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 K(o=0,f=-0.69) USER MOD Single : A 6 GLN : amide:sc= -0.943 K(o=-0.94,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 3 3.119 2.855 7.954 1.00 44.13 N ATOM 40 CA GLN A 3 2.865 4.281 8.123 1.00 42.33 C ATOM 41 C GLN A 3 2.295 4.887 6.844 1.00 24.42 C ATOM 42 O GLN A 3 2.452 6.081 6.589 1.00 62.32 O ATOM 43 CB GLN A 3 4.152 5.005 8.516 1.00 33.51 C ATOM 44 CG GLN A 3 4.468 4.922 10.002 1.00 55.51 C ATOM 45 CD GLN A 3 5.842 5.470 10.337 1.00 74.13 C ATOM 46 OE1 GLN A 3 6.454 6.176 9.536 1.00 71.23 O ATOM 47 NE2 GLN A 3 6.332 5.147 11.527 1.00 24.44 N ATOM 0 HA GLN A 3 2.131 4.403 8.919 1.00 42.33 H new ATOM 0 HB2 GLN A 3 4.984 4.582 7.952 1.00 33.51 H new ATOM 0 HB3 GLN A 3 4.072 6.053 8.228 1.00 33.51 H new ATOM 0 HG2 GLN A 3 3.714 5.475 10.562 1.00 55.51 H new ATOM 0 HG3 GLN A 3 4.406 3.883 10.325 1.00 55.51 H new ATOM 0 HE21 GLN A 3 5.789 4.559 12.159 1.00 24.44 H new ATOM 0 HE22 GLN A 3 7.251 5.487 11.809 1.00 24.44 H new ATOM 54 N ARG A 4 1.635 4.056 6.044 1.00 22.25 N ATOM 55 CA ARG A 4 1.044 4.510 4.791 1.00 21.51 C ATOM 56 C ARG A 4 -0.389 4.987 5.008 1.00 45.23 C ATOM 57 O ARG A 4 -0.833 5.955 4.390 1.00 22.24 O ATOM 58 CB ARG A 4 1.069 3.387 3.754 1.00 50.02 C ATOM 59 CG ARG A 4 2.175 3.534 2.723 1.00 51.31 C ATOM 60 CD ARG A 4 1.785 2.905 1.394 1.00 73.21 C ATOM 61 NE ARG A 4 2.941 2.700 0.525 1.00 61.51 N ATOM 62 CZ ARG A 4 2.880 2.072 -0.644 1.00 33.10 C ATOM 63 NH1 ARG A 4 1.725 1.591 -1.082 1.00 72.22 N ATOM 64 NH2 ARG A 4 3.975 1.925 -1.377 1.00 21.04 N ATOM 0 H ARG A 4 1.496 3.065 6.241 1.00 22.25 H new ATOM 0 HA ARG A 4 1.635 5.348 4.422 1.00 21.51 H new ATOM 0 HB2 ARG A 4 1.187 2.433 4.267 1.00 50.02 H new ATOM 0 HB3 ARG A 4 0.108 3.356 3.241 1.00 50.02 H new ATOM 0 HG2 ARG A 4 2.398 4.591 2.575 1.00 51.31 H new ATOM 0 HG3 ARG A 4 3.086 3.065 3.095 1.00 51.31 H new ATOM 0 HD2 ARG A 4 1.294 1.949 1.576 1.00 73.21 H new ATOM 0 HD3 ARG A 4 1.061 3.544 0.889 1.00 73.21 H new ATOM 0 HE ARG A 4 3.845 3.059 0.833 1.00 61.51 H new ATOM 0 HH11 ARG A 4 0.880 1.703 -0.521 1.00 72.22 H new ATOM 0 HH12 ARG A 4 1.681 1.109 -1.980 1.00 72.22 H new ATOM 0 HH21 ARG A 4 4.865 2.294 -1.043 1.00 21.04 H new ATOM 0 HH22 ARG A 4 3.927 1.443 -2.274 1.00 