USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -4.530 1.017 -4.474 1.00 0.00 N ATOM 11 CA CYS A 2 -3.376 0.594 -5.253 1.00 0.00 C ATOM 12 C CYS A 2 -2.476 -0.299 -4.406 1.00 0.00 C ATOM 13 O CYS A 2 -2.642 -1.517 -4.385 1.00 0.00 O ATOM 14 CB CYS A 2 -2.617 1.820 -5.765 1.00 0.00 C ATOM 15 SG CYS A 2 -3.333 3.400 -5.200 1.00 0.00 S ATOM 0 HA CYS A 2 -3.710 0.017 -6.115 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.580 1.761 -5.435 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.606 1.803 -6.855 1.00 0.00 H new ATOM 20 N CYS A 3 -1.544 0.306 -3.681 1.00 0.00 N ATOM 21 CA CYS A 3 -0.644 -0.450 -2.818 1.00 0.00 C ATOM 22 C CYS A 3 -1.283 -0.733 -1.469 1.00 0.00 C ATOM 23 O CYS A 3 -0.696 -0.485 -0.422 1.00 0.00 O ATOM 24 CB CYS A 3 0.682 0.283 -2.629 1.00 0.00 C ATOM 25 SG CYS A 3 1.946 -0.106 -3.878 1.00 0.00 S ATOM 0 H CYS A 3 -1.391 1.314 -3.673 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.445 -1.402 -3.310 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.494 1.357 -2.643 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.078 0.042 -1.643 1.00 0.00 H new ATOM 30 N SER A 4 -2.482 -1.274 -1.514 1.00 0.00 N ATOM 31 CA SER A 4 -3.214 -1.622 -0.311 1.00 0.00 C ATOM 32 C SER A 4 -2.719 -2.959 0.233 1.00 0.00 C ATOM 33 O SER A 4 -2.960 -3.310 1.386 1.00 0.00 O ATOM 34 CB SER A 4 -4.706 -1.688 -0.618 1.00 0.00 C ATOM 35 OG SER A 4 -5.174 -0.444 -1.120 1.00 0.00 O ATOM 0 H SER A 4 -2.977 -1.485 -2.381 1.00 0.00 H new ATOM 0 HA SER A 4 -3.046 -0.857 0.447 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.897 -2.475 -1.348 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.256 -1.951 0.285 1.00 0.00 H new ATOM 0 HG SER A 4 -6.133 -0.509 -1.312 1.00 0.00 H new ATOM 41 N THR A 5 -2.033 -3.699 -0.621 1.00 0.00 N ATOM 42 CA THR A 5 -1.502 -4.995 -0.259 1.00 0.00 C ATOM 43 C THR A 5 0.008 -4.912 -0.022 1.00 0.00 C ATOM 44 O THR A 5 0.750 -4.385 -0.854 1.00 0.00 O ATOM 45 CB THR A 5 -1.803 -6.016 -1.376 1.00 0.00 C ATOM 46 OG1 THR A 5 -3.207 -5.993 -1.673 1.00 0.00 O ATOM 47 CG2 THR A 5 -1.392 -7.424 -0.971 1.00 0.00 C ATOM 0 H THR A 5 -1.831 -3.417 -1.580 1.00 0.00 H new ATOM 0 HA THR A 5 -1.980 -5.320 0.665 1.00 0.00 H new ATOM 0 HB THR A 5 -1.226 -5.737 -2.257 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.402 -6.639 -2.384 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.619 -8.117 -1.782 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.322 -7.445 -0.764 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.940 -7.720 -0.077 1.00 0.00 H new ATOM 55 N PRO A 6 0.478 -5.425 1.126 1.00 0.00 N ATOM 56 CA PRO A 6 1.902 -5.418 1.478 1.00 0.00 C ATOM 57 C PRO A 6 2.721 -6.329 0.563 1.00 0.00 C ATOM 58 O PRO A 6 2.166 -7.194 -0.116 1.00 0.00 O ATOM 59 CB PRO A 6 1.920 -5.944 2.918 1.00 0.00 C ATOM 60 CG PRO A 6 0.669 -6.742 3.047 1.00 0.00 C ATOM 61 CD PRO A 6 -0.345 -6.055 2.175 1.00 0.00 C ATOM 0 HA PRO A 6 2.346 -4.428 1.372 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.802 -6.557 3.104 1.00 0.00 H new ATOM 0 HB3 PRO A 6 1.943 -5.126 3.638 