USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 63 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 3 GLN : amide:sc= -0.97 X(o=-0.97,f=-1.3) USER MOD Single : A 6 GLN : amide:sc= -1.02 K(o=-1,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 3 3.079 2.811 7.769 1.00 53.53 N ATOM 40 CA GLN A 3 3.045 4.264 7.876 1.00 1.34 C ATOM 41 C GLN A 3 2.464 4.890 6.612 1.00 42.51 C ATOM 42 O GLN A 3 2.697 6.064 6.326 1.00 43.14 O ATOM 43 CB GLN A 3 4.451 4.810 8.130 1.00 32.12 C ATOM 44 CG GLN A 3 4.789 4.960 9.605 1.00 12.41 C ATOM 45 CD GLN A 3 4.616 6.381 10.101 1.00 52.14 C ATOM 46 OE1 GLN A 3 3.751 7.117 9.623 1.00 64.33 O ATOM 47 NE2 GLN A 3 5.438 6.776 11.066 1.00 44.44 N ATOM 0 HA GLN A 3 2.403 4.526 8.717 1.00 1.34 H new ATOM 0 HB2 GLN A 3 5.179 4.146 7.665 1.00 32.12 H new ATOM 0 HB3 GLN A 3 4.548 5.780 7.643 1.00 32.12 H new ATOM 0 HG2 GLN A 3 4.153 4.295 10.189 1.00 12.41 H new ATOM 0 HG3 GLN A 3 5.819 4.644 9.772 1.00 12.41 H new ATOM 0 HE21 GLN A 3 6.140 6.133 11.433 1.00 44.44 H new ATOM 0 HE22 GLN A 3 5.367 7.722 11.441 1.00 44.44 H new ATOM 54 N ARG A 4 1.707 4.097 5.860 1.00 24.31 N ATOM 55 CA ARG A 4 1.094 4.574 4.626 1.00 50.24 C ATOM 56 C ARG A 4 -0.290 5.157 4.896 1.00 42.14 C ATOM 57 O ARG A 4 -0.650 6.204 4.357 1.00 13.40 O ATOM 58 CB ARG A 4 0.990 3.435 3.610 1.00 62.23 C ATOM 59 CG ARG A 4 2.086 3.454 2.558 1.00 24.51 C ATOM 60 CD ARG A 4 1.642 2.766 1.278 1.00 44.21 C ATOM 61 NE ARG A 4 0.915 3.671 0.393 1.00 21.44 N ATOM 62 CZ ARG A 4 0.459 3.320 -0.804 1.00 32.34 C ATOM 63 NH1 ARG A 4 0.652 2.089 -1.256 1.00 31.32 N ATOM 64 NH2 ARG A 4 -0.194 4.202 -1.551 1.00 2.23 N ATOM 0 H ARG A 4 1.504 3.123 6.083 1.00 24.31 H new ATOM 0 HA ARG A 4 1.727 5.361 4.216 1.00 50.24 H new ATOM 0 HB2 ARG A 4 1.023 2.483 4.140 1.00 62.23 H new ATOM 0 HB3 ARG A 4 0.021 3.490 3.114 1.00 62.23 H new ATOM 0 HG2 ARG A 4 2.365 4.485 2.340 1.00 24.51 H new ATOM 0 HG3 ARG A 4 2.975 2.959 2.949 1.00 24.51 H new ATOM 0 HD2 ARG A 4 2.515 2.373 0.757 1.00 44.21 H new ATOM 0 HD3 ARG A 4 1.008 1.914 1.525 1.00 44.21 H new ATOM 0 HE ARG A 4 0.748 4.626 0.711 1.00 21.44 H new ATOM 0 HH11 ARG A 4 1.152 1.408 -0.684 1.00 31.32 H new ATOM 0 HH12 ARG A 4 0.301 1.822 -2.176 1.00 31.32 H new ATOM 0 HH21 ARG A 4 -0.346 5.150 -1.206 1.00 