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 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.381 X(o=-0.38,f=-0.031) USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 3 2.866 2.688 7.719 1.00 22.12 N ATOM 40 CA GLN A 3 2.571 4.098 7.947 1.00 62.12 C ATOM 41 C GLN A 3 2.036 4.755 6.680 1.00 73.25 C ATOM 42 O GLN A 3 2.195 5.959 6.478 1.00 73.02 O ATOM 43 CB GLN A 3 3.825 4.832 8.426 1.00 12.03 C ATOM 44 CG GLN A 3 4.070 4.707 9.921 1.00 11.33 C ATOM 45 CD GLN A 3 4.890 3.482 10.277 1.00 21.23 C ATOM 46 OE1 GLN A 3 6.120 3.528 10.290 1.00 61.00 O ATOM 47 NE2 GLN A 3 4.211 2.380 10.569 1.00 63.41 N ATOM 0 HA GLN A 3 1.804 4.162 8.718 1.00 62.12 H new ATOM 0 HB2 GLN A 3 4.691 4.442 7.891 1.00 12.03 H new ATOM 0 HB3 GLN A 3 3.739 5.887 8.167 1.00 12.03 H new ATOM 0 HG2 GLN A 3 4.584 5.600 10.277 1.00 11.33 H new ATOM 0 HG3 GLN A 3 3.112 4.662 10.440 1.00 11.33 H new ATOM 0 HE21 GLN A 3 3.191 2.388 10.545 1.00 63.41 H new ATOM 0 HE22 GLN A 3 4.709 1.525 10.817 1.00 63.41 H new ATOM 54 N ARG A 4 1.400 3.956 5.828 1.00 32.23 N ATOM 55 CA ARG A 4 0.842 4.461 4.579 1.00 64.31 C ATOM 56 C ARG A 4 -0.584 4.962 4.784 1.00 13.12 C ATOM 57 O ARG A 4 -1.035 5.880 4.098 1.00 22.14 O ATOM 58 CB ARG A 4 0.862 3.367 3.510 1.00 54.14 C ATOM 59 CG ARG A 4 1.966 3.541 2.480 1.00 24.24 C ATOM 60 CD ARG A 4 1.642 2.812 1.186 1.00 35.14 C ATOM 61 NE ARG A 4 2.650 3.050 0.156 1.00 32.34 N ATOM 62 CZ ARG A 4 2.751 4.186 -0.526 1.00 71.24 C ATOM 63 NH1 ARG A 4 1.909 5.183 -0.287 1.00 42.42 N ATOM 64 NH2 ARG A 4 3.695 4.327 -1.447 1.00 12.13 N ATOM 0 H ARG A 4 1.259 2.957 5.980 1.00 32.23 H new ATOM 0 HA ARG A 4 1.457 5.297 4.246 1.00 64.31 H new ATOM 0 HB2 ARG A 4 0.980 2.398 3.996 1.00 54.14 H new ATOM 0 HB3 ARG A 4 -0.101 3.353 2.999 1.00 54.14 H new ATOM 0 HG2 ARG A 4 2.109 4.602 2.275 1.00 24.24 H new ATOM 0 HG3 ARG A 4 2.905 3.165 2.885 1.00 24.24 H new ATOM 0 HD2 ARG A 4 1.569 1.742 1.381 1.00 35.14 H new ATOM 0 HD3 ARG A 4 0.667 3.137 0.821 1.00 35.14 H new ATOM 0 HE ARG A 4 3.313 2.303 -0.051 1.00 32.34 H new ATOM 0 HH11 ARG A 4 1.183 5.078 0.421 1.00 42.42 H new ATOM 0 HH12 ARG A 4 1.988 6.054 -0.812 1.00 42.42 H new ATOM 0 HH21 ARG A 4 4.345 3.563 -1.633 1.00 12.13 H new ATOM 0 HH22 ARG A 4 3.771 5.200 -1.970 