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 -4.269 0.996 -4.517 1.00 0.00 N ATOM 11 CA CYS A 2 -3.329 0.270 -5.345 1.00 0.00 C ATOM 12 C CYS A 2 -2.445 -0.606 -4.471 1.00 0.00 C ATOM 13 O CYS A 2 -2.618 -1.822 -4.410 1.00 0.00 O ATOM 14 CB CYS A 2 -2.495 1.247 -6.187 1.00 0.00 C ATOM 15 SG CYS A 2 -1.519 2.484 -5.250 1.00 0.00 S ATOM 0 HA CYS A 2 -3.875 -0.375 -6.033 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.811 0.668 -6.808 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.166 1.778 -6.862 1.00 0.00 H new ATOM 20 N CYS A 3 -1.523 0.024 -3.768 1.00 0.00 N ATOM 21 CA CYS A 3 -0.625 -0.684 -2.869 1.00 0.00 C ATOM 22 C CYS A 3 -1.277 -0.924 -1.521 1.00 0.00 C ATOM 23 O CYS A 3 -0.687 -0.681 -0.474 1.00 0.00 O ATOM 24 CB CYS A 3 0.683 0.083 -2.688 1.00 0.00 C ATOM 25 SG CYS A 3 1.932 -0.241 -3.971 1.00 0.00 S ATOM 0 H CYS A 3 -1.374 1.033 -3.801 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.403 -1.650 -3.322 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.464 1.151 -2.673 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.106 -0.169 -1.715 1.00 0.00 H new ATOM 30 N SER A 4 -2.491 -1.428 -1.566 1.00 0.00 N ATOM 31 CA SER A 4 -3.239 -1.735 -0.362 1.00 0.00 C ATOM 32 C SER A 4 -2.728 -3.038 0.245 1.00 0.00 C ATOM 33 O SER A 4 -2.968 -3.338 1.412 1.00 0.00 O ATOM 34 CB SER A 4 -4.728 -1.826 -0.686 1.00 0.00 C ATOM 35 OG SER A 4 -5.222 -0.571 -1.131 1.00 0.00 O ATOM 0 H SER A 4 -2.987 -1.636 -2.432 1.00 0.00 H new ATOM 0 HA SER A 4 -3.098 -0.939 0.369 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.893 -2.581 -1.455 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.279 -2.147 0.198 1.00 0.00 H new ATOM 0 HG SER A 4 -6.177 -0.649 -1.335 1.00 0.00 H new ATOM 41 N THR A 5 -2.014 -3.799 -0.566 1.00 0.00 N ATOM 42 CA THR A 5 -1.450 -5.061 -0.141 1.00 0.00 C ATOM 43 C THR A 5 0.057 -4.918 0.095 1.00 0.00 C ATOM 44 O THR A 5 0.786 -4.427 -0.770 1.00 0.00 O ATOM 45 CB THR A 5 -1.717 -6.146 -1.202 1.00 0.00 C ATOM 46 OG1 THR A 5 -3.123 -6.213 -1.469 1.00 0.00 O ATOM 47 CG2 THR A 5 -1.221 -7.511 -0.740 1.00 0.00 C ATOM 0 H THR A 5 -1.811 -3.557 -1.536 1.00 0.00 H new ATOM 0 HA THR A 5 -1.925 -5.357 0.795 1.00 0.00 H new ATOM 0 HB THR A 5 -1.174 -5.878 -2.108 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.295 -6.901 -2.145 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.425 -8.253 -1.512 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.148 -7.465 -0.556 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.735 -7.793 0.179 1.00 0.00 H new ATOM 55 N PRO A 6 0.536 -5.334 1.277 1.00 0.00 N ATOM 56 CA PRO A 6 1.956 -5.259 1.636 1.00 0.00 C ATOM 57 C PRO A 6 2.804 -6.220 0.799 1.00 0.00 C ATOM 58 O PRO A 6 2.272 -7.139 0.175 1.00 0.00 O ATOM 59 CB PRO A 6 1.984 -5.673 3.118 1.00 0.00 C ATOM 60 CG PRO A 6 0.565 -5.619 3.575 1.00 0.00 C ATOM 61 CD PRO A 6 -0.266 -5.912 2.363 1.00 0.00 C ATOM 0 HA PRO A 6 2.370 -4.267 1.457 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.397 -6.675 3.238 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.610 -4.998 