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 180:sc= -0.228 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 0.874 -5.165 -10.618 1.00 0.00 C HETATM 2 O ACE A 1 1.762 -4.821 -9.860 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.102 -6.282 -10.244 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.119 -5.890 -10.239 1.00 0.00 H new HETATM 0 H2 ACE A 1 -0.028 -7.089 -10.973 1.00 0.00 H new HETATM 0 H3 ACE A 1 0.145 -6.664 -9.253 1.00 0.00 H new ATOM 7 N CYS A 2 0.719 -4.594 -11.783 1.00 0.00 N ATOM 8 CA CYS A 2 1.639 -3.500 -12.205 1.00 0.00 C ATOM 9 C CYS A 2 1.114 -2.144 -11.722 1.00 0.00 C ATOM 10 O CYS A 2 0.452 -1.428 -12.447 1.00 0.00 O ATOM 11 CB CYS A 2 1.654 -3.557 -13.734 1.00 0.00 C ATOM 12 SG CYS A 2 2.794 -4.849 -14.283 1.00 0.00 S ATOM 0 H CYS A 2 -0.004 -4.838 -12.459 1.00 0.00 H new ATOM 0 HA CYS A 2 2.637 -3.619 -11.784 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.651 -3.759 -14.110 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.958 -2.593 -14.141 1.00 0.00 H new ATOM 17 N ARG A 3 1.405 -1.790 -10.499 1.00 0.00 N ATOM 18 CA ARG A 3 0.929 -0.483 -9.962 1.00 0.00 C ATOM 19 C ARG A 3 2.120 0.448 -9.724 1.00 0.00 C ATOM 20 O ARG A 3 3.257 0.013 -9.698 1.00 0.00 O ATOM 21 CB ARG A 3 0.244 -0.827 -8.639 1.00 0.00 C ATOM 22 CG ARG A 3 -1.220 -1.180 -8.899 1.00 0.00 C ATOM 23 CD ARG A 3 -2.001 0.094 -9.228 1.00 0.00 C ATOM 24 NE ARG A 3 -2.679 0.466 -7.955 1.00 0.00 N ATOM 25 CZ ARG A 3 -3.782 1.162 -7.982 1.00 0.00 C ATOM 26 NH1 ARG A 3 -3.746 2.431 -8.287 1.00 0.00 N ATOM 27 NH2 ARG A 3 -4.922 0.591 -7.706 1.00 0.00 N ATOM 0 H ARG A 3 1.953 -2.351 -9.847 1.00 0.00 H new ATOM 0 HA ARG A 3 0.254 0.029 -10.648 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.752 -1.665 -8.162 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.309 0.018 -7.953 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -1.293 -1.888 -9.725 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -1.649 -1.666 -8.023 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -1.337 0.888 -9.569 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -2.724 -0.080 -10.025 1.00 0.00 H new ATOM 0 HE ARG A 3 -2.281 0.176 -7.062 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -2.855 2.878 -8.504 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -4.608 2.975 -8.308 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -4.952 -0.401 -7.469 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -5.784 1.136 -7.727 1.00 0.00 H new ATOM 41 N VAL A 4 1.882 1.719 -9.539 1.00 0.00 N ATOM 42 CA VAL A 4 3.024 2.646 -9.296 1.00 0.00 C ATOM 43 C VAL A 4 2.689 3.662 -8.198 1.00 0.00 C ATOM 44 O VAL A 4 1.541 3.959 -7.931 1.00 0.00 O ATOM 45 CB VAL A 4 3.277 3.363 -10.635 1.00 0.00 C ATOM 46 CG1 VAL A 4 2.444 4.645 -10.725 1.00 0.00 C ATOM 47 CG2 VAL A 4 4.760 3.729 -10.735 1.00 0.00 C ATOM 0 H VAL A 4 0.958 2.151 -9.545 1.00 0.00 H new ATOM 0 HA VAL A 4 3.905 2.102 -8.956 1.00 0.00 H new ATOM 0 HB VAL A 4 2.992 2.696 -11.449 1.00 0.00 H new ATOM 0 HG11 VAL A 4 2.636 5.138 -11.678 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.385 4.397 -10.652 1.00 0.00 H new ATOM 0 HG13 VAL A 4 2.717 5.314 -9.909 1.00 0.00 H new ATOM 0 HG21 VAL A 4 4.946 4.237 -11.681 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.028 4.389 -9.910 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.363 2.822 -10.685 1.00 0.00 H new ATOM 57 N VAL A 5 3.702 4.217 -7.598 1.00 0.00 N ATOM 58 CA