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 -22:sc= 0.2 USER MOD Single : A 3 SER OG : rot 92:sc= 0.0697 USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -11.110 -7.359 -1.739 1.00 0.00 N ATOM 19 CA THR A 2 -10.886 -8.002 -0.450 1.00 0.00 C ATOM 20 C THR A 2 -10.243 -7.035 0.538 1.00 0.00 C ATOM 21 O THR A 2 -9.556 -6.093 0.141 1.00 0.00 O ATOM 22 CB THR A 2 -10.002 -9.240 -0.621 1.00 0.00 C ATOM 23 OG1 THR A 2 -8.839 -8.926 -1.366 1.00 0.00 O ATOM 24 CG2 THR A 2 -10.702 -10.383 -1.322 1.00 0.00 C ATOM 0 HA THR A 2 -11.854 -8.307 -0.052 1.00 0.00 H new ATOM 0 HB THR A 2 -9.749 -9.557 0.391 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.003 -8.124 -1.906 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.019 -11.228 -1.410 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.577 -10.682 -0.745 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.014 -10.063 -2.316 1.00 0.00 H new ATOM 32 N SER A 3 -10.468 -7.274 1.825 1.00 0.00 N ATOM 33 CA SER A 3 -9.911 -6.423 2.870 1.00 0.00 C ATOM 34 C SER A 3 -8.387 -6.424 2.818 1.00 0.00 C ATOM 35 O SER A 3 -7.743 -5.432 3.162 1.00 0.00 O ATOM 36 CB SER A 3 -10.386 -6.894 4.246 1.00 0.00 C ATOM 37 OG SER A 3 -11.602 -7.614 4.148 1.00 0.00 O ATOM 0 H SER A 3 -11.032 -8.050 2.170 1.00 0.00 H new ATOM 0 HA SER A 3 -10.261 -5.405 2.700 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.622 -7.525 4.701 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.521 -6.034 4.901 1.00 0.00 H new ATOM 0 HG SER A 3 -11.409 -8.570 4.050 1.00 0.00 H new ATOM 43 N GLU A 4 -7.815 -7.543 2.385 1.00 0.00 N ATOM 44 CA GLU A 4 -6.365 -7.675 2.288 1.00 0.00 C ATOM 45 C GLU A 4 -5.783 -6.615 1.357 1.00 0.00 C ATOM 46 O GLU A 4 -4.698 -6.088 1.603 1.00 0.00 O ATOM 47 CB GLU A 4 -5.993 -9.072 1.787 1.00 0.00 C ATOM 48 CG GLU A 4 -4.846 -9.707 2.556 1.00 0.00 C ATOM 49 CD GLU A 4 -5.320 -10.732 3.569 1.00 0.00 C ATOM 50 OE1 GLU A 4 -6.458 -10.593 4.066 1.00 0.00 O ATOM 51 OE2 GLU A 4 -4.553 -11.672 3.865 1.00 0.00 O ATOM 0 H GLU A 4 -8.334 -8.372 2.095 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.943 -7.529 3.283 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.868 -9.719 1.856 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.723 -9.011 0.733 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.163 -10.185 1.854 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.282 -8.928 3.069 1.00 0.00 H new ATOM 58 N GLU A 5 -6.510 -6.309 0.288 1.00 0.00 N ATOM 59 CA GLU A 5 -6.066 -5.313 -0.680 1.00 0.00 C ATOM 60 C GLU A 5 -6.069 -3.917 -0.064 1.00 0.00 C ATOM 61 O GLU A 5 -5.205 -3.093 -0.363 1.00 0.00 O ATOM 62 CB GLU A 5 -6.961 -5.338 -1.919 1.00 0.00 C ATOM 63 CG GLU A 5 -6.583 -6.418 -2.921 1.00 0.00 C ATOM 64 CD GLU A 5 -6.183 -5.851 -4.269 1.00 0.00 C ATOM 65 OE1 GLU A 5 -5.332 -4.938 -4.300 1.00 0.00 O ATOM 66 OE2 GLU A 5 -6.720 -6.321 -5.294 1.00 0.00 O ATOM 0 H GLU A 5 -7.410 -6.737 0.070 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.046 -5.559 -0.974 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.995 -5.489 -1.607 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.915 -4.366 -2.410 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.758 -7.007 -2.520 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.426 -7.097 -3.052 1.00 0.00 H new ATOM 73 N ARG A 6 -7.048 -3.659 0.797 1.00 0.00 N ATOM 74 CA ARG A 6 -7.165 -2.363 1.456 1.00 0.00 C ATOM 75 C ARG A 6 -6.014 -2.143 2.434 1.00 0.00 C ATOM 76 O ARG A 6 -5.583 -1.011 2.655 1.00 0.00 O ATOM 77 CB ARG A 6 -8.502 -2.260 2.192 1.00 0.00 C ATOM 78 CG ARG A 6 -9.016 -0.836 2.323 1.00 0.00 C ATOM 79 CD ARG A 6 -8.711 -0.253 3.694 1.00 0.00 C ATOM 80 NE ARG A 6 -9.910 0.262 4.349 1.00 0.00 N ATOM 81 CZ ARG A 6 -10.831 -0.510 4.921 1.00 0.00 C ATOM 82 NH1 ARG A 6 -10.691 -1.830 4.925 1.00 0.00 N ATOM 83 NH2 ARG A 6 -11.895 0.038 5.492 1.00 0.00 N ATOM 0 H ARG A 6 -7.772 -4.330 1.055 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.120 -1.589 0.690 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.245 -2.858 1.664 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.394 -2.691 3.187 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.562 -0.213 1.553 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.092 -0.820 2.152 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.257 -1.020 4.321 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.980 0.550 3.592 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.050 1.272 4.369 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.874 -2.258 4.488 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.400 -2.417 5.365 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -12.008 1.052 5.493 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.600 -0.554 5.930 1.00 0.00 H new ATOM 97 N ALA A 7 -5.523 -3.231 3.017 1.00 0.00 N ATOM 98 CA ALA A 7 -4.424 -3.157 3.971 1.00 0.00 C ATOM 99 C ALA A 7 -3.136 -2.709 3.289 1.00 0.00 C ATOM 100 O ALA A 7 -2.304 -2.030 3.893 1.00 0.00 O ATOM 101 CB ALA A 7 -4.222 -4.502 4.651 1.00 0.00 C ATOM 0 H ALA A 7 -5.869 -4.175 2.845 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.682 -2.416 4.727 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.398 -4.431 5.361 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.133 -4.783 5.180 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.990 -5.258 3.901 1.00 0.00 H new ATOM 107 N ALA A 8 -2.977 -3.092 2.026 1.00 0.00 N ATOM 108 CA ALA A 8 -1.789 -2.729 1.262 1.00 0.00 C ATOM 109 C ALA A 8 -1.764 -1.234 0.963 1.00 0.00 C ATOM 110 O ALA A 8 -0.698 -0.629 0.859 1.00 0.00 O ATOM 111 CB ALA A 8 -1.731 -3.528 -0.033 1.00 0.00 C ATOM 0 H ALA A 8 -3.655 -3.653 1.511 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.913 -2.967 1.865 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.840 -3.248 -0.594 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.695 -4.593 0.198 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.617 -3.316 -0.631 1.00 0.00 H new ATOM 117 N ARG A 9 -2.947 -0.643 0.828 1.00 0.00 N ATOM 118 CA ARG A 9 -3.063 0.782 0.542 1.00 0.00 C ATOM 119 C ARG A 9 -2.790 1.612 1.793 1.00 0.00 C ATOM 120 O ARG A 9 -2.277 2.728 1.710 1.00 0.00 O ATOM 121 CB ARG A 9 -4.455 1.101 -0.008 1.00 0.00 C ATOM 122 CG ARG A 9 -4.433 1.735 -1.389 1.00 0.00 C ATOM 123 CD ARG A 9 -5.624 1.294 -2.224 1.00 0.00 C ATOM 124 NE ARG A 9 -6.893 1.675 -1.611 1.00 0.00 N ATOM 125 CZ ARG A 9 -7.407 2.902 -1.672 1.00 0.00 C ATOM 126 NH1 ARG A 9 -6.764 3.868 -2.316 1.00 0.00 N ATOM 127 NH2 ARG A 9 -8.568 3.165 -1.088 1.00 0.00 N ATOM 0 H ARG A 9 -3.839 -1.130 0.912 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.317 1.040 -0.210 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.040 0.182 -0.049 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.964 1.773 0.683 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.437 2.821 -1.292 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.509 1.464 -1.900 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.554 1.737 -3.218 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.595 0.212 -2.354 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.417 0.960 -1.107 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.871 3.673 -2.768 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.163 4.806 -2.359 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.068 2.427 -0.592 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.961 4.105 -1.135 1.00 0.00 H new ATOM 141 N LEU A 10 -3.140 1.059 2.950 1.00 0.00 N ATOM 142 CA LEU A 10 -2.935 1.749 4.219 1.00 0.00 C ATOM 143 C LEU A 10 -1.532 1.492 4.759 1.00 0.00 C ATOM 144 O LEU A 10 -0.923 2.366 5.376 1.00 0.00 O ATOM 145 CB LEU A 10 -3.978 1.297 5.243 1.00 0.00 C ATOM 146 CG LEU A 10 -5.414 1.233 4.718 1.00 0.00 C ATOM 147 CD1 LEU A 10 -6.198 0.147 5.440 1.00 0.00 C ATOM 148 CD2 LEU A 10 -6.098 2.582 4.876 1.00 0.00 C ATOM 0 H LEU A 10 -3.566 0.136 3.035 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.047 2.819 4.044 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.698 0.311 5.613 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.948 1.977 6.094 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.383 0.985 3.657 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.217 0.116 5.054 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.718 -0.818 5.276 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.221 0.364 6.508 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.118 2.519 4.498 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.118 2.858 5.930 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.548 3.337 4.313 1.00 0.00 H new ATOM 160 N ALA A 11 -1.024 0.287 4.522 1.00 0.00 N ATOM 161 CA ALA A 11 0.308 -0.086 4.984 1.00 0.00 C ATOM 162 C ALA A 11 1.386 0.479 4.066 1.00 0.00 C ATOM 163 O ALA A 11 2.416 0.969 4.530 1.00 0.00 O ATOM 164 CB ALA A 11 0.429 -1.599 5.077 1.00 0.00 C ATOM 0 H ALA A 11 -1.515 -0.448 4.013 1.00 0.00 H new ATOM 0 HA ALA A 11 0.455 0.340 5.976 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.428 -1.864 5.423 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.311 -1.981 5.780 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.257 -2.039 4.095 1.00 0.00 H new