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= -0.753 K(o=-0.75,f=-2.4) USER MOD Single : A 6 GLN : amide:sc= -0.878 K(o=-0.88,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 3 3.263 2.945 7.905 1.00 20.01 N ATOM 40 CA GLN A 3 3.049 4.380 8.059 1.00 44.43 C ATOM 41 C GLN A 3 2.469 4.983 6.785 1.00 53.30 C ATOM 42 O GLN A 3 2.632 6.175 6.521 1.00 72.25 O ATOM 43 CB GLN A 3 4.362 5.077 8.417 1.00 3.03 C ATOM 44 CG GLN A 3 4.669 5.071 9.906 1.00 53.43 C ATOM 45 CD GLN A 3 4.618 3.680 10.506 1.00 22.41 C ATOM 46 OE1 GLN A 3 3.545 3.100 10.670 1.00 3.41 O ATOM 47 NE2 GLN A 3 5.784 3.136 10.838 1.00 72.32 N ATOM 0 HA GLN A 3 2.334 4.531 8.868 1.00 44.43 H new ATOM 0 HB2 GLN A 3 5.179 4.590 7.884 1.00 3.03 H new ATOM 0 HB3 GLN A 3 4.323 6.108 8.067 1.00 3.03 H new ATOM 0 HG2 GLN A 3 5.658 5.498 10.071 1.00 53.43 H new ATOM 0 HG3 GLN A 3 3.955 5.712 10.423 1.00 53.43 H new ATOM 0 HE21 GLN A 3 6.650 3.653 10.685 1.00 72.32 H new ATOM 0 HE22 GLN A 3 5.813 2.202 11.246 1.00 72.32 H new ATOM 54 N ARG A 4 1.794 4.153 5.996 1.00 63.40 N ATOM 55 CA ARG A 4 1.192 4.606 4.748 1.00 43.22 C ATOM 56 C ARG A 4 -0.236 5.093 4.979 1.00 14.03 C ATOM 57 O ARG A 4 -0.648 6.119 4.435 1.00 23.14 O ATOM 58 CB ARG A 4 1.196 3.476 3.716 1.00 70.25 C ATOM 59 CG ARG A 4 2.262 3.632 2.645 1.00 33.44 C ATOM 60 CD ARG A 4 1.854 2.954 1.348 1.00 74.10 C ATOM 61 NE ARG A 4 0.925 3.772 0.571 1.00 23.31 N ATOM 62 CZ ARG A 4 0.432 3.406 -0.607 1.00 31.24 C ATOM 63 NH1 ARG A 4 0.778 2.242 -1.141 1.00 55.05 N ATOM 64 NH2 ARG A 4 -0.407 4.205 -1.253 1.00 34.02 N ATOM 0 H ARG A 4 1.650 3.164 6.199 1.00 63.40 H new ATOM 0 HA ARG A 4 1.785 5.438 4.368 1.00 43.22 H new ATOM 0 HB2 ARG A 4 1.346 2.527 4.230 1.00 70.25 H new ATOM 0 HB3 ARG A 4 0.217 3.429 3.238 1.00 70.25 H new ATOM 0 HG2 ARG A 4 2.442 4.691 2.462 1.00 33.44 H new ATOM 0 HG3 ARG A 4 3.200 3.206 3.000 1.00 33.44 H new ATOM 0 HD2 ARG A 4 2.743 2.749 0.751 1.00 74.10 H new ATOM 0 HD3 ARG A 4 1.391 1.993 1.571 1.00 74.10 H new ATOM 0 HE ARG A 4 0.640 4.673 0.954 1.00 23.31 H new ATOM 0 HH11 ARG A 4 1.424 1.626 -0.647 1.00 55.05 H new ATOM 0 HH12 ARG A 4 0.398 1.963 -2.046 1.00 55.05 H new ATOM 0 HH21 ARG A 4 -0.674 5.101 -0.845 1.00 34.02 H new ATOM 0 HH22 ARG A 4 -0.785 3.923 -2.157 