USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 67 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 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 32:sc= 0.296 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 88 2.187 3.730 1.720 1.00 0.00 N ATOM 18 CA CYS A 88 1.190 2.667 1.812 1.00 0.00 C ATOM 19 C CYS A 88 0.162 2.923 2.921 1.00 0.00 C ATOM 20 O CYS A 88 -0.278 1.984 3.581 1.00 0.00 O ATOM 21 CB CYS A 88 1.916 1.328 2.037 1.00 0.00 C ATOM 22 SG CYS A 88 2.882 0.724 0.635 1.00 0.00 S ATOM 0 HA CYS A 88 0.629 2.638 0.878 1.00 0.00 H new ATOM 0 HB2 CYS A 88 2.580 1.434 2.895 1.00 0.00 H new ATOM 0 HB3 CYS A 88 1.175 0.572 2.299 1.00 0.00 H new ATOM 27 N GLU A 89 -0.273 4.173 3.109 1.00 0.00 N ATOM 28 CA GLU A 89 -1.082 4.583 4.253 1.00 0.00 C ATOM 29 C GLU A 89 -2.377 3.772 4.329 1.00 0.00 C ATOM 30 O GLU A 89 -2.796 3.358 5.406 1.00 0.00 O ATOM 31 CB GLU A 89 -1.377 6.089 4.188 1.00 0.00 C ATOM 32 CG GLU A 89 -0.143 6.957 3.891 1.00 0.00 C ATOM 33 CD GLU A 89 1.059 6.603 4.764 1.00 0.00 C ATOM 34 OE1 GLU A 89 1.063 7.058 5.928 1.00 0.00 O ATOM 35 OE2 GLU A 89 1.940 5.874 4.260 1.00 0.00 O ATOM 0 H GLU A 89 -0.069 4.934 2.462 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.515 4.384 5.162 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -2.128 6.269 3.419 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -1.811 6.405 5.137 1.00 0.00 H new ATOM 0 HG2 GLU A 89 0.131 6.843 2.842 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -0.398 8.006 4.042 1.00 0.00 H new ATOM 42 N ILE A 90 -2.992 3.543 3.166 1.00 0.00 N ATOM 43 CA ILE A 90 -4.138 2.660 2.996 1.00 0.00 C ATOM 44 C ILE A 90 -3.782 1.552 1.997 1.00 0.00 C ATOM 45 O ILE A 90 -4.633 1.109 1.231 1.00 0.00 O ATOM 46 CB ILE A 90 -5.370 3.484 2.569 1.00 0.00 C ATOM 47 CG1 ILE A 90 -5.105 4.288 1.279 1.00 0.00 C ATOM 48 CG2 ILE A 90 -5.786 4.416 3.718 1.00 0.00 C ATOM 49 CD1 ILE A 90 -6.376 4.929 0.716 1.00 0.00 C ATOM 0 H ILE A 90 -2.694 3.982 2.295 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.394 2.175 3.938 1.00 0.00 H new ATOM 0 HB ILE A 90 -6.184 2.794 2.350 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -4.370 5.066 1.484 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -4.670 3.629 0.527 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -6.657 4.999 3.417 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -6.034 3.821 4.597 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -4.963 5.090 3.956 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -6.133 5.483 -0.191 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -7.103 4.151 0.483 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -6.798 5.610 1.455 1.00 0.00 H new ATOM 61 N CYS A 91 -2.513 1.122 1.990 1.00 0.00 N ATOM 62 CA CYS A 91 -1.978 0.133 