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= -0.521 K(o=-0.52,f=-1) USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 3 3.059 2.464 7.855 1.00 31.04 N ATOM 40 CA GLN A 3 2.932 3.908 8.005 1.00 23.45 C ATOM 41 C GLN A 3 2.407 4.545 6.722 1.00 61.22 C ATOM 42 O GLN A 3 2.602 5.737 6.484 1.00 5.13 O ATOM 43 CB GLN A 3 4.282 4.525 8.378 1.00 13.21 C ATOM 44 CG GLN A 3 4.525 4.595 9.877 1.00 62.12 C ATOM 45 CD GLN A 3 5.901 5.133 10.221 1.00 54.51 C ATOM 46 OE1 GLN A 3 6.216 6.288 9.935 1.00 23.45 O ATOM 47 NE2 GLN A 3 6.727 4.297 10.836 1.00 73.04 N ATOM 0 HA GLN A 3 2.218 4.102 8.805 1.00 23.45 H new ATOM 0 HB2 GLN A 3 5.079 3.942 7.916 1.00 13.21 H new ATOM 0 HB3 GLN A 3 4.340 5.531 7.961 1.00 13.21 H new ATOM 0 HG2 GLN A 3 3.766 5.229 10.335 1.00 62.12 H new ATOM 0 HG3 GLN A 3 4.410 3.600 10.307 1.00 62.12 H new ATOM 0 HE21 GLN A 3 6.423 3.348 11.054 1.00 73.04 H new ATOM 0 HE22 GLN A 3 7.666 4.603 11.091 1.00 73.04 H new ATOM 54 N ARG A 4 1.739 3.742 5.900 1.00 71.22 N ATOM 55 CA ARG A 4 1.187 4.227 4.641 1.00 43.03 C ATOM 56 C ARG A 4 -0.237 4.741 4.834 1.00 14.21 C ATOM 57 O ARG A 4 -0.680 5.648 4.131 1.00 13.53 O ATOM 58 CB ARG A 4 1.201 3.114 3.592 1.00 51.41 C ATOM 59 CG ARG A 4 2.288 3.279 2.543 1.00 24.01 C ATOM 60 CD ARG A 4 1.877 2.666 1.213 1.00 51.30 C ATOM 61 NE ARG A 4 2.715 3.134 0.112 1.00 72.13 N ATOM 62 CZ ARG A 4 2.639 2.655 -1.124 1.00 12.44 C ATOM 63 NH1 ARG A 4 1.768 1.699 -1.416 1.00 54.11 N ATOM 64 NH2 ARG A 4 3.435 3.132 -2.073 1.00 20.53 N ATOM 0 H ARG A 4 1.567 2.753 6.083 1.00 71.22 H new ATOM 0 HA ARG A 4 1.809 5.052 4.294 1.00 43.03 H new ATOM 0 HB2 ARG A 4 1.334 2.155 4.093 1.00 51.41 H new ATOM 0 HB3 ARG A 4 0.231 3.082 3.096 1.00 51.41 H new ATOM 0 HG2 ARG A 4 2.504 4.338 2.405 1.00 24.01 H new ATOM 0 HG3 ARG A 4 3.207 2.809 2.893 1.00 24.01 H new ATOM 0 HD2 ARG A 4 1.940 1.580 1.280 1.00 51.30 H new ATOM 0 HD3 ARG A 4 0.836 2.913 1.006 1.00 51.30 H new ATOM 0 HE ARG A 4 3.396 3.869 0.303 1.00 72.13 H new ATOM 0 HH11 ARG A 4 1.154 1.329 -0.690 1.00 54.11 H new ATOM 0 HH12 ARG A 4 1.712 1.333 -2.366 1.00 54.11 H new ATOM 0 HH21 ARG A 4 4.106 3.868 -1.853 1.00 20.53 H new ATOM 0 HH22 ARG A 4 3.375 2.763 -3.022 1.00 20.53 H new ATOM 75 N ARG A 5 -0.948 