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=-0.00512 X(o=-0.0051,f=0.32) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 2.527 4.236 2.142 1.00 99.99 N ATOM 13 CA ASP A 2 3.764 3.510 1.762 1.00 99.99 C ATOM 14 C ASP A 2 3.815 3.091 0.280 1.00 99.99 C ATOM 15 O ASP A 2 4.846 3.225 -0.374 1.00 99.99 O ATOM 16 CB ASP A 2 4.022 2.306 2.687 1.00 99.99 C ATOM 17 CG ASP A 2 2.854 1.316 2.745 1.00 99.99 C ATOM 18 OD1 ASP A 2 1.893 1.663 3.466 1.00 99.99 O ATOM 19 OD2 ASP A 2 2.853 0.371 1.929 1.00 99.99 O ATOM 0 HA ASP A 2 4.571 4.230 1.896 1.00 99.99 H new ATOM 0 HB2 ASP A 2 4.915 1.782 2.347 1.00 99.99 H new ATOM 0 HB3 ASP A 2 4.230 2.670 3.693 1.00 99.99 H new ATOM 21 N GLU A 3 2.662 2.687 -0.250 1.00 99.99 N ATOM 22 CA GLU A 3 2.531 2.205 -1.635 1.00 99.99 C ATOM 23 C GLU A 3 2.238 3.395 -2.563 1.00 99.99 C ATOM 24 O GLU A 3 1.093 3.819 -2.694 1.00 99.99 O ATOM 25 CB GLU A 3 1.404 1.163 -1.668 1.00 99.99 C ATOM 26 CG GLU A 3 1.464 0.211 -2.870 1.00 99.99 C ATOM 27 CD GLU A 3 1.274 0.893 -4.225 1.00 99.99 C ATOM 28 OE1 GLU A 3 2.295 1.335 -4.798 1.00 99.99 O ATOM 29 OE2 GLU A 3 0.106 0.996 -4.656 1.00 99.99 O ATOM 0 H GLU A 3 1.783 2.683 0.268 1.00 99.99 H new ATOM 0 HA GLU A 3 3.453 1.739 -1.983 1.00 99.99 H new ATOM 0 HB2 GLU A 3 1.441 0.575 -0.751 1.00 99.99 H new ATOM 0 HB3 GLU A 3 0.445 1.681 -1.676 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.427 -0.300 -2.866 1.00 99.99 H new ATOM 0 HG3 GLU A 3 0.697 -0.554 -2.751 1.00 99.99 H new ATOM 31 N ALA A 4 3.281 3.848 -3.254 1.00 99.99 N ATOM 32 CA ALA A 4 3.247 4.999 -4.189 1.00 99.99 C ATOM 33 C ALA A 4 1.946 5.208 -4.995 1.00 99.99 C ATOM 34 O ALA A 4 1.361 6.288 -4.938 1.00 99.99 O ATOM 35 CB ALA A 4 4.448 4.904 -5.136 1.00 99.99 C ATOM 0 H ALA A 4 4.205 3.421 -3.186 1.00 99.99 H new ATOM 0 HA ALA A 4 3.292 5.881 -3.550 1.00 99.99 H new ATOM 0 HB1 ALA A 4 4.433 5.746 -5.828 1.00 99.99 H new ATOM 0 HB2 ALA A 4 5.371 4.927 -4.557 1.00 99.99 H new ATOM 0 HB3 ALA A 4 4.396 3.971 -5.698 1.00 99.99 H new ATOM 118 N GLN A 15 1.254 -3.057 1.289 1.00 99.99 N ATOM 119 CA GLN A 15 2.546 -2.950 2.017 1.00 99.99 C ATOM 120 C GLN A 15 3.695 -3.693 1.308 1.00 99.99 C ATOM 121 O GLN A 15 4.829 -3.213 1.245 1.00 99.99 O ATOM 122 CB GLN A 15 2.470 -3.521 3.444 1.00 99.99 C ATOM 123 CG GLN A 15 1.329 -3.014 4.333 1.00 99.99 C ATOM 124 CD GLN A 15 1.206 -1.491 4.335 1.00 99.99 C ATOM 125 OE1 GLN A 15 1.997 -0.751 4.902 1.00 99.99 O ATOM 126 NE2 GLN A 15 0.198 -1.009 3.648 1.00 99.99 N ATOM 0 HA GLN A 15 2.746 -1.879 2.043 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.388 -4.605 3.372 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.413 -3.306 3.946 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.389 -3.449 3.992 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.489 -3.362 5.354 1.00 99.99 H new ATOM 0 HE21 GLN A 15 -0.451 -1.643 3.182 1.00 99.99 H new ATOM 0 HE22 GLN A 15 0.063 -0.000 