USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 88 hydrogens (5 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 9 TYR OH : rot 30:sc= -0.835 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 0.797 -5.086 -4.926 1.00 0.00 C HETATM 2 O ACE A 1 -0.344 -4.786 -5.212 1.00 0.00 O HETATM 3 CH3 ACE A 1 1.101 -6.297 -4.041 1.00 0.00 C HETATM 0 H1 ACE A 1 1.721 -7.004 -4.592 1.00 0.00 H new HETATM 0 H2 ACE A 1 1.631 -5.970 -3.146 1.00 0.00 H new HETATM 0 H3 ACE A 1 0.168 -6.781 -3.753 1.00 0.00 H new ATOM 7 N CYS A 2 1.817 -4.390 -5.360 1.00 0.00 N ATOM 8 CA CYS A 2 1.605 -3.193 -6.233 1.00 0.00 C ATOM 9 C CYS A 2 0.609 -2.218 -5.591 1.00 0.00 C ATOM 10 O CYS A 2 -0.579 -2.279 -5.842 1.00 0.00 O ATOM 11 CB CYS A 2 1.041 -3.743 -7.547 1.00 0.00 C ATOM 12 SG CYS A 2 2.340 -4.622 -8.451 1.00 0.00 S ATOM 0 H CYS A 2 2.792 -4.599 -5.147 1.00 0.00 H new ATOM 0 HA CYS A 2 2.531 -2.639 -6.385 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.208 -4.416 -7.343 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.650 -2.927 -8.155 1.00 0.00 H new ATOM 17 N ARG A 3 1.083 -1.316 -4.768 1.00 0.00 N ATOM 18 CA ARG A 3 0.159 -0.343 -4.115 1.00 0.00 C ATOM 19 C ARG A 3 0.845 1.016 -3.923 1.00 0.00 C ATOM 20 O ARG A 3 0.644 1.681 -2.925 1.00 0.00 O ATOM 21 CB ARG A 3 -0.170 -0.973 -2.761 1.00 0.00 C ATOM 22 CG ARG A 3 -1.507 -1.712 -2.852 1.00 0.00 C ATOM 23 CD ARG A 3 -2.646 -0.745 -2.532 1.00 0.00 C ATOM 24 NE ARG A 3 -3.884 -1.458 -2.950 1.00 0.00 N ATOM 25 CZ ARG A 3 -4.552 -2.167 -2.083 1.00 0.00 C ATOM 26 NH1 ARG A 3 -5.202 -1.575 -1.118 1.00 0.00 N ATOM 27 NH2 ARG A 3 -4.572 -3.468 -2.181 1.00 0.00 N ATOM 0 H ARG A 3 2.067 -1.213 -4.522 1.00 0.00 H new ATOM 0 HA ARG A 3 -0.732 -0.156 -4.715 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.620 -1.664 -2.468 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -0.220 -0.202 -1.992 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -1.638 -2.127 -3.851 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -1.520 -2.550 -2.155 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -2.670 -0.501 -1.470 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -2.530 0.195 -3.072 1.00 0.00 H new ATOM 0 HE ARG A 3 -4.210 -1.392 -3.914 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -5.187 -0.558 -1.042 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -5.725 -2.130 -0.440 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -4.065 -3.930 -2.936 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -5.094 -4.023 -1.503 1.00 0.00 H new ATOM 41 N VAL A 4 1.662 1.432 -4.858 1.00 0.00 N ATOM 42 CA VAL A 4 2.359 2.746 -4.703 1.00 0.00 C ATOM 43 C VAL A 4 2.657 3.381 -6.074 1.00 0.00 C ATOM 44 O VAL A 4 2.514 2.751 -7.103 1.00 0.00 O ATOM 45 CB VAL A 4 3.645 2.407 -3.949 1.00 0.00 C ATOM 46 CG1 VAL A 4 4.475 1.409 -4.762 1.00 0.00 C ATOM 47 CG2 VAL A 4 4.453 3.684 -3.713 1.00 0.00 C ATOM 0 H VAL A 4 1.876 0.923 -5.716 1.00 0.00 H new ATOM 0 HA VAL A 4 1.753 3.479 -4.170 1.00 0.00 H new ATOM 0 HB VAL A 4 3.392 1.959 -2.988 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.390 1.171 -4.220 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.898 0.498 -4.918 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.728 1.848 -5.727 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.369 3.441 -3.175 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.704 4.138 -4.672 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.862 4.385 -3.124 1.00 0.00 H new ATOM 57 