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 2.500 -2.437 -14.253 1.00 0.00 N ATOM 8 CA CYS A 2 3.097 -2.136 -12.916 1.00 0.00 C ATOM 9 C CYS A 2 2.296 -1.029 -12.232 1.00 0.00 C ATOM 10 O CYS A 2 1.309 -0.552 -12.758 1.00 0.00 O ATOM 11 CB CYS A 2 4.530 -1.662 -13.202 1.00 0.00 C ATOM 12 SG CYS A 2 5.696 -2.591 -12.173 1.00 0.00 S ATOM 0 HA CYS A 2 3.087 -3.003 -12.256 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.767 -1.804 -14.256 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.618 -0.595 -12.997 1.00 0.00 H new ATOM 17 N ARG A 3 2.715 -0.602 -11.075 1.00 0.00 N ATOM 18 CA ARG A 3 1.973 0.485 -10.382 1.00 0.00 C ATOM 19 C ARG A 3 2.670 1.813 -10.640 1.00 0.00 C ATOM 20 O ARG A 3 3.738 1.856 -11.221 1.00 0.00 O ATOM 21 CB ARG A 3 2.018 0.129 -8.900 1.00 0.00 C ATOM 22 CG ARG A 3 0.746 -0.627 -8.531 1.00 0.00 C ATOM 23 CD ARG A 3 0.985 -1.412 -7.245 1.00 0.00 C ATOM 24 NE ARG A 3 -0.035 -2.490 -7.260 1.00 0.00 N ATOM 25 CZ ARG A 3 -1.118 -2.366 -6.548 1.00 0.00 C ATOM 26 NH1 ARG A 3 -1.934 -1.374 -6.774 1.00 0.00 N ATOM 27 NH2 ARG A 3 -1.379 -3.228 -5.605 1.00 0.00 N ATOM 0 H ARG A 3 3.534 -0.956 -10.582 1.00 0.00 H new ATOM 0 HA ARG A 3 0.945 0.580 -10.733 1.00 0.00 H new ATOM 0 HB2 ARG A 3 2.895 -0.483 -8.686 1.00 0.00 H new ATOM 0 HB3 ARG A 3 2.106 1.034 -8.298 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -0.080 0.071 -8.397 1.00 0.00 H new ATOM 0 HG3 ARG A 3 0.464 -1.304 -9.337 1.00 0.00 H new ATOM 0 HD2 ARG A 3 1.994 -1.823 -7.215 1.00 0.00 H new ATOM 0 HD3 ARG A 3 0.874 -0.775 -6.367 1.00 0.00 H new ATOM 0 HE ARG A 3 0.112 -3.325 -7.826 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -1.723 -0.697 -7.507 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -2.783 -1.275 -6.217 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -0.735 -3.998 -5.426 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -2.227 -3.132 -5.047 1.00 0.00 H new ATOM 41 N VAL A 4 2.086 2.900 -10.222 1.00 0.00 N ATOM 42 CA VAL A 4 2.742 4.209 -10.466 1.00 0.00 C ATOM 43 C VAL A 4 2.612 5.129 -9.248 1.00 0.00 C ATOM 44 O VAL A 4 2.115 6.234 -9.350 1.00 0.00 O ATOM 45 CB VAL A 4 2.024 4.806 -11.681 1.00 0.00 C ATOM 46 CG1 VAL A 4 0.549 5.040 -11.350 1.00 0.00 C ATOM 47 CG2 VAL A 4 2.683 6.141 -12.050 1.00 0.00 C ATOM 0 H VAL A 4 1.194 2.938 -9.728 1.00 0.00 H new ATOM 0 HA VAL A 4 3.811 4.093 -10.645 1.00 0.00 H new ATOM 0 HB VAL A 4 2.096 4.114 -12.520 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.044 5.465 -12.218 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.081 4.092 -11.086 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.470 5.731 -10.510 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.176 6.570 -12.914 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.609 6.828 -11.207 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.733 5.974 -12.291 1.00 0.00 H new ATOM 57 N VAL A 5 3.092 4.703 -8.107 1.00 0.00 N ATOM 58 CA VAL A 5 3.034 5.578 -6.914 1.00 0.00 C ATOM 59 C VAL A 5 4.322 6.404 -6.892 1.00 0.00 C ATOM 60 O VAL A 5 5.406 5.900 -7.146 1.00 0.00 O ATOM 61 CB VAL A 5 2.940 4.653 -5.691 1.00 0.00 C ATOM 62 CG1 VAL A 5 1.491 4.203 -5.518 1.00 0.00 C ATOM 63 CG2 VAL A 5 3.843 3.419 -5.845 1.00 0.00 C ATOM 