3.580 1.00 99.99 H new ATOM 130 N VAL A 16 3.367 -4.889 0.816 1.00 99.99 N ATOM 131 CA VAL A 16 4.290 -5.774 0.071 1.00 99.99 C ATOM 132 C VAL A 16 4.878 -5.093 -1.183 1.00 99.99 C ATOM 133 O VAL A 16 6.076 -5.210 -1.428 1.00 99.99 O ATOM 134 CB VAL A 16 3.608 -7.125 -0.248 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.505 -8.078 -1.047 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.203 -7.854 1.040 1.00 99.99 C ATOM 0 H VAL A 16 2.434 -5.286 0.922 1.00 99.99 H new ATOM 0 HA VAL A 16 5.145 -5.981 0.715 1.00 99.99 H new ATOM 0 HB VAL A 16 2.735 -6.869 -0.849 1.00 99.99 H new ATOM 0 HG11 VAL A 16 3.969 -9.007 -1.239 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.776 -7.613 -1.995 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.409 -8.291 -0.476 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.726 -8.801 0.787 1.00 99.99 H new ATOM 0 HG22 VAL A 16 4.090 -8.044 1.644 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.505 -7.235 1.604 1.00 99.99 H new ATOM 138 N ALA A 17 4.065 -4.294 -1.875 1.00 99.99 N ATOM 139 CA ALA A 17 4.484 -3.588 -3.104 1.00 99.99 C ATOM 140 C ALA A 17 5.686 -2.624 -2.944 1.00 99.99 C ATOM 141 O ALA A 17 6.389 -2.407 -3.931 1.00 99.99 O ATOM 142 CB ALA A 17 3.274 -2.927 -3.774 1.00 99.99 C ATOM 0 H ALA A 17 3.098 -4.113 -1.607 1.00 99.99 H new ATOM 0 HA ALA A 17 4.880 -4.356 -3.768 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.596 -2.410 -4.678 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.540 -3.690 -4.034 1.00 99.99 H new ATOM 0 HB3 ALA A 17 2.824 -2.210 -3.087 1.00 99.99 H new ATOM 144 N PRO A 18 5.841 -1.939 -1.796 1.00 99.99 N ATOM 145 CA PRO A 18 7.158 -1.425 -1.367 1.00 99.99 C ATOM 146 C PRO A 18 8.096 -2.572 -0.955 1.00 99.99 C ATOM 147 O PRO A 18 9.118 -2.782 -1.601 1.00 99.99 O ATOM 148 CB PRO A 18 6.872 -0.477 -0.200 1.00 99.99 C ATOM 149 CG PRO A 18 5.489 0.058 -0.541 1.00 99.99 C ATOM 150 CD PRO A 18 4.781 -1.158 -1.134 1.00 99.99 C ATOM 0 HA PRO A 18 7.671 -0.906 -2.177 1.00 99.99 H new ATOM 0 HB2 PRO A 18 6.881 -0.998 0.757 1.00 99.99 H new ATOM 0 HB3 PRO A 18 7.611 0.321 -0.135 1.00 99.99 H new ATOM 0 HG2 PRO A 18 4.973 0.433 0.343 1.00 99.99 H new ATOM 0 HG3 PRO A 18 5.540 0.881 -1.253 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.287 -1.743 -0.358 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.011 -0.857 -1.845 1.00 99.99 H new ATOM 151 N ALA A 19 7.773 -3.247 0.152 1.00 99.99 N ATOM 152 CA ALA A 19 8.589 -4.368 0.674 1.00 99.99 C ATOM 153 C ALA A 19 7.776 -5.609 1.088 1.00 99.99 C ATOM 154 O ALA A 19 8.222 -6.729 0.752 1.00 99.99 O ATOM 155 CB ALA A 19 9.432 -3.882 1.857 1.00 99.99 C ATOM 0 H ALA A 19 6.947 -3.041 0.714 1.00 99.99 H new ATOM 0 HA ALA A 19 9.223 -4.690 -0.152 1.00 99.99 H new ATOM 0 HB1 ALA A 19 10.032 -4.708 2.240 1.00 99.99 H new ATOM 0 HB2 ALA A 19 10.090 -3.077 1.529 1.00 99.99 H new ATOM 0 HB3 ALA A 19 8.775 -3.515 2.645 1.00 99.99 H new