1.00 34.02 H new ATOM 75 N ARG A 5 -0.986 4.351 5.786 1.00 32.13 N ATOM 76 CA ARG A 5 -2.368 4.707 6.087 1.00 32.11 C ATOM 77 C ARG A 5 -2.441 5.616 7.310 1.00 61.33 C ATOM 78 O ARG A 5 -3.513 6.100 7.671 1.00 64.43 O ATOM 79 CB ARG A 5 -3.201 3.447 6.325 1.00 0.11 C ATOM 80 CG ARG A 5 -3.976 2.989 5.100 1.00 1.31 C ATOM 81 CD ARG A 5 -3.814 1.495 4.864 1.00 54.22 C ATOM 82 NE ARG A 5 -2.410 1.108 4.756 1.00 54.45 N ATOM 83 CZ ARG A 5 -1.704 1.213 3.636 1.00 2.43 C ATOM 84 NH1 ARG A 5 -2.266 1.690 2.534 1.00 31.44 N ATOM 85 NH2 ARG A 5 -0.431 0.838 3.617 1.00 33.13 N ATOM 0 H ARG A 5 -0.661 3.499 6.244 1.00 32.13 H new ATOM 0 HA ARG A 5 -2.773 5.246 5.230 1.00 32.11 H new ATOM 0 HB2 ARG A 5 -2.542 2.642 6.649 1.00 0.11 H new ATOM 0 HB3 ARG A 5 -3.902 3.633 7.139 1.00 0.11 H new ATOM 0 HG2 ARG A 5 -5.032 3.226 5.227 1.00 1.31 H new ATOM 0 HG3 ARG A 5 -3.630 3.537 4.223 1.00 1.31 H new ATOM 0 HD2 ARG A 5 -4.280 0.946 5.682 1.00 54.22 H new ATOM 0 HD3 ARG A 5 -4.339 1.213 3.951 1.00 54.22 H new ATOM 0 HE ARG A 5 -1.947 0.737 5.585 1.00 54.45 H new ATOM 0 HH11 ARG A 5 -3.244 1.978 2.544 1.00 31.44 H new ATOM 0 HH12 ARG A 5 -1.720 1.769 1.676 1.00 31.44 H new ATOM 0 HH21 ARG A 5 0.005 0.469 4.462 1.00 33.13 H new ATOM 0 HH22 ARG A 5 0.112 0.918 2.757 1.00 33.13 H new ATOM 96 N GLN A 6 -1.294 5.843 7.942 1.00 22.42 N ATOM 97 CA GLN A 6 -1.229 6.694 9.125 1.00 5.22 C ATOM 98 C GLN A 6 -1.778 8.085 8.827 1.00 43.45 C ATOM 99 O GLN A 6 -2.226 8.792 9.730 1.00 33.15 O ATOM 100 CB GLN A 6 0.212 6.798 9.625 1.00 30.23 C ATOM 101 CG GLN A 6 0.507 5.910 10.824 1.00 21.42 C ATOM 102 CD GLN A 6 1.453 6.561 11.814 1.00 73.22 C ATOM 103 OE1 GLN A 6 2.487 5.994 12.166 1.00 24.11 O ATOM 104 NE2 GLN A 6 1.104 7.760 12.267 1.00 44.22 N ATOM 0 H GLN A 6 -0.398 5.450 7.655 1.00 22.42 H new ATOM 0 HA GLN A 6 -1.844 6.240 9.902 1.00 5.22 H new ATOM 0 HB2 GLN A 6 0.889 6.534 8.813 1.00 30.23 H new ATOM 0 HB3 GLN A 6 0.421 7.834 9.891 1.00 30.23 H new ATOM 0 HG2 GLN A 6 -0.428 5.664 11.328 1.00 21.42 H new ATOM 0 HG3 GLN A 6 0.939 4.971 10.478 1.00 21.42 H new ATOM 0 HE21 GLN A 6 0.237 8.193 11.948 1.00 44.22 H new ATOM 0 HE22 GLN A 6 1.703 8.247 12.934 1.00 44.22 H new ATOM 111 N ARG A 7 -1.742 8.469 7.555 1.00 70.43 N ATOM 112 CA ARG