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 -1.976 6.556 -1.404 1.00 0.00 N ATOM 9 CA CYS A 2 -1.570 5.122 -1.400 1.00 0.00 C ATOM 10 C CYS A 2 -1.746 4.526 0.000 1.00 0.00 C ATOM 11 O CYS A 2 -2.151 3.391 0.155 1.00 0.00 O ATOM 12 CB CYS A 2 -0.096 5.132 -1.800 1.00 0.00 C ATOM 13 SG CYS A 2 0.515 3.433 -1.895 1.00 0.00 S ATOM 0 HA CYS A 2 -2.173 4.517 -2.078 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.027 5.628 -2.763 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.485 5.699 -1.073 1.00 0.00 H new ATOM 18 N CYS A 3 -1.447 5.283 1.020 1.00 0.00 N ATOM 19 CA CYS A 3 -1.599 4.756 2.407 1.00 0.00 C ATOM 20 C CYS A 3 -3.081 4.668 2.783 1.00 0.00 C ATOM 21 O CYS A 3 -3.455 3.998 3.724 1.00 0.00 O ATOM 22 CB CYS A 3 -0.879 5.766 3.299 1.00 0.00 C ATOM 23 SG CYS A 3 0.867 5.309 3.438 1.00 0.00 S ATOM 0 H CYS A 3 -1.105 6.242 0.954 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.186 3.753 2.512 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.972 6.768 2.881 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.340 5.789 4.286 1.00 0.00 H new ATOM 0 HG CYS A 3 1.482 6.169 4.195 1.00 0.00 H new ATOM 28 N SER A 4 -3.926 5.342 2.053 1.00 0.00 N ATOM 29 CA SER A 4 -5.381 5.299 2.368 1.00 0.00 C ATOM 30 C SER A 4 -5.981 3.959 1.938 1.00 0.00 C ATOM 31 O SER A 4 -7.139 3.681 2.179 1.00 0.00 O ATOM 32 CB SER A 4 -5.984 6.436 1.555 1.00 0.00 C ATOM 33 OG SER A 4 -6.933 7.135 2.352 1.00 0.00 O ATOM 0 H SER A 4 -3.672 5.920 1.252 1.00 0.00 H new ATOM 0 HA SER A 4 -5.577 5.403 3.435 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.200 7.116 1.223 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.464 6.042 0.659 1.00 0.00 H new ATOM 0 HG SER A 4 -7.321 7.869 1.831 1.00 0.00 H new ATOM 39 N ASP A 5 -5.204 3.131 1.299 1.00 0.00 N ATOM 40 CA ASP A 5 -5.727 1.811 0.849 1.00 0.00 C ATOM 41 C ASP A 5 -4.983 0.678 1.558 1.00 0.00 C ATOM 42 O ASP A 5 -3.899 0.864 2.078 1.00 0.00 O ATOM 43 CB ASP A 5 -5.457 1.770 -0.655 1.00 0.00 C ATOM 44 CG ASP A 5 -6.041 3.020 -1.317 1.00 0.00 C ATOM 45 OD1 ASP A 5 -7.245 3.055 -1.514 1.00 0.00 O ATOM 46 OD2 ASP A 5 -5.274 3.922 -1.615 1.00 0.00 O ATOM 0 H ASP A 5 -4.227 3.311 1.068 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.786 1.687 1.077 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.384 1.716 -0.841 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.901 0.875 -1.090 1.00 0.00 H new ATOM 51 N VAL A 6 -5.555 -0.492 1.584 1.00 0.00 N ATOM 52 CA VAL A 6 -4.884 -1.639 2.259 1.00 0.00 C ATOM 53 C VAL A 6 -3.998 -2.392 1.262 1.00 0.00 C ATOM 54 O VAL A 6 -3.230 -3.259 1.630 1.00 0.00 O ATOM 55 CB VAL A 6 -6.028 -2.533 2.740 1.00 0.00 C ATOM 56 CG1 VAL A 6 -6.673 -3.232 1.541 1.00 0.00 C ATOM 57 CG2 VAL A 6 -5.485 -3.585 3.709 1.00 0.00 C ATOM 0 H VAL A 6 -6.461 -0.705 1.166 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.240 -1.321 3.079 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.773 -1.921 3.248 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.488 -3.868 1.886 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.064 -2.484 0.851 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.927 -3.842 1.031 