0 H VAL A 5 3.519 3.789 -7.957 1.00 0.00 H new ATOM 0 HA VAL A 5 2.182 6.257 -6.919 1.00 0.00 H new ATOM 0 HB VAL A 5 3.276 5.208 -4.815 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.415 3.546 -4.652 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.855 5.075 -5.369 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.168 3.666 -6.410 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.750 2.788 -4.961 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.541 2.855 -6.727 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.879 3.738 -5.956 1.00 0.00 H new ATOM 73 N ARG A 6 4.215 7.674 -6.625 1.00 0.00 N ATOM 74 CA ARG A 6 5.432 8.534 -6.662 1.00 0.00 C ATOM 75 C ARG A 6 6.332 8.253 -5.465 1.00 0.00 C ATOM 76 O ARG A 6 6.005 8.532 -4.330 1.00 0.00 O ATOM 77 CB ARG A 6 4.915 9.982 -6.633 1.00 0.00 C ATOM 78 CG ARG A 6 3.889 10.167 -5.506 1.00 0.00 C ATOM 79 CD ARG A 6 2.544 10.592 -6.106 1.00 0.00 C ATOM 80 NE ARG A 6 1.606 10.662 -4.949 1.00 0.00 N ATOM 81 CZ ARG A 6 0.316 10.656 -5.151 1.00 0.00 C ATOM 82 NH1 ARG A 6 -0.270 11.705 -5.663 1.00 0.00 N ATOM 83 NH2 ARG A 6 -0.391 9.605 -4.834 1.00 0.00 N ATOM 0 H ARG A 6 3.347 8.152 -6.385 1.00 0.00 H new ATOM 0 HA ARG A 6 6.034 8.341 -7.550 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.749 10.669 -6.489 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.459 10.230 -7.591 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.773 9.238 -4.948 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.239 10.920 -4.801 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.623 11.556 -6.608 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.200 9.873 -6.850 1.00 0.00 H new ATOM 0 HE ARG A 6 1.973 10.715 -3.999 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.280 12.529 -5.905 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.278 11.700 -5.821 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.064 8.788 -4.428 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.399 9.602 -4.992 1.00 0.00 H new ATOM 97 N GLY A 7 7.474 7.676 -5.747 1.00 0.00 N ATOM 98 CA GLY A 7 8.450 7.328 -4.682 1.00 0.00 C ATOM 99 C GLY A 7 8.904 5.881 -4.881 1.00 0.00 C ATOM 100 O GLY A 7 10.070 5.565 -4.749 1.00 0.00 O ATOM 0 H GLY A 7 7.772 7.429 -6.691 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.307 8.001 -4.721 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.995 7.449 -3.699 1.00 0.00 H new ATOM 104 N ASP A 8 7.989 5.001 -5.203 1.00 0.00 N ATOM 105 CA ASP A 8 8.370 3.576 -5.414 1.00 0.00 C ATOM 106 C ASP A 8 7.290 2.868 -6.229 1.00 0.00 C ATOM 107 O ASP A 8 6.347 2.332 -5.682 1.00 0.00 O ATOM 108 CB ASP A 8 8.477 2.985 -4.007 1.00 0.00 C ATOM 109 CG ASP A 8 9.907 3.160 -3.492 1.00 0.00 C ATOM 110 OD1 ASP A 8 10.804 2.580 -4.083 1.00 0.00 O ATOM 111 OD2 ASP A 8 10.083 3.873 -2.518 1.00 0.00 O ATOM 0 H ASP A 8 6.998 5.209 -5.328 1.00 0.00 H new ATOM 0 HA ASP A 8 9.304 3.465 -5.966 1.00 0.00 H new ATOM 0 HB2 ASP A 8 7.774 3.481 -3.338 1.00 0.00 H new ATOM 0 HB3 ASP A 8 8.211 1.928 -4.023 1.00 0.00 H new ATOM 116 N TYR A 9 7.408 2.875 -7.527 1.00 0.00 N ATOM 117 CA TYR A 9 6.366 2.213 -8.375 1.00 0.00 C ATOM 118 C TYR A 9 6.997 1.323 -9.455 1.00 0.00 C ATOM 119 O TYR A 9 6.360 0.979 -10.434 