21.04 H new ATOM 75 N ARG A 5 -1.109 4.298 5.888 1.00 35.24 N ATOM 76 CA ARG A 5 -2.493 4.650 6.185 1.00 51.02 C ATOM 77 C ARG A 5 -2.577 5.515 7.439 1.00 42.14 C ATOM 78 O ARG A 5 -3.646 6.017 7.786 1.00 21.31 O ATOM 79 CB ARG A 5 -3.335 3.386 6.366 1.00 21.22 C ATOM 80 CG ARG A 5 -4.176 3.035 5.150 1.00 50.40 C ATOM 81 CD ARG A 5 -4.953 1.745 5.364 1.00 52.13 C ATOM 82 NE ARG A 5 -6.391 1.938 5.193 1.00 54.24 N ATOM 83 CZ ARG A 5 -6.994 1.962 4.010 1.00 13.42 C ATOM 84 NH1 ARG A 5 -6.287 1.806 2.899 1.00 13.41 N ATOM 85 NH2 ARG A 5 -8.306 2.143 3.935 1.00 43.31 N ATOM 0 H ARG A 5 -0.757 3.494 6.407 1.00 35.24 H new ATOM 0 HA ARG A 5 -2.885 5.222 5.344 1.00 51.02 H new ATOM 0 HB2 ARG A 5 -2.675 2.549 6.594 1.00 21.22 H new ATOM 0 HB3 ARG A 5 -3.992 3.517 7.226 1.00 21.22 H new ATOM 0 HG2 ARG A 5 -4.870 3.849 4.939 1.00 50.40 H new ATOM 0 HG3 ARG A 5 -3.531 2.932 4.277 1.00 50.40 H new ATOM 0 HD2 ARG A 5 -4.602 0.990 4.661 1.00 52.13 H new ATOM 0 HD3 ARG A 5 -4.755 1.364 6.366 1.00 52.13 H new ATOM 0 HE ARG A 5 -6.963 2.061 6.028 1.00 54.24 H new ATOM 0 HH11 ARG A 5 -5.278 1.667 2.952 1.00 13.41 H new ATOM 0 HH12 ARG A 5 -6.752 1.825 1.992 1.00 13.41 H new ATOM 0 HH21 ARG A 5 -8.854 2.264 4.787 1.00 43.31 H new ATOM 0 HH22 ARG A 5 -8.767 2.161 3.025 1.00 43.31 H new ATOM 96 N GLN A 6 -1.444 5.683 8.113 1.00 72.10 N ATOM 97 CA GLN A 6 -1.392 6.486 9.329 1.00 2.55 C ATOM 98 C GLN A 6 -1.885 7.905 9.067 1.00 55.41 C ATOM 99 O GLN A 6 -2.339 8.593 9.980 1.00 60.43 O ATOM 100 CB GLN A 6 0.035 6.523 9.879 1.00 23.34 C ATOM 101 CG GLN A 6 1.047 7.111 8.908 1.00 42.42 C ATOM 102 CD GLN A 6 1.236 8.603 9.095 1.00 24.44 C ATOM 103 OE1 GLN A 6 0.540 9.234 9.891 1.00 70.22 O ATOM 104 NE2 GLN A 6 2.184 9.176 8.362 1.00 62.15 N ATOM 0 H GLN A 6 -0.551 5.274 7.838 1.00 72.10 H new ATOM 0 HA GLN A 6 -2.048 6.024 10.067 1.00 2.55 H new ATOM 0 HB2 GLN A 6 0.046 7.107 10.799 1.00 23.34 H new ATOM 0 HB3 GLN A 6 0.341 5.510 10.140 1.00 23.34 H new ATOM 0 HG2 GLN A 6 2.005 6.608 9.039 1.00 42.42 H new ATOM 0 HG3 GLN A 6 0.721 6.915 7.886 1.00 42.42 H new ATOM 0 HE21 GLN A 6 2.737 8.615 7.715 1.00 62.15 H new ATOM 0 HE22 GLN A 6 2.359 10.177 8.447 1.00 62.15 H new ATOM 111 N ARG A 7 -1.793 8.336 7.813 1.00 12.12 N ATOM 112 CA ARG A 