USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 2 THR OG1 : rot -30:sc= 0.356 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0475 USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -10.897 -7.161 -1.480 1.00 0.00 N ATOM 19 CA THR A 2 -10.814 -7.810 -0.177 1.00 0.00 C ATOM 20 C THR A 2 -10.131 -6.903 0.841 1.00 0.00 C ATOM 21 O THR A 2 -9.708 -5.794 0.513 1.00 0.00 O ATOM 22 CB THR A 2 -10.052 -9.132 -0.291 1.00 0.00 C ATOM 23 OG1 THR A 2 -8.912 -8.983 -1.119 1.00 0.00 O ATOM 24 CG2 THR A 2 -10.888 -10.258 -0.859 1.00 0.00 C ATOM 0 HA THR A 2 -11.829 -8.011 0.166 1.00 0.00 H new ATOM 0 HB THR A 2 -9.769 -9.391 0.729 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.087 -8.296 -1.796 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.287 -11.166 -0.913 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.751 -10.431 -0.215 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.229 -9.989 -1.859 1.00 0.00 H new ATOM 32 N SER A 3 -10.030 -7.380 2.076 1.00 0.00 N ATOM 33 CA SER A 3 -9.399 -6.611 3.143 1.00 0.00 C ATOM 34 C SER A 3 -7.895 -6.491 2.914 1.00 0.00 C ATOM 35 O SER A 3 -7.277 -5.501 3.304 1.00 0.00 O ATOM 36 CB SER A 3 -9.668 -7.266 4.500 1.00 0.00 C ATOM 37 OG SER A 3 -10.878 -8.004 4.479 1.00 0.00 O ATOM 0 H SER A 3 -10.377 -8.295 2.364 1.00 0.00 H new ATOM 0 HA SER A 3 -9.830 -5.610 3.137 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.840 -7.926 4.759 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.719 -6.500 5.274 1.00 0.00 H new ATOM 0 HG SER A 3 -11.026 -8.414 5.357 1.00 0.00 H new ATOM 43 N GLU A 4 -7.315 -7.502 2.276 1.00 0.00 N ATOM 44 CA GLU A 4 -5.883 -7.508 1.996 1.00 0.00 C ATOM 45 C GLU A 4 -5.496 -6.315 1.127 1.00 0.00 C ATOM 46 O GLU A 4 -4.455 -5.694 1.336 1.00 0.00 O ATOM 47 CB GLU A 4 -5.484 -8.812 1.303 1.00 0.00 C ATOM 48 CG GLU A 4 -4.955 -9.870 2.257 1.00 0.00 C ATOM 49 CD GLU A 4 -5.996 -10.920 2.597 1.00 0.00 C ATOM 50 OE1 GLU A 4 -6.444 -11.631 1.674 1.00 0.00 O ATOM 51 OE2 GLU A 4 -6.362 -11.029 3.786 1.00 0.00 O ATOM 0 H GLU A 4 -7.814 -8.327 1.943 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.350 -7.432 2.944 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.349 -9.212 0.773 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.723 -8.597 0.553 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.087 -10.355 1.811 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.615 -9.390 3.175 1.00 0.00 H new ATOM 58 N GLU A 5 -6.343 -6.001 0.152 1.00 0.00 N ATOM 59 CA GLU A 5 -6.089 -4.881 -0.748 1.00 0.00 C ATOM 60 C GLU A 5 -6.142 -3.556 0.005 1.00 0.00 C ATOM 61 O GLU A 5 -5.332 -2.661 -0.234 1.00 0.00 O ATOM 62 CB GLU A 5 -7.109 -4.875 -1.888 1.00 0.00 C ATOM 63 CG GLU A 5 -6.896 -5.987 -2.901 1.00 0.00 C ATOM 64 CD GLU A 5 -6.234 -5.497 -4.175 1.00 0.00 C ATOM 65 OE1 GLU A 5 -6.892 -4.759 -4.939 1.00 0.00 O ATOM 66 OE2 GLU A 5 -5.059 -5.851 -4.408 1.00 0.00 O ATOM 0 H GLU A 5 -7.210 -6.505 -0.035 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.089 -5.001 -1.165 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.111 -4.964 -1.468 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.063 -3.914 -2.401 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.281 -6.768 -2.454 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.857 -6.439 -3.146 1.00 0.00 H new ATOM 73 N ARG A 6 -7.101 -3.438 0.918 1.00 0.00 N ATOM 74 CA ARG A 6 -7.259 -2.223 1.708 1.00 0.00 C ATOM 75 C ARG A 6 -6.128 -2.084 2.721 1.00 0.00 C ATOM 76 O ARG A 6 -5.679 -0.976 3.018 1.00 0.00 O ATOM 77 CB ARG A 6 -8.608 -2.230 2.429 1.00 0.00 C ATOM 78 CG ARG A 6 -9.117 -0.842 2.779 1.00 0.00 C ATOM 79 CD ARG A 6 -10.035 -0.875 3.990 1.00 0.00 C ATOM 80 NE ARG A 6 -10.323 0.466 4.496 1.00 0.00 N ATOM 81 CZ ARG A 6 -11.181 1.307 3.924 1.00 0.00 C ATOM 82 NH1 ARG A 6 -11.839 0.950 2.827 1.00 0.00 N ATOM 83 NH2 ARG A 6 -11.384 2.507 4.450 1.00 0.00 N ATOM 0 H ARG A 6 -7.780 -4.169 1.129 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.223 -1.370 1.030 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.344 -2.730 1.800 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.519 -2.817 3.343 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.272 -0.183 2.979 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.652 -0.424 1.927 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.969 -1.370 3.724 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.573 -1.469 4.779 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.837 0.775 5.338 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.688 0.027 2.419 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.496 