USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 78 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -2.564 5.926 -1.849 1.00 0.00 N ATOM 9 CA CYS A 2 -2.153 4.501 -1.702 1.00 0.00 C ATOM 10 C CYS A 2 -1.948 4.165 -0.223 1.00 0.00 C ATOM 11 O CYS A 2 -2.291 3.093 0.234 1.00 0.00 O ATOM 12 CB CYS A 2 -0.834 4.388 -2.466 1.00 0.00 C ATOM 13 SG CYS A 2 -1.147 3.727 -4.122 1.00 0.00 S ATOM 0 HA CYS A 2 -2.904 3.811 -2.085 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.359 5.366 -2.538 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.145 3.737 -1.928 1.00 0.00 H new ATOM 18 N CYS A 3 -1.390 5.076 0.526 1.00 0.00 N ATOM 19 CA CYS A 3 -1.159 4.812 1.975 1.00 0.00 C ATOM 20 C CYS A 3 -2.481 4.499 2.678 1.00 0.00 C ATOM 21 O CYS A 3 -2.531 3.721 3.610 1.00 0.00 O ATOM 22 CB CYS A 3 -0.556 6.105 2.522 1.00 0.00 C ATOM 23 SG CYS A 3 1.241 6.079 2.298 1.00 0.00 S ATOM 0 H CYS A 3 -1.084 5.992 0.198 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.505 3.955 2.137 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.985 6.965 2.007 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.799 6.213 3.579 1.00 0.00 H new ATOM 0 HG CYS A 3 1.752 7.181 2.762 1.00 0.00 H new ATOM 28 N SER A 4 -3.550 5.101 2.243 1.00 0.00 N ATOM 29 CA SER A 4 -4.867 4.840 2.889 1.00 0.00 C ATOM 30 C SER A 4 -5.498 3.569 2.315 1.00 0.00 C ATOM 31 O SER A 4 -6.378 2.978 2.909 1.00 0.00 O ATOM 32 CB SER A 4 -5.711 6.061 2.553 1.00 0.00 C ATOM 33 OG SER A 4 -6.409 6.486 3.716 1.00 0.00 O ATOM 0 H SER A 4 -3.570 5.763 1.468 1.00 0.00 H new ATOM 0 HA SER A 4 -4.780 4.686 3.965 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.076 6.865 2.182 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.418 5.821 1.758 1.00 0.00 H new ATOM 0 HG SER A 4 -6.952 7.273 3.502 1.00 0.00 H new ATOM 39 N ASP A 5 -5.052 3.142 1.167 1.00 0.00 N ATOM 40 CA ASP A 5 -5.625 1.907 0.557 1.00 0.00 C ATOM 41 C ASP A 5 -5.115 0.668 1.299 1.00 0.00 C ATOM 42 O ASP A 5 -3.992 0.628 1.761 1.00 0.00 O ATOM 43 CB ASP A 5 -5.127 1.914 -0.888 1.00 0.00 C ATOM 44 CG ASP A 5 -5.832 3.031 -1.660 1.00 0.00 C ATOM 45 OD1 ASP A 5 -6.935 3.384 -1.278 1.00 0.00 O ATOM 46 OD2 ASP A 5 -5.255 3.517 -2.619 1.00 0.00 O ATOM 0 H ASP A 5 -4.316 3.593 0.624 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.713 1.883 0.611 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.048 2.065 -0.912 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.325 0.951 -1.358 1.00 0.00 H new ATOM 51 N VAL A 6 -5.933 -0.342 1.416 1.00 0.00 N ATOM 52 CA VAL A 6 -5.501 -1.576 2.129 1.00 0.00 C ATOM 53 C VAL A 6 -4.684 -2.472 1.194 1.00 0.00 C ATOM 54 O VAL A 6 -4.349 -3.592 1.526 1.00 0.00 O ATOM 55 CB VAL A 6 -6.805 -2.263 2.533 1.00 0.00 C ATOM 56 CG1 VAL A 6 -7.727 -1.248 3.209 1.00 0.00 C ATOM 57 CG2 VAL A 6 -7.493 -2.822 1.285 1.00 0.00 C ATOM 0 H VAL A 6 -6.884 -0.365 1.048 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.866 -1.361 2.988 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.588 -3.076 3.226 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.657 -1.737 3.497 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.238 -0.847 4.096 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -7.944 -0.435 2.516 