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= -1.47 K(o=-1.5,f=-0.33) USER MOD Single : A 6 GLN : amide:sc= -1.22 X(o=-1.2,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 3 3.107 2.887 7.436 1.00 5.22 N ATOM 40 CA GLN A 3 2.899 4.325 7.555 1.00 20.04 C ATOM 41 C GLN A 3 2.204 4.878 6.315 1.00 25.45 C ATOM 42 O GLN A 3 2.263 6.077 6.043 1.00 34.21 O ATOM 43 CB GLN A 3 4.235 5.039 7.768 1.00 14.12 C ATOM 44 CG GLN A 3 4.521 5.377 9.222 1.00 41.43 C ATOM 45 CD GLN A 3 4.558 6.871 9.478 1.00 45.23 C ATOM 46 OE1 GLN A 3 5.503 7.386 10.075 1.00 63.11 O ATOM 47 NE2 GLN A 3 3.527 7.574 9.026 1.00 63.24 N ATOM 0 HA GLN A 3 2.258 4.505 8.418 1.00 20.04 H new ATOM 0 HB2 GLN A 3 5.038 4.410 7.385 1.00 14.12 H new ATOM 0 HB3 GLN A 3 4.243 5.958 7.182 1.00 14.12 H new ATOM 0 HG2 GLN A 3 3.757 4.923 9.853 1.00 41.43 H new ATOM 0 HG3 GLN A 3 5.476 4.939 9.512 1.00 41.43 H new ATOM 0 HE21 GLN A 3 2.765 7.105 8.536 1.00 63.24 H new ATOM 0 HE22 GLN A 3 3.496 8.584 9.168 1.00 63.24 H new ATOM 54 N ARG A 4 1.549 3.997 5.568 1.00 14.11 N ATOM 55 CA ARG A 4 0.845 4.398 4.355 1.00 3.40 C ATOM 56 C ARG A 4 -0.585 4.823 4.674 1.00 54.32 C ATOM 57 O ARG A 4 -1.164 5.661 3.980 1.00 24.24 O ATOM 58 CB ARG A 4 0.834 3.250 3.343 1.00 32.24 C ATOM 59 CG ARG A 4 1.886 3.390 2.255 1.00 40.44 C ATOM 60 CD ARG A 4 1.470 2.666 0.983 1.00 60.35 C ATOM 61 NE ARG A 4 0.397 3.366 0.282 1.00 53.11 N ATOM 62 CZ ARG A 4 0.597 4.423 -0.498 1.00 51.12 C ATOM 63 NH1 ARG A 4 1.821 4.899 -0.675 1.00 4.34 N ATOM 64 NH2 ARG A 4 -0.431 5.006 -1.103 1.00 43.54 N ATOM 0 H ARG A 4 1.490 3.001 5.780 1.00 14.11 H new ATOM 0 HA ARG A 4 1.372 5.249 3.923 1.00 3.40 H new ATOM 0 HB2 ARG A 4 0.992 2.309 3.871 1.00 32.24 H new ATOM 0 HB3 ARG A 4 -0.151 3.194 2.880 1.00 32.24 H new ATOM 0 HG2 ARG A 4 2.049 4.446 2.038 1.00 40.44 H new ATOM 0 HG3 ARG A 4 2.835 2.988 2.610 1.00 40.44 H new ATOM 0 HD2 ARG A 4 2.332 2.569 0.323 1.00 60.35 H new ATOM 0 HD3 ARG A 4 1.143 1.656 1.231 1.00 60.35 H new ATOM 0 HE ARG A 4 -0.557 3.025 0.397 1.00 53.11 H new ATOM 0 HH11 ARG A 4 2.613 4.454 -0.212 1.00 4.34 H new ATOM 0 HH12 ARG A 4 1.971 5.711 -1.274 1.00 4.34 H new ATOM 0 HH21 ARG A 4 -1.375 4.643 -0.969 1.00 43.54 H new ATOM 0 HH22 ARG A 4 -0.277 5.817 -1.702 1.00 43.54 