1.598 2.392 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.882 2.786 5.293 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.042 3.151 4.011 1.00 0.00 H new ATOM 97 N ALA A 7 -5.671 -3.215 3.249 1.00 0.00 N ATOM 98 CA ALA A 7 -4.591 -3.221 4.228 1.00 0.00 C ATOM 99 C ALA A 7 -3.253 -2.896 3.573 1.00 0.00 C ATOM 100 O ALA A 7 -2.350 -2.361 4.217 1.00 0.00 O ATOM 101 CB ALA A 7 -4.524 -4.569 4.930 1.00 0.00 C ATOM 0 H ALA A 7 -6.032 -4.140 3.015 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.800 -2.448 4.967 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.713 -4.560 5.658 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.468 -4.761 5.440 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.343 -5.353 4.195 1.00 0.00 H new ATOM 107 N ALA A 8 -3.130 -3.223 2.290 1.00 0.00 N ATOM 108 CA ALA A 8 -1.901 -2.965 1.551 1.00 0.00 C ATOM 109 C ALA A 8 -1.891 -1.552 0.976 1.00 0.00 C ATOM 110 O ALA A 8 -0.832 -0.949 0.806 1.00 0.00 O ATOM 111 CB ALA A 8 -1.729 -3.990 0.440 1.00 0.00 C ATOM 0 H ALA A 8 -3.867 -3.667 1.742 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.065 -3.052 2.244 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.807 -3.786 -0.104 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.682 -4.990 0.872 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.575 -3.930 -0.245 1.00 0.00 H new ATOM 117 N ARG A 9 -3.076 -1.032 0.677 1.00 0.00 N ATOM 118 CA ARG A 9 -3.203 0.310 0.119 1.00 0.00 C ATOM 119 C ARG A 9 -2.776 1.366 1.132 1.00 0.00 C ATOM 120 O ARG A 9 -2.081 2.323 0.791 1.00 0.00 O ATOM 121 CB ARG A 9 -4.646 0.565 -0.326 1.00 0.00 C ATOM 122 CG ARG A 9 -4.751 1.304 -1.651 1.00 0.00 C ATOM 123 CD ARG A 9 -5.034 0.351 -2.802 1.00 0.00 C ATOM 124 NE ARG A 9 -3.845 0.104 -3.615 1.00 0.00 N ATOM 125 CZ ARG A 9 -2.904 -0.786 -3.304 1.00 0.00 C ATOM 126 NH1 ARG A 9 -3.009 -1.517 -2.201 1.00 0.00 N ATOM 127 NH2 ARG A 9 -1.855 -0.946 -4.099 1.00 0.00 N ATOM 0 H ARG A 9 -3.962 -1.519 0.811 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.545 0.379 -0.747 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.166 -0.389 -0.409 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.159 1.141 0.444 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.544 2.049 -1.591 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.823 1.842 -1.843 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.405 -0.594 -2.407 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.823 0.766 -3.430 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.729 0.645 -4.472 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.814 -1.399 -1.586 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.285 -2.197 -1.969 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.769 -0.388 -4.948 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.134 -1.627 -3.861 1.00 0.00 H new ATOM 141 N LEU A 10 -3.196 1.184 2.378 1.00 0.00 N ATOM 142 CA LEU A 10 -2.857 2.121 3.444 1.00 0.00 C ATOM 143 C LEU A 10 -1.356 2.116 3.716 1.00 0.00 C ATOM 144 O LEU A 10 -0.781 3.133 4.104 1.00 0.00 O ATOM 145 CB LEU A 10 -3.622 1.771 4.722 1.00 0.00 C ATOM 146 CG LEU A 10 -3.417 0.343 5.229 1.00 0.00 C ATOM 147 CD1 LEU A 10 -2.223 0.276 6.169 1.00 0.00 C ATOM 148 CD2 LEU A 10 -4.674 -0.160 5.923 1.00 0.00 C ATOM 0 H LEU A 10 -3.772 0.397 2.676 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.145 3.121 3.120 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.324 2.465 5.507 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.686 1.928 4.545 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.215 -0.301 4.373 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.093 -0.748 6.520 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.325 0.595 5.640 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.394 0.933 7.022 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.511 -1.178 6.278 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.906 0.487 6.769 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.507 -0.150 5.220 1.00 0.00 H new ATOM 160 N ALA A 11 -0.727 0.964 3.510 1.00 0.00 N ATOM 161 CA ALA A 11 0.708 0.826 3.732 1.00 0.00 C ATOM 162 C ALA A 11 1.503 1.769 2.833 1.00 0.00 C ATOM 163 O ALA A 11 2.666 2.066 3.106 1.00 0.00 O ATOM 164 CB ALA A 11 1.140 -0.614 3.500 1.00 0.00 C ATOM 0 H ALA A 11 -1.188 0.112 3.190 1.00 0.00 H new ATOM 0 HA ALA A 11 0.915 1.097 4.767 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.213 -0.704 3.669 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.608 -1.269 4.190 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.909 -0.903 2.475 1.00 0.00 H new