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.501 -8.021 -1.239 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.169 -7.868 0.827 1.00 99.99 C ATOM 0 H VAL A 16 2.405 -5.184 0.633 1.00 99.99 H new ATOM 0 HA VAL A 16 5.126 -6.043 0.686 1.00 99.99 H new ATOM 0 HB VAL A 16 2.767 -6.766 -1.016 1.00 99.99 H new ATOM 0 HG11 VAL A 16 3.940 -8.921 -1.492 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.809 -7.516 -2.154 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.384 -8.294 -0.661 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.674 -8.787 0.514 1.00 99.99 H new ATOM 0 HG22 VAL A 16 4.039 -8.114 1.436 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.476 -7.263 1.412 1.00 99.99 H new ATOM 138 N ALA A 17 4.226 -4.193 -1.875 1.00 99.99 N ATOM 139 CA ALA A 17 4.698 -3.468 -3.070 1.00 99.99 C ATOM 140 C ALA A 17 5.919 -2.551 -2.831 1.00 99.99 C ATOM 141 O ALA A 17 6.806 -2.581 -3.683 1.00 99.99 O ATOM 142 CB ALA A 17 3.538 -2.738 -3.757 1.00 99.99 C ATOM 0 H ALA A 17 3.261 -3.979 -1.621 1.00 99.99 H new ATOM 0 HA ALA A 17 5.076 -4.230 -3.751 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.909 -2.210 -4.635 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.782 -3.462 -4.061 1.00 99.99 H new ATOM 0 HB3 ALA A 17 3.097 -2.022 -3.063 1.00 99.99 H new ATOM 144 N PRO A 18 6.016 -1.775 -1.734 1.00 99.99 N ATOM 145 CA PRO A 18 7.281 -1.104 -1.374 1.00 99.99 C ATOM 146 C PRO A 18 8.267 -2.021 -0.627 1.00 99.99 C ATOM 147 O PRO A 18 9.456 -2.019 -0.943 1.00 99.99 O ATOM 148 CB PRO A 18 6.868 0.117 -0.546 1.00 99.99 C ATOM 149 CG PRO A 18 5.565 -0.322 0.119 1.00 99.99 C ATOM 150 CD PRO A 18 4.906 -1.199 -0.945 1.00 99.99 C ATOM 0 HA PRO A 18 7.836 -0.815 -2.267 1.00 99.99 H new ATOM 0 HB2 PRO A 18 7.627 0.376 0.192 1.00 99.99 H new ATOM 0 HB3 PRO A 18 6.721 0.996 -1.174 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.750 -0.876 1.039 1.00 99.99 H new ATOM 0 HG3 PRO A 18 4.940 0.531 0.381 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.303 -1.983 -0.487 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.239 -0.613 -1.577 1.00 99.99 H new ATOM 151 N ALA A 19 7.740 -2.812 0.310 1.00 99.99 N ATOM 152 CA ALA A 19 8.530 -3.733 1.142 1.00 99.99 C ATOM 153 C ALA A 19 7.980 -5.159 1.000 1.00 99.99 C ATOM 154 O ALA A 19 8.564 -5.892 0.172 1.00 99.99 O ATOM 155 CB ALA A 19 8.521 -3.245 2.596 1.00 99.99 C ATOM 0 H ALA A 19 6.742 -2.834 0.518 1.00 99.99 H new ATOM 0 HA ALA A 19 9.567 -3.750 0.808 1.00 99.99 H new ATOM 0 HB1 ALA A 19 9.106 -3.927 3.212 1.00 99.99 H new ATOM 0 HB2 ALA A 19 8.955 -2.247 2.647 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.495 -3.214 2.963 1.00 99.99 H new