USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 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 -4:sc= 1.01 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -2.397 4.883 -1.288 1.00 0.00 N ATOM 9 CA CYS A 2 -1.768 3.575 -0.948 1.00 0.00 C ATOM 10 C CYS A 2 -2.256 3.074 0.415 1.00 0.00 C ATOM 11 O CYS A 2 -2.699 1.950 0.548 1.00 0.00 O ATOM 12 CB CYS A 2 -0.265 3.850 -0.910 1.00 0.00 C ATOM 13 SG CYS A 2 0.455 3.521 -2.537 1.00 0.00 S ATOM 0 HA CYS A 2 -2.025 2.803 -1.674 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.082 4.885 -0.623 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.211 3.222 -0.157 1.00 0.00 H new ATOM 18 N CYS A 3 -2.181 3.891 1.430 1.00 0.00 N ATOM 19 CA CYS A 3 -2.644 3.444 2.775 1.00 0.00 C ATOM 20 C CYS A 3 -4.041 2.824 2.679 1.00 0.00 C ATOM 21 O CYS A 3 -4.334 1.833 3.319 1.00 0.00 O ATOM 22 CB CYS A 3 -2.671 4.711 3.632 1.00 0.00 C ATOM 23 SG CYS A 3 -1.077 4.911 4.470 1.00 0.00 S ATOM 0 H CYS A 3 -1.821 4.844 1.387 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.991 2.682 3.201 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.877 5.580 3.008 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.474 4.649 4.366 1.00 0.00 H new ATOM 0 HG CYS A 3 -1.101 5.989 5.196 1.00 0.00 H new ATOM 28 N SER A 4 -4.903 3.395 1.881 1.00 0.00 N ATOM 29 CA SER A 4 -6.278 2.831 1.744 1.00 0.00 C ATOM 30 C SER A 4 -6.361 1.941 0.502 1.00 0.00 C ATOM 31 O SER A 4 -7.430 1.583 0.051 1.00 0.00 O ATOM 32 CB SER A 4 -7.191 4.046 1.597 1.00 0.00 C ATOM 33 OG SER A 4 -8.475 3.618 1.162 1.00 0.00 O ATOM 0 H SER A 4 -4.716 4.225 1.319 1.00 0.00 H new ATOM 0 HA SER A 4 -6.559 2.213 2.596 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.273 4.571 2.549 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.767 4.749 0.880 1.00 0.00 H new ATOM 0 HG SER A 4 -8.459 2.652 0.996 1.00 0.00 H new ATOM 39 N ASP A 5 -5.236 1.584 -0.058 1.00 0.00 N ATOM 40 CA ASP A 5 -5.243 0.718 -1.273 1.00 0.00 C ATOM 41 C ASP A 5 -4.963 -0.736 -0.875 1.00 0.00 C ATOM 42 O ASP A 5 -4.394 -0.994 0.166 1.00 0.00 O ATOM 43 CB ASP A 5 -4.114 1.269 -2.146 1.00 0.00 C ATOM 44 CG ASP A 5 -4.457 1.062 -3.622 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.635 1.026 -3.938 1.00 0.00 O ATOM 46 OD2 ASP A 5 -3.535 0.944 -4.412 1.00 0.00 O ATOM 0 H ASP A 5 -4.311 1.855 0.274 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.201 0.726 -1.794 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.968 2.330 -1.942 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.177 0.766 -1.906 1.00 0.00 H new ATOM 51 N PRO A 6 -5.376 -1.643 -1.719 1.00 0.00 N ATOM 52 CA PRO A 6 -5.168 -3.078 -1.448 1.00 0.00 C ATOM 53 C PRO A 6 -3.775 -3.502 -1.910 1.00 0.00 C ATOM 54 O PRO A 6 -3.212 -4.465 -1.429 1.00 0.00 O ATOM 55 CB PRO A 6 -6.254 -3.753 -2.277 1.00 0.00 C ATOM 56 CG PRO A 6 -6.576 -2.793 -3.387 1.00 0.00 C ATOM 57 CD PRO A 6 -6.064 -1.426 -2.994 1.00 0.00 C ATOM 0 HA PRO A 6 -5.228 -3.337 -0.391 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.907 -4.707 -2.673 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.136 -3.961 -1.671 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.112 -3.119 -4.318 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.652 -2.760 -3.561 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.386 -1.025 -3.747 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.881 -0.712 -2.888 1.00 0.00 H new ATOM 65 N ARG A 7 -3.210 -2.777 -2.836 1.00 0.00 N ATOM 66 CA ARG A 7 -1.844 -3.124 -3.326 1.00 0.00 C ATOM 67 C ARG A 7 -0.796 -2.446 -2.443 1.00 0.00 C ATOM 68 O ARG A 7 0.283 -2.960 -2.229 1.00 0.00 O ATOM 69 CB ARG A 7 -1.783 -2.585 -4.757 1.00 0.00 C ATOM 70 CG ARG A 7 -3.079 -2.932 -5.491 1.00 0.00 C ATOM 71 CD ARG A 7 -2.811 -3.006 -6.995 1.00 0.00 C ATOM 72 NE ARG A 7 -4.027 -3.644 -7.568 1.00 0.00 N ATOM 73 CZ ARG A 7 -4.004 -4.135 -8.778 1.00 0.00 C ATOM 74 NH1 ARG A 7 -2.914 -4.058 -9.497 1.00 0.00 N ATOM 75 NH2 ARG A 7 -5.070 -4.703 -9.273 1.00 0.00 N ATOM 0 H ARG A 7 -3.634 -1.960 -3.275 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.646 -4.195 -3.296 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.639 -1.505 -4.744 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.930 -3.014 -5.282 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.468 -3.885 -5.133 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.840 -2.179 -5.283 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.649 -2.014 -7.417 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.918 -3.593 -7.209 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.882 -3.698 -7.014 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.080 -3.614 -9.113 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.898 -4.442 -10.442 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.922 -4.764 -8.715 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.051 -5.086 -10.218 1.00 0.00 H new ATOM 89 N CYS A 8 -1.117 -1.294 -1.921 1.00 0.00 N ATOM 90 CA CYS A 8 -0.155 -0.572 -1.040 1.00 0.00 C ATOM 91 C CYS A 8 -0.469 -0.876 0.427 1.00 0.00 C ATOM 92 O CYS A 8 -0.198 -0.088 1.312 1.00 0.00 O ATOM 93 CB CYS A 8 -0.401 0.906 -1.325 1.00 0.00 C ATOM 94 SG CYS A 8 0.838 1.538 -2.482 1.00 0.00 S ATOM 0 H CYS A 8 -2.008 -0.820 -2.067 1.00 0.00 H new ATOM 0 HA CYS A 8 0.879 -0.864 -1.225 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.399 1.042 -1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.363 1.474 -0.395 1.00 0.00 H new ATOM 99 N ARG A 9 -1.060 -2.007 0.682 1.00 0.00 N ATOM 100 CA ARG A 9 -1.426 -2.373 2.083 1.00 0.00 C ATOM 101 C ARG A 9 -0.291 -2.051 3.063 1.00 0.00 C ATOM 102 O ARG A 9 -0.519 -1.500 4.121 1.00 0.00 O ATOM 103 CB ARG A 9 -1.694 -3.880 2.044 1.00 0.00 C ATOM 104 CG ARG A 9 -0.487 -4.606 1.449 1.00 0.00 C ATOM 105 CD ARG A 9 -0.963 -5.853 0.696 1.00 0.00 C ATOM 106 NE ARG A 9 -1.842 -6.575 1.660 1.00 0.00 N ATOM 107 CZ ARG A 9 -2.339 -7.743 1.350 1.00 0.00 C ATOM 108 NH1 ARG A 9 -2.077 -8.281 0.188 1.00 0.00 N ATOM 109 NH2 ARG A 9 -3.105 -8.372 2.199 1.00 0.00 N ATOM 0 H ARG A 9 -1.309 -2.701 -0.023 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.291 -1.808 2.430 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.892 -4.249 3.050 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.583 -4.085 1.448 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.053 -3.943 0.773 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.208 -4.888 2.240 