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= -0.034 K(o=-0.034,f=-0.99) USER MOD Single : A 6 GLN : amide:sc= -0.304 X(o=-0.3,f=-0.6) USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 3 3.050 3.055 7.744 1.00 42.21 N ATOM 40 CA GLN A 3 2.743 4.469 7.927 1.00 4.02 C ATOM 41 C GLN A 3 2.180 5.074 6.645 1.00 64.22 C ATOM 42 O GLN A 3 2.361 6.262 6.377 1.00 53.52 O ATOM 43 CB GLN A 3 3.997 5.233 8.358 1.00 41.01 C ATOM 44 CG GLN A 3 4.548 4.786 9.702 1.00 31.41 C ATOM 45 CD GLN A 3 6.059 4.894 9.779 1.00 32.52 C ATOM 46 OE1 GLN A 3 6.682 5.601 8.986 1.00 43.11 O ATOM 47 NE2 GLN A 3 6.655 4.194 10.736 1.00 70.55 N ATOM 0 HA GLN A 3 1.988 4.553 8.709 1.00 4.02 H new ATOM 0 HB2 GLN A 3 4.768 5.107 7.598 1.00 41.01 H new ATOM 0 HB3 GLN A 3 3.766 6.297 8.405 1.00 41.01 H new ATOM 0 HG2 GLN A 3 4.104 5.391 10.492 1.00 31.41 H new ATOM 0 HG3 GLN A 3 4.252 3.753 9.887 1.00 31.41 H new ATOM 0 HE21 GLN A 3 6.099 3.621 11.371 1.00 70.55 H new ATOM 0 HE22 GLN A 3 7.669 4.229 10.837 1.00 70.55 H new ATOM 54 N ARG A 4 1.498 4.250 5.857 1.00 2.21 N ATOM 55 CA ARG A 4 0.910 4.704 4.602 1.00 3.03 C ATOM 56 C ARG A 4 -0.510 5.214 4.821 1.00 54.12 C ATOM 57 O ARG A 4 -0.917 6.218 4.237 1.00 73.03 O ATOM 58 CB ARG A 4 0.905 3.569 3.577 1.00 61.04 C ATOM 59 CG ARG A 4 1.961 3.721 2.494 1.00 53.35 C ATOM 60 CD ARG A 4 1.537 3.035 1.204 1.00 3.33 C ATOM 61 NE ARG A 4 1.311 1.605 1.393 1.00 30.00 N ATOM 62 CZ ARG A 4 0.824 0.806 0.450 1.00 33.43 C ATOM 63 NH1 ARG A 4 0.514 1.297 -0.742 1.00 53.52 N ATOM 64 NH2 ARG A 4 0.646 -0.484 0.699 1.00 41.55 N ATOM 0 H ARG A 4 1.339 3.264 6.065 1.00 2.21 H new ATOM 0 HA ARG A 4 1.517 5.525 4.221 1.00 3.03 H new ATOM 0 HB2 ARG A 4 1.061 2.623 4.095 1.00 61.04 H new ATOM 0 HB3 ARG A 4 -0.078 3.518 3.109 1.00 61.04 H new ATOM 0 HG2 ARG A 4 2.139 4.779 2.303 1.00 53.35 H new ATOM 0 HG3 ARG A 4 2.903 3.297 2.841 1.00 53.35 H new ATOM 0 HD2 ARG A 4 0.625 3.500 0.829 1.00 3.33 H new ATOM 0 HD3 ARG A 4 2.305 3.183 0.445 1.00 3.33 H new ATOM 0 HE ARG A 4 1.540 1.197 2.299 1.00 30.00 H new ATOM 0 HH11 ARG A 4 0.649 2.289 -0.936 1.00 53.52 H new ATOM 0 HH12 ARG A 4 0.140 0.682 -1.465 1.00 53.52 H new ATOM 0 HH21 ARG A 4 0.883 -0.864 1.615 1.00 41.55 H new ATOM 0 HH22 ARG A 4 0.272 -1.096 -0.026 