USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, 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 87 THR OG1 : rot -39:sc= 0.924 USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 101:sc= 0.102 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 0.757 5.440 4.070 1.00 0.00 N ATOM 2 CA THR A 87 1.326 6.412 3.138 1.00 0.00 C ATOM 3 C THR A 87 1.597 5.807 1.750 1.00 0.00 C ATOM 4 O THR A 87 2.392 6.359 0.989 1.00 0.00 O ATOM 5 CB THR A 87 2.590 7.043 3.763 1.00 0.00 C ATOM 6 OG1 THR A 87 3.117 8.058 2.931 1.00 0.00 O ATOM 7 CG2 THR A 87 3.686 6.008 4.040 1.00 0.00 C ATOM 0 HA THR A 87 0.592 7.200 2.969 1.00 0.00 H new ATOM 0 HB THR A 87 2.274 7.472 4.714 1.00 0.00 H new ATOM 0 HG1 THR A 87 3.047 7.781 1.993 1.00 0.00 H new ATOM 0 HG21 THR A 87 4.552 6.504 4.479 1.00 0.00 H new ATOM 0 HG22 THR A 87 3.309 5.255 4.733 1.00 0.00 H new ATOM 0 HG23 THR A 87 3.977 5.528 3.106 1.00 0.00 H new ATOM 17 N CYS A 88 0.969 4.679 1.410 1.00 0.00 N ATOM 18 CA CYS A 88 1.143 4.063 0.100 1.00 0.00 C ATOM 19 C CYS A 88 0.400 4.850 -0.982 1.00 0.00 C ATOM 20 O CYS A 88 -0.430 5.708 -0.681 1.00 0.00 O ATOM 21 CB CYS A 88 0.613 2.628 0.152 1.00 0.00 C ATOM 22 SG CYS A 88 1.110 1.545 -1.210 1.00 0.00 S ATOM 0 H CYS A 88 0.334 4.175 2.029 1.00 0.00 H new ATOM 0 HA CYS A 88 2.204 4.064 -0.151 1.00 0.00 H new ATOM 0 HB2 CYS A 88 0.941 2.175 1.088 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -0.476 2.665 0.181 1.00 0.00 H new ATOM 27 N GLU A 89 0.643 4.501 -2.249 1.00 0.00 N ATOM 28 CA GLU A 89 -0.324 4.717 -3.316 1.00 0.00 C ATOM 29 C GLU A 89 -1.647 4.013 -2.971 1.00 0.00 C ATOM 30 O GLU A 89 -1.744 3.294 -1.977 1.00 0.00 O ATOM 31 CB GLU A 89 0.259 4.192 -4.646 1.00 0.00 C ATOM 32 CG GLU A 89 0.712 5.343 -5.557 1.00 0.00 C ATOM 33 CD GLU A 89 -0.454 6.189 -6.068 1.00 0.00 C ATOM 34 OE1 GLU A 89 -1.604 5.704 -5.967 1.00 0.00 O ATOM 35 OE2 GLU A 89 -0.173 7.308 -6.548 1.00 0.00 O ATOM 0 H GLU A 89 1.512 4.064 -2.557 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.528 5.782 -3.424 1.00 0.00 H new ATOM 0 HB2 GLU A 89 1.105 3.536 -4.440 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -0.491 3.593 -5.162 1.00 0.00 H new ATOM 0 HG2 GLU A 89 1.406 5.982 -5.010 1.00 0.00 H new ATOM 0 HG3 GLU A 89 1.258 4.934 -6.407 1.00 0.00 H new ATOM 42 N ILE A 90 -2.672 4.199 -3.807 1.00 0.00 N ATOM 43 CA ILE A 90 -3.977 3.595 -3.579 1.00 0.00 C ATOM 44 C ILE A 90 -3.868 2.080 -3.816 1.00 0.00 C ATOM 45 O ILE A 90 -4.193 1.577 -4.888 1.00 0.00 O ATOM 46 CB ILE A 90 -5.075 4.290 -4.419 1.00 0.00 C ATOM 47 CG1 ILE A 90 -5.286 5.769 -4.025 1.00 0.00 C ATOM 48 CG2 ILE A 90 -6.434 3.601 -4.202 1.00 0.00 C ATOM 49 CD1 ILE A 90 -4.221 6.750 -4.523 1.00 0.00 C ATOM 0 H ILE A 90 -2.617 4.768 -4.652 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.289 3.742 -2.545 1.00 0.00 H new ATOM 0 HB ILE A 90 -4.734 4.224 -5.452 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -6.256 6.092 -4.404 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -5.332 5.833 -2.938 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -7.195 