4.154 5.791 1.00 42.13 N ATOM 76 CA ARG A 5 -2.322 4.552 6.075 1.00 43.14 C ATOM 77 C ARG A 5 -2.376 5.511 7.260 1.00 62.13 C ATOM 78 O ARG A 5 -3.433 6.052 7.585 1.00 1.40 O ATOM 79 CB ARG A 5 -3.182 3.320 6.362 1.00 61.31 C ATOM 80 CG ARG A 5 -3.645 2.594 5.110 1.00 24.30 C ATOM 81 CD ARG A 5 -5.135 2.298 5.157 1.00 55.32 C ATOM 82 NE ARG A 5 -5.939 3.515 5.076 1.00 62.51 N ATOM 83 CZ ARG A 5 -7.211 3.532 4.695 1.00 1.13 C ATOM 84 NH1 ARG A 5 -7.822 2.403 4.362 1.00 34.14 N ATOM 85 NH2 ARG A 5 -7.875 4.680 4.647 1.00 43.24 N ATOM 0 H ARG A 5 -0.596 3.402 6.383 1.00 42.13 H new ATOM 0 HA ARG A 5 -2.715 5.065 5.197 1.00 43.14 H new ATOM 0 HB2 ARG A 5 -2.614 2.628 6.984 1.00 61.31 H new ATOM 0 HB3 ARG A 5 -4.055 3.624 6.939 1.00 61.31 H new ATOM 0 HG2 ARG A 5 -3.421 3.201 4.233 1.00 24.30 H new ATOM 0 HG3 ARG A 5 -3.091 1.661 5.003 1.00 24.30 H new ATOM 0 HD2 ARG A 5 -5.399 1.634 4.334 1.00 55.32 H new ATOM 0 HD3 ARG A 5 -5.370 1.769 6.081 1.00 55.32 H new ATOM 0 HE ARG A 5 -5.499 4.401 5.326 1.00 62.51 H new ATOM 0 HH11 ARG A 5 -7.315 1.519 4.398 1.00 34.14 H new ATOM 0 HH12 ARG A 5 -8.799 2.419 4.070 1.00 34.14 H new ATOM 0 HH21 ARG A 5 -7.408 5.550 4.903 1.00 43.24 H new ATOM 0 HH22 ARG A 5 -8.852 4.692 4.354 1.00 43.24 H new ATOM 96 N GLN A 6 -1.230 5.716 7.903 1.00 41.32 N ATOM 97 CA GLN A 6 -1.149 6.609 9.052 1.00 30.03 C ATOM 98 C GLN A 6 -1.645 8.006 8.693 1.00 41.23 C ATOM 99 O GLN A 6 -2.172 8.725 9.542 1.00 72.32 O ATOM 100 CB GLN A 6 0.291 6.683 9.566 1.00 41.32 C ATOM 101 CG GLN A 6 0.438 6.275 11.022 1.00 63.30 C ATOM 102 CD GLN A 6 1.721 6.789 11.645 1.00 22.21 C ATOM 103 OE1 GLN A 6 2.507 6.020 12.200 1.00 2.02 O ATOM 104 NE2 GLN A 6 1.940 8.096 11.558 1.00 73.10 N ATOM 0 H GLN A 6 -0.346 5.276 7.647 1.00 41.32 H new ATOM 0 HA GLN A 6 -1.789 6.207 9.838 1.00 30.03 H new ATOM 0 HB2 GLN A 6 0.921 6.040 8.952 1.00 41.32 H new ATOM 0 HB3 GLN A 6 0.660 7.701 9.444 1.00 41.32 H new ATOM 0 HG2 GLN A 6 -0.413 6.652 11.589 1.00 63.30 H new ATOM 0 HG3 GLN A 6 0.413 5.188 11.095 1.00 63.30 H new ATOM 0 HE21 GLN A 6 1.262 8.697 11.089 1.00 73.10 H new ATOM 0 HE22 GLN A 6 2.786 8.499 11.960 1.00 73.10 H new ATOM 111 N ARG A 7 -1.473 8.383 7.430 1.00 74.10 N ATOM 112 CA ARG A 7 -1.903 9.694 6.959 1.00 