USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 83 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 9 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 0.726 -3.701 -12.543 1.00 0.00 N ATOM 8 CA CYS A 2 1.514 -2.550 -13.077 1.00 0.00 C ATOM 9 C CYS A 2 0.938 -1.231 -12.554 1.00 0.00 C ATOM 10 O CYS A 2 -0.054 -0.734 -13.051 1.00 0.00 O ATOM 11 CB CYS A 2 1.373 -2.633 -14.598 1.00 0.00 C ATOM 12 SG CYS A 2 2.657 -3.723 -15.268 1.00 0.00 S ATOM 0 HA CYS A 2 2.558 -2.588 -12.767 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.386 -3.012 -14.862 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.460 -1.639 -15.036 1.00 0.00 H new ATOM 17 N ARG A 3 1.562 -0.655 -11.562 1.00 0.00 N ATOM 18 CA ARG A 3 1.066 0.639 -11.010 1.00 0.00 C ATOM 19 C ARG A 3 2.242 1.583 -10.781 1.00 0.00 C ATOM 20 O ARG A 3 3.387 1.189 -10.888 1.00 0.00 O ATOM 21 CB ARG A 3 0.400 0.278 -9.684 1.00 0.00 C ATOM 22 CG ARG A 3 -1.110 0.155 -9.890 1.00 0.00 C ATOM 23 CD ARG A 3 -1.722 -0.617 -8.721 1.00 0.00 C ATOM 24 NE ARG A 3 -3.154 -0.208 -8.700 1.00 0.00 N ATOM 25 CZ ARG A 3 -3.823 -0.248 -7.580 1.00 0.00 C ATOM 26 NH1 ARG A 3 -3.749 -1.301 -6.815 1.00 0.00 N ATOM 27 NH2 ARG A 3 -4.563 0.767 -7.228 1.00 0.00 N ATOM 0 H ARG A 3 2.397 -1.026 -11.109 1.00 0.00 H new ATOM 0 HA ARG A 3 0.373 1.143 -11.684 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.804 -0.661 -9.305 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.615 1.042 -8.937 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -1.560 1.145 -9.961 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -1.319 -0.359 -10.828 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -1.620 -1.693 -8.862 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -1.227 -0.370 -7.782 1.00 0.00 H new ATOM 0 HE ARG A 3 -3.610 0.102 -9.558 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -3.169 -2.093 -7.092 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -4.271 -1.333 -5.940 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -4.618 1.590 -7.828 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -5.086 0.737 -6.353 1.00 0.00 H new ATOM 41 N VAL A 4 1.981 2.824 -10.472 1.00 0.00 N ATOM 42 CA VAL A 4 3.111 3.767 -10.250 1.00 0.00 C ATOM 43 C VAL A 4 2.801 4.753 -9.120 1.00 0.00 C ATOM 44 O VAL A 4 2.126 5.748 -9.294 1.00 0.00 O ATOM 45 CB VAL A 4 3.316 4.489 -11.590 1.00 0.00 C ATOM 46 CG1 VAL A 4 3.754 5.940 -11.357 1.00 0.00 C ATOM 47 CG2 VAL A 4 4.411 3.768 -12.381 1.00 0.00 C ATOM 0 H VAL A 4 1.047 3.221 -10.365 1.00 0.00 H new ATOM 0 HA VAL A 4 4.015 3.243 -9.940 1.00 0.00 H new ATOM 0 HB VAL A 4 2.375 4.483 -12.141 1.00 0.00 H new ATOM 0 HG11 VAL A 4 3.895 6.436 -12.317 1.00 0.00 H new ATOM 0 HG12 VAL A 4 2.987 6.464 -10.786 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.692 5.952 -10.802 1.00 0.00 H new ATOM 0 HG21 VAL A 4 4.564 4.274 -13.335 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.340 3.780 -11.811 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.110 2.736 -12.562 1.00 0.00 H new ATOM 57 N VAL A 5 3.354 4.490 -7.980 1.00 0.00 N ATOM 58 CA VAL A 5 3.180 5.399 -6.823 1.00 0.00 C ATOM 59 C VAL A 5 4.399 6.343 -6.816 1.00 0.00 C ATOM 60 O VAL A 5 5.502 5.934 -7.144 1.00 0.00 O ATOM 61 CB VAL A 5 3.107 4.474 -5.588 1.00 0.00 C ATOM 