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= -0.0422 USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 1.925 -3.763 -6.827 1.00 0.00 N ATOM 8 CA CYS A 2 0.898 -2.686 -6.683 1.00 0.00 C ATOM 9 C CYS A 2 0.935 -2.082 -5.273 1.00 0.00 C ATOM 10 O CYS A 2 0.031 -2.271 -4.482 1.00 0.00 O ATOM 11 CB CYS A 2 -0.444 -3.376 -6.947 1.00 0.00 C ATOM 12 SG CYS A 2 -0.737 -3.461 -8.734 1.00 0.00 S ATOM 0 HA CYS A 2 1.073 -1.861 -7.373 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.440 -4.379 -6.520 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.250 -2.826 -6.461 1.00 0.00 H new ATOM 17 N ARG A 3 1.971 -1.345 -4.955 1.00 0.00 N ATOM 18 CA ARG A 3 2.059 -0.718 -3.602 1.00 0.00 C ATOM 19 C ARG A 3 1.763 0.776 -3.699 1.00 0.00 C ATOM 20 O ARG A 3 0.798 1.269 -3.148 1.00 0.00 O ATOM 21 CB ARG A 3 3.497 -0.963 -3.137 1.00 0.00 C ATOM 22 CG ARG A 3 3.642 -0.588 -1.661 1.00 0.00 C ATOM 23 CD ARG A 3 4.928 -1.211 -1.106 1.00 0.00 C ATOM 24 NE ARG A 3 5.232 -0.438 0.129 1.00 0.00 N ATOM 25 CZ ARG A 3 6.407 -0.539 0.687 1.00 0.00 C ATOM 26 NH1 ARG A 3 6.971 -1.710 0.819 1.00 0.00 N ATOM 27 NH2 ARG A 3 7.018 0.530 1.116 1.00 0.00 N ATOM 0 H ARG A 3 2.758 -1.151 -5.574 1.00 0.00 H new ATOM 0 HA ARG A 3 1.337 -1.138 -2.902 1.00 0.00 H new ATOM 0 HB2 ARG A 3 3.761 -2.011 -3.282 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.188 -0.374 -3.740 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.672 0.496 -1.550 1.00 0.00 H new ATOM 0 HG3 ARG A 3 2.779 -0.943 -1.097 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.790 -2.269 -0.885 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.743 -1.140 -1.826 1.00 0.00 H new ATOM 0 HE ARG A 3 4.523 0.170 0.539 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.493 -2.547 0.486 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.890 -1.787 1.255 1.00 0.00 H new ATOM 0 HH21 ARG A 3 6.577 1.444 1.015 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.937 0.452 1.552 1.00 0.00 H new ATOM 41 N VAL A 4 2.588 1.491 -4.399 1.00 0.00 N ATOM 42 CA VAL A 4 2.372 2.961 -4.547 1.00 0.00 C ATOM 43 C VAL A 4 2.820 3.434 -5.946 1.00 0.00 C ATOM 44 O VAL A 4 2.915 2.649 -6.871 1.00 0.00 O ATOM 45 CB VAL A 4 3.205 3.586 -3.413 1.00 0.00 C ATOM 46 CG1 VAL A 4 4.666 3.747 -3.838 1.00 0.00 C ATOM 47 CG2 VAL A 4 2.623 4.954 -3.036 1.00 0.00 C ATOM 0 H VAL A 4 3.409 1.124 -4.880 1.00 0.00 H new ATOM 0 HA VAL A 4 1.325 3.253 -4.471 1.00 0.00 H new ATOM 0 HB VAL A 4 3.166 2.922 -2.550 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.236 4.190 -3.021 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.083 2.770 -4.083 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.721 4.395 -4.713 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.215 5.393 -2.233 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.646 5.611 -3.905 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.593 4.831 -2.701 1.00 0.00 H new ATOM 57 N VAL A 5 3.085 4.707 -6.113 1.00 0.00 N ATOM 58 CA VAL A 5 3.510 5.218 -7.448 1.00 0.00 C ATOM 59 C VAL A 5 4.671 6.206 -7.302 1.00 0.00 C ATOM 60 O VAL A 5 5.805 5.911 -7.628 1.00 0.00 O ATOM 61 CB VAL A 5 2.267 5.917 -8.014 1.00 0.00 C ATOM 62 CG1 VAL A 5 2.609 6.595 -9.344 1.00 0.00 C ATOM 63 CG2 VAL A 5 1.163 4.883 -8.247 