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= -0.479 USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 -2.868 -2.351 -12.495 1.00 0.00 N ATOM 8 CA CYS A 2 -2.033 -2.195 -11.268 1.00 0.00 C ATOM 9 C CYS A 2 -2.115 -0.748 -10.765 1.00 0.00 C ATOM 10 O CYS A 2 -3.021 -0.018 -11.117 1.00 0.00 O ATOM 11 CB CYS A 2 -0.611 -2.541 -11.714 1.00 0.00 C ATOM 12 SG CYS A 2 -0.242 -4.254 -11.261 1.00 0.00 S ATOM 0 HA CYS A 2 -2.363 -2.834 -10.449 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.513 -2.409 -12.791 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.104 -1.866 -11.244 1.00 0.00 H new ATOM 17 N ARG A 3 -1.188 -0.326 -9.945 1.00 0.00 N ATOM 18 CA ARG A 3 -1.238 1.075 -9.433 1.00 0.00 C ATOM 19 C ARG A 3 0.174 1.662 -9.320 1.00 0.00 C ATOM 20 O ARG A 3 1.088 1.023 -8.834 1.00 0.00 O ATOM 21 CB ARG A 3 -1.900 0.974 -8.055 1.00 0.00 C ATOM 22 CG ARG A 3 -3.374 1.389 -8.156 1.00 0.00 C ATOM 23 CD ARG A 3 -3.477 2.839 -8.644 1.00 0.00 C ATOM 24 NE ARG A 3 -3.745 3.649 -7.421 1.00 0.00 N ATOM 25 CZ ARG A 3 -4.026 4.919 -7.531 1.00 0.00 C ATOM 26 NH1 ARG A 3 -3.082 5.776 -7.812 1.00 0.00 N ATOM 27 NH2 ARG A 3 -5.253 5.333 -7.363 1.00 0.00 N ATOM 0 H ARG A 3 -0.404 -0.886 -9.610 1.00 0.00 H new ATOM 0 HA ARG A 3 -1.792 1.734 -10.101 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -1.825 -0.046 -7.679 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -1.380 1.615 -7.343 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -3.901 0.727 -8.843 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -3.856 1.288 -7.184 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -2.555 3.156 -9.131 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -4.279 2.952 -9.374 1.00 0.00 H new ATOM 0 HE ARG A 3 -3.709 3.212 -6.500 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -2.124 5.453 -7.946 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -3.303 6.768 -7.898 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -5.992 4.664 -7.146 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -5.473 6.325 -7.449 1.00 0.00 H new ATOM 41 N VAL A 4 0.356 2.871 -9.779 1.00 0.00 N ATOM 42 CA VAL A 4 1.706 3.511 -9.715 1.00 0.00 C ATOM 43 C VAL A 4 1.834 4.385 -8.455 1.00 0.00 C ATOM 44 O VAL A 4 0.873 4.969 -7.996 1.00 0.00 O ATOM 45 CB VAL A 4 1.796 4.367 -10.986 1.00 0.00 C ATOM 46 CG1 VAL A 4 0.658 5.394 -11.009 1.00 0.00 C ATOM 47 CG2 VAL A 4 3.139 5.102 -11.019 1.00 0.00 C ATOM 0 H VAL A 4 -0.374 3.447 -10.198 1.00 0.00 H new ATOM 0 HA VAL A 4 2.508 2.775 -9.660 1.00 0.00 H new ATOM 0 HB VAL A 4 1.712 3.716 -11.856 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.730 5.997 -11.914 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.301 4.875 -10.994 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.734 6.041 -10.135 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.200 5.709 -11.923 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.223 5.746 -10.143 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.952 4.375 -11.015 1.00 0.00 H new ATOM 57 N VAL A 5 3.021 4.484 -7.904 1.00 0.00 N ATOM 58 CA VAL A 5 3.215 5.331 -6.683 1.00 0.00 C ATOM 59 C VAL A 5 4.405 6.280 -6.882 1.00 0.00 C ATOM 60 O VAL A 5 5.440 5.903 -7.405 1.00 0.00 O ATOM 61 CB VAL A 5 3.503 4.383 -5.510 1.00 0.00 C ATOM 62 CG1 VAL A 5 2.474 4.612 -4.402 1.00 0.00 