VAL A 5 3.498 5.255 -6.550 1.00 0.00 C ATOM 59 C VAL A 5 4.552 6.338 -6.777 1.00 0.00 C ATOM 60 O VAL A 5 5.631 6.061 -7.272 1.00 0.00 O ATOM 61 CB VAL A 5 3.699 4.589 -5.180 1.00 0.00 C ATOM 62 CG1 VAL A 5 2.683 5.166 -4.192 1.00 0.00 C ATOM 63 CG2 VAL A 5 3.494 3.074 -5.276 1.00 0.00 C ATOM 0 H VAL A 5 4.678 3.993 -7.792 1.00 0.00 H new ATOM 0 HA VAL A 5 2.501 5.694 -6.591 1.00 0.00 H new ATOM 0 HB VAL A 5 4.717 4.785 -4.842 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.818 4.699 -3.217 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.833 6.242 -4.103 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.673 4.969 -4.552 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.641 2.624 -4.294 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.482 2.865 -5.623 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.213 2.653 -5.979 1.00 0.00 H new ATOM 73 N ARG A 6 4.282 7.558 -6.416 1.00 0.00 N ATOM 74 CA ARG A 6 5.307 8.614 -6.647 1.00 0.00 C ATOM 75 C ARG A 6 6.388 8.488 -5.579 1.00 0.00 C ATOM 76 O ARG A 6 6.400 9.185 -4.586 1.00 0.00 O ATOM 77 CB ARG A 6 4.568 9.953 -6.546 1.00 0.00 C ATOM 78 CG ARG A 6 3.864 10.050 -5.194 1.00 0.00 C ATOM 79 CD ARG A 6 4.192 11.397 -4.551 1.00 0.00 C ATOM 80 NE ARG A 6 3.619 12.414 -5.478 1.00 0.00 N ATOM 81 CZ ARG A 6 3.240 13.579 -5.018 1.00 0.00 C ATOM 82 NH1 ARG A 6 4.128 14.499 -4.754 1.00 0.00 N ATOM 83 NH2 ARG A 6 1.973 13.821 -4.821 1.00 0.00 N ATOM 0 H ARG A 6 3.414 7.868 -5.979 1.00 0.00 H new ATOM 0 HA ARG A 6 5.793 8.527 -7.619 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.272 10.778 -6.661 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.841 10.040 -7.353 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.787 9.948 -5.324 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.185 9.236 -4.544 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.753 11.477 -3.556 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.268 11.529 -4.436 1.00 0.00 H new ATOM 0 HE ARG A 6 3.522 12.202 -6.471 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.119 14.310 -4.906 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.831 15.407 -4.396 1.00 0.00 H new ATOM 0 HH21 ARG A 6 1.279 13.102 -5.026 1.00 0.00 H new ATOM 0 HH22 ARG A 6 1.677 14.729 -4.462 1.00 0.00 H new ATOM 97 N GLY A 7 7.283 7.559 -5.788 1.00 0.00 N ATOM 98 CA GLY A 7 8.380 7.295 -4.821 1.00 0.00 C ATOM 99 C GLY A 7 8.644 5.793 -4.833 1.00 0.00 C ATOM 100 O GLY A 7 9.767 5.336 -4.721 1.00 0.00 O ATOM 0 H GLY A 7 7.296 6.958 -6.612 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.279 7.845 -5.100 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.100 7.628 -3.822 1.00 0.00 H new ATOM 104 N ASP A 8 7.605 5.024 -5.014 1.00 0.00 N ATOM 105 CA ASP A 8 7.760 3.549 -5.085 1.00 0.00 C ATOM 106 C ASP A 8 7.270 3.100 -6.457 1.00 0.00 C ATOM 107 O ASP A 8 6.262 2.434 -6.584 1.00 0.00 O ATOM 108 CB ASP A 8 6.864 2.987 -3.976 1.00 0.00 C ATOM 109 CG ASP A 8 7.626 2.992 -2.648 1.00 0.00 C ATOM 110 OD1 ASP A 8 8.297 2.011 -2.369 1.00 0.00 O ATOM 111 OD2 ASP A 8 7.526 3.975 -1.935 1.00 0.00 O ATOM 0 H ASP A 8 6.648 5.361 -5.116 1.00 0.00 H new ATOM 0 HA ASP A 8 8.788 3.211 -4.954 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.957 3.586 -3.889 1.00 0.00 H new ATOM 0 HB3 ASP A 8 6.553 1.972 -4.225 1.00 0.00 H new ATOM 116 N TYR A 9 7.967 3.483 -7.495 1.00 0.00 N ATOM 117 CA TYR A 9 7.515 3.109 -8.860 1.00 0.00 C ATOM 118 C TYR A 9 7.859 1.646 -9.136 