A 7 -2.235 9.777 7.139 1.00 43.55 C ATOM 113 C ARG A 7 -3.760 9.784 7.066 1.00 15.23 C ATOM 114 O ARG A 7 -4.388 10.843 7.109 1.00 2.23 O ATOM 115 CB ARG A 7 -1.648 10.157 5.779 1.00 32.34 C ATOM 116 CG ARG A 7 -0.291 10.836 5.872 1.00 13.54 C ATOM 117 CD ARG A 7 0.629 10.399 4.742 1.00 34.11 C ATOM 118 NE ARG A 7 1.974 10.089 5.220 1.00 30.10 N ATOM 119 CZ ARG A 7 2.901 11.011 5.454 1.00 61.44 C ATOM 120 NH1 ARG A 7 2.630 12.294 5.256 1.00 1.22 N ATOM 121 NH2 ARG A 7 4.102 10.651 5.888 1.00 42.24 N ATOM 0 H ARG A 7 -1.377 7.894 6.796 1.00 70.43 H new ATOM 0 HA ARG A 7 -1.920 10.510 7.881 1.00 43.55 H new ATOM 0 HB2 ARG A 7 -1.555 9.259 5.169 1.00 32.34 H new ATOM 0 HB3 ARG A 7 -2.343 10.821 5.265 1.00 32.34 H new ATOM 0 HG2 ARG A 7 -0.421 11.918 5.839 1.00 13.54 H new ATOM 0 HG3 ARG A 7 0.171 10.599 6.831 1.00 13.54 H new ATOM 0 HD2 ARG A 7 0.208 9.522 4.250 1.00 34.11 H new ATOM 0 HD3 ARG A 7 0.684 11.189 3.993 1.00 34.11 H new ATOM 0 HE ARG A 7 2.214 9.111 5.383 1.00 30.10 H new ATOM 0 HH11 ARG A 7 1.708 12.575 4.923 1.00 1.22 H new ATOM 0 HH12 ARG A 7 3.344 13.000 5.437 1.00 1.22 H new ATOM 0 HH21 ARG A 7 4.314 9.665 6.042 1.00 42.24 H new ATOM 0 HH22 ARG A 7 4.813 11.360 6.067 1.00 42.24 H new ATOM 132 N ARG A 8 -4.348 8.598 6.954 1.00 23.22 N ATOM 133 CA ARG A 8 -5.798 8.469 6.874 1.00 11.52 C ATOM 134 C ARG A 8 -6.397 8.186 8.249 1.00 34.22 C ATOM 135 O ARG A 8 -7.481 8.667 8.575 1.00 31.13 O ATOM 136 CB ARG A 8 -6.178 7.350 5.901 1.00 11.13 C ATOM 137 CG ARG A 8 -6.354 7.823 4.467 1.00 21.22 C ATOM 138 CD ARG A 8 -5.553 6.968 3.497 1.00 52.35 C ATOM 139 NE ARG A 8 -5.266 7.677 2.253 1.00 13.45 N ATOM 140 CZ ARG A 8 -4.907 7.069 1.127 1.00 74.15 C ATOM 141 NH1 ARG A 8 -4.794 5.749 1.089 1.00 43.03 N ATOM 142 NH2 ARG A 8 -4.661 7.784 0.036 1.00 1.11 N ATOM 0 H ARG A 8 -3.843 7.713 6.917 1.00 23.22 H new ATOM 0 HA ARG A 8 -6.202 9.413 6.509 1.00 11.52 H new ATOM 0 HB2 ARG A 8 -5.408 6.579 5.928 1.00 11.13 H new ATOM 0 HB3 ARG A 8 -7.105 6.886 6.238 1.00 11.13 H new ATOM 0 HG2 ARG A 8 -7.410 7.788 4.198 1.00 21.22 H new ATOM 0 HG3 ARG A 8 -6.038 8.863 4.384 1.00 21.22 H new ATOM 0 HD2 ARG A 8 -4.617 6.666 3.967 1.00 52.35 H new ATOM 0 HD3 ARG A 8 -6.107 6.056 3.275 1.00 52.35 H new ATOM 0 HE ARG A 8 -5.345 