1.00 0.00 O ATOM 120 CB TYR A 9 5.600 3.374 -9.007 1.00 0.00 C ATOM 121 CG TYR A 9 6.494 4.128 -9.960 1.00 0.00 C ATOM 122 CD1 TYR A 9 7.394 5.083 -9.470 1.00 0.00 C ATOM 123 CD2 TYR A 9 6.428 3.868 -11.331 1.00 0.00 C ATOM 124 CE1 TYR A 9 8.228 5.778 -10.354 1.00 0.00 C ATOM 125 CE2 TYR A 9 7.261 4.560 -12.215 1.00 0.00 C ATOM 126 CZ TYR A 9 8.161 5.515 -11.726 1.00 0.00 C ATOM 127 OH TYR A 9 8.984 6.198 -12.599 1.00 0.00 O ATOM 0 H TYR A 9 8.176 3.308 -8.040 1.00 0.00 H new ATOM 0 HA TYR A 9 5.724 1.553 -7.791 1.00 0.00 H new ATOM 0 HB2 TYR A 9 4.726 2.997 -9.538 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.236 4.046 -8.230 1.00 0.00 H new ATOM 0 HD1 TYR A 9 7.445 5.283 -8.410 1.00 0.00 H new ATOM 0 HD2 TYR A 9 5.733 3.132 -11.708 1.00 0.00 H new ATOM 0 HE1 TYR A 9 8.921 6.515 -9.977 1.00 0.00 H new ATOM 0 HE2 TYR A 9 7.210 4.358 -13.275 1.00 0.00 H new ATOM 0 HH TYR A 9 8.812 5.896 -13.515 1.00 0.00 H new ATOM 137 N LEU A 10 8.225 0.929 -9.278 1.00 0.00 N ATOM 138 CA LEU A 10 8.878 0.039 -10.286 1.00 0.00 C ATOM 139 C LEU A 10 9.251 -1.295 -9.634 1.00 0.00 C ATOM 140 O LEU A 10 10.410 -1.640 -9.519 1.00 0.00 O ATOM 141 CB LEU A 10 10.129 0.789 -10.754 1.00 0.00 C ATOM 142 CG LEU A 10 9.860 1.433 -12.118 1.00 0.00 C ATOM 143 CD1 LEU A 10 11.057 2.293 -12.531 1.00 0.00 C ATOM 144 CD2 LEU A 10 9.636 0.340 -13.169 1.00 0.00 C ATOM 0 H LEU A 10 8.808 1.182 -8.480 1.00 0.00 H new ATOM 0 HA LEU A 10 8.220 -0.187 -11.125 1.00 0.00 H new ATOM 0 HB2 LEU A 10 10.401 1.554 -10.026 1.00 0.00 H new ATOM 0 HB3 LEU A 10 10.972 0.102 -10.824 1.00 0.00 H new ATOM 0 HG LEU A 10 8.971 2.059 -12.046 1.00 0.00 H new ATOM 0 HD11 LEU A 10 10.860 2.748 -13.502 1.00 0.00 H new ATOM 0 HD12 LEU A 10 11.216 3.075 -11.789 1.00 0.00 H new ATOM 0 HD13 LEU A 10 11.948 1.669 -12.597 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.445 0.801 -14.138 1.00 0.00 H new ATOM 0 HD22 LEU A 10 10.524 -0.289 -13.235 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.780 -0.270 -12.882 1.00 0.00 H new ATOM 156 N ASP A 11 8.269 -2.044 -9.201 1.00 0.00 N ATOM 157 CA ASP A 11 8.556 -3.359 -8.551 1.00 0.00 C ATOM 158 C ASP A 11 7.832 -4.484 -9.296 1.00 0.00 C ATOM 159 O ASP A 11 8.373 -5.551 -9.506 1.00 0.00 O ATOM 160 CB ASP A 11 8.012 -3.221 -7.127 1.00 0.00 C ATOM 161 CG ASP A 11 8.331 -4.490 -6.332 1.00 0.00 C ATOM 162 OD1 ASP A 11 9.504 -4.770 -6.147 1.00 0.00 O ATOM 163 OD2 ASP A 11 7.397 -5.159 -5.920 1.00 0.00 O ATOM 0 H ASP A 11 7.281 -1.802 -9.269 1.00 0.00 H new ATOM 0 HA ASP A 11 9.618 -3.604 -8.560 1.00 0.00 H new ATOM 0 HB2 ASP A 11 8.456 -2.353 -6.640 1.00 0.00 H new ATOM 0 HB3 ASP A 11 6.935 -3.056 -7.152 1.00 0.00 H new ATOM 168 N CYS A 12 6.609 -4.248 -9.698 1.00 0.00 N ATOM 169 CA CYS A 12 5.837 -5.295 -10.435 1.00 0.00 C ATOM 170 C CYS A 12 5.846 -6.616 -9.655 1.00 0.00 C ATOM 171 O CYS A 12 6.501 -7.563 -10.041 1.00 0.00 O ATOM 172 CB CYS A 12 6.557 -5.462 -11.775 1.00 0.00 C ATOM 173 SG CYS A 12 5.763 -4.421 -13.025 1.00 0.00 S ATOM 0 H CYS A 12 6.110 -3.372 -9.547 1.00 0.00 H new ATOM 0 HA CYS A 12 4.793 -5.011 -10.567 1.00 0.00 H new ATOM 0 HB2 CYS A 12 7.607 -5.187 -11.672 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.530 -6.506 -12.086 1.00 0.00 H new