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= -0.187 K(o=-0.19,f=-2.2!) USER MOD Single : A 6 GLN : amide:sc= -0.315 X(o=-0.32,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 3 3.082 2.252 7.276 1.00 43.02 N ATOM 40 CA GLN A 3 2.748 3.638 7.583 1.00 71.33 C ATOM 41 C GLN A 3 2.130 4.330 6.373 1.00 32.13 C ATOM 42 O GLN A 3 2.341 5.523 6.153 1.00 4.32 O ATOM 43 CB GLN A 3 3.996 4.396 8.037 1.00 71.52 C ATOM 44 CG GLN A 3 4.364 4.147 9.491 1.00 1.11 C ATOM 45 CD GLN A 3 5.855 4.262 9.743 1.00 1.35 C ATOM 46 OE1 GLN A 3 6.637 4.485 8.819 1.00 3.25 O ATOM 47 NE2 GLN A 3 6.256 4.111 11.000 1.00 10.51 N ATOM 0 HA GLN A 3 2.017 3.639 8.391 1.00 71.33 H new ATOM 0 HB2 GLN A 3 4.836 4.109 7.404 1.00 71.52 H new ATOM 0 HB3 GLN A 3 3.836 5.464 7.889 1.00 71.52 H new ATOM 0 HG2 GLN A 3 3.836 4.861 10.123 1.00 1.11 H new ATOM 0 HG3 GLN A 3 4.026 3.153 9.782 1.00 1.11 H new ATOM 0 HE21 GLN A 3 5.573 3.927 11.735 1.00 10.51 H new ATOM 0 HE22 GLN A 3 7.247 4.179 11.231 1.00 10.51 H new ATOM 54 N ARG A 4 1.368 3.573 5.589 1.00 64.05 N ATOM 55 CA ARG A 4 0.721 4.114 4.399 1.00 42.51 C ATOM 56 C ARG A 4 -0.664 4.660 4.735 1.00 21.33 C ATOM 57 O ARG A 4 -1.147 5.590 4.089 1.00 52.31 O ATOM 58 CB ARG A 4 0.608 3.036 3.320 1.00 21.23 C ATOM 59 CG ARG A 4 1.603 3.205 2.184 1.00 23.41 C ATOM 60 CD ARG A 4 1.090 2.581 0.896 1.00 73.11 C ATOM 61 NE ARG A 4 1.297 1.136 0.867 1.00 21.22 N ATOM 62 CZ ARG A 4 0.618 0.312 0.078 1.00 41.22 C ATOM 63 NH1 ARG A 4 -0.308 0.787 -0.743 1.00 74.43 N ATOM 64 NH2 ARG A 4 0.863 -0.992 0.109 1.00 62.33 N ATOM 0 H ARG A 4 1.184 2.584 5.756 1.00 64.05 H new ATOM 0 HA ARG A 4 1.334 4.933 4.022 1.00 42.51 H new ATOM 0 HB2 ARG A 4 0.755 2.058 3.778 1.00 21.23 H new ATOM 0 HB3 ARG A 4 -0.402 3.047 2.911 1.00 21.23 H new ATOM 0 HG2 ARG A 4 1.797 4.266 2.024 1.00 23.41 H new ATOM 0 HG3 ARG A 4 2.552 2.745 2.459 1.00 23.41 H new ATOM 0 HD2 ARG A 4 0.027 2.797 0.787 1.00 73.11 H new ATOM 0 HD3 ARG A 4 1.597 3.037 0.046 1.00 73.11 H new ATOM 0 HE ARG A 4 2.002 0.738 1.487 1.00 21.22 H new ATOM 0 HH11 ARG A 4 -0.501 1.788 -0.770 1.00 74.43 H new ATOM 0 HH12 ARG A 4 -0.828 0.151 -1.348 1.00 74.43 H new ATOM 0 HH21 ARG A 4 1.574 -1.363 0.740 1.00 62.33 H new ATOM 0 HH22 ARG A 4 0.340 -1.624 -0.498 