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= -0.128 K(o=-0.13,f=-2.3!) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.043) USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 3 3.392 3.230 7.479 1.00 64.45 N ATOM 40 CA GLN A 3 2.984 4.618 7.661 1.00 43.04 C ATOM 41 C GLN A 3 2.319 5.160 6.399 1.00 4.45 C ATOM 42 O GLN A 3 2.339 6.364 6.145 1.00 41.02 O ATOM 43 CB GLN A 3 4.191 5.483 8.029 1.00 32.33 C ATOM 44 CG GLN A 3 4.523 5.466 9.512 1.00 22.33 C ATOM 45 CD GLN A 3 5.505 4.370 9.877 1.00 52.12 C ATOM 46 OE1 GLN A 3 6.181 3.813 9.013 1.00 14.13 O ATOM 47 NE2 GLN A 3 5.586 4.054 11.164 1.00 63.10 N ATOM 0 HA GLN A 3 2.260 4.654 8.475 1.00 43.04 H new ATOM 0 HB2 GLN A 3 5.059 5.138 7.467 1.00 32.33 H new ATOM 0 HB3 GLN A 3 3.999 6.510 7.720 1.00 32.33 H new ATOM 0 HG2 GLN A 3 4.939 6.432 9.798 1.00 22.33 H new ATOM 0 HG3 GLN A 3 3.605 5.332 10.085 1.00 22.33 H new ATOM 0 HE21 GLN A 3 5.006 4.542 11.846 1.00 63.10 H new ATOM 0 HE22 GLN A 3 6.228 3.323 11.470 1.00 63.10 H new ATOM 54 N ARG A 4 1.735 4.263 5.613 1.00 51.31 N ATOM 55 CA ARG A 4 1.065 4.650 4.377 1.00 24.45 C ATOM 56 C ARG A 4 -0.405 4.965 4.630 1.00 71.11 C ATOM 57 O ARG A 4 -0.999 5.799 3.946 1.00 42.22 O ATOM 58 CB ARG A 4 1.189 3.537 3.335 1.00 32.33 C ATOM 59 CG ARG A 4 2.217 3.826 2.253 1.00 45.34 C ATOM 60 CD ARG A 4 1.881 3.104 0.958 1.00 40.42 C ATOM 61 NE ARG A 4 0.855 3.806 0.190 1.00 1.21 N ATOM 62 CZ ARG A 4 0.390 3.378 -0.978 1.00 42.55 C ATOM 63 NH1 ARG A 4 0.856 2.256 -1.510 1.00 44.32 N ATOM 64 NH2 ARG A 4 -0.543 4.071 -1.617 1.00 45.45 N ATOM 0 H ARG A 4 1.712 3.262 5.810 1.00 51.31 H new ATOM 0 HA ARG A 4 1.550 5.549 3.997 1.00 24.45 H new ATOM 0 HB2 ARG A 4 1.456 2.608 3.839 1.00 32.33 H new ATOM 0 HB3 ARG A 4 0.217 3.379 2.868 1.00 32.33 H new ATOM 0 HG2 ARG A 4 2.263 4.900 2.071 1.00 45.34 H new ATOM 0 HG3 ARG A 4 3.205 3.518 2.597 1.00 45.34 H new ATOM 0 HD2 ARG A 4 2.783 3.006 0.353 1.00 40.42 H new ATOM 0 HD3 ARG A 4 1.537 2.095 1.184 1.00 40.42 H new ATOM 0 HE ARG A 4 0.475 4.672 0.572 1.00 1.21 H new ATOM 0 HH11 ARG A 4 1.573 1.720 -1.022 1.00 44.32 H new ATOM 0 HH12 ARG A 4 0.497 1.930 -2.407 1.00 44.32 H new ATOM 0 HH21 ARG A 4 -0.905 4.934 -1.211 1.00 45.45 H new ATOM 0 HH22 ARG A 4 -0.899 3.741 -2.514 