H new ATOM 75 N ARG A 5 -1.151 4.239 5.725 1.00 32.21 N ATOM 76 CA ARG A 5 -2.514 4.557 6.133 1.00 41.12 C ATOM 77 C ARG A 5 -2.518 5.567 7.276 1.00 73.30 C ATOM 78 O ARG A 5 -3.572 6.061 7.677 1.00 13.13 O ATOM 79 CB ARG A 5 -3.250 3.285 6.560 1.00 20.31 C ATOM 80 CG ARG A 5 -3.106 2.138 5.573 1.00 53.14 C ATOM 81 CD ARG A 5 -3.601 2.529 4.189 1.00 10.41 C ATOM 82 NE ARG A 5 -5.019 2.879 4.193 1.00 5.45 N ATOM 83 CZ ARG A 5 -5.763 2.940 3.095 1.00 53.11 C ATOM 84 NH1 ARG A 5 -5.228 2.675 1.911 1.00 32.00 N ATOM 85 NH2 ARG A 5 -7.047 3.265 3.179 1.00 30.14 N ATOM 0 H ARG A 5 -0.687 3.543 6.309 1.00 32.21 H new ATOM 0 HA ARG A 5 -3.029 4.998 5.280 1.00 41.12 H new ATOM 0 HB2 ARG A 5 -2.873 2.966 7.532 1.00 20.31 H new ATOM 0 HB3 ARG A 5 -4.308 3.513 6.687 1.00 20.31 H new ATOM 0 HG2 ARG A 5 -2.060 1.836 5.515 1.00 53.14 H new ATOM 0 HG3 ARG A 5 -3.668 1.275 5.931 1.00 53.14 H new ATOM 0 HD2 ARG A 5 -3.020 3.375 3.822 1.00 10.41 H new ATOM 0 HD3 ARG A 5 -3.433 1.703 3.498 1.00 10.41 H new ATOM 0 HE ARG A 5 -5.462 3.088 5.088 1.00 5.45 H new ATOM 0 HH11 ARG A 5 -4.242 2.423 1.842 1.00 32.00 H new ATOM 0 HH12 ARG A 5 -5.803 2.723 1.070 1.00 32.00 H new ATOM 0 HH21 ARG A 5 -7.463 3.468 4.088 1.00 30.14 H new ATOM 0 HH22 ARG A 5 -7.618 3.312 2.335 1.00 30.14 H new ATOM 96 N GLN A 6 -1.332 5.869 7.797 1.00 71.03 N ATOM 97 CA GLN A 6 -1.201 6.820 8.895 1.00 15.44 C ATOM 98 C GLN A 6 -1.833 8.160 8.533 1.00 22.32 C ATOM 99 O GLN A 6 -2.330 8.876 9.402 1.00 74.43 O ATOM 100 CB GLN A 6 0.274 7.018 9.251 1.00 2.23 C ATOM 101 CG GLN A 6 0.602 6.676 10.695 1.00 72.14 C ATOM 102 CD GLN A 6 1.639 7.606 11.293 1.00 61.13 C ATOM 103 OE1 GLN A 6 1.560 8.825 11.140 1.00 72.24 O ATOM 104 NE2 GLN A 6 2.621 7.034 11.981 1.00 73.35 N ATOM 0 H GLN A 6 -0.450 5.469 7.477 1.00 71.03 H new ATOM 0 HA GLN A 6 -1.726 6.414 9.760 1.00 15.44 H new ATOM 0 HB2 GLN A 6 0.884 6.400 8.592 1.00 2.23 H new ATOM 0 HB3 GLN A 6 0.549 8.055 9.060 1.00 2.23 H new ATOM 0 HG2 GLN A 6 -0.309 6.722 11.291 1.00 72.14 H new ATOM 0 HG3 GLN A 6 0.966 5.650 10.748 1.00 72.14 H new ATOM 0 HE21 GLN A 6 2.648 6.020 12.083 1.00 73.35 H new ATOM 0 HE22 GLN A 6 3.348 7.609 12.407 1.00 73.35 H new ATOM 111 N ARG A 7 -1.809 8.492 7.247 1.00 51.34 N ATOM 112 CA ARG A 7 -2.379 9.747 6.771 1.00 14.32 C ATOM 113 C ARG A 7 -3.902 9.718 6.852 1.00 53.04 C ATOM 114 O ARG A 7 -4.550 10.762 6.918 1.00 53.13 O ATOM 115 CB ARG A 7 -1.939 10.018 5.331 1.00 52.40 C ATOM 116 CG ARG A 7 -0.589 10.707 5.226 1.00 53.41 C ATOM 117 CD ARG A 7 0.222 10.169 4.058 1.00 13.42 C ATOM 118 NE ARG A 7 1.580 9.807 4.454 1.00 15.52 N ATOM 119 CZ ARG A 7 2.568 10.686 4.578 1.00 42.23 C ATOM 120 NH1 ARG A 7 2.350 11.971 4.338 1.00 23.51 N ATOM 121 NH2 ARG A 7 3.777 10.279 4.944 1.00 32.05 N ATOM 0 H ARG A 7 -1.401 7.910 6.516 1.00 51.34 H new ATOM 0 HA ARG A 7 -2.014 10.549 7.412 1.00 14.32 H new ATOM 0 HB2 ARG A 7 -1.898 9.073 4.789 1.00 52.40 H new ATOM 0 HB3 ARG A 7 -2.692 10.635 4.840 1.00 52.40 H new ATOM 0 HG2 ARG A 7 -0.736 11.780 5.105 1.00 53.41 H new ATOM 0 HG3 ARG A 7 -0.033 10.564 6.153 1.00 53.41 H new ATOM 0 HD2 ARG A 7 -0.279 9.295 3.641 1.00 13.42 H new ATOM 0 HD3 ARG A 7 0.263 10.920 3.269 1.00 13.42 H new ATOM 0 HE ARG A 7 1.781 8.826 4.646 1.00 15.52 H new ATOM 0 HH11 ARG A 7 1.422 12.287 4.057 1.00 23.51 H new ATOM 0 HH12 ARG A 7 3.110 12.644 4.434 1.00 23.51 H new ATOM 0 HH21 ARG A 7 3.948 9.291 5.130 1.00 32.05 H new ATOM 0 HH22 ARG A 7 4.535 10.954 5.039 1.00 32.05 H new ATOM 132 N ARG A 8 -4.468 8.515 6.847 1.00 3.24 N ATOM 133 CA ARG A 8 -5.914 8.350 6.918 1.00 72.03 C ATOM 134 C ARG A 8 -6.363 8.104 8.355 1.00 75.32 C ATOM 135 O ARG A 8 -7.459 8.502 8.751 1.00 14.45 O ATOM 136 CB ARG A 8 -6.360 7.189 6.028 1.00 42.23 C ATOM 137 CG ARG A 8 -6.605 7.588 4.582 1.00 62.12 C ATOM 138 CD ARG A 8 -5.975 6.597 3.616 1.00 74.12 C ATOM 139 NE ARG A 8 -6.081 7.042 2.229 1.00 50.25 N ATOM 140 CZ ARG A 8 -5.401 8.069 1.732 1.00 52.05 C ATOM 141 NH1 ARG A 8 -4.571 8.754 2.505 1.00 34.50 N ATOM 142 NH2 ARG A 8 -5.552 8.413 0.459 1.00 41.01 N ATOM 0 H ARG A 8 -3.946 7.640 6.794 1.00 3.24 H new ATOM 0 HA ARG A 8 -6.377 9.270 6.563 1.00 72.03 H new ATOM 0 HB2 ARG A 8 -5.600 6.408 6.057 1.00 42.23 H new ATOM 0 HB3 ARG A 8 -7.274 6.759 6.437 1.00 42.23 H new ATOM 0 HG2 ARG A 8 -7.677 7.647 4.396 1.00 62.12 H new ATOM 0 HG3 ARG A 8 -6.196 8.582 4.403 1.00 62.12 H new ATOM 0 HD2 ARG A 8 -4.925 6.458 3.873 1.00 74.12 H new ATOM 0 HD3 ARG A 8 -6.461 5.627 3.724 1.00 74.12 H new ATOM 0 HE ARG A 8 -6.712 