7 -2.228 9.673 7.431 1.00 73.42 C ATOM 113 C ARG A 7 -3.751 9.749 7.358 1.00 15.21 C ATOM 114 O ARG A 7 -4.333 10.830 7.442 1.00 73.43 O ATOM 115 CB ARG A 7 -1.622 10.064 6.082 1.00 33.42 C ATOM 116 CG ARG A 7 -0.257 10.722 6.195 1.00 24.23 C ATOM 117 CD ARG A 7 0.641 10.348 5.027 1.00 14.02 C ATOM 118 NE ARG A 7 2.004 10.047 5.458 1.00 20.40 N ATOM 119 CZ ARG A 7 2.911 10.979 5.732 1.00 44.52 C ATOM 120 NH1 ARG A 7 2.600 12.263 5.621 1.00 0.45 N ATOM 121 NH2 ARG A 7 4.130 10.626 6.119 1.00 73.32 N ATOM 0 H ARG A 7 -1.421 7.778 7.045 1.00 12.12 H new ATOM 0 HA ARG A 7 -1.882 10.372 8.193 1.00 73.42 H new ATOM 0 HB2 ARG A 7 -1.536 9.173 5.460 1.00 33.42 H new ATOM 0 HB3 ARG A 7 -2.303 10.745 5.571 1.00 33.42 H new ATOM 0 HG2 ARG A 7 -0.376 11.805 6.231 1.00 24.23 H new ATOM 0 HG3 ARG A 7 0.216 10.422 7.130 1.00 24.23 H new ATOM 0 HD2 ARG A 7 0.224 9.482 4.512 1.00 14.02 H new ATOM 0 HD3 ARG A 7 0.661 11.167 4.308 1.00 14.02 H new ATOM 0 HE ARG A 7 2.274 9.068 5.554 1.00 20.40 H new ATOM 0 HH11 ARG A 7 1.663 12.537 5.325 1.00 0.45 H new ATOM 0 HH12 ARG A 7 3.298 12.977 5.832 1.00 0.45 H new ATOM 0 HH21 ARG A 7 4.371 9.639 6.206 1.00 73.32 H new ATOM 0 HH22 ARG A 7 4.826 11.342 6.329 1.00 73.32 H new ATOM 132 N ARG A 8 -4.388 8.594 7.198 1.00 0.22 N ATOM 133 CA ARG A 8 -5.842 8.529 7.112 1.00 33.12 C ATOM 134 C ARG A 8 -6.455 8.220 8.474 1.00 53.23 C ATOM 135 O ARG A 8 -7.541 8.695 8.800 1.00 61.33 O ATOM 136 CB ARG A 8 -6.267 7.467 6.095 1.00 64.31 C ATOM 137 CG ARG A 8 -6.268 7.964 4.660 1.00 40.43 C ATOM 138 CD ARG A 8 -5.349 7.131 3.781 1.00 20.12 C ATOM 139 NE ARG A 8 -4.687 7.939 2.759 1.00 72.02 N ATOM 140 CZ ARG A 8 -3.741 7.473 1.952 1.00 10.02 C ATOM 141 NH1 ARG A 8 -3.346 6.211 2.047 1.00 42.11 N ATOM 142 NH2 ARG A 8 -3.187 8.270 1.047 1.00 71.41 N ATOM 0 H ARG A 8 -3.920 7.690 7.125 1.00 0.22 H new ATOM 0 HA ARG A 8 -6.205 9.503 6.783 1.00 33.12 H new ATOM 0 HB2 ARG A 8 -5.596 6.612 6.174 1.00 64.31 H new ATOM 0 HB3 ARG A 8 -7.266 7.113 6.348 1.00 64.31 H new ATOM 0 HG2 ARG A 8 -7.282 7.930 4.263 1.00 40.43 H new ATOM 0 HG3 ARG A 8 -5.951 9.007 4.635 1.00 40.43 H new ATOM 0 HD2 ARG A 8 -4.597 6.645 4.402 1.00 20.12 H new ATOM 0 HD3 ARG A 8 -5.926 6.340 3.301 1.00 20.12 H new ATOM 0 HE ARG A 8 -4.967 