4.102 -4.800 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -6.365 2.556 -4.504 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -6.706 3.656 -3.148 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -4.469 7.757 -4.189 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -3.248 6.465 -4.123 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -4.186 6.727 -5.612 1.00 0.00 H new ATOM 61 N CYS A 91 -3.406 1.357 -2.794 1.00 0.00 N ATOM 62 CA CYS A 91 -3.477 -0.090 -2.667 1.00 0.00 C ATOM 63 C CYS A 91 -4.059 -0.406 -1.293 1.00 0.00 C ATOM 64 O CYS A 91 -3.922 0.399 -0.374 1.00 0.00 O ATOM 65 CB CYS A 91 -2.089 -0.724 -2.808 1.00 0.00 C ATOM 66 SG CYS A 91 -2.159 -2.529 -2.748 1.00 0.00 S ATOM 0 H CYS A 91 -2.949 1.793 -1.993 1.00 0.00 H new ATOM 0 HA CYS A 91 -4.105 -0.500 -3.458 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -1.641 -0.410 -3.751 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -1.441 -0.360 -2.010 1.00 0.00 H new ATOM 71 N ALA A 92 -4.706 -1.568 -1.146 1.00 0.00 N ATOM 72 CA ALA A 92 -5.271 -2.026 0.119 1.00 0.00 C ATOM 73 C ALA A 92 -4.269 -1.879 1.268 1.00 0.00 C ATOM 74 O ALA A 92 -4.624 -1.426 2.356 1.00 0.00 O ATOM 75 CB ALA A 92 -5.720 -3.483 -0.023 1.00 0.00 C ATOM 0 H ALA A 92 -4.851 -2.222 -1.915 1.00 0.00 H new ATOM 0 HA ALA A 92 -6.132 -1.403 0.360 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -6.142 -3.827 0.921 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -6.474 -3.557 -0.806 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -4.863 -4.104 -0.285 1.00 0.00 H new ATOM 81 N TYR A 93 -3.007 -2.252 1.033 1.00 0.00 N ATOM 82 CA TYR A 93 -1.966 -2.009 2.015 1.00 0.00 C ATOM 83 C TYR A 93 -1.670 -0.512 2.051 1.00 0.00 C ATOM 84 O TYR A 93 -0.785 -0.032 1.353 1.00 0.00 O ATOM 85 CB TYR A 93 -0.694 -2.813 1.717 1.00 0.00 C ATOM 86 CG TYR A 93 -0.809 -4.330 1.668 1.00 0.00 C ATOM 87 CD1 TYR A 93 -1.982 -5.010 2.057 1.00 0.00 C ATOM 88 CD2 TYR A 93 0.304 -5.070 1.230 1.00 0.00 C ATOM 89 CE1 TYR A 93 -2.051 -6.409 1.955 1.00 0.00 C ATOM 90 CE2 TYR A 93 0.230 -6.468 1.117 1.00 0.00 C ATOM 91 CZ TYR A 93 -0.949 -7.137 1.479 1.00 0.00 C ATOM 92 OH TYR A 93 -1.030 -8.493 1.376 1.00 0.00 O ATOM 0 H TYR A 93 -2.692 -2.716 0.181 1.00 0.00 H new ATOM 0 HA TYR A 93 -2.319 -2.342 2.991 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.301 -2.476 0.758 1.00 0.00 H new ATOM 0 HB3 TYR A 93 0.049 -2.558 2.473 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -2.828 -4.454 2.434 1.00 0.00 H new ATOM 0 HD2 TYR A 93 1.222 -4.560 0.979 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -2.954 -6.926 2.243 1.00 0.00 H new ATOM 0 HE2 TYR A 93 1.079 -7.027 0.752 1.00 0.00 H new ATOM 0 HH TYR A 93 -0.184 -8.846 1.030 1.00 0.00 H new ATOM 102 N ALA A 94 -2.365 0.220 2.920 1.00 0.00 N ATOM 103 CA ALA A 94 -2.075 1.625 3.189 1.00 0.00 C ATOM 104 C ALA A 94 -0.612 1.821 3.624 1.00 0.00 C ATOM 105 O ALA A 94 -0.003 2.850 3.326 1.00 0.00 O ATOM 106 CB ALA A 94 -3.046 2.148 4.250 1.00 0.00 C ATOM 0 H ALA A 94 -3.149 -0.148 3.459 1.00 0.00 H