1.00 12.13 H new ATOM 75 N ARG A 5 -1.290 4.352 5.730 1.00 64.22 N ATOM 76 CA ARG A 5 -2.666 4.735 6.024 1.00 10.24 C ATOM 77 C ARG A 5 -2.721 5.698 7.206 1.00 54.40 C ATOM 78 O ARG A 5 -3.781 6.230 7.535 1.00 20.13 O ATOM 79 CB ARG A 5 -3.510 3.495 6.323 1.00 31.23 C ATOM 80 CG ARG A 5 -3.248 2.337 5.374 1.00 62.32 C ATOM 81 CD ARG A 5 -4.535 1.613 5.009 1.00 71.23 C ATOM 82 NE ARG A 5 -5.513 2.510 4.400 1.00 34.22 N ATOM 83 CZ ARG A 5 -5.503 2.845 3.115 1.00 63.02 C ATOM 84 NH1 ARG A 5 -4.571 2.359 2.307 1.00 3.13 N ATOM 85 NH2 ARG A 5 -6.427 3.667 2.634 1.00 60.44 N ATOM 0 H ARG A 5 -0.932 3.590 6.306 1.00 64.22 H new ATOM 0 HA ARG A 5 -3.072 5.239 5.147 1.00 10.24 H new ATOM 0 HB2 ARG A 5 -3.312 3.169 7.344 1.00 31.23 H new ATOM 0 HB3 ARG A 5 -4.565 3.763 6.273 1.00 31.23 H new ATOM 0 HG2 ARG A 5 -2.769 2.709 4.468 1.00 62.32 H new ATOM 0 HG3 ARG A 5 -2.554 1.636 5.837 1.00 62.32 H new ATOM 0 HD2 ARG A 5 -4.310 0.799 4.319 1.00 71.23 H new ATOM 0 HD3 ARG A 5 -4.964 1.163 5.904 1.00 71.23 H new ATOM 0 HE ARG A 5 -6.244 2.901 4.994 1.00 34.22 H new ATOM 0 HH11 ARG A 5 -3.859 1.726 2.672 1.00 3.13 H new ATOM 0 HH12 ARG A 5 -4.566 2.618 1.320 1.00 3.13 H new ATOM 0 HH21 ARG A 5 -7.147 4.043 3.252 1.00 60.44 H new ATOM 0 HH22 ARG A 5 -6.418 3.923 1.647 1.00 60.44 H new ATOM 96 N GLN A 6 -1.574 5.917 7.839 1.00 60.33 N ATOM 97 CA GLN A 6 -1.493 6.815 8.985 1.00 32.43 C ATOM 98 C GLN A 6 -2.010 8.204 8.625 1.00 33.42 C ATOM 99 O GLN A 6 -2.471 8.948 9.490 1.00 31.43 O ATOM 100 CB GLN A 6 -0.051 6.909 9.486 1.00 4.20 C ATOM 101 CG GLN A 6 0.071 6.880 11.001 1.00 35.34 C ATOM 102 CD GLN A 6 1.511 6.838 11.470 1.00 0.40 C ATOM 103 OE1 GLN A 6 2.351 7.611 11.005 1.00 63.34 O ATOM 104 NE2 GLN A 6 1.806 5.934 12.395 1.00 63.54 N ATOM 0 H GLN A 6 -0.688 5.485 7.578 1.00 60.33 H new ATOM 0 HA GLN A 6 -2.120 6.408 9.779 1.00 32.43 H new ATOM 0 HB2 GLN A 6 0.524 6.083 9.068 1.00 4.20 H new ATOM 0 HB3 GLN A 6 0.395 7.830 9.112 1.00 4.20 H new ATOM 0 HG2 GLN A 6 -0.417 7.761 11.418 1.00 35.34 H new ATOM 0 HG3 GLN A 6 -0.458 6.009 11.388 1.00 35.34 H new ATOM 0 HE21 GLN A 6 1.079 5.314 12.752 1.00 63.54 H new ATOM 0 HE22 GLN A 6 2.760 5.859 12.749 1.00 63.54 H new ATOM 111 N ARG A 7 -1.931 8.546 7.344 1.00 11.43 N ATOM 112 CA