N VAL A 5 3.063 4.630 -6.091 1.00 0.00 N ATOM 58 CA VAL A 5 3.360 5.310 -7.387 1.00 0.00 C ATOM 59 C VAL A 5 4.596 6.218 -7.267 1.00 0.00 C ATOM 60 O VAL A 5 5.710 5.807 -7.538 1.00 0.00 O ATOM 61 CB VAL A 5 2.082 6.105 -7.725 1.00 0.00 C ATOM 62 CG1 VAL A 5 1.498 6.777 -6.474 1.00 0.00 C ATOM 63 CG2 VAL A 5 2.381 7.168 -8.793 1.00 0.00 C ATOM 0 H VAL A 5 3.201 5.206 -5.260 1.00 0.00 H new ATOM 0 HA VAL A 5 3.604 4.602 -8.179 1.00 0.00 H new ATOM 0 HB VAL A 5 1.346 5.401 -8.113 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.598 7.330 -6.744 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.248 6.016 -5.735 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.233 7.463 -6.053 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.470 7.721 -9.021 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.139 7.856 -8.419 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.747 6.682 -9.698 1.00 0.00 H new ATOM 73 N ARG A 6 4.409 7.440 -6.863 1.00 0.00 N ATOM 74 CA ARG A 6 5.569 8.376 -6.738 1.00 0.00 C ATOM 75 C ARG A 6 6.369 8.020 -5.493 1.00 0.00 C ATOM 76 O ARG A 6 5.836 7.846 -4.416 1.00 0.00 O ATOM 77 CB ARG A 6 4.958 9.773 -6.617 1.00 0.00 C ATOM 78 CG ARG A 6 6.064 10.805 -6.359 1.00 0.00 C ATOM 79 CD ARG A 6 6.946 10.941 -7.605 1.00 0.00 C ATOM 80 NE ARG A 6 8.101 11.776 -7.169 1.00 0.00 N ATOM 81 CZ ARG A 6 9.323 11.352 -7.355 1.00 0.00 C ATOM 82 NH1 ARG A 6 9.813 11.281 -8.562 1.00 0.00 N ATOM 83 NH2 ARG A 6 10.054 11.004 -6.332 1.00 0.00 N ATOM 0 H ARG A 6 3.503 7.837 -6.612 1.00 0.00 H new ATOM 0 HA ARG A 6 6.248 8.320 -7.589 1.00 0.00 H new ATOM 0 HB2 ARG A 6 4.420 10.025 -7.531 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.233 9.793 -5.804 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.623 11.769 -6.107 1.00 0.00 H new ATOM 0 HG3 ARG A 6 6.669 10.498 -5.506 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.276 9.966 -7.963 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.403 11.414 -8.423 1.00 0.00 H new ATOM 0 HE ARG A 6 7.937 12.680 -6.725 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.242 11.557 -9.361 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.767 10.950 -8.707 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.672 11.063 -5.388 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.008 10.673 -6.476 1.00 0.00 H new ATOM 97 N GLY A 7 7.651 7.857 -5.664 1.00 0.00 N ATOM 98 CA GLY A 7 8.520 7.451 -4.533 1.00 0.00 C ATOM 99 C GLY A 7 8.819 5.965 -4.712 1.00 0.00 C ATOM 100 O GLY A 7 9.890 5.485 -4.395 1.00 0.00 O ATOM 0 H GLY A 7 8.136 7.990 -6.551 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.442 8.032 -4.527 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.023 7.632 -3.580 1.00 0.00 H new ATOM 104 N ASP A 8 7.867 5.238 -5.244 1.00 0.00 N ATOM 105 CA ASP A 8 8.054 3.790 -5.490 1.00 0.00 C ATOM 106 C ASP A 8 7.077 3.351 -6.584 1.00 0.00 C ATOM 107 O ASP A 8 5.942 3.021 -6.315 1.00 0.00 O ATOM 108 CB ASP A 8 7.749 3.108 -4.157 1.00 0.00 C ATOM 109 CG ASP A 8 9.038 2.990 -3.342 1.00 0.00 C ATOM 110 OD1 ASP A 8 9.864 2.164 -3.695 1.00 0.00 O ATOM 111 OD2 ASP A 8 9.178 3.729 -2.382 1.00 0.00 O ATOM 0 H ASP A 8 6.955 5.602 -5.520 1.00 0.00 H new ATOM 0 HA ASP A 8 9.059 3.535 -5.828 1.00 0.00 H new ATOM 0 HB2 ASP A 8 7.006 3.682 -3.603 1.00 0.00 H new ATOM 0 HB3 ASP A 8 7.323 2.120 -4.330 1.00 0.00 H new ATOM 116 N TYR A 9 7.500 3.371 -7.813 1.00 0.00 N ATOM 117 CA TYR A 9 6.581 2.981 -8.930 1.00 0.00 C ATOM 118 C TYR A 9 6.570 1.464 -9.131 