1.00 62.33 H new ATOM 75 N ARG A 5 -1.295 4.077 5.748 1.00 0.50 N ATOM 76 CA ARG A 5 -2.624 4.504 6.167 1.00 53.42 C ATOM 77 C ARG A 5 -2.539 5.472 7.344 1.00 24.02 C ATOM 78 O ARG A 5 -3.544 6.040 7.766 1.00 40.43 O ATOM 79 CB ARG A 5 -3.475 3.291 6.551 1.00 74.31 C ATOM 80 CG ARG A 5 -3.525 2.218 5.476 1.00 61.03 C ATOM 81 CD ARG A 5 -4.097 2.758 4.175 1.00 73.52 C ATOM 82 NE ARG A 5 -5.457 3.263 4.343 1.00 52.32 N ATOM 83 CZ ARG A 5 -6.310 3.423 3.338 1.00 55.04 C ATOM 84 NH1 ARG A 5 -5.946 3.120 2.100 1.00 73.02 N ATOM 85 NH2 ARG A 5 -7.532 3.888 3.570 1.00 2.35 N ATOM 0 H ARG A 5 -0.907 3.308 6.294 1.00 0.50 H new ATOM 0 HA ARG A 5 -3.094 5.019 5.329 1.00 53.42 H new ATOM 0 HB2 ARG A 5 -3.079 2.856 7.469 1.00 74.31 H new ATOM 0 HB3 ARG A 5 -4.490 3.624 6.768 1.00 74.31 H new ATOM 0 HG2 ARG A 5 -2.521 1.831 5.300 1.00 61.03 H new ATOM 0 HG3 ARG A 5 -4.133 1.382 5.823 1.00 61.03 H new ATOM 0 HD2 ARG A 5 -3.457 3.558 3.802 1.00 73.52 H new ATOM 0 HD3 ARG A 5 -4.093 1.969 3.423 1.00 73.52 H new ATOM 0 HE ARG A 5 -5.769 3.506 5.283 1.00 52.32 H new ATOM 0 HH11 ARG A 5 -5.008 2.763 1.917 1.00 73.02 H new ATOM 0 HH12 ARG A 5 -6.604 3.244 1.330 1.00 73.02 H new ATOM 0 HH21 ARG A 5 -7.816 4.123 4.521 1.00 2.35 H new ATOM 0 HH22 ARG A 5 -8.186 4.010 2.797 1.00 2.35 H new ATOM 96 N GLN A 6 -1.331 5.652 7.869 1.00 31.53 N ATOM 97 CA GLN A 6 -1.115 6.550 8.997 1.00 5.13 C ATOM 98 C GLN A 6 -1.618 7.954 8.680 1.00 31.00 C ATOM 99 O GLN A 6 -2.017 8.698 9.576 1.00 3.04 O ATOM 100 CB GLN A 6 0.371 6.598 9.360 1.00 20.41 C ATOM 101 CG GLN A 6 0.638 6.455 10.850 1.00 22.42 C ATOM 102 CD GLN A 6 2.064 6.807 11.223 1.00 4.02 C ATOM 103 OE1 GLN A 6 2.615 7.801 10.749 1.00 22.24 O ATOM 104 NE2 GLN A 6 2.671 5.992 12.078 1.00 63.20 N ATOM 0 H GLN A 6 -0.488 5.188 7.531 1.00 31.53 H new ATOM 0 HA GLN A 6 -1.678 6.166 9.848 1.00 5.13 H new ATOM 0 HB2 GLN A 6 0.892 5.802 8.828 1.00 20.41 H new ATOM 0 HB3 GLN A 6 0.791 7.542 9.013 1.00 20.41 H new ATOM 0 HG2 GLN A 6 -0.047 7.099 11.402 1.00 22.42 H new ATOM 0 HG3 GLN A 6 0.429 5.430 11.156 1.00 22.42 H new ATOM 0 HE21 GLN A 6 2.177 5.179 12.446 1.00 63.20 H new ATOM 0 HE22 GLN A 6 3.631 6.179 12.366 1.00 63.20 H new ATOM 111 N ARG A 7 -1.598 8.309 7.400 1.00 63.32 N ATOM 112 CA ARG