6.536 1.608 1.00 50.25 H new ATOM 0 HH11 ARG A 8 -4.453 8.493 3.484 1.00 34.50 H new ATOM 0 HH12 ARG A 8 -4.050 9.542 2.121 1.00 34.50 H new ATOM 0 HH21 ARG A 8 -6.191 7.889 -0.139 1.00 41.01 H new ATOM 0 HH22 ARG A 8 -5.029 9.202 0.078 1.00 41.01 H new ATOM 153 N GLY A 9 -5.508 7.447 9.133 1.00 61.32 N ATOM 154 CA GLY A 9 -5.836 7.161 10.518 1.00 1.21 C ATOM 155 C GLY A 9 -5.828 5.675 10.819 1.00 73.03 C ATOM 156 O GLY A 9 -6.393 5.236 11.821 1.00 21.02 O ATOM 0 H GLY A 9 -4.595 7.108 8.830 1.00 61.32 H new ATOM 0 HA2 GLY A 9 -5.122 7.665 11.169 1.00 1.21 H new ATOM 0 HA3 GLY A 9 -6.820 7.570 10.747 1.00 1.21 H new ATOM 160 N GLU A 10 -5.189 4.899 9.949 1.00 10.14 N ATOM 161 CA GLU A 10 -5.114 3.454 10.127 1.00 64.12 C ATOM 162 C GLU A 10 -3.666 3.002 10.297 1.00 41.32 C ATOM 163 O GLU A 10 -3.402 1.904 10.788 1.00 72.02 O ATOM 164 CB GLU A 10 -5.747 2.737 8.933 1.00 4.22 C ATOM 165 CG GLU A 10 -7.193 2.333 9.163 1.00 42.34 C ATOM 166 CD GLU A 10 -7.379 0.828 9.202 1.00 41.02 C ATOM 167 OE1 GLU A 10 -7.066 0.219 10.247 1.00 72.12 O ATOM 168 OE2 GLU A 10 -7.837 0.259 8.189 1.00 21.13 O ATOM 0 H GLU A 10 -4.716 5.247 9.115 1.00 10.14 H new ATOM 0 HA GLU A 10 -5.666 3.195 11.031 1.00 64.12 H new ATOM 0 HB2 GLU A 10 -5.695 3.387 8.060 1.00 4.22 H new ATOM 0 HB3 GLU A 10 -5.162 1.847 8.703 1.00 4.22 H new ATOM 0 HG2 GLU A 10 -7.542 2.763 10.102 1.00 42.34 H new ATOM 0 HG3 GLU A 10 -7.814 2.752 8.371 1.00 42.34 H new ATOM 173 N GLU A 11 -2.733 3.854 9.887 1.00 75.33 N ATOM 174 CA GLU A 11 -1.313 3.542 9.992 1.00 33.21 C ATOM 175 C GLU A 11 -0.904 2.511 8.943 1.00 63.22 C ATOM 176 O GLU A 11 -0.069 2.785 8.081 1.00 52.23 O ATOM 177 CB GLU A 11 -0.986 3.019 11.392 1.00 22.15 C ATOM 178 CG GLU A 11 0.462 3.234 11.799 1.00 11.41 C ATOM 179 CD GLU A 11 0.613 4.268 12.897 1.00 14.25 C ATOM 180 OE1 GLU A 11 -0.263 5.151 13.005 1.00 30.42 O ATOM 181 OE2 GLU A 11 1.608 4.194 13.648 1.00 73.33 O ATOM 0 H GLU A 11 -2.935 4.767 9.479 1.00 75.33 H new ATOM 0 HA GLU A 11 -0.751 4.459 9.814 1.00 33.21 H new ATOM 0 HB2 GLU A 11 -1.635 3.512 12.116 1.00 22.15 H new ATOM 0 HB3 GLU A 11 -1.212 1.954 11.435 1.00 22.15 H new ATOM 0 HG2 GLU A 11 0.885 2.288 12.136 1.00 11.41 H new ATOM 0 HG3 GLU A 11 1.037 3.548 10.928 1.00 11.41 H new