USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 87 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 5 THR OG1 : rot 42:sc= -0.695 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0134 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N CYS A 2 4.058 1.494 -0.580 1.00 0.00 N ATOM 12 CA CYS A 2 4.747 2.767 -0.751 1.00 0.00 C ATOM 13 C CYS A 2 5.823 2.663 -1.828 1.00 0.00 C ATOM 14 O CYS A 2 6.138 1.572 -2.303 1.00 0.00 O ATOM 15 CB CYS A 2 5.376 3.211 0.572 1.00 0.00 C ATOM 16 SG CYS A 2 4.169 3.747 1.826 1.00 0.00 S ATOM 0 HA CYS A 2 4.014 3.510 -1.065 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.963 2.387 0.977 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.068 4.030 0.376 1.00 0.00 H new ATOM 21 N PHE A 3 6.384 3.806 -2.209 1.00 0.00 N ATOM 22 CA PHE A 3 7.423 3.845 -3.231 1.00 0.00 C ATOM 23 C PHE A 3 8.420 4.965 -2.950 1.00 0.00 C ATOM 24 O PHE A 3 8.065 6.001 -2.385 1.00 0.00 O ATOM 25 CB PHE A 3 6.801 4.035 -4.615 1.00 0.00 C ATOM 26 CG PHE A 3 5.345 4.403 -4.572 1.00 0.00 C ATOM 27 CD1 PHE A 3 4.373 3.423 -4.450 1.00 0.00 C ATOM 28 CD2 PHE A 3 4.949 5.728 -4.655 1.00 0.00 C ATOM 29 CE1 PHE A 3 3.032 3.758 -4.410 1.00 0.00 C ATOM 30 CE2 PHE A 3 3.610 6.069 -4.615 1.00 0.00 C ATOM 31 CZ PHE A 3 2.651 5.082 -4.494 1.00 0.00 C ATOM 0 H PHE A 3 6.136 4.718 -1.825 1.00 0.00 H new ATOM 0 HA PHE A 3 7.956 2.894 -3.208 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.349 4.813 -5.147 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.918 3.115 -5.187 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.666 2.386 -4.385 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.695 6.503 -4.752 1.00 0.00 H new ATOM 0 HE1 PHE A 3 2.284 2.985 -4.313 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.314 7.106 -4.678 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.604 5.346 -4.465 1.00 0.00 H new ATOM 41 N LEU A 4 9.669 4.751 -3.349 1.00 0.00 N ATOM 42 CA LEU A 4 10.719 5.743 -3.141 1.00 0.00 C ATOM 43 C LEU A 4 10.674 6.819 -4.221 1.00 0.00 C ATOM 44 O LEU A 4 10.763 6.522 -5.413 1.00 0.00 O ATOM 45 CB LEU A 4 12.092 5.067 -3.135 1.00 0.00 C ATOM 46 CG LEU A 4 13.276 5.951 -3.527 1.00 0.00 C ATOM 47 CD1 LEU A 4 13.525 7.012 -2.467 1.00 0.00 C ATOM 48 CD2 LEU A 4 14.524 5.106 -3.742 1.00 0.00 C ATOM 0 H LEU A 4 9.980 3.900 -3.818 1.00 0.00 H new ATOM 0 HA LEU A 4 10.550 6.218 -2.175 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.275 4.670 -2.136 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.059 4.216 -3.815 1.00 0.00 H new ATOM 0 HG LEU A 4 13.035 6.453 -4.464 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.371 7.631 -2.764 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.638 7.636 -2.362 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.745 6.530 -1.514 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.357 5.752 -4.020 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.768 4.576 -2.821 1.00 0.00 H new ATOM 0 HD23 LEU A 4 14.342 4.385 -4.539 1.00 0.00 H new ATOM 60 N THR A 5 10.536 8.071 -3.796 1.00 0.00 N ATOM 61 CA THR A 5 10.480 9.192 -4.726 1.00 0.00 C ATOM 62 C THR A 5 11.766 10.010 -4.678 1.00 0.00 C ATOM 63 O THR A 5 12.519 9.944 -3.707 1.00 0.00 O ATOM 64 CB THR A 5 9.286 10.115 -4.421 1.00 0.00 C ATOM 65 OG1 THR A 5 8.843 9.916 -3.074 1.00 0.00 O ATOM 66 CG2 THR A 5 8.137 9.848 -5.382 1.00 0.00 