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.827 -7.772 2.727 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.333 -6.779 4.083 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -1.059 -6.763 1.755 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.920 -5.316 2.733 1.00 0.00 H new ATOM 69 N PRO A 7 4.051 -6.144 0.513 1.00 0.00 N ATOM 70 CA PRO A 7 4.772 -5.147 1.281 1.00 0.00 C ATOM 71 C PRO A 7 5.145 -3.910 0.467 1.00 0.00 C ATOM 72 O PRO A 7 6.314 -3.686 0.156 1.00 0.00 O ATOM 73 CB PRO A 7 6.024 -5.928 1.677 1.00 0.00 C ATOM 74 CG PRO A 7 6.246 -6.912 0.556 1.00 0.00 C ATOM 75 CD PRO A 7 4.991 -6.921 -0.294 1.00 0.00 C ATOM 0 HA PRO A 7 4.188 -4.746 2.109 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.881 -5.265 1.795 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.884 -6.440 2.629 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.112 -6.625 -0.041 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.448 -7.907 0.953 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.160 -6.466 -1.270 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.630 -7.934 -0.473 1.00 0.00 H new ATOM 83 N CYS A 8 4.158 -3.098 0.136 1.00 0.00 N ATOM 84 CA CYS A 8 4.416 -1.885 -0.623 1.00 0.00 C ATOM 85 C CYS A 8 4.726 -0.742 0.314 1.00 0.00 C ATOM 86 O CYS A 8 4.374 -0.762 1.494 1.00 0.00 O ATOM 87 CB CYS A 8 3.246 -1.506 -1.519 1.00 0.00 C ATOM 88 SG CYS A 8 3.647 -0.243 -2.777 1.00 0.00 S ATOM 0 H CYS A 8 3.179 -3.252 0.377 1.00 0.00 H new ATOM 0 HA CYS A 8 5.275 -2.084 -1.264 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.883 -2.402 -2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.431 -1.137 -0.897 1.00 0.00 H new ATOM 93 N ALA A 9 5.385 0.246 -0.235 1.00 0.00 N ATOM 94 CA ALA A 9 5.770 1.430 0.511 1.00 0.00 C ATOM 95 C ALA A 9 4.601 2.390 0.627 1.00 0.00 C ATOM 96 O ALA A 9 4.390 3.017 1.661 1.00 0.00 O ATOM 97 CB ALA A 9 6.957 2.111 -0.156 1.00 0.00 C ATOM 0 H ALA A 9 5.673 0.258 -1.213 1.00 0.00 H new ATOM 0 HA ALA A 9 6.064 1.127 1.516 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.235 2.998 0.414 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.801 1.421 -0.189 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.686 2.402 -1.171 1.00 0.00 H new ATOM 103 N VAL A 10 3.837 2.494 -0.448 1.00 0.00 N ATOM 104 CA VAL A 10 2.683 3.382 -0.474 1.00 0.00 C ATOM 105 C VAL A 10 1.435 2.648 -0.009 1.00 0.00 C ATOM 106 O VAL A 10 0.439 2.585 -0.728 1.00 0.00 O ATOM 107 CB VAL A 10 2.421 3.964 -1.876 1.00 0.00 C ATOM 108 CG1 VAL A 10 1.686 5.294 -1.776 1.00 0.00 C ATOM 109 CG2 VAL A 10 3.717 4.116 -2.664 1.00 0.00 C ATOM 0 H VAL A 10 3.993 1.976 -1.313 1.00 0.00 H new ATOM 0 HA VAL A 10 2.912 4.206 0.202 1.00 0.00 H new ATOM 0 HB VAL A 10 1.787 3.262 -2.417 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.510 5.689 -2.777 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.731 5.145 -1.272 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.290 6.002 -1.208 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.498 4.529 -3.649 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.390 