21.43 C ATOM 113 C ARG A 7 -3.424 9.771 6.879 1.00 71.21 C ATOM 114 O ARG A 7 -4.001 10.859 6.863 1.00 1.14 O ATOM 115 CB ARG A 7 -1.292 9.992 5.589 1.00 32.24 C ATOM 116 CG ARG A 7 0.104 10.589 5.660 1.00 63.34 C ATOM 117 CD ARG A 7 0.995 10.053 4.550 1.00 31.53 C ATOM 118 NE ARG A 7 2.289 9.603 5.056 1.00 20.45 N ATOM 119 CZ ARG A 7 3.304 10.423 5.312 1.00 14.31 C ATOM 120 NH1 ARG A 7 3.174 11.727 5.108 1.00 64.45 N ATOM 121 NH2 ARG A 7 4.450 9.938 5.770 1.00 60.21 N ATOM 0 H ARG A 7 -1.039 7.799 6.715 1.00 74.10 H new ATOM 0 HA ARG A 7 -1.557 10.441 7.673 1.00 21.43 H new ATOM 0 HB2 ARG A 7 -1.254 9.070 5.009 1.00 32.24 H new ATOM 0 HB3 ARG A 7 -1.945 10.680 5.052 1.00 32.24 H new ATOM 0 HG2 ARG A 7 0.041 11.675 5.586 1.00 63.34 H new ATOM 0 HG3 ARG A 7 0.550 10.361 6.628 1.00 63.34 H new ATOM 0 HD2 ARG A 7 0.493 9.224 4.051 1.00 31.53 H new ATOM 0 HD3 ARG A 7 1.149 10.830 3.801 1.00 31.53 H new ATOM 0 HE ARG A 7 2.421 8.605 5.222 1.00 20.45 H new ATOM 0 HH11 ARG A 7 2.294 12.103 4.754 1.00 64.45 H new ATOM 0 HH12 ARG A 7 3.954 12.354 5.305 1.00 64.45 H new ATOM 0 HH21 ARG A 7 4.553 8.935 5.926 1.00 60.21 H new ATOM 0 HH22 ARG A 7 5.228 10.568 5.966 1.00 60.21 H new ATOM 132 N ARG A 8 -4.068 8.610 6.828 1.00 54.01 N ATOM 133 CA ARG A 8 -5.523 8.546 6.746 1.00 22.30 C ATOM 134 C ARG A 8 -6.137 8.371 8.132 1.00 41.12 C ATOM 135 O ARG A 8 -7.216 8.892 8.415 1.00 2.43 O ATOM 136 CB ARG A 8 -5.954 7.395 5.837 1.00 4.44 C ATOM 137 CG ARG A 8 -6.111 7.796 4.379 1.00 53.12 C ATOM 138 CD ARG A 8 -5.289 6.904 3.463 1.00 11.41 C ATOM 139 NE ARG A 8 -4.913 7.586 2.227 1.00 70.13 N ATOM 140 CZ ARG A 8 -5.752 7.793 1.218 1.00 44.25 C ATOM 141 NH1 ARG A 8 -7.006 7.373 1.297 1.00 71.52 N ATOM 142 NH2 ARG A 8 -5.334 8.421 0.126 1.00 71.23 N ATOM 0 H ARG A 8 -3.606 7.701 6.842 1.00 54.01 H new ATOM 0 HA ARG A 8 -5.880 9.485 6.324 1.00 22.30 H new ATOM 0 HB2 ARG A 8 -5.219 6.593 5.907 1.00 4.44 H new ATOM 0 HB3 ARG A 8 -6.900 6.993 6.198 1.00 4.44 H new ATOM 0 HG2 ARG A 8 -7.162 7.739 4.096 1.00 53.12 H new ATOM 0 HG3 ARG A 8 -5.802 8.833 4.251 1.00 53.12 H new ATOM 0 HD2 ARG A 8 -4.389 6.579 3.986 1.00 11.41 H new ATOM 0 HD3 ARG A 8 -5.860 6.007 3.223 1.00 11.41 H new ATOM 0 HE ARG A 8 -3.954 7.921 2.134 1.00 