1.00 0.00 C ATOM 119 O TYR A 9 7.421 0.904 -9.794 1.00 0.00 O ATOM 120 CB TYR A 9 7.160 3.654 -10.172 1.00 0.00 C ATOM 121 CG TYR A 9 6.910 5.137 -10.096 1.00 0.00 C ATOM 122 CD1 TYR A 9 5.717 5.673 -10.599 1.00 0.00 C ATOM 123 CD2 TYR A 9 7.866 5.977 -9.520 1.00 0.00 C ATOM 124 CE1 TYR A 9 5.484 7.050 -10.525 1.00 0.00 C ATOM 125 CE2 TYR A 9 7.632 7.354 -9.446 1.00 0.00 C ATOM 126 CZ TYR A 9 6.441 7.890 -9.949 1.00 0.00 C ATOM 127 OH TYR A 9 6.209 9.249 -9.876 1.00 0.00 O ATOM 0 H TYR A 9 8.441 3.640 -8.100 1.00 0.00 H new ATOM 0 HA TYR A 9 5.555 3.283 -8.722 1.00 0.00 H new ATOM 0 HB2 TYR A 9 8.230 3.457 -10.241 1.00 0.00 H new ATOM 0 HB3 TYR A 9 6.701 3.242 -11.071 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.978 5.023 -11.044 1.00 0.00 H new ATOM 0 HD2 TYR A 9 8.785 5.563 -9.132 1.00 0.00 H new ATOM 0 HE1 TYR A 9 4.565 7.464 -10.913 1.00 0.00 H new ATOM 0 HE2 TYR A 9 8.371 8.004 -9.001 1.00 0.00 H new ATOM 0 HH TYR A 9 5.246 9.413 -9.803 1.00 0.00 H new ATOM 137 N LEU A 10 5.592 0.802 -8.580 1.00 0.00 N ATOM 138 CA LEU A 10 5.489 -0.674 -8.751 1.00 0.00 C ATOM 139 C LEU A 10 4.017 -1.053 -8.908 1.00 0.00 C ATOM 140 O LEU A 10 3.475 -1.804 -8.127 1.00 0.00 O ATOM 141 CB LEU A 10 6.072 -1.278 -7.469 1.00 0.00 C ATOM 142 CG LEU A 10 7.521 -0.819 -7.294 1.00 0.00 C ATOM 143 CD1 LEU A 10 7.551 0.473 -6.475 1.00 0.00 C ATOM 144 CD2 LEU A 10 8.316 -1.902 -6.564 1.00 0.00 C ATOM 0 H LEU A 10 4.855 1.223 -8.015 1.00 0.00 H new ATOM 0 HA LEU A 10 6.021 -1.036 -9.631 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.477 -0.972 -6.608 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.028 -2.366 -7.516 1.00 0.00 H new ATOM 0 HG LEU A 10 7.965 -0.640 -8.273 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.583 0.801 -6.350 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.985 1.246 -6.995 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.106 0.294 -5.496 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.348 -1.574 -6.440 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.872 -2.082 -5.585 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.295 -2.823 -7.146 1.00 0.00 H new ATOM 156 N ASP A 11 3.363 -0.530 -9.911 1.00 0.00 N ATOM 157 CA ASP A 11 1.919 -0.850 -10.101 1.00 0.00 C ATOM 158 C ASP A 11 1.768 -2.151 -10.889 1.00 0.00 C ATOM 159 O ASP A 11 2.607 -2.505 -11.694 1.00 0.00 O ATOM 160 CB ASP A 11 1.357 0.330 -10.897 1.00 0.00 C ATOM 161 CG ASP A 11 -0.143 0.127 -11.130 1.00 0.00 C ATOM 162 OD1 ASP A 11 -0.898 0.318 -10.192 1.00 0.00 O ATOM 163 OD2 ASP A 11 -0.508 -0.222 -12.241 1.00 0.00 O ATOM 0 H ASP A 11 3.764 0.102 -10.604 1.00 0.00 H new ATOM 0 HA ASP A 11 1.396 -0.990 -9.155 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.528 1.261 -10.356 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.875 0.417 -11.852 1.00 0.00 H new ATOM 168 N CYS A 12 0.712 -2.876 -10.642 1.00 0.00 N ATOM 169 CA CYS A 12 0.505 -4.167 -11.355 1.00 0.00 C ATOM 170 C CYS A 12 -0.515 -3.993 -12.484 1.00 0.00 C ATOM 171 O CYS A 12 -1.308 -4.873 -12.748 1.00 0.00 O ATOM 172 CB CYS A 12 -0.030 -5.117 -10.283 1.00 0.00 C ATOM 173 SG CYS A 12 1.347 -6.018 -9.527 1.00 0.00 S ATOM 0 H CYS A 12 -0.019 -2.629 -9.975 1.00 0.00 H new ATOM 0 HA CYS A 12 1.419 -4.541 -11.816 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.571 -4.555 -9.522 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.738 -5.818 -10.725 1.00 0.00 H new HETATM 178 N NH2 A 13 -0.524 -2.883 -13.169 1.00 0.00 N TER 181 NH2 A 13