1.00 41.55 H new ATOM 75 N ARG A 5 -1.262 4.514 5.665 1.00 44.14 N ATOM 76 CA ARG A 5 -2.638 4.893 5.959 1.00 74.31 C ATOM 77 C ARG A 5 -2.701 5.805 7.182 1.00 12.24 C ATOM 78 O ARG A 5 -3.765 6.312 7.534 1.00 24.53 O ATOM 79 CB ARG A 5 -3.495 3.648 6.194 1.00 21.42 C ATOM 80 CG ARG A 5 -4.360 3.271 5.003 1.00 41.03 C ATOM 81 CD ARG A 5 -4.428 1.763 4.819 1.00 2.22 C ATOM 82 NE ARG A 5 -3.105 1.176 4.620 1.00 0.13 N ATOM 83 CZ ARG A 5 -2.484 1.146 3.446 1.00 4.35 C ATOM 84 NH1 ARG A 5 -3.062 1.667 2.372 1.00 62.25 N ATOM 85 NH2 ARG A 5 -1.281 0.594 3.344 1.00 31.03 N ATOM 0 H ARG A 5 -0.940 3.681 6.157 1.00 44.14 H new ATOM 0 HA ARG A 5 -3.029 5.437 5.099 1.00 74.31 H new ATOM 0 HB2 ARG A 5 -2.843 2.809 6.439 1.00 21.42 H new ATOM 0 HB3 ARG A 5 -4.136 3.817 7.059 1.00 21.42 H new ATOM 0 HG2 ARG A 5 -5.366 3.667 5.142 1.00 41.03 H new ATOM 0 HG3 ARG A 5 -3.958 3.731 4.100 1.00 41.03 H new ATOM 0 HD2 ARG A 5 -4.897 1.312 5.693 1.00 2.22 H new ATOM 0 HD3 ARG A 5 -5.060 1.530 3.962 1.00 2.22 H new ATOM 0 HE ARG A 5 -2.633 0.767 5.426 1.00 0.13 H new ATOM 0 HH11 ARG A 5 -3.986 2.092 2.446 1.00 62.25 H new ATOM 0 HH12 ARG A 5 -2.582 1.642 1.472 1.00 62.25 H new ATOM 0 HH21 ARG A 5 -0.833 0.192 4.167 1.00 31.03 H new ATOM 0 HH22 ARG A 5 -0.805 0.571 2.442 1.00 31.03 H new ATOM 96 N GLN A 6 -1.554 6.007 7.822 1.00 13.34 N ATOM 97 CA GLN A 6 -1.480 6.856 9.005 1.00 32.25 C ATOM 98 C GLN A 6 -1.991 8.261 8.700 1.00 45.42 C ATOM 99 O GLN A 6 -2.411 8.987 9.600 1.00 71.55 O ATOM 100 CB GLN A 6 -0.041 6.925 9.520 1.00 2.13 C ATOM 101 CG GLN A 6 0.219 6.029 10.721 1.00 55.10 C ATOM 102 CD GLN A 6 1.234 6.619 11.679 1.00 62.41 C ATOM 103 OE1 GLN A 6 2.232 5.981 12.015 1.00 23.03 O ATOM 104 NE2 GLN A 6 0.983 7.844 12.128 1.00 1.35 N ATOM 0 H GLN A 6 -0.664 5.595 7.542 1.00 13.34 H new ATOM 0 HA GLN A 6 -2.114 6.418 9.776 1.00 32.25 H new ATOM 0 HB2 GLN A 6 0.638 6.645 8.715 1.00 2.13 H new ATOM 0 HB3 GLN A 6 0.191 7.956 9.789 1.00 2.13 H new ATOM 0 HG2 GLN A 6 -0.718 5.857 11.251 1.00 55.10 H new ATOM 0 HG3 GLN A 6 0.573 5.058 10.375 1.00 55.10 H new ATOM 0 HE21 GLN A 6 0.144 8.337 11.823 1.00 1.35 H new ATOM 0 HE22 GLN A 6 1.630 8.292 12.777 1.00 1.35 H new ATOM 111 N ARG A 7 -1.950 8.636 7.426 1.00 44.44 N ATOM 112 CA ARG