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= 0.0316 X(o=0.032,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 3.316 5.907 1.532 1.00 99.99 N ATOM 13 CA ASP A 2 4.232 4.747 1.569 1.00 99.99 C ATOM 14 C ASP A 2 3.972 3.730 0.446 1.00 99.99 C ATOM 15 O ASP A 2 4.917 3.125 -0.061 1.00 99.99 O ATOM 16 CB ASP A 2 4.226 4.090 2.956 1.00 99.99 C ATOM 17 CG ASP A 2 2.851 3.593 3.415 1.00 99.99 C ATOM 18 OD1 ASP A 2 2.136 4.399 4.050 1.00 99.99 O ATOM 19 OD2 ASP A 2 2.553 2.416 3.125 1.00 99.99 O ATOM 0 HA ASP A 2 5.234 5.133 1.382 1.00 99.99 H new ATOM 0 HB2 ASP A 2 4.919 3.249 2.949 1.00 99.99 H new ATOM 0 HB3 ASP A 2 4.602 4.807 3.686 1.00 99.99 H new ATOM 21 N GLU A 3 2.694 3.533 0.117 1.00 99.99 N ATOM 22 CA GLU A 3 2.287 2.864 -1.126 1.00 99.99 C ATOM 23 C GLU A 3 1.321 3.834 -1.820 1.00 99.99 C ATOM 24 O GLU A 3 0.109 3.823 -1.596 1.00 99.99 O ATOM 25 CB GLU A 3 1.648 1.505 -0.811 1.00 99.99 C ATOM 26 CG GLU A 3 1.651 0.551 -2.010 1.00 99.99 C ATOM 27 CD GLU A 3 0.811 1.025 -3.199 1.00 99.99 C ATOM 28 OE1 GLU A 3 -0.409 0.759 -3.175 1.00 99.99 O ATOM 29 OE2 GLU A 3 1.423 1.608 -4.118 1.00 99.99 O ATOM 0 H GLU A 3 1.912 3.831 0.701 1.00 99.99 H new ATOM 0 HA GLU A 3 3.129 2.643 -1.782 1.00 99.99 H new ATOM 0 HB2 GLU A 3 2.184 1.041 0.017 1.00 99.99 H new ATOM 0 HB3 GLU A 3 0.621 1.660 -0.480 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.679 0.408 -2.342 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.282 -0.422 -1.685 1.00 99.99 H new ATOM 31 N ALA A 4 1.923 4.659 -2.676 1.00 99.99 N ATOM 32 CA ALA A 4 1.275 5.820 -3.319 1.00 99.99 C ATOM 33 C ALA A 4 -0.028 5.524 -4.076 1.00 99.99 C ATOM 34 O ALA A 4 -0.934 6.359 -4.063 1.00 99.99 O ATOM 35 CB ALA A 4 2.285 6.491 -4.255 1.00 99.99 C ATOM 0 H ALA A 4 2.898 4.543 -2.953 1.00 99.99 H new ATOM 0 HA ALA A 4 0.971 6.478 -2.505 1.00 99.99 H new ATOM 0 HB1 ALA A 4 1.819 7.351 -4.737 1.00 99.99 H new ATOM 0 HB2 ALA A 4 3.150 6.822 -3.680 1.00 99.99 H new ATOM 0 HB3 ALA A 4 2.606 5.779 -5.015 1.00 99.99 H new ATOM 118 N GLN A 15 1.288 -3.082 1.236 1.00 99.99 N ATOM 119 CA GLN A 15 2.558 -2.924 1.970 1.00 99.99 C ATOM 120 C GLN A 15 3.700 -3.779 1.392 1.00 99.99 C ATOM 121 O GLN A 15 4.867 -3.438 1.572 1.00 99.99 O ATOM 122 CB GLN A 15 2.372 -3.226 3.465 1.00 99.99 C ATOM 123 CG GLN A 15 1.210 -2.473 4.134 1.00 99.99 C ATOM 124 CD GLN A 15 1.182 -0.966 3.855 1.00 99.99 C ATOM 125 OE1 GLN A 15 0.526 -0.508 2.919 1.00 99.99 O ATOM 126 NE2 GLN A 15 1.879 -0.215 4.702 1.00 99.99 N ATOM 0 HA GLN A 15 2.849 -1.881 1.849 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.211 -4.297 3.588 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.296 -2.980 3.989 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.270 -2.909 3.797 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.266 -2.629 5.211 1.00 99.99 H new ATOM 0 HE21 GLN A 15 2.404 -0.653 5.459 1.00 99.99 H new ATOM 0 HE22 GLN A 15 1.889 0.799 4.595 1.00 