3.702 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.380 -6.350 4.362 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.324 -4.639 3.987 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.421 -6.982 2.227 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -1.252 -5.453 2.427 1.00 0.00 H new ATOM 69 N PRO A 7 4.133 -6.021 0.757 1.00 0.00 N ATOM 70 CA PRO A 7 4.834 -4.964 1.463 1.00 0.00 C ATOM 71 C PRO A 7 5.205 -3.785 0.564 1.00 0.00 C ATOM 72 O PRO A 7 6.374 -3.580 0.241 1.00 0.00 O ATOM 73 CB PRO A 7 6.091 -5.700 1.928 1.00 0.00 C ATOM 74 CG PRO A 7 6.332 -6.768 0.891 1.00 0.00 C ATOM 75 CD PRO A 7 5.093 -6.841 0.019 1.00 0.00 C ATOM 0 HA PRO A 7 4.236 -4.514 2.255 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.941 -5.021 1.999 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.948 -6.136 2.917 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.210 -6.529 0.291 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.523 -7.730 1.367 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.277 -6.448 -0.981 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.742 -7.866 -0.101 1.00 0.00 H new ATOM 83 N CYS A 8 4.214 -3.006 0.174 1.00 0.00 N ATOM 84 CA CYS A 8 4.466 -1.848 -0.670 1.00 0.00 C ATOM 85 C CYS A 8 4.772 -0.636 0.183 1.00 0.00 C ATOM 86 O CYS A 8 4.463 -0.594 1.374 1.00 0.00 O ATOM 87 CB CYS A 8 3.287 -1.542 -1.587 1.00 0.00 C ATOM 88 SG CYS A 8 3.660 -0.340 -2.911 1.00 0.00 S ATOM 0 H CYS A 8 3.235 -3.149 0.424 1.00 0.00 H new ATOM 0 HA CYS A 8 5.326 -2.086 -1.296 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.944 -2.471 -2.042 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.463 -1.159 -0.985 1.00 0.00 H new ATOM 93 N ALA A 9 5.378 0.342 -0.448 1.00 0.00 N ATOM 94 CA ALA A 9 5.748 1.581 0.213 1.00 0.00 C ATOM 95 C ALA A 9 4.543 2.496 0.344 1.00 0.00 C ATOM 96 O ALA A 9 4.395 3.221 1.326 1.00 0.00 O ATOM 97 CB ALA A 9 6.865 2.275 -0.552 1.00 0.00 C ATOM 0 H ALA A 9 5.631 0.305 -1.436 1.00 0.00 H new ATOM 0 HA ALA A 9 6.109 1.345 1.214 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.132 3.202 -0.045 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.736 1.622 -0.596 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.528 2.499 -1.564 1.00 0.00 H new ATOM 103 N VAL A 10 3.676 2.451 -0.653 1.00 0.00 N ATOM 104 CA VAL A 10 2.477 3.279 -0.650 1.00 0.00 C ATOM 105 C VAL A 10 1.288 2.487 -0.131 1.00 0.00 C ATOM 106 O VAL A 10 0.245 2.416 -0.783 1.00 0.00 O ATOM 107 CB VAL A 10 2.133 3.821 -2.051 1.00 0.00 C ATOM 108 CG1 VAL A 10 1.322 5.106 -1.946 1.00 0.00 C ATOM 109 CG2 VAL A 10 3.390 4.039 -2.883 1.00 0.00 C ATOM 0 H VAL A 10 3.777 1.853 -1.473 1.00 0.00 H new ATOM 0 HA VAL A 10 2.687 4.126 0.004 1.00 0.00 H new ATOM 0 HB VAL A 10 1.525 3.073 -2.560 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.090 5.472 -2.946 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.395 4.908 -1.407 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.900 5.858 -1.409 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.114 4.422 -3.866 