1.00 0.00 C ATOM 119 O TYR A 9 8.730 1.344 -9.923 1.00 0.00 O ATOM 120 CB TYR A 9 8.303 4.017 -9.824 1.00 0.00 C ATOM 121 CG TYR A 9 8.127 5.481 -9.471 1.00 0.00 C ATOM 122 CD1 TYR A 9 7.026 6.193 -9.964 1.00 0.00 C ATOM 123 CD2 TYR A 9 9.072 6.128 -8.663 1.00 0.00 C ATOM 124 CE1 TYR A 9 6.869 7.547 -9.649 1.00 0.00 C ATOM 125 CE2 TYR A 9 8.914 7.483 -8.346 1.00 0.00 C ATOM 126 CZ TYR A 9 7.813 8.192 -8.839 1.00 0.00 C ATOM 127 OH TYR A 9 7.660 9.528 -8.529 1.00 0.00 O ATOM 0 H TYR A 9 8.824 4.035 -7.454 1.00 0.00 H new ATOM 0 HA TYR A 9 6.438 3.230 -8.976 1.00 0.00 H new ATOM 0 HB2 TYR A 9 9.361 3.757 -9.789 1.00 0.00 H new ATOM 0 HB3 TYR A 9 7.966 3.844 -10.846 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.298 5.696 -10.588 1.00 0.00 H new ATOM 0 HD2 TYR A 9 9.923 5.581 -8.284 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.020 8.095 -10.030 1.00 0.00 H new ATOM 0 HE2 TYR A 9 9.641 7.980 -7.722 1.00 0.00 H new ATOM 0 HH TYR A 9 8.401 9.818 -7.958 1.00 0.00 H new ATOM 137 N LEU A 10 7.161 0.741 -8.508 1.00 0.00 N ATOM 138 CA LEU A 10 7.416 -0.701 -8.743 1.00 0.00 C ATOM 139 C LEU A 10 6.383 -1.205 -9.750 1.00 0.00 C ATOM 140 O LEU A 10 5.848 -2.289 -9.617 1.00 0.00 O ATOM 141 CB LEU A 10 7.201 -1.373 -7.380 1.00 0.00 C ATOM 142 CG LEU A 10 8.393 -1.122 -6.443 1.00 0.00 C ATOM 143 CD1 LEU A 10 9.700 -1.503 -7.139 1.00 0.00 C ATOM 144 CD2 LEU A 10 8.440 0.356 -6.044 1.00 0.00 C ATOM 0 H LEU A 10 6.420 0.944 -7.837 1.00 0.00 H new ATOM 0 HA LEU A 10 8.412 -0.907 -9.134 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.289 -0.990 -6.923 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.063 -2.445 -7.518 1.00 0.00 H new ATOM 0 HG LEU A 10 8.271 -1.735 -5.550 1.00 0.00 H new ATOM 0 HD11 LEU A 10 10.537 -1.321 -6.465 1.00 0.00 H new ATOM 0 HD12 LEU A 10 9.674 -2.559 -7.409 1.00 0.00 H new ATOM 0 HD13 LEU A 10 9.821 -0.901 -8.040 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.287 0.527 -5.380 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.550 0.971 -6.937 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.517 0.624 -5.530 1.00 0.00 H new ATOM 156 N ASP A 11 6.079 -0.407 -10.744 1.00 0.00 N ATOM 157 CA ASP A 11 5.051 -0.810 -11.748 1.00 0.00 C ATOM 158 C ASP A 11 5.688 -1.690 -12.821 1.00 0.00 C ATOM 159 O ASP A 11 5.702 -1.360 -13.990 1.00 0.00 O ATOM 160 CB ASP A 11 4.549 0.512 -12.342 1.00 0.00 C ATOM 161 CG ASP A 11 5.716 1.247 -13.009 1.00 0.00 C ATOM 162 OD1 ASP A 11 6.678 1.534 -12.316 1.00 0.00 O ATOM 163 OD2 ASP A 11 5.628 1.506 -14.197 1.00 0.00 O ATOM 0 H ASP A 11 6.501 0.508 -10.902 1.00 0.00 H new ATOM 0 HA ASP A 11 4.238 -1.390 -11.312 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.762 0.320 -13.071 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.114 1.133 -11.559 1.00 0.00 H new ATOM 168 N CYS A 12 6.216 -2.813 -12.404 1.00 0.00 N ATOM 169 CA CYS A 12 6.875 -3.780 -13.337 1.00 0.00 C ATOM 170 C CYS A 12 7.497 -3.078 -14.549 1.00 0.00 C ATOM 171 O CYS A 12 7.378 -3.544 -15.665 1.00 0.00 O ATOM 172 CB CYS A 12 5.768 -4.744 -13.776 1.00 0.00 C ATOM 173 SG CYS A 12 4.498 -3.859 -14.712 1.00 0.00 S ATOM 0 H CYS A 12 6.218 -3.108 -11.428 1.00 0.00 H new ATOM 0 HA CYS A 12 7.698 -4.297 -12.843 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.192 -5.540 -14.388 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.321 -5.217 -12.902 1.00 0.00 H new HETATM 178 N NH2 A 13 8.193 -1.991 -14.372 1.00 0.00 N TER 181 NH2 A 13