ARG A 7 -2.390 9.847 6.870 1.00 63.15 C ATOM 113 C ARG A 7 -3.914 9.902 6.826 1.00 74.11 C ATOM 114 O ARG A 7 -4.507 10.981 6.856 1.00 63.43 O ATOM 115 CB ARG A 7 -1.818 10.138 5.481 1.00 22.52 C ATOM 116 CG ARG A 7 -0.435 10.767 5.512 1.00 72.12 C ATOM 117 CD ARG A 7 0.463 10.191 4.428 1.00 34.43 C ATOM 118 NE ARG A 7 1.715 9.672 4.974 1.00 52.14 N ATOM 119 CZ ARG A 7 2.763 10.435 5.265 1.00 15.41 C ATOM 120 NH1 ARG A 7 2.710 11.744 5.062 1.00 50.00 N ATOM 121 NH2 ARG A 7 3.866 9.888 5.758 1.00 32.03 N ATOM 0 H ARG A 7 -1.554 7.941 6.615 1.00 11.43 H new ATOM 0 HA ARG A 7 -2.036 10.606 7.568 1.00 63.15 H new ATOM 0 HB2 ARG A 7 -1.772 9.208 4.914 1.00 22.52 H new ATOM 0 HB3 ARG A 7 -2.499 10.803 4.949 1.00 22.52 H new ATOM 0 HG2 ARG A 7 -0.521 11.845 5.379 1.00 72.12 H new ATOM 0 HG3 ARG A 7 0.020 10.601 6.489 1.00 72.12 H new ATOM 0 HD2 ARG A 7 -0.064 9.392 3.907 1.00 34.43 H new ATOM 0 HD3 ARG A 7 0.682 10.963 3.690 1.00 34.43 H new ATOM 0 HE ARG A 7 1.788 8.668 5.141 1.00 52.14 H new ATOM 0 HH11 ARG A 7 1.863 12.167 4.682 1.00 50.00 H new ATOM 0 HH12 ARG A 7 3.516 12.328 5.286 1.00 50.00 H new ATOM 0 HH21 ARG A 7 3.910 8.881 5.914 1.00 32.03 H new ATOM 0 HH22 ARG A 7 4.670 10.474 5.981 1.00 32.03 H new ATOM 132 N ARG A 8 -4.542 8.733 6.754 1.00 62.40 N ATOM 133 CA ARG A 8 -5.996 8.649 6.705 1.00 71.54 C ATOM 134 C ARG A 8 -6.575 8.413 8.098 1.00 54.53 C ATOM 135 O ARG A 8 -7.662 8.892 8.418 1.00 54.04 O ATOM 136 CB ARG A 8 -6.432 7.525 5.762 1.00 64.54 C ATOM 137 CG ARG A 8 -6.532 7.955 4.308 1.00 75.45 C ATOM 138 CD ARG A 8 -5.771 7.009 3.394 1.00 44.04 C ATOM 139 NE ARG A 8 -5.485 7.613 2.095 1.00 74.44 N ATOM 140 CZ ARG A 8 -4.587 7.134 1.243 1.00 10.11 C ATOM 141 NH1 ARG A 8 -3.890 6.049 1.550 1.00 50.41 N ATOM 142 NH2 ARG A 8 -4.385 7.740 0.080 1.00 3.31 N ATOM 0 H ARG A 8 -4.066 7.831 6.728 1.00 62.40 H new ATOM 0 HA ARG A 8 -6.377 9.598 6.328 1.00 71.54 H new ATOM 0 HB2 ARG A 8 -5.723 6.701 5.840 1.00 64.54 H new ATOM 0 HB3 ARG A 8 -7.400 7.145 6.087 1.00 64.54 H new ATOM 0 HG2 ARG A 8 -7.580 7.988 4.008 1.00 75.45 H new ATOM 0 HG3 ARG A 8 -6.137 8.965 4.198 1.00 75.45 H new ATOM 0 HD2 ARG A 8 -4.836 6.718 3.872 1.00 44.04 H new ATOM 0 HD3 ARG A 8 -6.352 6.098 3.250 1.00 44.04 H new ATOM 0 HE ARG A 8 -6.004 8.449 1.828 1.00 74.44 H new ATOM 0 HH11 ARG A 8 -4.043 5.580 2.443 1.00 50.41 H new ATOM 0 HH12 ARG A 8 -3.201 5.683 0.893 1.00 50.41 H new ATOM 0 HH21 ARG A 8 -4.920 8.575 -0.160 1.00 3.31 H new ATOM 0 HH22 ARG A 8 -3.695 7.371 -0.574 1.00 3.31 H new ATOM 153 N GLY A 9 -5.841 7.670 8.920 1.00 62.13 N ATOM 154 CA GLY A 9 -6.298 7.382 10.267 1.00 11.13 C ATOM 155 C GLY A 9 -6.398 5.895 10.541 1.00 13.11 C ATOM 156 O GLY A 9 -7.054 5.476 11.494 1.00 4.00 O ATOM 0 H GLY A 9 -4.938 7.262 8.677 1.00 62.13 H new ATOM 0 HA2 GLY A 9 -5.613 7.835 10.984 1.00 11.13 H new ATOM 0 HA3 GLY A 9 -7.273 7.843 10.423 1.00 11.13 H new ATOM 160 N GLU A 10 -5.747 5.096 9.701 1.00 0.21 N ATOM 161 CA GLU A 10 -5.769 3.646 9.856 1.00 24.40 C ATOM 162 C GLU A 10 -4.364 3.105 10.105 1.00 40.32 C ATOM 163 O GLU A 10 -4.196 2.018 10.658 1.00 4.44 O ATOM 164 CB GLU A 10 -6.369 2.986 8.613 1.00 32.35 C ATOM 165 CG GLU A 10 -7.775 3.463 8.291 1.00 54.52 C ATOM 166 CD GLU A 10 -7.832 4.307 7.032 1.00 30.24 C ATOM 167 OE1 GLU A 10 -7.077 4.008 6.084 1.00 4.20 O ATOM 168 OE2 GLU A 10 -8.629 5.267 6.996 1.00 62.42 O ATOM 0 H GLU A 10 -5.199 5.428 8.907 1.00 0.21 H new ATOM 0 HA GLU A 10 -6.390 3.408 10.719 1.00 24.40 H new ATOM 0 HB2 GLU A 10 -5.722 3.184 7.758 1.00 32.35 H new ATOM 0 HB3 GLU A 10 -6.385 1.906 8.757 1.00 32.35 H new ATOM 0 HG2 GLU A 10 -8.430 2.599 8.175 1.00 54.52 H new ATOM 0 HG3 GLU A 10 -8.159 4.043 9.130 1.00 54.52 H new ATOM 173 N GLU A 11 -3.359 3.871 9.692 1.00 50.44 N ATOM 174 CA GLU A 11 -1.969 3.466 9.868 1.00 30.03 C ATOM 175 C GLU A 11 -1.595 2.360 8.885 1.00 31.24 C ATOM 176 O GLU A 11 -0.714 2.536 8.044 1.00 24.01 O ATOM 177 CB GLU A 11 -1.731 2.992 11.302 1.00 45.45 C ATOM 178 CG GLU A 11 -0.292 3.146 11.764 1.00 2.43 C ATOM 179 CD GLU A 11 -0.169 3.231 13.273 1.00 35.23 C ATOM 180 OE1 GLU A 11 -1.216 3.240 13.954 1.00 43.31 O ATOM 181 OE2 GLU A 11 0.974 3.290 13.772 1.00 0.14 O ATOM 0 H GLU A 11 -3.481 4.774 9.234 1.00 50.44 H new ATOM 0 HA GLU A 11 -1.337 4.332 9.670 1.00 30.03 H new ATOM 0 HB2 GLU A 11 -2.381 3.553 11.973 1.00 45.45 H new ATOM 0 HB3 GLU A 11 -2.019 1.944 11.381 1.00 45.45 H new ATOM 0 HG2 GLU A 11 0.294 2.301 11.403 1.00 2.43 H new ATOM 0 HG3 GLU A 11 0.135 4.044 11.317 1.00 2.43 H new