A 7 -2.052 9.625 6.965 1.00 65.43 C ATOM 113 C ARG A 7 -3.572 9.726 7.033 1.00 11.30 C ATOM 114 O ARG A 7 -4.130 10.820 7.119 1.00 23.15 O ATOM 115 CB ARG A 7 -1.574 9.907 5.540 1.00 72.40 C ATOM 116 CG ARG A 7 -0.164 10.471 5.470 1.00 40.12 C ATOM 117 CD ARG A 7 0.625 9.859 4.322 1.00 72.34 C ATOM 118 NE ARG A 7 1.867 9.242 4.780 1.00 53.23 N ATOM 119 CZ ARG A 7 2.980 9.924 5.024 1.00 54.12 C ATOM 120 NH1 ARG A 7 3.006 11.239 4.855 1.00 21.15 N ATOM 121 NH2 ARG A 7 4.070 9.291 5.437 1.00 43.10 N ATOM 0 H ARG A 7 -1.272 7.704 6.646 1.00 63.32 H new ATOM 0 HA ARG A 7 -1.626 10.369 7.638 1.00 65.43 H new ATOM 0 HB2 ARG A 7 -1.616 8.983 4.963 1.00 72.40 H new ATOM 0 HB3 ARG A 7 -2.261 10.609 5.068 1.00 72.40 H new ATOM 0 HG2 ARG A 7 -0.210 11.553 5.346 1.00 40.12 H new ATOM 0 HG3 ARG A 7 0.353 10.280 6.411 1.00 40.12 H new ATOM 0 HD2 ARG A 7 0.012 9.111 3.819 1.00 72.34 H new ATOM 0 HD3 ARG A 7 0.853 10.631 3.587 1.00 72.34 H new ATOM 0 HE ARG A 7 1.880 8.232 4.920 1.00 53.23 H new ATOM 0 HH11 ARG A 7 2.170 11.729 4.537 1.00 21.15 H new ATOM 0 HH12 ARG A 7 3.862 11.761 5.043 1.00 21.15 H new ATOM 0 HH21 ARG A 7 4.054 8.280 5.567 1.00 43.10 H new ATOM 0 HH22 ARG A 7 4.924 9.816 5.624 1.00 43.10 H new ATOM 132 N ARG A 8 -4.238 8.576 6.993 1.00 74.21 N ATOM 133 CA ARG A 8 -5.695 8.534 7.048 1.00 23.22 C ATOM 134 C ARG A 8 -6.178 8.301 8.476 1.00 53.45 C ATOM 135 O ARG A 8 -7.231 8.799 8.875 1.00 23.24 O ATOM 136 CB ARG A 8 -6.230 7.433 6.131 1.00 74.31 C ATOM 137 CG ARG A 8 -6.509 7.904 4.713 1.00 2.44 C ATOM 138 CD ARG A 8 -5.837 7.004 3.686 1.00 33.21 C ATOM 139 NE ARG A 8 -5.586 7.703 2.428 1.00 42.25 N ATOM 140 CZ ARG A 8 -6.537 7.997 1.548 1.00 62.54 C ATOM 141 NH1 ARG A 8 -7.795 7.656 1.788 1.00 61.52 N ATOM 142 NH2 ARG A 8 -6.229 8.635 0.426 1.00 60.55 N ATOM 0 H ARG A 8 -3.792 7.661 6.923 1.00 74.21 H new ATOM 0 HA ARG A 8 -6.074 9.497 6.707 1.00 23.22 H new ATOM 0 HB2 ARG A 8 -5.509 6.617 6.098 1.00 74.31 H new ATOM 0 HB3 ARG A 8 -7.148 7.030 6.558 1.00 74.31 H new ATOM 0 HG2 ARG A 8 -7.585 7.918 4.538 1.00 2.44 H new ATOM 0 HG3 ARG A 8 -6.153 8.927 4.591 1.00 2.44 H new ATOM 0 HD2 ARG A 8 -4.895 6.634 4.090 1.00 33.21 H new ATOM 0 HD3 ARG A 8 -6.467 6.134 3.498 1.00 33.21 H new ATOM 0 HE ARG A 8 -4.628 7.981 