1.00 45.45 H new ATOM 75 N ARG A 5 -0.988 4.292 5.617 1.00 14.51 N ATOM 76 CA ARG A 5 -2.390 4.498 5.960 1.00 34.24 C ATOM 77 C ARG A 5 -2.528 5.484 7.115 1.00 63.42 C ATOM 78 O ARG A 5 -3.636 5.882 7.475 1.00 73.40 O ATOM 79 CB ARG A 5 -3.048 3.167 6.330 1.00 71.01 C ATOM 80 CG ARG A 5 -2.649 2.017 5.420 1.00 4.23 C ATOM 81 CD ARG A 5 -2.933 2.337 3.960 1.00 40.50 C ATOM 82 NE ARG A 5 -4.335 2.677 3.738 1.00 54.21 N ATOM 83 CZ ARG A 5 -4.928 2.610 2.551 1.00 71.11 C ATOM 84 NH1 ARG A 5 -4.243 2.218 1.485 1.00 54.31 N ATOM 85 NH2 ARG A 5 -6.208 2.936 2.428 1.00 12.41 N ATOM 0 H ARG A 5 -0.511 3.599 6.193 1.00 14.51 H new ATOM 0 HA ARG A 5 -2.894 4.914 5.088 1.00 34.24 H new ATOM 0 HB2 ARG A 5 -2.785 2.914 7.357 1.00 71.01 H new ATOM 0 HB3 ARG A 5 -4.131 3.286 6.298 1.00 71.01 H new ATOM 0 HG2 ARG A 5 -1.588 1.803 5.547 1.00 4.23 H new ATOM 0 HG3 ARG A 5 -3.193 1.118 5.709 1.00 4.23 H new ATOM 0 HD2 ARG A 5 -2.304 3.168 3.642 1.00 40.50 H new ATOM 0 HD3 ARG A 5 -2.665 1.480 3.342 1.00 40.50 H new ATOM 0 HE ARG A 5 -4.890 2.983 4.538 1.00 54.21 H new ATOM 0 HH11 ARG A 5 -3.258 1.967 1.575 1.00 54.31 H new ATOM 0 HH12 ARG A 5 -4.701 2.167 0.575 1.00 54.31 H new ATOM 0 HH21 ARG A 5 -6.738 3.239 3.245 1.00 12.41 H new ATOM 0 HH22 ARG A 5 -6.662 2.884 1.516 1.00 12.41 H new ATOM 96 N GLN A 6 -1.396 5.874 7.693 1.00 12.11 N ATOM 97 CA GLN A 6 -1.391 6.813 8.808 1.00 71.34 C ATOM 98 C GLN A 6 -2.112 8.104 8.435 1.00 25.04 C ATOM 99 O GLN A 6 -2.717 8.757 9.286 1.00 54.12 O ATOM 100 CB GLN A 6 0.044 7.121 9.237 1.00 30.05 C ATOM 101 CG GLN A 6 0.309 6.857 10.710 1.00 73.03 C ATOM 102 CD GLN A 6 1.364 7.780 11.288 1.00 54.51 C ATOM 103 OE1 GLN A 6 2.390 8.040 10.659 1.00 54.54 O ATOM 104 NE2 GLN A 6 1.116 8.280 12.493 1.00 25.44 N ATOM 0 H GLN A 6 -0.471 5.554 7.407 1.00 12.11 H new ATOM 0 HA GLN A 6 -1.920 6.351 9.642 1.00 71.34 H new ATOM 0 HB2 GLN A 6 0.730 6.520 8.640 1.00 30.05 H new ATOM 0 HB3 GLN A 6 0.263 8.166 9.019 1.00 30.05 H new ATOM 0 HG2 GLN A 6 -0.619 6.977 11.269 1.00 73.03 H new ATOM 0 HG3 GLN A 6 0.627 5.822 10.838 1.00 73.03 H new ATOM 0 HE21 GLN A 6 0.252 8.037 12.978 1.00 25.44 H new ATOM 0 HE22 GLN A 6 1.789 8.907 12.934 1.00 25.44 H new ATOM 111 N ARG A 7 -2.041 8.468 7.159 1.00 72.45 N ATOM 112 CA