99.99 H new ATOM 130 N VAL A 16 3.337 -4.887 0.737 1.00 99.99 N ATOM 131 CA VAL A 16 4.270 -5.786 0.028 1.00 99.99 C ATOM 132 C VAL A 16 4.916 -5.077 -1.179 1.00 99.99 C ATOM 133 O VAL A 16 6.111 -5.254 -1.415 1.00 99.99 O ATOM 134 CB VAL A 16 3.552 -7.102 -0.355 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.396 -8.032 -1.237 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.181 -7.894 0.902 1.00 99.99 C ATOM 0 H VAL A 16 2.366 -5.195 0.680 1.00 99.99 H new ATOM 0 HA VAL A 16 5.090 -6.050 0.695 1.00 99.99 H new ATOM 0 HB VAL A 16 2.672 -6.791 -0.918 1.00 99.99 H new ATOM 0 HG11 VAL A 16 3.827 -8.933 -1.464 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.651 -7.520 -2.165 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.310 -8.304 -0.709 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.677 -8.817 0.615 1.00 99.99 H new ATOM 0 HG22 VAL A 16 4.085 -8.133 1.461 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.516 -7.296 1.526 1.00 99.99 H new ATOM 138 N ALA A 17 4.133 -4.239 -1.868 1.00 99.99 N ATOM 139 CA ALA A 17 4.574 -3.526 -3.081 1.00 99.99 C ATOM 140 C ALA A 17 5.801 -2.606 -2.887 1.00 99.99 C ATOM 141 O ALA A 17 6.607 -2.550 -3.815 1.00 99.99 O ATOM 142 CB ALA A 17 3.393 -2.800 -3.737 1.00 99.99 C ATOM 0 H ALA A 17 3.170 -4.033 -1.602 1.00 99.99 H new ATOM 0 HA ALA A 17 4.936 -4.294 -3.764 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.737 -2.279 -4.631 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.627 -3.525 -4.012 1.00 99.99 H new ATOM 0 HB3 ALA A 17 2.974 -2.079 -3.035 1.00 99.99 H new ATOM 144 N PRO A 18 5.963 -1.893 -1.756 1.00 99.99 N ATOM 145 CA PRO A 18 7.263 -1.278 -1.423 1.00 99.99 C ATOM 146 C PRO A 18 8.193 -2.185 -0.596 1.00 99.99 C ATOM 147 O PRO A 18 9.403 -2.173 -0.818 1.00 99.99 O ATOM 148 CB PRO A 18 6.911 0.017 -0.687 1.00 99.99 C ATOM 149 CG PRO A 18 5.601 -0.320 0.021 1.00 99.99 C ATOM 150 CD PRO A 18 4.892 -1.236 -0.979 1.00 99.99 C ATOM 0 HA PRO A 18 7.842 -1.096 -2.328 1.00 99.99 H new ATOM 0 HB2 PRO A 18 7.689 0.300 0.022 1.00 99.99 H new ATOM 0 HB3 PRO A 18 6.791 0.851 -1.378 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.775 -0.821 0.973 1.00 99.99 H new ATOM 0 HG3 PRO A 18 5.016 0.575 0.233 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.275 -1.972 -0.464 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.231 -0.665 -1.631 1.00 99.99 H new ATOM 151 N ALA A 19 7.609 -2.966 0.317 1.00 99.99 N ATOM 152 CA ALA A 19 8.351 -3.846 1.233 1.00 99.99 C ATOM 153 C ALA A 19 7.878 -5.297 1.076 1.00 99.99 C ATOM 154 O ALA A 19 8.550 -6.012 0.301 1.00 99.99 O ATOM 155 CB ALA A 19 8.199 -3.332 2.671 1.00 99.99 C ATOM 0 H ALA A 19 6.598 -3.008 0.445 1.00 99.99 H new ATOM 0 HA ALA A 19 9.413 -3.831 0.986 1.00 99.99 H new ATOM 0 HB1 ALA A 19 8.749 -3.984 3.350 1.00 99.99 H new ATOM 0 HB2 ALA A 19 8.596 -2.319 2.739 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.144 -3.328 2.946 1.00 99.99 H new