C ATOM 0 H THR A 5 10.461 8.334 -2.813 1.00 0.00 H new ATOM 0 HA THR A 5 10.358 8.770 -5.724 1.00 0.00 H new ATOM 0 HB THR A 5 9.613 11.147 -4.546 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.620 9.829 -2.483 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.305 10.512 -5.147 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.468 10.029 -6.405 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.814 8.812 -5.284 1.00 0.00 H new ATOM 74 N ARG A 6 12.010 10.782 -5.732 1.00 0.00 N ATOM 75 CA ARG A 6 13.205 11.613 -5.811 1.00 0.00 C ATOM 76 C ARG A 6 13.162 12.726 -4.768 1.00 0.00 C ATOM 77 O ARG A 6 14.150 13.430 -4.554 1.00 0.00 O ATOM 78 CB ARG A 6 13.342 12.215 -7.210 1.00 0.00 C ATOM 79 CG ARG A 6 13.777 11.211 -8.265 1.00 0.00 C ATOM 80 CD ARG A 6 12.655 10.244 -8.610 1.00 0.00 C ATOM 81 NE ARG A 6 12.749 9.003 -7.846 1.00 0.00 N ATOM 82 CZ ARG A 6 13.630 8.044 -8.108 1.00 0.00 C ATOM 83 NH1 ARG A 6 14.489 8.183 -9.108 1.00 0.00 N ATOM 84 NH2 ARG A 6 13.653 6.943 -7.367 1.00 0.00 N ATOM 0 H ARG A 6 11.396 10.849 -6.543 1.00 0.00 H new ATOM 0 HA ARG A 6 14.070 10.982 -5.609 1.00 0.00 H new ATOM 0 HB2 ARG A 6 12.386 12.648 -7.505 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.065 13.030 -7.176 1.00 0.00 H new ATOM 0 HG2 ARG A 6 14.092 11.740 -9.164 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.641 10.653 -7.904 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.694 10.719 -8.414 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.687 10.017 -9.676 1.00 0.00 H new ATOM 0 HE ARG A 6 12.103 8.865 -7.069 1.00 0.00 H new ATOM 0 HH11 ARG A 6 14.475 9.028 -9.679 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.164 7.445 -9.307 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.994 6.833 -6.596 1.00 0.00 H new ATOM 0 HH22 ARG A 6 14.330 6.207 -7.568 1.00 0.00 H new ATOM 98 N LEU A 7 12.011 12.881 -4.123 1.00 0.00 N ATOM 99 CA LEU A 7 11.838 13.909 -3.102 1.00 0.00 C ATOM 100 C LEU A 7 12.661 13.586 -1.859 1.00 0.00 C ATOM 101 O LEU A 7 13.108 14.485 -1.147 1.00 0.00 O ATOM 102 CB LEU A 7 10.361 14.043 -2.730 1.00 0.00 C ATOM 103 CG LEU A 7 9.667 15.328 -3.183 1.00 0.00 C ATOM 104 CD1 LEU A 7 9.606 15.394 -4.702 1.00 0.00 C ATOM 105 CD2 LEU A 7 8.271 15.420 -2.587 1.00 0.00 C ATOM 0 H LEU A 7 11.184 12.308 -4.289 1.00 0.00 H new ATOM 0 HA LEU A 7 12.190 14.856 -3.512 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.822 13.195 -3.153 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.272 13.969 -1.646 1.00 0.00 H new ATOM 0 HG LEU A 7 10.249 16.178 -2.825 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.109 16.315 -5.006 1.00 0.00 H new ATOM 0 HD12 LEU A 7 10.617 15.376 -5.108 1.00 0.00 H new ATOM 0 HD13 LEU A 7 9.048 14.538 -5.081 1.00 0.00 H new ATOM 0 HD21 LEU A 7 7.793 16.341 -2.921 1.00 0.00 H new ATOM 0 HD22 LEU A 7 7.679 14.565 -2.913 1.00 0.00 H new ATOM 0 HD23 LEU A 7 8.339 15.420 -1.499 1.00 0.00 H new ATOM 117 N GLY A 8 12.859 12.296 -1.605 1.00 0.00 N ATOM 118 CA GLY A 8 13.629 11.877 -0.449 1.00 0.00 C ATOM 119 C GLY A 8 12.779 11.175 0.591 1.00 0.00 C ATOM 120 O GLY A 8 13.067 11.239 1.787 1.00 0.00 O ATOM 0 H GLY A 8 12.500 11.534 -2.180 1.00 0.00 H new ATOM 0 HA2 GLY A 8 14.428 11.209 -0.771 1.00 0.00 H new ATOM 0 HA3 GLY A 8 14.104 12.748 0.002 1.00 0.00 H new ATOM 124 N THR A 9 11.725 10.504 0.137 1.00 0.00 N ATOM 125 