8.694 2.248 1.00 13.45 H new ATOM 0 HH11 ARG A 8 -4.983 5.197 1.925 1.00 43.03 H new ATOM 0 HH12 ARG A 8 -4.518 5.285 0.223 1.00 43.03 H new ATOM 0 HH21 ARG A 8 -4.747 8.800 0.062 1.00 1.11 H new ATOM 0 HH22 ARG A 8 -4.385 7.317 -0.828 1.00 1.11 H new ATOM 153 N GLY A 9 -5.681 7.403 9.051 1.00 14.42 N ATOM 154 CA GLY A 9 -6.158 7.070 10.380 1.00 33.21 C ATOM 155 C GLY A 9 -6.248 5.573 10.605 1.00 33.40 C ATOM 156 O GLY A 9 -6.887 5.120 11.555 1.00 34.42 O ATOM 0 H GLY A 9 -4.780 6.994 8.804 1.00 14.42 H new ATOM 0 HA2 GLY A 9 -5.490 7.507 11.123 1.00 33.21 H new ATOM 0 HA3 GLY A 9 -7.140 7.517 10.533 1.00 33.21 H new ATOM 160 N GLU A 10 -5.608 4.805 9.730 1.00 52.23 N ATOM 161 CA GLU A 10 -5.622 3.351 9.838 1.00 11.42 C ATOM 162 C GLU A 10 -4.212 2.807 10.045 1.00 30.43 C ATOM 163 O GLU A 10 -4.030 1.718 10.589 1.00 35.22 O ATOM 164 CB GLU A 10 -6.241 2.730 8.584 1.00 3.55 C ATOM 165 CG GLU A 10 -7.758 2.806 8.551 1.00 5.33 C ATOM 166 CD GLU A 10 -8.325 2.555 7.168 1.00 52.31 C ATOM 167 OE1 GLU A 10 -8.062 1.471 6.605 1.00 30.14 O ATOM 168 OE2 GLU A 10 -9.033 3.443 6.647 1.00 4.34 O ATOM 0 H GLU A 10 -5.074 5.165 8.939 1.00 52.23 H new ATOM 0 HA GLU A 10 -6.227 3.083 10.704 1.00 11.42 H new ATOM 0 HB2 GLU A 10 -5.841 3.234 7.704 1.00 3.55 H new ATOM 0 HB3 GLU A 10 -5.937 1.685 8.518 1.00 3.55 H new ATOM 0 HG2 GLU A 10 -8.170 2.075 9.247 1.00 5.33 H new ATOM 0 HG3 GLU A 10 -8.076 3.789 8.897 1.00 5.33 H new ATOM 173 N GLU A 11 -3.218 3.574 9.608 1.00 70.22 N ATOM 174 CA GLU A 11 -1.824 3.168 9.744 1.00 62.42 C ATOM 175 C GLU A 11 -1.482 2.054 8.759 1.00 24.30 C ATOM 176 O GLU A 11 -0.634 2.225 7.883 1.00 40.22 O ATOM 177 CB GLU A 11 -1.543 2.703 11.175 1.00 13.23 C ATOM 178 CG GLU A 11 -2.213 3.559 12.236 1.00 21.43 C ATOM 179 CD GLU A 11 -1.500 3.495 13.573 1.00 61.41 C ATOM 180 OE1 GLU A 11 -0.591 4.320 13.801 1.00 62.52 O ATOM 181 OE2 GLU A 11 -1.853 2.619 14.391 1.00 31.23 O ATOM 0 H GLU A 11 -3.352 4.479 9.157 1.00 70.22 H new ATOM 0 HA GLU A 11 -1.198 4.031 9.520 1.00 62.42 H new ATOM 0 HB2 GLU A 11 -1.880 1.672 11.286 1.00 13.23 H new ATOM 0 HB3 GLU A 11 -0.466 2.706 11.344 1.00 13.23 H new ATOM 0 HG2 GLU A 11 -2.246 4.594 11.895 1.00 21.43 H new ATOM 0 HG3 GLU A 11 -3.245 3.232 12.363 1.00 21.43 H new