C ATOM 63 CG2 VAL A 5 3.441 2.916 -5.958 1.00 0.00 C ATOM 0 H VAL A 5 3.861 4.017 -8.245 1.00 0.00 H new ATOM 0 HA VAL A 5 2.327 5.933 -6.491 1.00 0.00 H new ATOM 0 HB VAL A 5 4.507 4.593 -5.141 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.679 3.939 -3.570 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.535 5.644 -4.057 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.474 4.417 -4.788 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.649 2.267 -5.107 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.447 2.696 -6.348 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.183 2.742 -6.737 1.00 0.00 H new ATOM 73 N ARG A 6 4.268 7.502 -6.450 1.00 0.00 N ATOM 74 CA ARG A 6 5.384 8.482 -6.615 1.00 0.00 C ATOM 75 C ARG A 6 6.422 8.285 -5.513 1.00 0.00 C ATOM 76 O ARG A 6 6.229 8.668 -4.375 1.00 0.00 O ATOM 77 CB ARG A 6 4.732 9.868 -6.514 1.00 0.00 C ATOM 78 CG ARG A 6 4.048 10.040 -5.154 1.00 0.00 C ATOM 79 CD ARG A 6 2.895 11.038 -5.287 1.00 0.00 C ATOM 80 NE ARG A 6 1.656 10.213 -5.227 1.00 0.00 N ATOM 81 CZ ARG A 6 0.622 10.529 -5.961 1.00 0.00 C ATOM 82 NH1 ARG A 6 0.315 11.783 -6.154 1.00 0.00 N ATOM 83 NH2 ARG A 6 -0.106 9.591 -6.502 1.00 0.00 N ATOM 0 H ARG A 6 3.434 7.867 -5.990 1.00 0.00 H new ATOM 0 HA ARG A 6 5.904 8.357 -7.565 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.487 10.643 -6.649 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.002 9.992 -7.314 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.673 9.080 -4.799 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.767 10.394 -4.415 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.917 11.775 -4.484 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.957 11.588 -6.226 1.00 0.00 H new ATOM 0 HE ARG A 6 1.615 9.400 -4.612 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.883 12.518 -5.732 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.492 12.028 -6.727 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.132 8.611 -6.352 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.913 9.838 -7.075 1.00 0.00 H new ATOM 97 N GLY A 7 7.521 7.670 -5.851 1.00 0.00 N ATOM 98 CA GLY A 7 8.580 7.411 -4.846 1.00 0.00 C ATOM 99 C GLY A 7 8.847 5.908 -4.791 1.00 0.00 C ATOM 100 O GLY A 7 9.886 5.471 -4.336 1.00 0.00 O ATOM 0 H GLY A 7 7.729 7.334 -6.791 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.491 7.947 -5.111 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.269 7.775 -3.867 1.00 0.00 H new ATOM 104 N ASP A 8 7.918 5.107 -5.265 1.00 0.00 N ATOM 105 CA ASP A 8 8.125 3.638 -5.248 1.00 0.00 C ATOM 106 C ASP A 8 7.312 3.001 -6.368 1.00 0.00 C ATOM 107 O ASP A 8 6.158 2.664 -6.196 1.00 0.00 O ATOM 108 CB ASP A 8 7.632 3.174 -3.880 1.00 0.00 C ATOM 109 CG ASP A 8 8.756 3.343 -2.857 1.00 0.00 C ATOM 110 OD1 ASP A 8 9.807 2.758 -3.059 1.00 0.00 O ATOM 111 OD2 ASP A 8 8.548 4.059 -1.892 1.00 0.00 O ATOM 0 H ASP A 8 7.030 5.416 -5.660 1.00 0.00 H new ATOM 0 HA ASP A 8 9.167 3.358 -5.404 1.00 0.00 H new ATOM 0 HB2 ASP A 8 6.760 3.754 -3.579 1.00 0.00 H new ATOM 0 HB3 ASP A 8 7.321 2.130 -3.927 1.00 0.00 H new ATOM 116 N TYR A 9 7.899 2.843 -7.512 1.00 0.00 N ATOM 117 CA TYR A 9 7.154 2.242 -8.656 1.00 0.00 C ATOM 118 C TYR A 9 7.031 0.729 -8.471 1.00 0.00 C ATOM 119 O TYR A 9 7.834 0.105 -7.805 1.00 0.00 O ATOM 120 CB TYR A 9 8.010 