62 CG1 VAL A 5 1.704 3.866 -5.492 1.00 0.00 C ATOM 63 CG2 VAL A 5 4.116 3.318 -5.687 1.00 0.00 C ATOM 0 H VAL A 5 3.930 3.669 -7.796 1.00 0.00 H new ATOM 0 HA VAL A 5 2.286 6.022 -6.847 1.00 0.00 H new ATOM 0 HB VAL A 5 3.340 5.077 -4.710 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.649 3.213 -4.621 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.968 4.664 -5.394 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.495 3.289 -6.393 1.00 0.00 H new ATOM 0 HG21 VAL A 5 4.036 2.688 -4.801 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.902 2.723 -6.575 1.00 0.00 H new ATOM 0 HG23 VAL A 5 5.126 3.722 -5.755 1.00 0.00 H new ATOM 73 N ARG A 6 4.221 7.608 -6.516 1.00 0.00 N ATOM 74 CA ARG A 6 5.384 8.551 -6.620 1.00 0.00 C ATOM 75 C ARG A 6 6.390 8.358 -5.487 1.00 0.00 C ATOM 76 O ARG A 6 6.222 8.818 -4.375 1.00 0.00 O ATOM 77 CB ARG A 6 4.776 9.959 -6.573 1.00 0.00 C ATOM 78 CG ARG A 6 3.767 10.127 -7.716 1.00 0.00 C ATOM 79 CD ARG A 6 3.283 11.583 -7.780 1.00 0.00 C ATOM 80 NE ARG A 6 4.480 12.385 -8.164 1.00 0.00 N ATOM 81 CZ ARG A 6 4.606 12.834 -9.387 1.00 0.00 C ATOM 82 NH1 ARG A 6 3.788 13.747 -9.839 1.00 0.00 N ATOM 83 NH2 ARG A 6 5.552 12.372 -10.157 1.00 0.00 N ATOM 0 H ARG A 6 3.341 8.023 -6.210 1.00 0.00 H new ATOM 0 HA ARG A 6 5.943 8.373 -7.539 1.00 0.00 H new ATOM 0 HB2 ARG A 6 4.284 10.121 -5.614 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.563 10.708 -6.657 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.228 9.846 -8.663 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.919 9.460 -7.564 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.482 11.699 -8.511 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.886 11.907 -6.818 1.00 0.00 H new ATOM 0 HE ARG A 6 5.202 12.584 -7.472 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.049 14.112 -9.238 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.889 14.095 -10.793 1.00 0.00 H new ATOM 0 HH21 ARG A 6 6.194 11.661 -9.806 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.650 12.722 -11.110 1.00 0.00 H new ATOM 97 N GLY A 7 7.451 7.660 -5.804 1.00 0.00 N ATOM 98 CA GLY A 7 8.527 7.382 -4.814 1.00 0.00 C ATOM 99 C GLY A 7 8.825 5.884 -4.868 1.00 0.00 C ATOM 100 O GLY A 7 9.955 5.448 -4.779 1.00 0.00 O ATOM 0 H GLY A 7 7.617 7.264 -6.729 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.421 7.960 -5.048 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.211 7.674 -3.812 1.00 0.00 H new ATOM 104 N ASP A 8 7.796 5.103 -5.047 1.00 0.00 N ATOM 105 CA ASP A 8 7.963 3.613 -5.139 1.00 0.00 C ATOM 106 C ASP A 8 7.161 3.076 -6.326 1.00 0.00 C ATOM 107 O ASP A 8 6.402 2.139 -6.190 1.00 0.00 O ATOM 108 CB ASP A 8 7.378 3.052 -3.836 1.00 0.00 C ATOM 109 CG ASP A 8 8.448 3.004 -2.747 1.00 0.00 C ATOM 110 OD1 ASP A 8 9.068 4.027 -2.503 1.00 0.00 O ATOM 111 OD2 ASP A 8 8.626 1.946 -2.166 1.00 0.00 O ATOM 0 H ASP A 8 6.834 5.431 -5.135 1.00 0.00 H new ATOM 0 HA ASP A 8 9.007 3.330 -5.277 1.00 0.00 H new ATOM 0 HB2 ASP A 8 6.544 3.673 -3.508 1.00 0.00 H new ATOM 0 HB3 ASP A 8 6.982 2.051 -4.009 1.00 0.00 H new ATOM 116 N TYR A 9 7.307 3.661 -7.483 1.00 0.00 N ATOM 117 CA TYR A 9 6.502 3.172 -8.654 1.00 0.00 C ATOM 118 C TYR A 9 7.217 2.076 -9.442 1.00 0.00 C ATOM 119 O TYR A 9 8.029 2.337 -10.304 1.00 0.00 O ATOM 