4.787 -2.131 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.191 3.141 -2.777 1.00 0.00 H new ATOM 119 N LEU A 11 1.496 2.085 1.191 1.00 0.00 N ATOM 120 CA LEU A 11 0.372 1.348 1.754 1.00 0.00 C ATOM 121 C LEU A 11 -0.878 2.227 1.830 1.00 0.00 C ATOM 122 O LEU A 11 -2.007 1.736 1.803 1.00 0.00 O ATOM 123 CB LEU A 11 0.743 0.779 3.132 1.00 0.00 C ATOM 124 CG LEU A 11 1.405 1.759 4.112 1.00 0.00 C ATOM 125 CD1 LEU A 11 0.364 2.587 4.854 1.00 0.00 C ATOM 126 CD2 LEU A 11 2.287 1.007 5.097 1.00 0.00 C ATOM 0 H LEU A 11 2.316 2.125 1.796 1.00 0.00 H new ATOM 0 HA LEU A 11 0.141 0.512 1.094 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.162 0.388 3.597 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.416 -0.066 2.985 1.00 0.00 H new ATOM 0 HG LEU A 11 2.026 2.443 3.535 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.864 3.271 5.540 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.225 3.159 4.137 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.294 1.925 5.417 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.749 1.715 5.785 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.681 0.297 5.660 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.064 0.470 4.553 1.00 0.00 H new ATOM 138 N TYR A 12 -0.663 3.532 1.901 1.00 0.00 N ATOM 139 CA TYR A 12 -1.756 4.488 1.963 1.00 0.00 C ATOM 140 C TYR A 12 -2.071 5.002 0.563 1.00 0.00 C ATOM 141 O TYR A 12 -1.993 6.196 0.284 1.00 0.00 O ATOM 142 CB TYR A 12 -1.402 5.645 2.906 1.00 0.00 C ATOM 143 CG TYR A 12 -2.578 6.525 3.277 1.00 0.00 C ATOM 144 CD1 TYR A 12 -3.782 5.970 3.694 1.00 0.00 C ATOM 145 CD2 TYR A 12 -2.480 7.908 3.217 1.00 0.00 C ATOM 146 CE1 TYR A 12 -4.856 6.768 4.038 1.00 0.00 C ATOM 147 CE2 TYR A 12 -3.549 8.715 3.560 1.00 0.00 C ATOM 148 CZ TYR A 12 -4.734 8.140 3.970 1.00 0.00 C ATOM 149 OH TYR A 12 -5.800 8.940 4.314 1.00 0.00 O ATOM 0 H TYR A 12 0.265 3.954 1.917 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.643 3.993 2.359 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.967 5.236 3.818 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.636 6.261 2.436 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.880 4.896 3.750 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.553 8.361 2.897 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.785 6.320 4.358 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.457 9.790 3.507 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.549 9.882 4.212 1.00 0.00 H new ATOM 159 N CYS A 13 -2.410 4.079 -0.319 1.00 0.00 N ATOM 160 CA CYS A 13 -2.725 4.421 -1.697 1.00 0.00 C ATOM 161 C CYS A 13 -4.137 3.965 -2.046 1.00 0.00 C ATOM 162 O CYS A 13 -4.413 2.763 -2.127 1.00 0.00 O ATOM 163 CB CYS A 13 -1.706 3.780 -2.644 1.00 0.00 C ATOM 164 SG CYS A 13 -1.769 4.390 -4.363 1.00 0.00 S ATOM 0 H CYS A 13 -2.475 3.084 -0.106 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.674 5.504 -1.811 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.705 3.953 -2.249 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.865 2.702 -2.650 1.00 0.00 H new