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 180:sc= -0.0803 USER MOD Single : A 3 SER OG : rot 180:sc= 0.00894 USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -10.459 -5.790 -2.466 1.00 0.00 N ATOM 19 CA THR A 2 -10.793 -6.688 -1.367 1.00 0.00 C ATOM 20 C THR A 2 -10.309 -6.122 -0.035 1.00 0.00 C ATOM 21 O THR A 2 -9.782 -5.011 0.023 1.00 0.00 O ATOM 22 CB THR A 2 -10.175 -8.067 -1.602 1.00 0.00 C ATOM 23 OG1 THR A 2 -8.763 -7.979 -1.675 1.00 0.00 O ATOM 24 CG2 THR A 2 -10.659 -8.731 -2.872 1.00 0.00 C ATOM 0 HA THR A 2 -11.878 -6.785 -1.328 1.00 0.00 H new ATOM 0 HB THR A 2 -10.489 -8.672 -0.752 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.387 -8.872 -1.824 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.182 -9.705 -2.978 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.740 -8.860 -2.826 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.404 -8.107 -3.729 1.00 0.00 H new ATOM 32 N SER A 3 -10.492 -6.894 1.031 1.00 0.00 N ATOM 33 CA SER A 3 -10.074 -6.469 2.363 1.00 0.00 C ATOM 34 C SER A 3 -8.554 -6.486 2.487 1.00 0.00 C ATOM 35 O SER A 3 -7.962 -5.604 3.110 1.00 0.00 O ATOM 36 CB SER A 3 -10.696 -7.374 3.428 1.00 0.00 C ATOM 37 OG SER A 3 -11.997 -7.787 3.050 1.00 0.00 O ATOM 0 H SER A 3 -10.926 -7.816 0.999 1.00 0.00 H new ATOM 0 HA SER A 3 -10.421 -5.447 2.518 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.064 -8.249 3.581 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.742 -6.843 4.379 1.00 0.00 H new ATOM 0 HG SER A 3 -12.372 -8.366 3.747 1.00 0.00 H new ATOM 43 N GLU A 4 -7.928 -7.497 1.892 1.00 0.00 N ATOM 44 CA GLU A 4 -6.476 -7.629 1.938 1.00 0.00 C ATOM 45 C GLU A 4 -5.802 -6.448 1.246 1.00 0.00 C ATOM 46 O GLU A 4 -4.830 -5.890 1.757 1.00 0.00 O ATOM 47 CB GLU A 4 -6.042 -8.941 1.278 1.00 0.00 C ATOM 48 CG GLU A 4 -5.698 -10.036 2.274 1.00 0.00 C ATOM 49 CD GLU A 4 -5.771 -11.422 1.664 1.00 0.00 C ATOM 50 OE1 GLU A 4 -5.673 -11.530 0.423 1.00 0.00 O ATOM 51 OE2 GLU A 4 -5.924 -12.399 2.427 1.00 0.00 O ATOM 0 H GLU A 4 -8.403 -8.236 1.373 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.168 -7.638 2.983 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.842 -9.292 0.626 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.175 -8.751 0.645 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.694 -9.866 2.663 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.381 -9.979 3.121 1.00 0.00 H new ATOM 58 N GLU A 5 -6.323 -6.072 0.083 1.00 0.00 N ATOM 59 CA GLU A 5 -5.770 -4.958 -0.677 1.00 0.00 C ATOM 60 C GLU A 5 -5.822 -3.667 0.134 1.00 0.00 C ATOM 61 O GLU A 5 -4.930 -2.824 0.035 1.00 0.00 O ATOM 62 CB GLU A 5 -6.535 -4.779 -1.990 1.00 0.00 C ATOM 63 CG GLU A 5 -6.325 -5.918 -2.975 1.00 0.00 C ATOM 64 CD GLU A 5 -6.056 -5.426 -4.385 1.00 0.00 C ATOM 65 OE1 GLU A 5 -4.900 -5.053 -4.673 1.00 0.00 O ATOM 66 OE2 GLU A 5 -7.002 -5.417 -5.201 1.00 0.00 O ATOM 0 H GLU A 5 -7.127 -6.523 -0.353 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.727 -5.185 -0.900 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.599 -4.690 -1.772 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.226 -3.844 -2.457 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.488 -6.532 -2.642 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.208 -6.558 -2.979 1.00 0.00 H new ATOM 73 N ARG A 6 -6.871 -3.519 0.936 1.00 0.00 N ATOM 74 CA ARG A 6 -7.039 -2.331 1.765 1.00 0.00 C ATOM 75 C ARG A 6 -5.885 -2.190 2.752 1.00 0.00 C ATOM 76 O ARG A 6 -5.370 -1.094 2.967 1.00 0.00 O ATOM 77 CB ARG A 6 -8.368 -2.395 2.521 1.00 0.00 C ATOM 78 CG ARG A 6 -8.694 -1.124 3.288 1.00 0.00 C ATOM 79 CD ARG A 6 -10.187 -0.841 3.291 1.00 0.00 C ATOM 80 NE ARG A 6 -10.556 0.144 4.305 1.00 0.00 N ATOM 81 CZ ARG A 6 -10.695 -0.139 5.598 1.00 0.00 C ATOM 82 NH1 ARG A 6 -10.497 -1.376 6.038 1.00 0.00 N ATOM 83 NH2 ARG A 6 -11.034 0.816 6.453 1.00 0.00 N ATOM 0 H ARG A 6 -7.618 -4.207 1.030 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.043 -1.459 1.111 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.170 -2.597 1.812 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.340 -3.233 3.218 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.338 -1.216 4.314 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.164 -0.283 2.841 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.489 -0.480 2.308 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.731 -1.768 3.471 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.717 1.105 4.004 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.237 -2.114 5.384 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.605 -1.588 7.030 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.188 1.768 6.120 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.141 0.599 7.444 1.00 0.00 H new ATOM 97 N ALA A 7 -5.485 -3.307 3.349 1.00 0.00 N ATOM 98 CA ALA A 7 -4.391 -3.308 4.313 1.00 0.00 C ATOM 99 C ALA A 7 -3.100 -2.808 3.675 1.00 0.00 C ATOM 100 O ALA A 7 -2.279 -2.166 4.331 1.00 0.00 O ATOM 101 CB ALA A 7 -4.192 -4.704 4.884 1.00 0.00 C ATOM 0 H ALA A 7 -5.902 -4.223 3.183 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.653 -2.629 5.125 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.372 -4.690 5.602 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.106 -5.027 5.383 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.955 -5.397 4.077 1.00 0.00 H new ATOM 107 N ALA A 8 -2.927 -3.104 2.391 1.00 0.00 N ATOM 108 CA ALA A 8 -1.738 -2.684 1.663 1.00 0.00 C ATOM 109 C ALA A 8 -2.056 -1.550 0.692 1.00 0.00 C ATOM 110 O ALA A 8 -1.354 -1.355 -0.300 1.00 0.00 O ATOM 111 CB ALA A 8 -1.132 -3.864 0.917 1.00 0.00 C ATOM 0 H ALA A 8 -3.597 -3.634 1.834 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.013 -2.313 2.387 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.244 -3.536 0.377 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.857 -4.642 1.629 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.861 -4.260 0.210 1.00 0.00 H new ATOM 117 N ARG A 9 -3.118 -0.804 0.984 1.00 0.00 N ATOM 118 CA ARG A 9 -3.525 0.309 0.136 1.00 0.00 C ATOM 119 C ARG A 9 -2.994 1.630 0.680 1.00 0.00 C ATOM 120 O ARG A 9 -2.169 2.288 0.048 1.00 0.00 O ATOM 121 CB ARG A 9 -5.050 0.364 0.027 1.00 0.00 C ATOM 122 CG ARG A 9 -5.546 1.198 -1.143 1.00 0.00 C ATOM 123 CD ARG A 9 -5.600 0.382 -2.425 1.00 0.00 C ATOM 124 NE ARG A 9 -6.035 1.184 -3.566 1.00 0.00 N ATOM 125 CZ ARG A 9 -6.497 0.668 -4.702 1.00 0.00 C ATOM 126 NH1 ARG A 9 -6.585 -0.648 -4.854 1.00 0.00 N ATOM 127 NH2 ARG A 9 -6.872 1.469 -5.691 1.00 0.00 N ATOM 0 H ARG A 9 -3.711 -0.951 1.801 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.103 0.150 -0.856 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.436 -0.651 -0.071 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.458 0.772 0.952 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.538 1.590 -0.918 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.889 2.056 -1.284 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.615 -0.036 -2.630 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.281 -0.458 -2.292 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.981 2.200 -3.487 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.298 -1.269 -4.098 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.940 -1.038 -5.727 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.806 2.481 -5.581 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.226 1.073 -6.562 1.00 0.00 H new ATOM 141 N LEU A 10 -3.477 2.009 1.856 1.00 0.00 N ATOM 142 CA LEU A 10 -3.056 3.250 2.493 1.00 0.00 C ATOM 143 C LEU A 10 -1.645 3.120 3.061 1.00 0.00 C ATOM 144 O LEU A 10 -0.900 4.098 3.127 1.00 0.00 O ATOM 145 CB LEU A 10 -4.032 3.634 3.607 1.00 0.00 C ATOM 146 CG LEU A 10 -5.511 3.444 3.266 1.00 0.00 C ATOM 147 CD1 LEU A 10 -6.026 2.130 3.834 1.00 0.00 C ATOM 148 CD2 LEU A 10 -6.335 4.612 3.789 1.00 0.00 C ATOM 0 H LEU A 10 -4.162 1.474 2.389 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.053 4.034 1.735 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.800 3.042 4.492 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.867 4.679 3.870 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.611 3.412 2.181 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.080 2.012 3.581 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.457 1.303 3.410 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.911 2.132 4.918 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.384 4.459 3.537 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.228 4.677 4.872 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.984 5.538 3.333 1.00 0.00 H new ATOM 160 N ALA A 11 -1.286 1.907 3.468 1.00 0.00 N ATOM 161 CA ALA A 11 0.034 1.650 4.030 1.00 0.00 C ATOM 162 C ALA A 11 1.039 1.311 2.935 1.00 0.00 C ATOM 163 O ALA A 11 1.959 2.084 2.660 1.00 0.00 O ATOM 164 CB ALA A 11 -0.037 0.524 5.050 1.00 0.00 C ATOM 0 H ALA A 11 -1.891 1.087 3.419 1.00 0.00 H new ATOM 0 HA ALA A 11 0.372 2.558 4.530 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.956 0.343 5.462 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.718 0.804 5.854 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.400 -0.383 4.566 1.00 0.00 H new