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.302 -4.221 4.051 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.737 -4.195 3.202 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.028 -3.089 4.566 1.00 0.00 H new ATOM 67 N ARG A 7 -4.103 -2.070 0.001 1.00 0.00 N ATOM 68 CA ARG A 7 -3.273 -2.772 -1.018 1.00 0.00 C ATOM 69 C ARG A 7 -2.092 -1.898 -1.449 1.00 0.00 C ATOM 70 O ARG A 7 -1.019 -2.391 -1.738 1.00 0.00 O ATOM 71 CB ARG A 7 -4.219 -3.013 -2.194 1.00 0.00 C ATOM 72 CG ARG A 7 -5.413 -3.846 -1.721 1.00 0.00 C ATOM 73 CD ARG A 7 -5.970 -4.650 -2.898 1.00 0.00 C ATOM 74 NE ARG A 7 -6.829 -3.691 -3.645 1.00 0.00 N ATOM 75 CZ ARG A 7 -8.028 -3.405 -3.208 1.00 0.00 C ATOM 76 NH1 ARG A 7 -8.476 -3.952 -2.109 1.00 0.00 N ATOM 77 NH2 ARG A 7 -8.779 -2.567 -3.868 1.00 0.00 N ATOM 0 H ARG A 7 -4.727 -1.352 -0.367 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.849 -3.699 -0.633 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.563 -2.062 -2.600 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.695 -3.531 -2.997 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.107 -4.518 -0.920 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.186 -3.195 -1.313 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.168 -5.035 -3.528 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.545 -5.509 -2.553 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.482 -3.256 -4.500 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.890 -4.605 -1.589 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.412 -3.726 -1.772 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.431 -2.135 -4.724 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.714 -2.343 -3.528 1.00 0.00 H new ATOM 91 N CYS A 8 -2.274 -0.607 -1.496 1.00 0.00 N ATOM 92 CA CYS A 8 -1.152 0.285 -1.907 1.00 0.00 C ATOM 93 C CYS A 8 -0.242 0.562 -0.707 1.00 0.00 C ATOM 94 O CYS A 8 0.904 0.937 -0.854 1.00 0.00 O ATOM 95 CB CYS A 8 -1.823 1.574 -2.387 1.00 0.00 C ATOM 96 SG CYS A 8 -0.630 2.568 -3.317 1.00 0.00 S ATOM 0 H CYS A 8 -3.148 -0.132 -1.269 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.530 -0.158 -2.685 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.682 1.337 -3.015 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.198 2.140 -1.534 1.00 0.00 H new ATOM 101 N ARG A 9 -0.748 0.366 0.480 1.00 0.00 N ATOM 102 CA ARG A 9 0.076 0.605 1.704 1.00 0.00 C ATOM 103 C ARG A 9 1.451 -0.061 1.575 1.00 0.00 C ATOM 104 O ARG A 9 2.389 0.298 2.260 1.00 0.00 O ATOM 105 CB ARG A 9 -0.717 -0.041 2.843 1.00 0.00 C ATOM 106 CG ARG A 9 -1.095 -1.478 2.465 1.00 0.00 C ATOM 107 CD ARG A 9 0.003 -2.439 2.928 1.00 0.00 C ATOM 108 NE ARG A 9 -0.384 -2.822 4.316 1.00 0.00 N ATOM 109 CZ ARG A 9 -1.358 -3.673 4.514 1.00 0.00 C ATOM 110 NH1 ARG A 9 -1.982 -4.199 3.495 1.00 0.00 N ATOM 111 NH2 ARG A 9 -1.705 -3.997 5.729 1.00 0.00 N ATOM 0 H ARG A 9 -1.701 0.049 0.658 1.00 0.00 H new ATOM 0 HA ARG A 9 0.256 1.667 1.870 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.124 -0.040 3.757 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.617 0.540 3.047 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.045 -1.747 2.926 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.230 -1.557 1.386 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.063 -3.313 2.279 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.982 -1.960 2.909 1.00 0.00 H new ATOM 0 HE ARG A 9 0.111 -2.420 5.112 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.710 -3.947 2.545 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.741 -4.862 3.649 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.217 -3.587 6.525 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.464 -4.660 5.883 1.00 0.00 H new ATOM 125 N TYR A 10 1.573 -1.032 0.714 1.00 0.00 N ATOM 126 CA TYR A 10 2.881 -1.730 0.543 1.00 0.00 C ATOM 127 C TYR A 10 4.053 -0.742 0.608 1.00 0.00 C ATOM 128 O TYR A 10 4.647 -0.535 1.648 1.00 0.00 O ATOM 129 CB TYR A 10 2.800 -2.367 -0.842 1.00 0.00 C ATOM 130 CG TYR A 10 2.231 -3.758 -0.731 1.00 0.00 C ATOM 131 CD1 TYR A 10 0.923 -3.942 -0.270 1.00 0.00 C ATOM 132 CD2 TYR A 10 3.009 -4.864 -1.091 1.00 0.00 C ATOM 133 CE1 TYR A 10 0.392 -5.231 -0.169 1.00 0.00 C ATOM 134 CE2 TYR A 10 2.478 -6.153 -0.990 1.00 0.00 C ATOM 135 CZ TYR A 10 1.169 -6.338 -0.528 1.00 0.00 C ATOM 136 OH TYR A 10 0.646 -7.609 -0.430 1.00 0.00 O ATOM 0 H TYR A 10 0.820 -1.375 0.118 1.00 0.00 H new ATOM 0 HA TYR A 10 3.055 -2.461 1.333 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.174 -1.759 -1.496 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.791 -2.405 -1.294 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.323 -3.088 0.008 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.019 -4.722 -1.447 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.618 -5.373 0.186 1.00 0.00 H new ATOM 0 HE2 TYR A 10 3.078 -7.007 -1.268 1.00 0.00 H new ATOM 0 HH TYR A 10 1.317 -8.262 -0.720 1.00 0.00 H new ATOM 146 N ARG A 11 4.402 -0.145 -0.501 1.00 0.00 N ATOM 147 CA ARG A 11 5.549 0.812 -0.510 1.00 0.00 C ATOM 148 C ARG A 11 5.187 2.119 0.207 1.00 0.00 C ATOM 149 O ARG A 11 5.986 3.031 0.286 1.00 0.00 O ATOM 150 CB ARG A 11 5.835 1.067 -1.994 1.00 0.00 C ATOM 151 CG ARG A 11 4.879 2.134 -2.540 1.00 0.00 C ATOM 152 CD ARG A 11 4.449 1.754 -3.958 1.00 0.00 C ATOM 153 NE ARG A 11 3.287 0.840 -3.775 1.00 0.00 N ATOM 154 CZ ARG A 11 2.724 0.278 -4.811 1.00 0.00 C ATOM 155 NH1 ARG A 11 3.174 0.521 -6.013 1.00 0.00 N ATOM 156 NH2 ARG A 11 1.710 -0.524 -4.644 1.00 0.00 N ATOM 0 H ARG A 11 3.942 -0.278 -1.402 1.00 0.00 H new ATOM 0 HA ARG A 11 6.416 0.411 0.015 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.867 1.393 -2.122 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.720 0.142 -2.559 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.005 2.220 -1.894 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.368 3.108 -2.545 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.171 2.635 -4.536 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.258 1.261 -4.497 1.00 0.00 H new ATOM 0 HE ARG A 11 2.930 0.653 -2.838 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.966 1.150 -6.143 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.733 0.081 -6.821 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.357 -0.712 -3.705 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.269 -0.964 -5.452 1.00 0.00 H new