2.23 H new ATOM 0 HH22 ARG A 4 -0.544 3.932 -2.470 1.00 2.23 H new ATOM 75 N ARG A 5 -1.061 4.472 5.735 1.00 32.24 N ATOM 76 CA ARG A 5 -2.406 4.921 6.075 1.00 73.22 C ATOM 77 C ARG A 5 -2.386 5.806 7.318 1.00 43.41 C ATOM 78 O ARG A 5 -3.410 6.366 7.709 1.00 23.42 O ATOM 79 CB ARG A 5 -3.325 3.720 6.306 1.00 42.23 C ATOM 80 CG ARG A 5 -4.227 3.407 5.123 1.00 65.14 C ATOM 81 CD ARG A 5 -4.298 1.912 4.857 1.00 2.53 C ATOM 82 NE ARG A 5 -2.979 1.338 4.601 1.00 63.34 N ATOM 83 CZ ARG A 5 -2.379 1.373 3.417 1.00 24.10 C ATOM 84 NH1 ARG A 5 -2.976 1.951 2.385 1.00 34.43 N ATOM 85 NH2 ARG A 5 -1.178 0.830 3.264 1.00 72.21 N ATOM 0 H ARG A 5 -0.777 3.605 6.191 1.00 32.24 H new ATOM 0 HA ARG A 5 -2.788 5.507 5.239 1.00 73.22 H new ATOM 0 HB2 ARG A 5 -2.715 2.844 6.529 1.00 42.23 H new ATOM 0 HB3 ARG A 5 -3.943 3.910 7.183 1.00 42.23 H new ATOM 0 HG2 ARG A 5 -5.229 3.791 5.316 1.00 65.14 H new ATOM 0 HG3 ARG A 5 -3.855 3.918 4.235 1.00 65.14 H new ATOM 0 HD2 ARG A 5 -4.751 1.413 5.714 1.00 2.53 H new ATOM 0 HD3 ARG A 5 -4.946 1.727 4.001 1.00 2.53 H new ATOM 0 HE ARG A 5 -2.492 0.885 5.375 1.00 63.34 H new ATOM 0 HH11 ARG A 5 -3.899 2.370 2.499 1.00 34.43 H new ATOM 0 HH12 ARG A 5 -2.513 1.977 1.477 1.00 34.43 H new ATOM 0 HH21 ARG A 5 -0.715 0.385 4.056 1.00 72.21 H new ATOM 0 HH22 ARG A 5 -0.718 0.857 2.354 1.00 72.21 H new ATOM 96 N GLN A 6 -1.214 5.925 7.934 1.00 1.11 N ATOM 97 CA GLN A 6 -1.062 6.740 9.133 1.00 21.43 C ATOM 98 C GLN A 6 -1.507 8.176 8.875 1.00 24.45 C ATOM 99 O GLN A 6 -1.884 8.895 9.801 1.00 11.21 O ATOM 100 CB GLN A 6 0.393 6.722 9.606 1.00 61.32 C ATOM 101 CG GLN A 6 0.670 5.685 10.684 1.00 13.11 C ATOM 102 CD GLN A 6 1.562 6.216 11.789 1.00 12.11 C ATOM 103 OE1 GLN A 6 2.669 5.719 12.001 1.00 53.20 O ATOM 104 NE2 GLN A 6 1.084 7.230 12.500 1.00 14.41 N ATOM 0 H GLN A 6 -0.357 5.468 7.623 1.00 1.11 H new ATOM 0 HA GLN A 6 -1.696 6.317 9.912 1.00 21.43 H new ATOM 0 HB2 GLN A 6 1.042 6.528 8.752 1.00 61.32 H new ATOM 0 HB3 GLN A 6 0.655 7.709 9.987 1.00 61.32 H new ATOM 0 HG2 GLN A 6 -0.275 5.352 11.113 1.00 13.11 H new ATOM 0 HG3 GLN A 6 1.140 4.812 10.231 1.00 13.11 H new ATOM 0 HE21 GLN A 6 0.161 7.610 12.289 1.00 14.41 H new ATOM 0 HE22 GLN A 6 1.639 7.629 13.257 1.00 14.41 H new ATOM 111 N ARG A 7 -1.459 8.588 