2.561 -9.884 1.00 0.00 C ATOM 121 CG TYR A 9 7.172 3.319 -10.873 1.00 0.00 C ATOM 122 CD1 TYR A 9 6.322 2.630 -11.745 1.00 0.00 C ATOM 123 CD2 TYR A 9 7.232 4.713 -10.904 1.00 0.00 C ATOM 124 CE1 TYR A 9 5.532 3.341 -12.654 1.00 0.00 C ATOM 125 CE2 TYR A 9 6.442 5.426 -11.814 1.00 0.00 C ATOM 126 CZ TYR A 9 5.591 4.739 -12.690 1.00 0.00 C ATOM 127 OH TYR A 9 4.808 5.443 -13.585 1.00 0.00 O ATOM 0 H TYR A 9 8.865 3.103 -7.711 1.00 0.00 H new ATOM 0 HA TYR A 9 6.141 2.634 -8.745 1.00 0.00 H new ATOM 0 HB2 TYR A 9 8.880 3.151 -9.595 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.384 1.641 -10.333 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.276 1.551 -11.716 1.00 0.00 H new ATOM 0 HD2 TYR A 9 7.887 5.241 -10.227 1.00 0.00 H new ATOM 0 HE1 TYR A 9 4.876 2.811 -13.329 1.00 0.00 H new ATOM 0 HE2 TYR A 9 6.489 6.505 -11.841 1.00 0.00 H new ATOM 0 HH TYR A 9 4.970 6.403 -13.477 1.00 0.00 H new ATOM 137 N LEU A 10 6.012 0.144 -9.038 1.00 0.00 N ATOM 138 CA LEU A 10 5.805 -1.324 -8.886 1.00 0.00 C ATOM 139 C LEU A 10 6.358 -2.073 -10.105 1.00 0.00 C ATOM 140 O LEU A 10 7.360 -1.690 -10.679 1.00 0.00 O ATOM 141 CB LEU A 10 4.286 -1.474 -8.796 1.00 0.00 C ATOM 142 CG LEU A 10 3.925 -2.599 -7.826 1.00 0.00 C ATOM 143 CD1 LEU A 10 3.786 -2.035 -6.410 1.00 0.00 C ATOM 144 CD2 LEU A 10 2.598 -3.226 -8.256 1.00 0.00 C ATOM 0 H LEU A 10 5.310 0.622 -9.603 1.00 0.00 H new ATOM 0 HA LEU A 10 6.317 -1.737 -8.017 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.840 -0.538 -8.461 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.875 -1.688 -9.783 1.00 0.00 H new ATOM 0 HG LEU A 10 4.711 -3.354 -7.836 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.529 -2.840 -5.721 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.730 -1.583 -6.104 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.001 -1.279 -6.395 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.335 -4.029 -7.568 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.816 -2.467 -8.243 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.696 -3.629 -9.264 1.00 0.00 H new ATOM 156 N ASP A 11 5.717 -3.140 -10.500 1.00 0.00 N ATOM 157 CA ASP A 11 6.202 -3.917 -11.675 1.00 0.00 C ATOM 158 C ASP A 11 5.011 -4.414 -12.501 1.00 0.00 C ATOM 159 O ASP A 11 4.715 -5.593 -12.533 1.00 0.00 O ATOM 160 CB ASP A 11 6.972 -5.091 -11.069 1.00 0.00 C ATOM 161 CG ASP A 11 8.045 -5.562 -12.051 1.00 0.00 C ATOM 162 OD1 ASP A 11 8.934 -4.780 -12.348 1.00 0.00 O ATOM 163 OD2 ASP A 11 7.960 -6.697 -12.491 1.00 0.00 O ATOM 0 H ASP A 11 4.875 -3.508 -10.057 1.00 0.00 H new ATOM 0 HA ASP A 11 6.824 -3.325 -12.346 1.00 0.00 H new ATOM 0 HB2 ASP A 11 7.433 -4.790 -10.128 1.00 0.00 H new ATOM 0 HB3 ASP A 11 6.288 -5.909 -10.842 1.00 0.00 H new ATOM 168 N CYS A 12 4.320 -3.522 -13.168 1.00 0.00 N ATOM 169 CA CYS A 12 3.145 -3.948 -13.984 1.00 0.00 C ATOM 170 C CYS A 12 3.189 -3.304 -15.374 1.00 0.00 C ATOM 171 O CYS A 12 2.164 -3.009 -15.956 1.00 0.00 O ATOM 172 CB CYS A 12 1.923 -3.457 -13.206 1.00 0.00 C ATOM 173 SG CYS A 12 1.711 -4.467 -11.721 1.00 0.00 S ATOM 0 H CYS A 12 4.519 -2.522 -13.182 1.00 0.00 H new ATOM 0 HA CYS A 12 3.127 -5.027 -14.140 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.049 -2.410 -12.932 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.032 -3.518 -13.831 1.00 0.00 H new