70.13 H new ATOM 0 HH11 ARG A 8 -7.330 6.889 2.134 1.00 71.52 H new ATOM 0 HH12 ARG A 8 -7.648 7.534 0.520 1.00 71.52 H new ATOM 0 HH21 ARG A 8 -4.369 8.745 0.062 1.00 71.23 H new ATOM 0 HH22 ARG A 8 -5.978 8.580 -0.649 1.00 71.23 H new ATOM 153 N GLY A 9 -5.442 7.633 8.994 1.00 15.32 N ATOM 154 CA GLY A 9 -5.936 7.403 10.338 1.00 70.32 C ATOM 155 C GLY A 9 -6.093 5.928 10.653 1.00 54.32 C ATOM 156 O GLY A 9 -6.776 5.561 11.608 1.00 72.14 O ATOM 0 H GLY A 9 -4.547 7.191 8.785 1.00 15.32 H new ATOM 0 HA2 GLY A 9 -5.251 7.854 11.056 1.00 70.32 H new ATOM 0 HA3 GLY A 9 -6.898 7.902 10.459 1.00 70.32 H new ATOM 160 N GLU A 10 -5.462 5.082 9.846 1.00 53.51 N ATOM 161 CA GLU A 10 -5.539 3.639 10.042 1.00 41.24 C ATOM 162 C GLU A 10 -4.150 3.044 10.252 1.00 5.12 C ATOM 163 O GLU A 10 -4.011 1.869 10.590 1.00 43.10 O ATOM 164 CB GLU A 10 -6.215 2.973 8.841 1.00 21.14 C ATOM 165 CG GLU A 10 -7.731 2.966 8.924 1.00 53.24 C ATOM 166 CD GLU A 10 -8.370 2.097 7.857 1.00 20.23 C ATOM 167 OE1 GLU A 10 -8.280 0.857 7.970 1.00 74.03 O ATOM 168 OE2 GLU A 10 -8.958 2.658 6.908 1.00 63.44 O ATOM 0 H GLU A 10 -4.892 5.370 9.051 1.00 53.51 H new ATOM 0 HA GLU A 10 -6.135 3.451 10.935 1.00 41.24 H new ATOM 0 HB2 GLU A 10 -5.912 3.490 7.931 1.00 21.14 H new ATOM 0 HB3 GLU A 10 -5.859 1.946 8.758 1.00 21.14 H new ATOM 0 HG2 GLU A 10 -8.036 2.610 9.908 1.00 53.24 H new ATOM 0 HG3 GLU A 10 -8.101 3.986 8.826 1.00 53.24 H new ATOM 173 N GLU A 11 -3.124 3.864 10.047 1.00 21.15 N ATOM 174 CA GLU A 11 -1.745 3.419 10.213 1.00 13.34 C ATOM 175 C GLU A 11 -1.330 2.497 9.069 1.00 13.24 C ATOM 176 O GLU A 11 -0.416 2.811 8.306 1.00 12.34 O ATOM 177 CB GLU A 11 -1.576 2.696 11.550 1.00 73.40 C ATOM 178 CG GLU A 11 -2.314 3.363 12.699 1.00 72.44 C ATOM 179 CD GLU A 11 -2.114 4.866 12.728 1.00 11.52 C ATOM 180 OE1 GLU A 11 -1.100 5.320 13.297 1.00 2.10 O ATOM 181 OE2 GLU A 11 -2.973 5.588 12.179 1.00 33.20 O ATOM 0 H GLU A 11 -3.221 4.840 9.766 1.00 21.15 H new ATOM 0 HA GLU A 11 -1.102 4.299 10.200 1.00 13.34 H new ATOM 0 HB2 GLU A 11 -1.932 1.671 11.447 1.00 73.40 H new ATOM 0 HB3 GLU A 11 -0.515 2.642 11.793 1.00 73.40 H new ATOM 0 HG2 GLU A 11 -3.379 3.144 12.618 1.00 72.44 H new ATOM 0 HG3 GLU A 11 -1.972 2.937 13.642 1.00 72.44 H new