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.423 -3.312 1.571 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.710 -2.008 0.594 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.836 -3.544 0.800 1.00 0.00 H new ATOM 67 N ARG A 7 -4.363 -1.989 0.026 1.00 0.00 N ATOM 68 CA ARG A 7 -3.571 -2.816 -0.933 1.00 0.00 C ATOM 69 C ARG A 7 -2.355 -2.034 -1.443 1.00 0.00 C ATOM 70 O ARG A 7 -1.410 -2.605 -1.953 1.00 0.00 O ATOM 71 CB ARG A 7 -4.532 -3.124 -2.083 1.00 0.00 C ATOM 72 CG ARG A 7 -5.333 -1.868 -2.437 1.00 0.00 C ATOM 73 CD ARG A 7 -6.341 -2.180 -3.549 1.00 0.00 C ATOM 74 NE ARG A 7 -5.599 -3.025 -4.532 1.00 0.00 N ATOM 75 CZ ARG A 7 -5.604 -4.330 -4.432 1.00 0.00 C ATOM 76 NH1 ARG A 7 -6.225 -4.923 -3.446 1.00 0.00 N ATOM 77 NH2 ARG A 7 -4.976 -5.048 -5.325 1.00 0.00 N ATOM 0 H ARG A 7 -4.614 -1.058 -0.308 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.187 -3.724 -0.468 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.974 -3.468 -2.954 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.208 -3.930 -1.799 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.856 -1.501 -1.554 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.658 -1.076 -2.760 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.210 -2.707 -3.155 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.707 -1.265 -4.015 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.082 -2.580 -5.290 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.713 -4.368 -2.743 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.221 -5.941 -3.380 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.486 -4.591 -6.094 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.976 -6.065 -5.253 1.00 0.00 H new ATOM 91 N CYS A 8 -2.370 -0.735 -1.316 1.00 0.00 N ATOM 92 CA CYS A 8 -1.216 0.077 -1.801 1.00 0.00 C ATOM 93 C CYS A 8 -0.377 0.568 -0.617 1.00 0.00 C ATOM 94 O CYS A 8 0.633 1.222 -0.787 1.00 0.00 O ATOM 95 CB CYS A 8 -1.853 1.259 -2.530 1.00 0.00 C ATOM 96 SG CYS A 8 -0.813 1.744 -3.929 1.00 0.00 S ATOM 0 H CYS A 8 -3.131 -0.200 -0.897 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.548 -0.494 -2.446 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.849 0.988 -2.881 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.974 2.099 -1.846 1.00 0.00 H new ATOM 101 N ARG A 9 -0.792 0.260 0.579 1.00 0.00 N ATOM 102 CA ARG A 9 -0.028 0.709 1.781 1.00 0.00 C ATOM 103 C ARG A 9 1.437 0.269 1.696 1.00 0.00 C ATOM 104 O ARG A 9 2.309 0.861 2.301 1.00 0.00 O ATOM 105 CB ARG A 9 -0.713 0.026 2.967 1.00 0.00 C ATOM 106 CG ARG A 9 -1.017 -1.436 2.618 1.00 0.00 C ATOM 107 CD ARG A 9 -0.325 -2.369 3.620 1.00 0.00 C ATOM 108 NE ARG A 9 -0.823 -1.944 4.963 1.00 0.00 N ATOM 109 CZ ARG A 9 -0.076 -1.230 5.773 1.00 0.00 C ATOM 110 NH1 ARG A 9 1.119 -0.830 5.420 1.00 0.00 N ATOM 111 NH2 ARG A 9 -0.537 -0.905 6.950 1.00 0.00 N ATOM 0 H ARG A 9 -1.630 -0.285 0.779 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.025 1.795 1.871 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.071 0.074 3.847 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.636 0.550 3.217 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.094 -1.606 2.634 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.674 -1.656 1.607 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.571 -3.412 3.421 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.759 -2.280 3.556 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.762 -2.214 5.256 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.487 -1.072 4.500 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.683 -0.276 6.065 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.470 -1.205 7.233 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.035 -0.351 7.587 1.00 0.00 H new ATOM 125 N TYR A 10 1.716 -0.774 0.964 1.00 0.00 N ATOM 126 CA TYR A 10 3.124 -1.258 0.861 1.00 0.00 C ATOM 127 C TYR A 10 4.032 -0.187 0.240 1.00 0.00 C ATOM 128 O TYR A 10 4.495 0.710 0.917 1.00 0.00 O ATOM 129 CB TYR A 10 3.050 -2.497 -0.031 1.00 0.00 C ATOM 130 CG TYR A 10 2.835 -3.719 0.824 1.00 0.00 C ATOM 131 CD1 TYR A 10 1.541 -4.080 1.214 1.00 0.00 C ATOM 132 CD2 TYR A 10 3.930 -4.490 1.228 1.00 0.00 C ATOM 133 CE1 TYR A 10 1.343 -5.214 2.008 1.00 0.00 C ATOM 134 CE2 TYR A 10 3.732 -5.625 2.021 1.00 0.00 C ATOM 135 CZ TYR A 10 2.437 -5.988 2.412 1.00 0.00 C ATOM 136 OH TYR A 10 2.241 -7.106 3.195 1.00 0.00 O ATOM 0 H TYR A 10 1.032 -1.312 0.433 1.00 0.00 H new ATOM 0 HA TYR A 10 3.550 -1.483 1.839 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.236 -2.394 -0.748 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.970 -2.600 -0.606 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.696 -3.484 0.902 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.929 -4.209 0.928 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.344 -5.493 2.310 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.577 -6.221 2.332 1.00 0.00 H new ATOM 0 HH TYR A 10 3.105 -7.528 3.384 1.00 0.00 H new ATOM 146 N ARG A 11 4.306 -0.278 -1.034 1.00 0.00 N ATOM 147 CA ARG A 11 5.200 0.731 -1.678 1.00 0.00 C ATOM 148 C ARG A 11 4.495 2.085 -1.804 1.00 0.00 C ATOM 149 O ARG A 11 4.281 2.587 -2.889 1.00 0.00 O ATOM 150 CB ARG A 11 5.514 0.156 -3.061 1.00 0.00 C ATOM 151 CG ARG A 11 4.270 0.246 -3.948 1.00 0.00 C ATOM 152 CD ARG A 11 4.243 -0.943 -4.913 1.00 0.00 C ATOM 153 NE ARG A 11 3.381 -1.957 -4.246 1.00 0.00 N ATOM 154 CZ ARG A 11 3.145 -3.103 -4.828 1.00 0.00 C ATOM 155 NH1 ARG A 11 3.669 -3.368 -5.994 1.00 0.00 N ATOM 156 NH2 ARG A 11 2.385 -3.987 -4.241 1.00 0.00 N ATOM 0 H ARG A 11 3.951 -1.005 -1.656 1.00 0.00 H new ATOM 0 HA ARG A 11 6.102 0.908 -1.092 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.338 0.705 -3.516 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.834 -0.882 -2.970 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.371 0.248 -3.332 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.276 1.182 -4.507 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.837 -0.656 -5.883 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.246 -1.332 -5.090 1.00 0.00 H new ATOM 0 HE ARG A 11 2.974 -1.757 -3.333 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.265 -2.679 -6.454 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.483 -4.264 -6.445 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.976 -3.783 -3.329 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.200 -4.882 -4.694 1.00 0.00 H new