2.213 1.00 42.25 H new ATOM 0 HH11 ARG A 8 -8.035 7.167 2.650 1.00 61.52 H new ATOM 0 HH12 ARG A 8 -8.523 7.883 1.111 1.00 61.52 H new ATOM 0 HH21 ARG A 8 -5.262 8.900 0.239 1.00 60.55 H new ATOM 0 HH22 ARG A 8 -6.959 8.861 -0.249 1.00 60.55 H new ATOM 153 N GLY A 9 -5.402 7.540 9.242 1.00 53.15 N ATOM 154 CA GLY A 9 -5.768 7.255 10.617 1.00 4.32 C ATOM 155 C GLY A 9 -5.891 5.768 10.886 1.00 42.12 C ATOM 156 O GLY A 9 -6.511 5.357 11.867 1.00 62.53 O ATOM 0 H GLY A 9 -4.527 7.116 8.935 1.00 53.15 H new ATOM 0 HA2 GLY A 9 -5.020 7.682 11.285 1.00 4.32 H new ATOM 0 HA3 GLY A 9 -6.715 7.743 10.846 1.00 4.32 H new ATOM 160 N GLU A 10 -5.301 4.958 10.013 1.00 23.24 N ATOM 161 CA GLU A 10 -5.350 3.509 10.161 1.00 5.14 C ATOM 162 C GLU A 10 -3.944 2.928 10.300 1.00 51.24 C ATOM 163 O GLU A 10 -3.777 1.763 10.662 1.00 61.51 O ATOM 164 CB GLU A 10 -6.058 2.874 8.963 1.00 34.53 C ATOM 165 CG GLU A 10 -7.545 2.652 9.183 1.00 22.04 C ATOM 166 CD GLU A 10 -8.038 1.355 8.572 1.00 5.22 C ATOM 167 OE1 GLU A 10 -7.342 0.813 7.688 1.00 4.22 O ATOM 168 OE2 GLU A 10 -9.120 0.882 8.978 1.00 3.21 O ATOM 0 H GLU A 10 -4.783 5.281 9.196 1.00 23.24 H new ATOM 0 HA GLU A 10 -5.911 3.282 11.068 1.00 5.14 H new ATOM 0 HB2 GLU A 10 -5.920 3.512 8.090 1.00 34.53 H new ATOM 0 HB3 GLU A 10 -5.586 1.918 8.737 1.00 34.53 H new ATOM 0 HG2 GLU A 10 -7.753 2.648 10.253 1.00 22.04 H new ATOM 0 HG3 GLU A 10 -8.100 3.486 8.754 1.00 22.04 H new ATOM 173 N GLU A 11 -2.940 3.749 10.011 1.00 1.30 N ATOM 174 CA GLU A 11 -1.551 3.316 10.103 1.00 20.42 C ATOM 175 C GLU A 11 -1.199 2.369 8.960 1.00 51.23 C ATOM 176 O GLU A 11 -0.336 2.668 8.134 1.00 75.21 O ATOM 177 CB GLU A 11 -1.295 2.630 11.446 1.00 65.50 C ATOM 178 CG GLU A 11 -1.960 3.325 12.622 1.00 54.15 C ATOM 179 CD GLU A 11 -1.756 4.827 12.603 1.00 74.54 C ATOM 180 OE1 GLU A 11 -0.721 5.291 13.126 1.00 60.45 O ATOM 181 OE2 GLU A 11 -2.630 5.540 12.066 1.00 40.53 O ATOM 0 H GLU A 11 -3.062 4.716 9.712 1.00 1.30 H new ATOM 0 HA GLU A 11 -0.917 4.199 10.028 1.00 20.42 H new ATOM 0 HB2 GLU A 11 -1.653 1.602 11.393 1.00 65.50 H new ATOM 0 HB3 GLU A 11 -0.220 2.585 11.622 1.00 65.50 H new ATOM 0 HG2 GLU A 11 -3.028 3.107 12.612 1.00 54.15 H new ATOM 0 HG3 GLU A 11 -1.561 2.920 13.552 1.00 54.15 H new