7.613 1.00 55.22 N ATOM 112 CA ARG A 7 -1.856 9.939 7.233 1.00 44.23 C ATOM 113 C ARG A 7 -3.375 10.056 7.153 1.00 60.24 C ATOM 114 O ARG A 7 -3.928 11.154 7.232 1.00 63.14 O ATOM 115 CB ARG A 7 -1.232 10.318 5.889 1.00 71.52 C ATOM 116 CG ARG A 7 0.175 10.881 6.008 1.00 52.15 C ATOM 117 CD ARG A 7 1.040 10.470 4.827 1.00 65.13 C ATOM 118 NE ARG A 7 2.413 10.177 5.231 1.00 51.32 N ATOM 119 CZ ARG A 7 3.336 11.111 5.429 1.00 64.12 C ATOM 120 NH1 ARG A 7 3.035 12.391 5.263 1.00 32.43 N ATOM 121 NH2 ARG A 7 4.564 10.765 5.796 1.00 14.33 N ATOM 0 H ARG A 7 -1.149 8.005 6.835 1.00 55.22 H new ATOM 0 HA ARG A 7 -1.496 10.626 7.999 1.00 44.23 H new ATOM 0 HB2 ARG A 7 -1.209 9.437 5.248 1.00 71.52 H new ATOM 0 HB3 ARG A 7 -1.868 11.054 5.397 1.00 71.52 H new ATOM 0 HG2 ARG A 7 0.129 11.968 6.066 1.00 52.15 H new ATOM 0 HG3 ARG A 7 0.631 10.531 6.934 1.00 52.15 H new ATOM 0 HD2 ARG A 7 0.607 9.591 4.349 1.00 65.13 H new ATOM 0 HD3 ARG A 7 1.043 11.268 4.084 1.00 65.13 H new ATOM 0 HE ARG A 7 2.677 9.201 5.369 1.00 51.32 H new ATOM 0 HH11 ARG A 7 2.092 12.661 4.982 1.00 32.43 H new ATOM 0 HH12 ARG A 7 3.746 13.106 5.416 1.00 32.43 H new ATOM 0 HH21 ARG A 7 4.799 9.781 5.926 1.00 14.33 H new ATOM 0 HH22 ARG A 7 5.272 11.483 5.948 1.00 14.33 H new ATOM 132 N ARG A 8 -4.044 8.919 6.994 1.00 44.22 N ATOM 133 CA ARG A 8 -5.499 8.895 6.901 1.00 40.11 C ATOM 134 C ARG A 8 -6.126 8.605 8.262 1.00 20.31 C ATOM 135 O ARG A 8 -7.176 9.149 8.602 1.00 14.24 O ATOM 136 CB ARG A 8 -5.948 7.843 5.886 1.00 51.31 C ATOM 137 CG ARG A 8 -6.147 8.395 4.484 1.00 54.41 C ATOM 138 CD ARG A 8 -5.348 7.608 3.457 1.00 74.41 C ATOM 139 NE ARG A 8 -4.829 8.466 2.394 1.00 43.03 N ATOM 140 CZ ARG A 8 -5.577 8.952 1.411 1.00 71.11 C ATOM 141 NH1 ARG A 8 -6.871 8.668 1.355 1.00 71.13 N ATOM 142 NH2 ARG A 8 -5.031 9.726 0.481 1.00 52.11 N ATOM 0 H ARG A 8 -3.602 8.002 6.927 1.00 44.22 H new ATOM 0 HA ARG A 8 -5.834 9.878 6.568 1.00 40.11 H new ATOM 0 HB2 ARG A 8 -5.207 7.045 5.851 1.00 51.31 H new ATOM 0 HB3 ARG A 8 -6.882 7.396 6.227 1.00 51.31 H new ATOM 0 HG2 ARG A 8 -7.205 8.362 4.226 1.00 54.41 H new ATOM 0 HG3 ARG A 8 -5.844 9.442 4.458 1.00 54.41 H new ATOM 0 HD2 ARG A 8 -4.519 7.102 3.952 1.00 74.41 H new ATOM 0 HD3 ARG A 8 -5.980 6.833 3.022 1.00 74.41 H new