120 CB TYR A 9 6.230 4.374 -9.584 1.00 0.00 C ATOM 121 CG TYR A 9 7.270 5.470 -9.439 1.00 0.00 C ATOM 122 CD1 TYR A 9 8.636 5.159 -9.384 1.00 0.00 C ATOM 123 CD2 TYR A 9 6.852 6.800 -9.344 1.00 0.00 C ATOM 124 CE1 TYR A 9 9.579 6.181 -9.232 1.00 0.00 C ATOM 125 CE2 TYR A 9 7.795 7.824 -9.194 1.00 0.00 C ATOM 126 CZ TYR A 9 9.159 7.514 -9.137 1.00 0.00 C ATOM 127 OH TYR A 9 10.091 8.524 -8.988 1.00 0.00 O ATOM 0 H TYR A 9 7.935 4.442 -7.674 1.00 0.00 H new ATOM 0 HA TYR A 9 5.576 2.740 -8.275 1.00 0.00 H new ATOM 0 HB2 TYR A 9 6.210 4.031 -10.619 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.244 4.783 -9.365 1.00 0.00 H new ATOM 0 HD1 TYR A 9 8.960 4.131 -9.459 1.00 0.00 H new ATOM 0 HD2 TYR A 9 5.800 7.039 -9.386 1.00 0.00 H new ATOM 0 HE1 TYR A 9 10.631 5.942 -9.188 1.00 0.00 H new ATOM 0 HE2 TYR A 9 7.471 8.852 -9.122 1.00 0.00 H new ATOM 0 HH TYR A 9 9.632 9.388 -8.939 1.00 0.00 H new ATOM 137 N LEU A 10 6.856 0.848 -9.189 1.00 0.00 N ATOM 138 CA LEU A 10 7.442 -0.287 -9.949 1.00 0.00 C ATOM 139 C LEU A 10 6.371 -0.811 -10.905 1.00 0.00 C ATOM 140 O LEU A 10 5.736 -1.817 -10.650 1.00 0.00 O ATOM 141 CB LEU A 10 7.794 -1.337 -8.893 1.00 0.00 C ATOM 142 CG LEU A 10 9.085 -0.934 -8.175 1.00 0.00 C ATOM 143 CD1 LEU A 10 8.777 0.134 -7.123 1.00 0.00 C ATOM 144 CD2 LEU A 10 9.688 -2.164 -7.491 1.00 0.00 C ATOM 0 H LEU A 10 6.173 0.582 -8.480 1.00 0.00 H new ATOM 0 HA LEU A 10 8.321 -0.017 -10.534 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.980 -1.430 -8.174 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.917 -2.313 -9.363 1.00 0.00 H new ATOM 0 HG LEU A 10 9.794 -0.532 -8.899 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.697 0.419 -6.614 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.345 1.009 -7.609 1.00 0.00 H new ATOM 0 HD13 LEU A 10 8.069 -0.264 -6.397 1.00 0.00 H new ATOM 0 HD21 LEU A 10 10.608 -1.881 -6.979 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.977 -2.563 -6.767 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.909 -2.925 -8.240 1.00 0.00 H new ATOM 156 N ASP A 11 6.142 -0.117 -11.990 1.00 0.00 N ATOM 157 CA ASP A 11 5.082 -0.555 -12.944 1.00 0.00 C ATOM 158 C ASP A 11 5.674 -1.497 -13.987 1.00 0.00 C ATOM 159 O ASP A 11 6.564 -1.139 -14.735 1.00 0.00 O ATOM 160 CB ASP A 11 4.587 0.736 -13.603 1.00 0.00 C ATOM 161 CG ASP A 11 3.506 0.411 -14.636 1.00 0.00 C ATOM 162 OD1 ASP A 11 2.350 0.344 -14.252 1.00 0.00 O ATOM 163 OD2 ASP A 11 3.851 0.243 -15.794 1.00 0.00 O ATOM 0 H ASP A 11 6.642 0.732 -12.255 1.00 0.00 H new ATOM 0 HA ASP A 11 4.275 -1.095 -12.450 1.00 0.00 H new ATOM 0 HB2 ASP A 11 4.188 1.411 -12.846 1.00 0.00 H new ATOM 0 HB3 ASP A 11 5.419 1.251 -14.084 1.00 0.00 H new ATOM 168 N CYS A 12 5.185 -2.706 -14.036 1.00 0.00 N ATOM 169 CA CYS A 12 5.712 -3.691 -15.020 1.00 0.00 C ATOM 170 C CYS A 12 7.218 -3.871 -14.804 1.00 0.00 C ATOM 171 O CYS A 12 7.955 -4.134 -15.733 1.00 0.00 O ATOM 172 CB CYS A 12 5.428 -3.103 -16.409 1.00 0.00 C ATOM 173 SG CYS A 12 3.704 -2.540 -16.533 1.00 0.00 S ATOM 0 H CYS A 12 4.439 -3.055 -13.433 1.00 0.00 H new ATOM 0 HA CYS A 12 5.244 -4.669 -14.911 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.102 -2.268 -16.600 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.626 -3.854 -17.174 1.00 0.00 H new