CA THR A 9 10.828 9.790 1.036 1.00 0.00 C ATOM 126 C THR A 9 10.046 8.713 0.292 1.00 0.00 C ATOM 127 O THR A 9 9.751 8.854 -0.895 1.00 0.00 O ATOM 128 CB THR A 9 9.835 10.749 1.719 1.00 0.00 C ATOM 129 OG1 THR A 9 9.926 12.050 1.128 1.00 0.00 O ATOM 130 CG2 THR A 9 10.113 10.844 3.211 1.00 0.00 C ATOM 0 H THR A 9 11.472 10.440 -0.849 1.00 0.00 H new ATOM 0 HA THR A 9 11.452 9.322 1.798 1.00 0.00 H new ATOM 0 HB THR A 9 8.828 10.355 1.578 1.00 0.00 H new ATOM 0 HG1 THR A 9 9.291 12.654 1.566 1.00 0.00 H new ATOM 0 HG21 THR A 9 9.399 11.527 3.671 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.014 9.857 3.663 1.00 0.00 H new ATOM 0 HG23 THR A 9 11.125 11.216 3.370 1.00 0.00 H new ATOM 138 N TYR A 10 9.714 7.637 0.997 1.00 0.00 N ATOM 139 CA TYR A 10 8.967 6.535 0.402 1.00 0.00 C ATOM 140 C TYR A 10 7.489 6.888 0.265 1.00 0.00 C ATOM 141 O TYR A 10 6.623 6.212 0.819 1.00 0.00 O ATOM 142 CB TYR A 10 9.124 5.270 1.248 1.00 0.00 C ATOM 143 CG TYR A 10 9.405 4.027 0.433 1.00 0.00 C ATOM 144 CD1 TYR A 10 8.644 2.877 0.600 1.00 0.00 C ATOM 145 CD2 TYR A 10 10.431 4.004 -0.503 1.00 0.00 C ATOM 146 CE1 TYR A 10 8.897 1.739 -0.141 1.00 0.00 C ATOM 147 CE2 TYR A 10 10.690 2.871 -1.250 1.00 0.00 C ATOM 148 CZ TYR A 10 9.921 1.741 -1.065 1.00 0.00 C ATOM 149 OH TYR A 10 10.177 0.610 -1.806 1.00 0.00 O ATOM 0 H TYR A 10 9.950 7.504 1.980 1.00 0.00 H new ATOM 0 HA TYR A 10 9.371 6.352 -0.594 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.935 5.418 1.961 1.00 0.00 H new ATOM 0 HB3 TYR A 10 8.214 5.116 1.828 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.841 2.873 1.322 1.00 0.00 H new ATOM 0 HD2 TYR A 10 11.036 4.886 -0.649 1.00 0.00 H new ATOM 0 HE1 TYR A 10 8.296 0.853 0.002 1.00 0.00 H new ATOM 0 HE2 TYR A 10 11.490 2.870 -1.975 1.00 0.00 H new ATOM 0 HH TYR A 10 10.929 0.779 -2.411 1.00 0.00 H new ATOM 159 N VAL A 11 7.209 7.954 -0.479 1.00 0.00 N ATOM 160 CA VAL A 11 5.837 8.399 -0.692 1.00 0.00 C ATOM 161 C VAL A 11 4.955 7.250 -1.166 1.00 0.00 C ATOM 162 O VAL A 11 5.415 6.347 -1.866 1.00 0.00 O ATOM 163 CB VAL A 11 5.771 9.542 -1.722 1.00 0.00 C ATOM 164 CG1 VAL A 11 6.054 9.017 -3.121 1.00 0.00 C ATOM 165 CG2 VAL A 11 4.416 10.231 -1.665 1.00 0.00 C ATOM 0 H VAL A 11 7.914 8.525 -0.944 1.00 0.00 H new ATOM 0 HA VAL A 11 5.469 8.764 0.267 1.00 0.00 H new ATOM 0 HB VAL A 11 6.537 10.277 -1.475 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.003 9.839 -3.835 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.049 8.573 -3.149 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.313 8.262 -3.383 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.386 11.036 -2.399 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.631 9.508 -1.887 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.259 10.643 -0.668 1.00 0.00 H new ATOM 175 N CYS A 12 3.684 7.289 -0.781 1.00 0.00 N ATOM 176 CA CYS A 12 2.735 6.252 -1.167 1.00 0.00 C ATOM 177 C CYS A 12 1.593 6.839 -1.992 1.00 0.00 C ATOM 178 O CYS A 12 1.791 7.775 -2.766 1.00 0.00 O ATOM 179 CB CYS A 12 2.175 5.556 0.076 1.00 0.00 C ATOM 180 SG CYS A 12 3.360 5.428 1.453 1.00 0.00 S ATOM 0 H CYS A 12 3.287 8.029 -0.201 1.00 0.00 H new ATOM 0 HA CYS A 12 3.263 5.521 -1.779 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.294 6.100 0.418 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.845 4.554 -0.199 1.00 0.00 H new