A 7 -2.407 9.954 7.002 1.00 60.13 C ATOM 113 C ARG A 7 -3.927 9.983 6.863 1.00 32.02 C ATOM 114 O ARG A 7 -4.541 11.050 6.881 1.00 42.33 O ATOM 115 CB ARG A 7 -1.756 10.342 5.674 1.00 5.41 C ATOM 116 CG ARG A 7 -0.379 10.968 5.831 1.00 54.13 C ATOM 117 CD ARG A 7 0.557 10.544 4.710 1.00 64.30 C ATOM 118 NE ARG A 7 1.890 10.213 5.207 1.00 31.24 N ATOM 119 CZ ARG A 7 2.821 11.122 5.476 1.00 32.33 C ATOM 120 NH1 ARG A 7 2.565 12.411 5.297 1.00 64.31 N ATOM 121 NH2 ARG A 7 4.011 10.743 5.924 1.00 0.10 N ATOM 0 H ARG A 7 -1.605 8.046 6.669 1.00 44.44 H new ATOM 0 HA ARG A 7 -2.114 10.675 7.766 1.00 60.13 H new ATOM 0 HB2 ARG A 7 -1.673 9.455 5.047 1.00 5.41 H new ATOM 0 HB3 ARG A 7 -2.407 11.043 5.151 1.00 5.41 H new ATOM 0 HG2 ARG A 7 -0.471 12.054 5.839 1.00 54.13 H new ATOM 0 HG3 ARG A 7 0.047 10.677 6.791 1.00 54.13 H new ATOM 0 HD2 ARG A 7 0.137 9.680 4.194 1.00 64.30 H new ATOM 0 HD3 ARG A 7 0.632 11.347 3.977 1.00 64.30 H new ATOM 0 HE ARG A 7 2.119 9.230 5.356 1.00 31.24 H new ATOM 0 HH11 ARG A 7 1.652 12.706 4.952 1.00 64.31 H new ATOM 0 HH12 ARG A 7 3.281 13.107 5.504 1.00 64.31 H new ATOM 0 HH21 ARG A 7 4.212 9.753 6.062 1.00 0.10 H new ATOM 0 HH22 ARG A 7 4.725 11.442 6.130 1.00 0.10 H new ATOM 132 N ARG A 8 -4.526 8.805 6.724 1.00 30.22 N ATOM 133 CA ARG A 8 -5.972 8.696 6.580 1.00 30.31 C ATOM 134 C ARG A 8 -6.634 8.418 7.927 1.00 40.12 C ATOM 135 O ARG A 8 -7.722 8.916 8.211 1.00 32.40 O ATOM 136 CB ARG A 8 -6.326 7.586 5.588 1.00 24.24 C ATOM 137 CG ARG A 8 -6.448 8.070 4.152 1.00 64.32 C ATOM 138 CD ARG A 8 -5.449 7.372 3.242 1.00 52.35 C ATOM 139 NE ARG A 8 -4.271 8.196 2.987 1.00 71.03 N ATOM 140 CZ ARG A 8 -4.265 9.231 2.154 1.00 2.31 C ATOM 141 NH1 ARG A 8 -5.368 9.566 1.499 1.00 1.41 N ATOM 142 NH2 ARG A 8 -3.153 9.933 1.974 1.00 52.11 N ATOM 0 H ARG A 8 -4.032 7.913 6.708 1.00 30.22 H new ATOM 0 HA ARG A 8 -6.346 9.647 6.200 1.00 30.31 H new ATOM 0 HB2 ARG A 8 -5.563 6.809 5.637 1.00 24.24 H new ATOM 0 HB3 ARG A 8 -7.268 7.127 5.889 1.00 24.24 H new ATOM 0 HG2 ARG A 8 -7.460 7.888 3.790 1.00 64.32 H new ATOM 0 HG3 ARG A 8 -6.285 9.147 4.115 1.00 64.32 H new ATOM 0 HD2 ARG A 8 -5.141 6.430 3.697 1.00 52.35 H new ATOM 0 HD3 ARG A 8 -5.931 7.126 2.296 1.00 52.35 H new ATOM 0 HE ARG A 8 -3.406 