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= -0.32 X(o=-0.32,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 5.163 5.346 2.828 1.00 99.99 N ATOM 13 CA ASP A 2 5.870 4.158 2.311 1.00 99.99 C ATOM 14 C ASP A 2 5.266 3.588 1.017 1.00 99.99 C ATOM 15 O ASP A 2 6.015 3.196 0.123 1.00 99.99 O ATOM 16 CB ASP A 2 5.969 3.066 3.388 1.00 99.99 C ATOM 17 CG ASP A 2 4.625 2.456 3.804 1.00 99.99 C ATOM 18 OD1 ASP A 2 4.016 2.999 4.752 1.00 99.99 O ATOM 19 OD2 ASP A 2 4.243 1.451 3.166 1.00 99.99 O ATOM 0 HA ASP A 2 6.872 4.501 2.051 1.00 99.99 H new ATOM 0 HB2 ASP A 2 6.616 2.270 3.021 1.00 99.99 H new ATOM 0 HB3 ASP A 2 6.451 3.487 4.270 1.00 99.99 H new ATOM 21 N GLU A 3 3.935 3.634 0.916 1.00 99.99 N ATOM 22 CA GLU A 3 3.215 3.088 -0.243 1.00 99.99 C ATOM 23 C GLU A 3 2.576 4.265 -0.989 1.00 99.99 C ATOM 24 O GLU A 3 1.394 4.583 -0.836 1.00 99.99 O ATOM 25 CB GLU A 3 2.179 2.075 0.263 1.00 99.99 C ATOM 26 CG GLU A 3 1.868 0.979 -0.759 1.00 99.99 C ATOM 27 CD GLU A 3 1.279 1.503 -2.068 1.00 99.99 C ATOM 28 OE1 GLU A 3 0.041 1.649 -2.108 1.00 99.99 O ATOM 29 OE2 GLU A 3 2.079 1.726 -3.000 1.00 99.99 O ATOM 0 H GLU A 3 3.329 4.046 1.626 1.00 99.99 H new ATOM 0 HA GLU A 3 3.874 2.563 -0.935 1.00 99.99 H new ATOM 0 HB2 GLU A 3 2.546 1.615 1.181 1.00 99.99 H new ATOM 0 HB3 GLU A 3 1.258 2.600 0.516 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.784 0.430 -0.978 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.169 0.270 -0.315 1.00 99.99 H new ATOM 31 N ALA A 4 3.420 4.858 -1.835 1.00 99.99 N ATOM 32 CA ALA A 4 3.132 6.105 -2.566 1.00 99.99 C ATOM 33 C ALA A 4 1.958 6.016 -3.551 1.00 99.99 C ATOM 34 O ALA A 4 1.219 6.991 -3.690 1.00 99.99 O ATOM 35 CB ALA A 4 4.401 6.563 -3.293 1.00 99.99 C ATOM 0 H ALA A 4 4.345 4.480 -2.039 1.00 99.99 H new ATOM 0 HA ALA A 4 2.820 6.835 -1.819 1.00 99.99 H new ATOM 0 HB1 ALA A 4 4.196 7.485 -3.836 1.00 99.99 H new ATOM 0 HB2 ALA A 4 5.194 6.739 -2.566 1.00 99.99 H new ATOM 0 HB3 ALA A 4 4.717 5.791 -3.995 1.00 99.99 H new ATOM 118 N GLN A 15 1.301 -3.079 1.173 1.00 99.99 N ATOM 119 CA GLN A 15 2.591 -2.931 1.874 1.00 99.99 C ATOM 120 C GLN A 15 3.712 -3.809 1.298 1.00 99.99 C ATOM 121 O GLN A 15 4.888 -3.496 1.491 1.00 99.99 O ATOM 122 CB GLN A 15 2.433 -3.194 3.378 1.00 99.99 C ATOM 123 CG GLN A 15 1.470 -2.225 4.082 1.00 99.99 C ATOM 124 CD GLN A 15 1.860 -0.751 3.932 1.00 99.99 C ATOM 125 OE1 GLN A 15 2.609 -0.207 4.742 1.00 99.99 O ATOM 126 NE2 GLN A 15 1.311 -0.127 2.893 1.00 99.99 N ATOM 0 HA GLN A 15 2.894 -1.896 1.715 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.077 -4.214 3.523 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.412 -3.127 3.853 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.467 -2.369 3.681 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.428 -2.475 5.142 1.00 99.99 H new ATOM 0 HE21 GLN A 15 0.698 -0.637 2.258 1.00 99.99 H new ATOM 0 HE22 GLN A 15 1.504 