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.508 -5.583 -0.209 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.121 -6.474 0.389 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.056 -6.156 2.565 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.483 -7.789 -0.480 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.466 -9.193 -0.051 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.316 -7.952 3.104 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.493 -9.284 1.957 1.00 0.00 H new ATOM 123 N TYR A 10 0.924 -2.392 2.735 1.00 0.00 N ATOM 124 CA TYR A 10 2.048 -2.100 3.676 1.00 0.00 C ATOM 125 C TYR A 10 2.955 -0.999 3.121 1.00 0.00 C ATOM 126 O TYR A 10 3.593 -0.277 3.861 1.00 0.00 O ATOM 127 CB TYR A 10 2.817 -3.417 3.795 1.00 0.00 C ATOM 128 CG TYR A 10 1.890 -4.505 4.286 1.00 0.00 C ATOM 129 CD1 TYR A 10 0.849 -4.195 5.167 1.00 0.00 C ATOM 130 CD2 TYR A 10 2.075 -5.827 3.859 1.00 0.00 C ATOM 131 CE1 TYR A 10 -0.007 -5.205 5.624 1.00 0.00 C ATOM 132 CE2 TYR A 10 1.218 -6.836 4.315 1.00 0.00 C ATOM 133 CZ TYR A 10 0.177 -6.525 5.197 1.00 0.00 C ATOM 134 OH TYR A 10 -0.668 -7.522 5.647 1.00 0.00 O ATOM 0 H TYR A 10 1.189 -2.856 1.866 1.00 0.00 H new ATOM 0 HA TYR A 10 1.686 -1.744 4.641 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.237 -3.693 2.828 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.653 -3.300 4.484 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.705 -3.176 5.495 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.878 -6.067 3.178 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.809 -4.965 6.306 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.360 -7.855 3.986 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.402 -8.379 5.253 1.00 0.00 H new ATOM 144 N ARG A 11 3.025 -0.871 1.828 1.00 0.00 N ATOM 145 CA ARG A 11 3.903 0.179 1.230 1.00 0.00 C ATOM 146 C ARG A 11 3.131 1.486 1.019 1.00 0.00 C ATOM 147 O ARG A 11 2.749 1.815 -0.086 1.00 0.00 O ATOM 148 CB ARG A 11 4.347 -0.396 -0.115 1.00 0.00 C ATOM 149 CG ARG A 11 5.094 -1.710 0.112 1.00 0.00 C ATOM 150 CD ARG A 11 4.330 -2.850 -0.562 1.00 0.00 C ATOM 151 NE ARG A 11 5.212 -4.040 -0.422 1.00 0.00 N ATOM 152 CZ ARG A 11 5.042 -5.076 -1.200 1.00 0.00 C ATOM 153 NH1 ARG A 11 4.094 -5.075 -2.097 1.00 0.00 N ATOM 154 NH2 ARG A 11 5.823 -6.114 -1.078 1.00 0.00 N ATOM 0 H ARG A 11 2.515 -1.445 1.157 1.00 0.00 H new ATOM 0 HA ARG A 11 4.746 0.417 1.879 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.480 -0.564 -0.754 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.991 0.316 -0.632 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.103 -1.643 -0.295 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.193 -1.905 1.180 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.365 -3.016 -0.083 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.132 -2.627 -1.610 1.00 0.00 H new ATOM 0 HE ARG A 11 5.950 -4.047 0.282 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.483 -4.264 -2.192 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.964 -5.885 -2.703 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.564 -6.115 -0.377 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.693 -6.924 -1.684 1.00 0.00 H new