7.964 3.475 1.00 71.03 H new ATOM 0 HH11 ARG A 8 -6.224 9.029 1.634 1.00 1.41 H new ATOM 0 HH12 ARG A 8 -5.360 10.361 0.860 1.00 1.41 H new ATOM 0 HH21 ARG A 8 -2.302 9.678 2.475 1.00 52.11 H new ATOM 0 HH22 ARG A 8 -3.149 10.727 1.334 1.00 52.11 H new ATOM 153 N GLY A 9 -5.967 7.616 8.753 1.00 72.13 N ATOM 154 CA GLY A 9 -6.507 7.285 10.059 1.00 23.25 C ATOM 155 C GLY A 9 -6.619 5.790 10.277 1.00 50.14 C ATOM 156 O GLY A 9 -7.286 5.341 11.209 1.00 44.01 O ATOM 0 H GLY A 9 -5.064 7.191 8.541 1.00 72.13 H new ATOM 0 HA2 GLY A 9 -5.870 7.715 10.832 1.00 23.25 H new ATOM 0 HA3 GLY A 9 -7.492 7.740 10.168 1.00 23.25 H new ATOM 160 N GLU A 10 -5.967 5.016 9.415 1.00 25.24 N ATOM 161 CA GLU A 10 -5.999 3.562 9.518 1.00 54.22 C ATOM 162 C GLU A 10 -4.605 3.003 9.788 1.00 14.13 C ATOM 163 O GLU A 10 -4.459 1.905 10.324 1.00 11.13 O ATOM 164 CB GLU A 10 -6.565 2.951 8.234 1.00 54.43 C ATOM 165 CG GLU A 10 -8.082 2.854 8.223 1.00 14.30 C ATOM 166 CD GLU A 10 -8.600 1.932 7.136 1.00 65.31 C ATOM 167 OE1 GLU A 10 -8.740 2.392 5.984 1.00 33.14 O ATOM 168 OE2 GLU A 10 -8.865 0.749 7.439 1.00 73.11 O ATOM 0 H GLU A 10 -5.410 5.372 8.638 1.00 25.24 H new ATOM 0 HA GLU A 10 -6.645 3.297 10.355 1.00 54.22 H new ATOM 0 HB2 GLU A 10 -6.242 3.551 7.383 1.00 54.43 H new ATOM 0 HB3 GLU A 10 -6.145 1.954 8.100 1.00 54.43 H new ATOM 0 HG2 GLU A 10 -8.426 2.495 9.193 1.00 14.30 H new ATOM 0 HG3 GLU A 10 -8.505 3.849 8.082 1.00 14.30 H new ATOM 173 N GLU A 11 -3.585 3.769 9.412 1.00 42.43 N ATOM 174 CA GLU A 11 -2.202 3.349 9.612 1.00 74.23 C ATOM 175 C GLU A 11 -1.816 2.256 8.620 1.00 63.54 C ATOM 176 O GLU A 11 -0.921 2.439 7.796 1.00 54.23 O ATOM 177 CB GLU A 11 -2.001 2.850 11.044 1.00 4.33 C ATOM 178 CG GLU A 11 -0.571 2.987 11.542 1.00 14.42 C ATOM 179 CD GLU A 11 -0.106 1.774 12.324 1.00 32.42 C ATOM 180 OE1 GLU A 11 -0.969 1.038 12.846 1.00 31.35 O ATOM 181 OE2 GLU A 11 1.121 1.562 12.414 1.00 10.15 O ATOM 0 H GLU A 11 -3.690 4.681 8.968 1.00 42.43 H new ATOM 0 HA GLU A 11 -1.558 4.212 9.442 1.00 74.23 H new ATOM 0 HB2 GLU A 11 -2.663 3.404 11.709 1.00 4.33 H new ATOM 0 HB3 GLU A 11 -2.297 1.803 11.100 1.00 4.33 H new ATOM 0 HG2 GLU A 11 0.093 3.142 10.691 1.00 14.42 H new ATOM 0 HG3 GLU A 11 -0.493 3.873 12.173 1.00 14.42 H new