1.00 0.00 C ATOM 0 H VAL A 5 3.024 5.413 -5.379 1.00 0.00 H new ATOM 0 HA VAL A 5 3.864 4.421 -8.102 1.00 0.00 H new ATOM 0 HB VAL A 5 1.926 6.669 -7.302 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.721 7.089 -9.739 1.00 0.00 H new ATOM 0 HG12 VAL A 5 3.395 7.334 -9.184 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.955 5.846 -10.056 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.279 5.379 -8.649 1.00 0.00 H new ATOM 0 HG22 VAL A 5 1.512 4.132 -8.956 1.00 0.00 H new ATOM 0 HG23 VAL A 5 0.910 4.401 -7.302 1.00 0.00 H new ATOM 73 N ARG A 6 4.390 7.375 -6.809 1.00 0.00 N ATOM 74 CA ARG A 6 5.469 8.397 -6.652 1.00 0.00 C ATOM 75 C ARG A 6 6.334 8.055 -5.444 1.00 0.00 C ATOM 76 O ARG A 6 5.866 7.942 -4.328 1.00 0.00 O ATOM 77 CB ARG A 6 4.747 9.733 -6.456 1.00 0.00 C ATOM 78 CG ARG A 6 3.825 9.659 -5.236 1.00 0.00 C ATOM 79 CD ARG A 6 2.516 10.391 -5.543 1.00 0.00 C ATOM 80 NE ARG A 6 1.638 10.113 -4.375 1.00 0.00 N ATOM 81 CZ ARG A 6 0.750 10.993 -4.001 1.00 0.00 C ATOM 82 NH1 ARG A 6 -0.442 10.981 -4.530 1.00 0.00 N ATOM 83 NH2 ARG A 6 1.056 11.887 -3.102 1.00 0.00 N ATOM 0 H ARG A 6 3.462 7.672 -6.507 1.00 0.00 H new ATOM 0 HA ARG A 6 6.133 8.435 -7.516 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.476 10.533 -6.323 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.166 9.975 -7.346 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.622 8.619 -4.982 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.312 10.109 -4.371 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.682 11.461 -5.667 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.069 10.029 -6.469 1.00 0.00 H new ATOM 0 HE ARG A 6 1.730 9.234 -3.866 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.680 10.284 -5.236 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.136 11.669 -4.238 1.00 0.00 H new ATOM 0 HH21 ARG A 6 1.990 11.898 -2.691 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.362 12.575 -2.810 1.00 0.00 H new ATOM 97 N GLY A 7 7.595 7.844 -5.692 1.00 0.00 N ATOM 98 CA GLY A 7 8.531 7.454 -4.606 1.00 0.00 C ATOM 99 C GLY A 7 8.814 5.960 -4.762 1.00 0.00 C ATOM 100 O GLY A 7 9.895 5.482 -4.485 1.00 0.00 O ATOM 0 H GLY A 7 8.022 7.927 -6.615 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.455 8.029 -4.671 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.094 7.662 -3.629 1.00 0.00 H new ATOM 104 N ASP A 8 7.837 5.226 -5.235 1.00 0.00 N ATOM 105 CA ASP A 8 8.009 3.768 -5.452 1.00 0.00 C ATOM 106 C ASP A 8 7.021 3.317 -6.529 1.00 0.00 C ATOM 107 O ASP A 8 5.901 2.945 -6.243 1.00 0.00 O ATOM 108 CB ASP A 8 7.714 3.109 -4.103 1.00 0.00 C ATOM 109 CG ASP A 8 9.013 2.980 -3.303 1.00 0.00 C ATOM 110 OD1 ASP A 8 9.833 2.158 -3.673 1.00 0.00 O ATOM 111 OD2 ASP A 8 9.164 3.708 -2.336 1.00 0.00 O ATOM 0 H ASP A 8 6.916 5.587 -5.482 1.00 0.00 H new ATOM 0 HA ASP A 8 9.009 3.499 -5.791 1.00 0.00 H new ATOM 0 HB2 ASP A 8 6.989 3.703 -3.547 1.00 0.00 H new ATOM 0 HB3 ASP A 8 7.269 2.126 -4.256 1.00 0.00 H new ATOM 116 N TYR A 9 7.422 3.378 -7.765 1.00 0.00 N ATOM 117 CA TYR A 9 6.503 2.989 -8.880 1.00 0.00 C ATOM 118 C TYR A 9 6.529 1.472 -9.109 1.00 0.00 C ATOM 119 O TYR A 9 7.284 0.970 -9.918 1.00 0.00 O ATOM 120 CB TYR A 9 7.066 3.692 -10.120 1.00 0.00 C ATOM 121 CG TYR A 9 