8.915 2.660 1.00 72.02 H new ATOM 0 HH11 ARG A 8 -3.769 5.595 2.741 1.00 42.11 H new ATOM 0 HH12 ARG A 8 -2.619 5.856 1.426 1.00 42.11 H new ATOM 0 HH21 ARG A 8 -3.488 9.242 0.971 1.00 71.41 H new ATOM 0 HH22 ARG A 8 -2.460 7.911 0.428 1.00 71.41 H new ATOM 153 N GLY A 9 -5.750 7.418 9.266 1.00 2.45 N ATOM 154 CA GLY A 9 -6.240 7.057 10.584 1.00 32.23 C ATOM 155 C GLY A 9 -6.378 5.558 10.762 1.00 15.13 C ATOM 156 O GLY A 9 -7.006 5.096 11.713 1.00 4.22 O ATOM 0 H GLY A 9 -4.848 7.012 9.018 1.00 2.45 H new ATOM 0 HA2 GLY A 9 -5.560 7.448 11.341 1.00 32.23 H new ATOM 0 HA3 GLY A 9 -7.208 7.530 10.750 1.00 32.23 H new ATOM 160 N GLU A 10 -5.791 4.799 9.842 1.00 53.11 N ATOM 161 CA GLU A 10 -5.854 3.343 9.901 1.00 72.11 C ATOM 162 C GLU A 10 -4.464 2.746 10.094 1.00 41.03 C ATOM 163 O GLU A 10 -4.324 1.601 10.523 1.00 63.21 O ATOM 164 CB GLU A 10 -6.489 2.786 8.625 1.00 14.45 C ATOM 165 CG GLU A 10 -7.832 3.412 8.289 1.00 42.33 C ATOM 166 CD GLU A 10 -7.723 4.500 7.239 1.00 61.02 C ATOM 167 OE1 GLU A 10 -6.855 4.382 6.348 1.00 24.50 O ATOM 168 OE2 GLU A 10 -8.506 5.470 7.308 1.00 74.21 O ATOM 0 H GLU A 10 -5.267 5.167 9.048 1.00 53.11 H new ATOM 0 HA GLU A 10 -6.471 3.065 10.756 1.00 72.11 H new ATOM 0 HB2 GLU A 10 -5.806 2.944 7.791 1.00 14.45 H new ATOM 0 HB3 GLU A 10 -6.617 1.709 8.733 1.00 14.45 H new ATOM 0 HG2 GLU A 10 -8.511 2.637 7.934 1.00 42.33 H new ATOM 0 HG3 GLU A 10 -8.271 3.830 9.195 1.00 42.33 H new ATOM 173 N GLU A 11 -3.439 3.529 9.772 1.00 51.53 N ATOM 174 CA GLU A 11 -2.059 3.076 9.909 1.00 75.04 C ATOM 175 C GLU A 11 -1.703 2.080 8.809 1.00 34.44 C ATOM 176 O GLU A 11 -0.805 2.326 8.003 1.00 0.13 O ATOM 177 CB GLU A 11 -1.843 2.437 11.281 1.00 51.25 C ATOM 178 CG GLU A 11 -0.403 2.497 11.760 1.00 20.23 C ATOM 179 CD GLU A 11 -0.283 2.368 13.267 1.00 32.51 C ATOM 180 OE1 GLU A 11 -1.170 2.884 13.979 1.00 42.44 O ATOM 181 OE2 GLU A 11 0.698 1.753 13.733 1.00 21.53 O ATOM 0 H GLU A 11 -3.538 4.479 9.415 1.00 51.53 H new ATOM 0 HA GLU A 11 -1.407 3.944 9.815 1.00 75.04 H new ATOM 0 HB2 GLU A 11 -2.481 2.937 12.010 1.00 51.25 H new ATOM 0 HB3 GLU A 11 -2.161 1.395 11.241 1.00 51.25 H new ATOM 0 HG2 GLU A 11 0.168 1.699 11.284 1.00 20.23 H new ATOM 0 HG3 GLU A 11 0.042 3.440 11.443 1.00 20.23 H new