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.038 4.759 -2.382 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.919 3.093 -2.997 1.00 0.00 H new ATOM 119 N LEU A 11 1.451 1.884 1.041 1.00 0.00 N ATOM 120 CA LEU A 11 0.389 1.090 1.650 1.00 0.00 C ATOM 121 C LEU A 11 -0.862 1.939 1.858 1.00 0.00 C ATOM 122 O LEU A 11 -1.980 1.429 1.915 1.00 0.00 O ATOM 123 CB LEU A 11 0.845 0.479 2.985 1.00 0.00 C ATOM 124 CG LEU A 11 1.146 1.472 4.117 1.00 0.00 C ATOM 125 CD1 LEU A 11 1.102 0.766 5.463 1.00 0.00 C ATOM 126 CD2 LEU A 11 2.508 2.125 3.923 1.00 0.00 C ATOM 0 H LEU A 11 2.310 1.930 1.590 1.00 0.00 H new ATOM 0 HA LEU A 11 0.151 0.274 0.968 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.072 -0.209 3.329 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.741 -0.114 2.802 1.00 0.00 H new ATOM 0 HG LEU A 11 0.383 2.250 4.093 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.317 1.482 6.256 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.111 0.340 5.618 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.846 -0.030 5.481 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.696 2.824 4.738 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.282 1.357 3.917 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.522 2.662 2.975 1.00 0.00 H new ATOM 138 N TYR A 12 -0.660 3.244 1.948 1.00 0.00 N ATOM 139 CA TYR A 12 -1.749 4.186 2.131 1.00 0.00 C ATOM 140 C TYR A 12 -2.193 4.769 0.797 1.00 0.00 C ATOM 141 O TYR A 12 -2.308 5.981 0.629 1.00 0.00 O ATOM 142 CB TYR A 12 -1.336 5.292 3.111 1.00 0.00 C ATOM 143 CG TYR A 12 0.121 5.707 2.998 1.00 0.00 C ATOM 144 CD1 TYR A 12 0.657 6.147 1.793 1.00 0.00 C ATOM 145 CD2 TYR A 12 0.960 5.646 4.104 1.00 0.00 C ATOM 146 CE1 TYR A 12 1.986 6.513 1.693 1.00 0.00 C ATOM 147 CE2 TYR A 12 2.290 6.014 4.012 1.00 0.00 C ATOM 148 CZ TYR A 12 2.797 6.445 2.804 1.00 0.00 C ATOM 149 OH TYR A 12 4.120 6.806 2.709 1.00 0.00 O ATOM 0 H TYR A 12 0.262 3.678 1.896 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.600 3.654 2.556 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.966 6.166 2.943 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.528 4.952 4.129 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.024 6.204 0.920 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.567 5.306 5.051 1.00 0.00 H new ATOM 0 HE1 TYR A 12 2.386 6.851 0.748 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.928 5.964 4.882 1.00 0.00 H new ATOM 0 HH TYR A 12 4.551 6.701 3.583 1.00 0.00 H new ATOM 159 N CYS A 13 -2.436 3.880 -0.144 1.00 0.00 N ATOM 160 CA CYS A 13 -2.866 4.269 -1.477 1.00 0.00 C ATOM 161 C CYS A 13 -4.363 4.565 -1.492 1.00 0.00 C ATOM 162 O CYS A 13 -5.176 3.704 -1.842 1.00 0.00 O ATOM 163 CB CYS A 13 -2.529 3.160 -2.475 1.00 0.00 C ATOM 164 SG CYS A 13 -2.881 3.578 -4.215 1.00 0.00 S ATOM 0 H CYS A 13 -2.343 2.873 -0.011 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.337 5.177 -1.767 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.472 2.912 -2.381 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.091 2.265 -2.208 1.00 0.00 H new