6.819 5.179 -10.038 1.00 0.00 C ATOM 122 CD1 TYR A 9 5.609 5.713 -10.498 1.00 0.00 C ATOM 123 CD2 TYR A 9 7.798 6.024 -9.503 1.00 0.00 C ATOM 124 CE1 TYR A 9 5.379 7.093 -10.423 1.00 0.00 C ATOM 125 CE2 TYR A 9 7.567 7.403 -9.428 1.00 0.00 C ATOM 126 CZ TYR A 9 6.359 7.937 -9.887 1.00 0.00 C ATOM 127 OH TYR A 9 6.133 9.297 -9.810 1.00 0.00 O ATOM 0 H TYR A 9 8.351 3.681 -8.058 1.00 0.00 H new ATOM 0 HA TYR A 9 5.472 3.268 -8.660 1.00 0.00 H new ATOM 0 HB2 TYR A 9 8.136 3.498 -10.202 1.00 0.00 H new ATOM 0 HB3 TYR A 9 6.599 3.288 -11.018 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.853 5.061 -10.911 1.00 0.00 H new ATOM 0 HD2 TYR A 9 8.731 5.613 -9.148 1.00 0.00 H new ATOM 0 HE1 TYR A 9 4.446 7.505 -10.778 1.00 0.00 H new ATOM 0 HE2 TYR A 9 8.323 8.055 -9.015 1.00 0.00 H new ATOM 0 HH TYR A 9 6.913 9.736 -9.412 1.00 0.00 H new ATOM 137 N LEU A 10 5.687 0.747 -8.423 1.00 0.00 N ATOM 138 CA LEU A 10 5.631 -0.734 -8.613 1.00 0.00 C ATOM 139 C LEU A 10 4.223 -1.116 -9.085 1.00 0.00 C ATOM 140 O LEU A 10 3.418 -1.606 -8.319 1.00 0.00 O ATOM 141 CB LEU A 10 5.895 -1.339 -7.228 1.00 0.00 C ATOM 142 CG LEU A 10 7.341 -1.090 -6.772 1.00 0.00 C ATOM 143 CD1 LEU A 10 8.320 -1.450 -7.891 1.00 0.00 C ATOM 144 CD2 LEU A 10 7.515 0.381 -6.390 1.00 0.00 C ATOM 0 H LEU A 10 5.031 1.118 -7.735 1.00 0.00 H new ATOM 0 HA LEU A 10 6.353 -1.088 -9.349 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.204 -0.908 -6.503 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.700 -2.411 -7.255 1.00 0.00 H new ATOM 0 HG LEU A 10 7.550 -1.718 -5.906 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.341 -1.269 -7.554 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.205 -2.502 -8.150 1.00 0.00 H new ATOM 0 HD13 LEU A 10 8.113 -0.836 -8.767 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.542 0.554 -6.067 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.295 1.009 -7.253 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.832 0.629 -5.577 1.00 0.00 H new ATOM 156 N ASP A 11 3.911 -0.879 -10.332 1.00 0.00 N ATOM 157 CA ASP A 11 2.541 -1.207 -10.833 1.00 0.00 C ATOM 158 C ASP A 11 2.489 -2.638 -11.368 1.00 0.00 C ATOM 159 O ASP A 11 3.480 -3.187 -11.807 1.00 0.00 O ATOM 160 CB ASP A 11 2.280 -0.206 -11.960 1.00 0.00 C ATOM 161 CG ASP A 11 0.772 -0.067 -12.176 1.00 0.00 C ATOM 162 OD1 ASP A 11 0.220 -0.877 -12.902 1.00 0.00 O ATOM 163 OD2 ASP A 11 0.194 0.844 -11.606 1.00 0.00 O ATOM 0 H ASP A 11 4.542 -0.474 -11.024 1.00 0.00 H new ATOM 0 HA ASP A 11 1.793 -1.141 -10.043 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.713 0.762 -11.709 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.761 -0.542 -12.879 1.00 0.00 H new ATOM 168 N CYS A 12 1.335 -3.245 -11.322 1.00 0.00 N ATOM 169 CA CYS A 12 1.206 -4.640 -11.820 1.00 0.00 C ATOM 170 C CYS A 12 1.014 -4.641 -13.340 1.00 0.00 C ATOM 171 O CYS A 12 1.116 -5.668 -13.981 1.00 0.00 O ATOM 172 CB CYS A 12 -0.032 -5.206 -11.115 1.00 0.00 C ATOM 173 SG CYS A 12 0.208 -5.150 -9.318 1.00 0.00 S ATOM 0 H CYS A 12 0.475 -2.833 -10.960 1.00 0.00 H new ATOM 0 HA CYS A 12 2.094 -5.237 -11.613 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.915 -4.630 -11.392 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.208 -6.233 -11.436 1.00 0.00 H new