1.054 1.00 0.00 C ATOM 63 C CYS A 91 -2.407 0.434 -0.387 1.00 0.00 C ATOM 64 O CYS A 91 -2.921 -0.427 -1.096 1.00 0.00 O ATOM 65 CB CYS A 91 -2.338 -1.286 1.509 1.00 0.00 C ATOM 66 SG CYS A 91 -1.404 -1.853 2.946 1.00 0.00 S ATOM 0 H CYS A 91 -1.816 1.463 2.652 1.00 0.00 H new ATOM 0 HA CYS A 91 -0.890 0.199 1.058 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -3.402 -1.323 1.742 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -2.168 -1.976 0.682 1.00 0.00 H new ATOM 71 N ALA A 92 -2.192 1.682 -0.815 1.00 0.00 N ATOM 72 CA ALA A 92 -2.722 2.202 -2.071 1.00 0.00 C ATOM 73 C ALA A 92 -2.152 1.484 -3.298 1.00 0.00 C ATOM 74 O ALA A 92 -2.862 1.270 -4.278 1.00 0.00 O ATOM 75 CB ALA A 92 -2.431 3.703 -2.150 1.00 0.00 C ATOM 0 H ALA A 92 -1.640 2.362 -0.292 1.00 0.00 H new ATOM 0 HA ALA A 92 -3.797 2.022 -2.080 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -2.824 4.101 -3.086 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -2.908 4.211 -1.311 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -1.354 3.868 -2.109 1.00 0.00 H new ATOM 81 N TYR A 93 -0.857 1.166 -3.267 1.00 0.00 N ATOM 82 CA TYR A 93 -0.121 0.665 -4.422 1.00 0.00 C ATOM 83 C TYR A 93 -0.019 -0.857 -4.363 1.00 0.00 C ATOM 84 O TYR A 93 0.097 -1.424 -3.281 1.00 0.00 O ATOM 85 CB TYR A 93 1.285 1.278 -4.433 1.00 0.00 C ATOM 86 CG TYR A 93 1.299 2.778 -4.224 1.00 0.00 C ATOM 87 CD1 TYR A 93 0.925 3.638 -5.273 1.00 0.00 C ATOM 88 CD2 TYR A 93 1.649 3.314 -2.971 1.00 0.00 C ATOM 89 CE1 TYR A 93 0.876 5.027 -5.062 1.00 0.00 C ATOM 90 CE2 TYR A 93 1.570 4.698 -2.753 1.00 0.00 C ATOM 91 CZ TYR A 93 1.191 5.556 -3.799 1.00 0.00 C ATOM 92 OH TYR A 93 1.132 6.899 -3.582 1.00 0.00 O ATOM 0 H TYR A 93 -0.285 1.251 -2.427 1.00 0.00 H new ATOM 0 HA TYR A 93 -0.650 0.946 -5.333 1.00 0.00 H new ATOM 0 HB2 TYR A 93 1.883 0.806 -3.653 1.00 0.00 H new ATOM 0 HB3 TYR A 93 1.764 1.049 -5.385 1.00 0.00 H new ATOM 0 HD1 TYR A 93 0.675 3.230 -6.241 1.00 0.00 H new ATOM 0 HD2 TYR A 93 1.978 2.660 -2.177 1.00 0.00 H new ATOM 0 HE1 TYR A 93 0.596 5.687 -5.870 1.00 0.00 H new ATOM 0 HE2 TYR A 93 1.801 5.104 -1.779 1.00 0.00 H new ATOM 0 HH TYR A 93 1.380 7.092 -2.654 1.00 0.00 H new ATOM 102 N ALA A 94 0.019 -1.518 -5.524 1.00 0.00 N ATOM 103 CA ALA A 94 0.208 -2.965 -5.614 1.00 0.00 C ATOM 104 C ALA A 94 1.464 -3.426 -4.862 1.00 0.00 C ATOM 105 O ALA A 94 1.494 -4.520 -4.305 1.00 0.00 O ATOM 106 CB ALA A 94 0.280 -3.377 -7.086 1.00 0.00 C ATOM 0 H ALA A 94 -0.081 -1.061 -6.430 1.00 0.00 H new ATOM 0 HA ALA A 94 -0.644 -3.451 -5.139 1.00 0.00 H new ATOM 0 HB1 ALA A 94 0.421 -4.456 -7.155 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -0.647 -3.099 -7.587 1.00 0.00 H new ATOM 0 HB3 ALA A 94 1.118 -2.870 -7.565 1.00 0.00 H new ATOM 112 N ALA A 95 2.500 -2.580 -4.838 1.00 0.00 N ATOM 113 CA ALA A 95 3.729 -2.823 -4.091 1.00 0.00 C ATOM 114 C ALA A 95 3.470 -3.059 -2.597 1.00 0.00 C ATOM 115 O ALA A 95 4.259 -3.732 -1.934 1.00 0.00 O ATOM 116 CB ALA A 95 4.670 -1.630 -4.283 1.00 0.00 C ATOM 0 H ALA A 95 2.503 -1.696 -5.346 1.00 0.00 H new ATOM 0 HA ALA A 95 4.186 -3.734 -4.478 1.00 0.00 H new ATOM 0 HB1 ALA A 95 5.593 -1.801 -3.728 1.00 0.00 H new ATOM 0 HB2 ALA A 95 4.900 -1.514 -5.342 1.00 0.00 H new ATOM 0 HB3 ALA A 95 4.189 -0.724 -3.915 1.00 0.00 H new ATOM 122 N CYS A 96 2.391 -2.491 -2.053 1.00 0.00 N ATOM 123 CA CYS A 96 2.042 -2.581 -0.643 1.00 0.00 C ATOM 124 C CYS A 96 1.526 -3.985 -0.335 1.00 0.00 C ATOM 125 O CYS A 96 0.331 -4.186 -0.133 1.00 0.00 O ATOM 126 CB CYS A 96 0.994 -1.518 -0.285 1.00 0.00 C ATOM 127 SG CYS A 96 1.413 0.185 -0.726 1.00 0.00 S ATOM 0 H CYS A 96 1.724 -1.944 -2.598 1.00 0.00 H new ATOM 0 HA CYS A 96 2.928 -2.394 -0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 96 0.057 -1.780 -0.776 1.00 0.00 H new ATOM 0 HB3 CYS A 96 0.814 -1.561 0.789 1.00 0.00 H new ATOM 132 N THR A 97 2.432 -4.964 -0.311 1.00 0.00 N ATOM 133 CA THR A 97 2.105 -6.339 0.036 1.00 0.00 C ATOM 134 C THR A 97 1.761 -6.459 1.528 1.00 0.00 C ATOM 135 O THR A 97 1.603 -5.463 2.236 1.00 0.00 O ATOM 136 CB THR A 97 3.241 -7.275 -0.413 1.00 0.00 C ATOM 137 OG1 THR A 97 2.836 -8.625 -0.285 1.00 0.00 O ATOM 138 CG2 THR A 97 4.537 -7.062 0.376 1.00 0.00 C ATOM 0 H THR A 97 3.417 -4.820 -0.534 1.00 0.00 H new ATOM 0 HA THR A 97 1.209 -6.652 -0.499 1.00 0.00 H new ATOM 0 HB THR A 97 3.448 -7.035 -1.456 1.00 0.00 H new ATOM 0 HG1 THR A 97 1.871 -8.693 -0.442 1.00 0.00 H new ATOM 0 HG21 THR A 97 5.301 -7.750 0.014 1.00 0.00 H new ATOM 0 HG22 THR A 97 4.880 -6.036 0.242 1.00 0.00 H new ATOM 0 HG23 THR A 97 4.353 -7.248 1.434 1.00 0.00 H new ATOM 146 N GLY A 98 1.606 -7.692 2.014 1.00 0.00 N ATOM 147 CA GLY A 98 1.049 -7.977 3.331 1.00 0.00 C ATOM 148 C GLY A 98 -0.460 -7.730 3.303 1.00 0.00 C ATOM 149 O GLY A 98 -1.248 -8.658 3.468 1.00 0.00 O ATOM 0 H GLY A 98 1.868 -8.530 1.494 1.00 0.00 H new ATOM 0 HA2 GLY A 98 1.255 -9.010 3.610 1.00 0.00 H new ATOM 0 HA3 GLY A 98 1.519 -7.343 4.083 1.00 0.00 H new ATOM 153 N CYS A 99 -0.854 -6.485 3.032 1.00 0.00 N ATOM 154 CA CYS A 99 -2.200 -6.144 2.584 1.00 0.00 C ATOM 155 C CYS A 99 -2.584 -7.004 1.376 1.00 0.00 C ATOM 156 O CYS A 99 -1.683 -7.229 0.510 1.00 0.00 O ATOM 157 CB CYS A 99 -2.254 -4.664 2.200 1.00 0.00 C ATOM 158 SG CYS A 99 -2.484 -3.513 3.570 1.00 0.00 S ATOM 159 OXT CYS A 99 -3.784 -7.414 1.318 1.00 0.00 O ATOM 0 H CYS A 99 -0.238 -5.677 3.119 1.00 0.00 H new ATOM 0 HA CYS A 99 -2.904 -6.334 3.394 1.00 0.00 H new ATOM 0 HB2 CYS A 99 -1.329 -4.407 1.684 1.00 0.00 H new ATOM 0 HB3 CYS A 99 -3.067 -4.521 1.488 1.00 0.00 H new