new ATOM 0 HA ALA A 94 -2.211 2.197 2.271 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -2.832 3.197 4.453 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -4.069 2.050 3.887 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -2.929 1.570 5.167 1.00 0.00 H new ATOM 112 N ALA A 95 -0.048 0.822 4.315 1.00 0.00 N ATOM 113 CA ALA A 95 1.355 0.777 4.724 1.00 0.00 C ATOM 114 C ALA A 95 2.292 0.338 3.589 1.00 0.00 C ATOM 115 O ALA A 95 3.508 0.363 3.750 1.00 0.00 O ATOM 116 CB ALA A 95 1.493 -0.160 5.926 1.00 0.00 C ATOM 0 H ALA A 95 -0.574 0.000 4.612 1.00 0.00 H new ATOM 0 HA ALA A 95 1.657 1.788 4.996 1.00 0.00 H new ATOM 0 HB1 ALA A 95 2.537 -0.200 6.238 1.00 0.00 H new ATOM 0 HB2 ALA A 95 0.882 0.211 6.749 1.00 0.00 H new ATOM 0 HB3 ALA A 95 1.159 -1.160 5.648 1.00 0.00 H new ATOM 122 N CYS A 96 1.743 -0.070 2.441 1.00 0.00 N ATOM 123 CA CYS A 96 2.444 -0.356 1.193 1.00 0.00 C ATOM 124 C CYS A 96 3.183 -1.688 1.196 1.00 0.00 C ATOM 125 O CYS A 96 2.996 -2.482 0.280 1.00 0.00 O ATOM 126 CB CYS A 96 3.356 0.807 0.770 1.00 0.00 C ATOM 127 SG CYS A 96 3.171 1.348 -0.947 1.00 0.00 S ATOM 0 H CYS A 96 0.737 -0.217 2.357 1.00 0.00 H new ATOM 0 HA CYS A 96 1.666 -0.457 0.436 1.00 0.00 H new ATOM 0 HB2 CYS A 96 3.161 1.657 1.425 1.00 0.00 H new ATOM 0 HB3 CYS A 96 4.393 0.511 0.931 1.00 0.00 H new ATOM 132 N THR A 97 4.019 -1.927 2.207 1.00 0.00 N ATOM 133 CA THR A 97 4.891 -3.084 2.349 1.00 0.00 C ATOM 134 C THR A 97 4.226 -4.388 1.890 1.00 0.00 C ATOM 135 O THR A 97 3.417 -4.960 2.616 1.00 0.00 O ATOM 136 CB THR A 97 5.326 -3.157 3.820 1.00 0.00 C ATOM 137 OG1 THR A 97 5.726 -1.862 4.223 1.00 0.00 O ATOM 138 CG2 THR A 97 6.494 -4.126 4.025 1.00 0.00 C ATOM 0 H THR A 97 4.108 -1.280 2.990 1.00 0.00 H new ATOM 0 HA THR A 97 5.758 -2.965 1.700 1.00 0.00 H new ATOM 0 HB THR A 97 4.487 -3.521 4.413 1.00 0.00 H new ATOM 0 HG1 THR A 97 5.005 -1.442 4.736 1.00 0.00 H new ATOM 0 HG21 THR A 97 6.769 -4.146 5.080 1.00 0.00 H new ATOM 0 HG22 THR A 97 6.197 -5.126 3.708 1.00 0.00 H new ATOM 0 HG23 THR A 97 7.348 -3.796 3.434 1.00 0.00 H new ATOM 146 N GLY A 98 4.582 -4.856 0.687 1.00 0.00 N ATOM 147 CA GLY A 98 4.092 -6.103 0.112 1.00 0.00 C ATOM 148 C GLY A 98 3.326 -5.874 -1.193 1.00 0.00 C ATOM 149 O GLY A 98 3.354 -6.732 -2.071 1.00 0.00 O ATOM 0 H GLY A 98 5.234 -4.363 0.077 1.00 0.00 H new ATOM 0 HA2 GLY A 98 4.933 -6.771 -0.074 1.00 0.00 H new ATOM 0 HA3 GLY A 98 3.442 -6.602 0.831 1.00 0.00 H new ATOM 153 N CYS A 99 2.644 -4.734 -1.330 1.00 0.00 N ATOM 154 CA CYS A 99 1.878 -4.392 -2.522 1.00 0.00 C ATOM 155 C CYS A 99 2.760 -3.658 -3.530 1.00 0.00 C ATOM 156 O CYS A 99 2.681 -4.022 -4.744 1.00 0.00 O ATOM 157 CB CYS A 99 0.672 -3.531 -2.146 1.00 0.00 C ATOM 158 SG CYS A 99 -0.359 -3.152 -3.579 1.00 0.00 S ATOM 159 OXT CYS A 99 3.506 -2.733 -3.081 1.00 0.00 O ATOM 0 H CYS A 99 2.610 -4.017 -0.605 1.00 0.00 H new ATOM 0 HA CYS A 99 1.520 -5.313 -2.982 1.00 0.00 H new ATOM 0 HB2 CYS A 99 0.075 -4.050 -1.397 1.00 0.00 H new ATOM 0 HB3 CYS A 99 1.017 -2.602 -1.691 1.00 0.00 H new TER 164 CYS A 99