ARG A 7 -2.685 9.684 6.674 1.00 52.45 C ATOM 113 C ARG A 7 -4.204 9.529 6.668 1.00 1.04 C ATOM 114 O ARG A 7 -4.938 10.516 6.684 1.00 42.23 O ATOM 115 CB ARG A 7 -2.190 10.021 5.267 1.00 75.44 C ATOM 116 CG ARG A 7 -0.891 10.809 5.251 1.00 63.11 C ATOM 117 CD ARG A 7 0.031 10.340 4.136 1.00 24.11 C ATOM 118 NE ARG A 7 1.369 10.023 4.629 1.00 33.31 N ATOM 119 CZ ARG A 7 2.306 10.938 4.854 1.00 73.32 C ATOM 120 NH1 ARG A 7 2.051 12.220 4.631 1.00 62.22 N ATOM 121 NH2 ARG A 7 3.499 10.572 5.302 1.00 41.22 N ATOM 0 H ARG A 7 -1.544 7.939 6.442 1.00 72.45 H new ATOM 0 HA ARG A 7 -2.423 10.499 7.349 1.00 52.45 H new ATOM 0 HB2 ARG A 7 -2.050 9.095 4.709 1.00 75.44 H new ATOM 0 HB3 ARG A 7 -2.959 10.593 4.748 1.00 75.44 H new ATOM 0 HG2 ARG A 7 -1.109 11.869 5.123 1.00 63.11 H new ATOM 0 HG3 ARG A 7 -0.387 10.701 6.211 1.00 63.11 H new ATOM 0 HD2 ARG A 7 -0.397 9.459 3.658 1.00 24.11 H new ATOM 0 HD3 ARG A 7 0.100 11.115 3.373 1.00 24.11 H new ATOM 0 HE ARG A 7 1.597 9.045 4.811 1.00 33.31 H new ATOM 0 HH11 ARG A 7 1.134 12.505 4.286 1.00 62.22 H new ATOM 0 HH12 ARG A 7 2.771 12.921 4.804 1.00 62.22 H new ATOM 0 HH21 ARG A 7 3.699 9.587 5.474 1.00 41.22 H new ATOM 0 HH22 ARG A 7 4.217 11.276 5.474 1.00 41.22 H new ATOM 132 N ARG A 8 -4.666 8.283 6.643 1.00 1.55 N ATOM 133 CA ARG A 8 -6.096 7.999 6.633 1.00 4.35 C ATOM 134 C ARG A 8 -6.606 7.730 8.045 1.00 60.15 C ATOM 135 O ARG A 8 -7.742 8.068 8.380 1.00 44.21 O ATOM 136 CB ARG A 8 -6.392 6.797 5.735 1.00 12.51 C ATOM 137 CG ARG A 8 -6.699 7.172 4.295 1.00 44.00 C ATOM 138 CD ARG A 8 -5.819 6.407 3.320 1.00 34.42 C ATOM 139 NE ARG A 8 -5.542 7.180 2.111 1.00 2.44 N ATOM 140 CZ ARG A 8 -4.679 8.189 2.066 1.00 34.41 C ATOM 141 NH1 ARG A 8 -4.014 8.546 3.155 1.00 31.11 N ATOM 142 NH2 ARG A 8 -4.481 8.843 0.928 1.00 61.32 N ATOM 0 H ARG A 8 -4.071 7.455 6.629 1.00 1.55 H new ATOM 0 HA ARG A 8 -6.612 8.874 6.239 1.00 4.35 H new ATOM 0 HB2 ARG A 8 -5.536 6.123 5.751 1.00 12.51 H new ATOM 0 HB3 ARG A 8 -7.238 6.247 6.146 1.00 12.51 H new ATOM 0 HG2 ARG A 8 -7.747 6.965 4.080 1.00 44.00 H new ATOM 0 HG3 ARG A 8 -6.551 8.243 4.157 1.00 44.00 H new ATOM 0 HD2 ARG A 8 -4.879 6.147 3.807 1.00 34.42 H new ATOM 0 HD3 ARG A 8 -6.307 5.471 3.048 1.00 34.42 H new ATOM 0 HE ARG A 8 -6.038 6.931 1.255 1.00 2.44 H new ATOM 0 HH11 ARG A 8 -4.164 8.046 4.031 1.00 31.11 H new ATOM 0 HH12 ARG A 8 -3.352 9.321 3.117 1.00 31.11 H new ATOM 0 HH21 ARG A 8 -4.992 8.571 0.088 1.00 61.32 H new ATOM 0 HH22 ARG A 8 -3.818 9.618 0.894 1.00 61.32 H new ATOM 153 N GLY A 9 -5.760 7.120 8.870 1.00 72.43 N ATOM 154 CA GLY A 9 -6.145 6.816 10.236 1.00 10.13 C ATOM 155 C GLY A 9 -6.046 5.337 10.551 1.00 33.13 C ATOM 156 O GLY A 9 -6.615 4.866 11.534 1.00 44.12 O ATOM 0 H GLY A 9 -4.815 6.831 8.617 1.00 72.43 H new ATOM 0 HA2 GLY A 9 -5.508 7.374 10.922 1.00 10.13 H new ATOM 0 HA3 GLY A 9 -7.168 7.153 10.405 1.00 10.13 H new ATOM 160 N GLU A 10 -5.322 4.602 9.712 1.00 55.12 N ATOM 161 CA GLU A 10 -5.154 3.166 9.905 1.00 23.34 C ATOM 162 C GLU A 10 -3.684 2.814 10.114 1.00 62.41 C ATOM 163 O GLU A 10 -3.359 1.748 10.634 1.00 13.35 O ATOM 164 CB GLU A 10 -5.706 2.399 8.702 1.00 75.32 C ATOM 165 CG GLU A 10 -7.075 2.879 8.250 1.00 64.13 C ATOM 166 CD GLU A 10 -8.162 2.581 9.263 1.00 52.33 C ATOM 167 OE1 GLU A 10 -7.993 2.952 10.443 1.00 40.03 O ATOM 168 OE2 GLU A 10 -9.183 1.974 8.877 1.00 13.04 O ATOM 0 H GLU A 10 -4.843 4.977 8.893 1.00 55.12 H new ATOM 0 HA GLU A 10 -5.710 2.878 10.797 1.00 23.34 H new ATOM 0 HB2 GLU A 10 -5.006 2.490 7.871 1.00 75.32 H new ATOM 0 HB3 GLU A 10 -5.766 1.340 8.953 1.00 75.32 H new ATOM 0 HG2 GLU A 10 -7.037 3.953 8.069 1.00 64.13 H new ATOM 0 HG3 GLU A 10 -7.327 2.404 7.302 1.00 64.13 H new ATOM 173 N GLU A 11 -2.800 3.721 9.706 1.00 20.10 N ATOM 174 CA GLU A 11 -1.365 3.506 9.848 1.00 32.34 C ATOM 175 C GLU A 11 -0.864 2.490 8.824 1.00 64.52 C ATOM 176 O GLU A 11 -0.025 2.807 7.981 1.00 42.11 O ATOM 177 CB GLU A 11 -1.036 3.025 11.263 1.00 61.20 C ATOM 178 CG GLU A 11 0.365 3.393 11.720 1.00 14.01 C ATOM 179 CD GLU A 11 0.939 2.391 12.703 1.00 12.33 C ATOM 180 OE1 GLU A 11 0.149 1.731 13.409 1.00 13.25 O ATOM 181 OE2 GLU A 11 2.181 2.267 12.766 1.00 20.44 O ATOM 0 H GLU A 11 -3.053 4.610 9.275 1.00 20.10 H new ATOM 0 HA GLU A 11 -0.861 4.456 9.669 1.00 32.34 H new ATOM 0 HB2 GLU A 11 -1.759 3.449 11.959 1.00 61.20 H new ATOM 0 HB3 GLU A 11 -1.150 1.942 11.305 1.00 61.20 H new ATOM 0 HG2 GLU A 11 1.020 3.461 10.852 1.00 14.01 H new ATOM 0 HG3 GLU A 11 0.345 4.380 12.182 1.00 14.01 H new