ATOM 0 HE ARG A 8 -3.837 8.705 2.408 1.00 43.03 H new ATOM 0 HH11 ARG A 8 -7.294 8.075 2.069 1.00 71.13 H new ATOM 0 HH12 ARG A 8 -7.443 9.043 0.598 1.00 71.13 H new ATOM 0 HH21 ARG A 8 -4.036 9.948 0.522 1.00 52.11 H new ATOM 0 HH22 ARG A 8 -5.606 10.099 -0.274 1.00 52.11 H new ATOM 153 N GLY A 9 -5.475 7.743 9.037 1.00 10.32 N ATOM 154 CA GLY A 9 -5.983 7.395 10.351 1.00 71.00 C ATOM 155 C GLY A 9 -6.190 5.902 10.516 1.00 75.31 C ATOM 156 O GLY A 9 -6.871 5.463 11.442 1.00 72.34 O ATOM 0 H GLY A 9 -4.604 7.279 8.778 1.00 10.32 H new ATOM 0 HA2 GLY A 9 -5.287 7.748 11.112 1.00 71.00 H new ATOM 0 HA3 GLY A 9 -6.928 7.911 10.520 1.00 71.00 H new ATOM 160 N GLU A 10 -5.603 5.122 9.614 1.00 53.11 N ATOM 161 CA GLU A 10 -5.731 3.670 9.663 1.00 44.22 C ATOM 162 C GLU A 10 -4.370 3.012 9.879 1.00 71.33 C ATOM 163 O GLU A 10 -4.286 1.885 10.366 1.00 11.25 O ATOM 164 CB GLU A 10 -6.363 3.146 8.372 1.00 62.44 C ATOM 165 CG GLU A 10 -7.871 3.333 8.315 1.00 24.12 C ATOM 166 CD GLU A 10 -8.433 3.113 6.923 1.00 24.32 C ATOM 167 OE1 GLU A 10 -7.682 3.299 5.944 1.00 3.43 O ATOM 168 OE2 GLU A 10 -9.623 2.754 6.816 1.00 51.45 O ATOM 0 H GLU A 10 -5.035 5.470 8.842 1.00 53.11 H new ATOM 0 HA GLU A 10 -6.377 3.416 10.503 1.00 44.22 H new ATOM 0 HB2 GLU A 10 -5.909 3.656 7.522 1.00 62.44 H new ATOM 0 HB3 GLU A 10 -6.132 2.086 8.268 1.00 62.44 H new ATOM 0 HG2 GLU A 10 -8.346 2.639 9.009 1.00 24.12 H new ATOM 0 HG3 GLU A 10 -8.122 4.340 8.649 1.00 24.12 H new ATOM 173 N GLU A 11 -3.311 3.725 9.513 1.00 5.33 N ATOM 174 CA GLU A 11 -1.954 3.210 9.664 1.00 72.51 C ATOM 175 C GLU A 11 -1.662 2.133 8.624 1.00 2.34 C ATOM 176 O GLU A 11 -0.777 2.292 7.783 1.00 14.02 O ATOM 177 CB GLU A 11 -1.755 2.643 11.071 1.00 42.02 C ATOM 178 CG GLU A 11 -0.301 2.591 11.507 1.00 2.21 C ATOM 179 CD GLU A 11 -0.076 3.219 12.868 1.00 2.24 C ATOM 180 OE1 GLU A 11 -0.634 4.308 13.120 1.00 14.20 O ATOM 181 OE2 GLU A 11 0.658 2.623 13.683 1.00 2.54 O ATOM 0 H GLU A 11 -3.365 4.660 9.110 1.00 5.33 H new ATOM 0 HA GLU A 11 -1.260 4.036 9.511 1.00 72.51 H new ATOM 0 HB2 GLU A 11 -2.317 3.250 11.781 1.00 42.02 H new ATOM 0 HB3 GLU A 11 -2.173 1.637 11.111 1.00 42.02 H new ATOM 0 HG2 GLU A 11 0.030 1.553 11.531 1.00 2.21 H new ATOM 0 HG3 GLU A 11 0.314 3.105 10.768 1.00 2.21 H new