0.862 2.732 1.00 99.99 H new ATOM 130 N VAL A 16 3.328 -4.902 0.633 1.00 99.99 N ATOM 131 CA VAL A 16 4.258 -5.810 -0.072 1.00 99.99 C ATOM 132 C VAL A 16 4.959 -5.078 -1.235 1.00 99.99 C ATOM 133 O VAL A 16 6.148 -5.305 -1.462 1.00 99.99 O ATOM 134 CB VAL A 16 3.524 -7.091 -0.531 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.422 -8.050 -1.322 1.00 99.99 C ATOM 136 CG2 VAL A 16 2.978 -7.870 0.671 1.00 99.99 C ATOM 0 H VAL A 16 2.352 -5.191 0.564 1.00 99.99 H new ATOM 0 HA VAL A 16 5.040 -6.123 0.619 1.00 99.99 H new ATOM 0 HB VAL A 16 2.719 -6.742 -1.177 1.00 99.99 H new ATOM 0 HG11 VAL A 16 3.847 -8.929 -1.615 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.795 -7.547 -2.214 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.263 -8.357 -0.700 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.466 -8.767 0.321 1.00 99.99 H new ATOM 0 HG22 VAL A 16 3.802 -8.154 1.325 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.277 -7.244 1.222 1.00 99.99 H new ATOM 138 N ALA A 17 4.235 -4.166 -1.895 1.00 99.99 N ATOM 139 CA ALA A 17 4.769 -3.370 -3.018 1.00 99.99 C ATOM 140 C ALA A 17 6.002 -2.523 -2.637 1.00 99.99 C ATOM 141 O ALA A 17 6.897 -2.413 -3.474 1.00 99.99 O ATOM 142 CB ALA A 17 3.658 -2.543 -3.679 1.00 99.99 C ATOM 0 H ALA A 17 3.263 -3.956 -1.669 1.00 99.99 H new ATOM 0 HA ALA A 17 5.139 -4.077 -3.761 1.00 99.99 H new ATOM 0 HB1 ALA A 17 4.076 -1.965 -4.503 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.885 -3.211 -4.059 1.00 99.99 H new ATOM 0 HB3 ALA A 17 3.223 -1.865 -2.945 1.00 99.99 H new ATOM 144 N PRO A 18 6.074 -1.936 -1.426 1.00 99.99 N ATOM 145 CA PRO A 18 7.368 -1.544 -0.830 1.00 99.99 C ATOM 146 C PRO A 18 8.209 -2.803 -0.548 1.00 99.99 C ATOM 147 O PRO A 18 9.027 -3.177 -1.387 1.00 99.99 O ATOM 148 CB PRO A 18 7.007 -0.748 0.430 1.00 99.99 C ATOM 149 CG PRO A 18 5.678 -0.105 0.053 1.00 99.99 C ATOM 150 CD PRO A 18 4.984 -1.193 -0.764 1.00 99.99 C ATOM 0 HA PRO A 18 7.984 -0.929 -1.486 1.00 99.99 H new ATOM 0 HB2 PRO A 18 6.911 -1.394 1.303 1.00 99.99 H new ATOM 0 HB3 PRO A 18 7.765 -0.001 0.668 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.098 0.168 0.935 1.00 99.99 H new ATOM 0 HG3 PRO A 18 5.822 0.806 -0.529 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.393 -1.848 -0.125 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.301 -0.761 -1.496 1.00 99.99 H new ATOM 151 N ALA A 19 7.943 -3.465 0.583 1.00 99.99 N ATOM 152 CA ALA A 19 8.617 -4.715 0.973 1.00 99.99 C ATOM 153 C ALA A 19 7.580 -5.818 1.223 1.00 99.99 C ATOM 154 O ALA A 19 7.684 -6.848 0.525 1.00 99.99 O ATOM 155 CB ALA A 19 9.466 -4.476 2.226 1.00 99.99 C ATOM 0 H ALA A 19 7.249 -3.149 1.261 1.00 99.99 H new ATOM 0 HA ALA A 19 9.272 -5.038 0.164 1.00 99.99 H new ATOM 0 HB1 ALA A 19 9.963 -5.403 2.511 1.00 99.99 H new ATOM 0 HB2 ALA A 19 10.215 -3.712 2.018 1.00 99.99 H new ATOM 0 HB3 ALA A 19 8.825 -4.142 3.042 1.00 99.99 H new