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 180:sc= 0 USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0.0702 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 0.546 5.283 4.412 1.00 0.00 N ATOM 2 CA THR A 87 0.569 5.959 3.123 1.00 0.00 C ATOM 3 C THR A 87 1.140 4.965 2.111 1.00 0.00 C ATOM 4 O THR A 87 1.982 4.145 2.474 1.00 0.00 O ATOM 5 CB THR A 87 1.386 7.267 3.177 1.00 0.00 C ATOM 6 OG1 THR A 87 1.380 7.875 1.901 1.00 0.00 O ATOM 7 CG2 THR A 87 2.837 7.054 3.625 1.00 0.00 C ATOM 0 HA THR A 87 -0.436 6.261 2.830 1.00 0.00 H new ATOM 0 HB THR A 87 0.911 7.907 3.920 1.00 0.00 H new ATOM 0 HG1 THR A 87 1.897 8.707 1.933 1.00 0.00 H new ATOM 0 HG21 THR A 87 3.357 8.012 3.642 1.00 0.00 H new ATOM 0 HG22 THR A 87 2.849 6.617 4.623 1.00 0.00 H new ATOM 0 HG23 THR A 87 3.338 6.382 2.928 1.00 0.00 H new ATOM 17 N CYS A 88 0.666 4.999 0.863 1.00 0.00 N ATOM 18 CA CYS A 88 1.040 4.044 -0.170 1.00 0.00 C ATOM 19 C CYS A 88 0.514 4.558 -1.508 1.00 0.00 C ATOM 20 O CYS A 88 -0.247 5.525 -1.534 1.00 0.00 O ATOM 21 CB CYS A 88 0.418 2.675 0.144 1.00 0.00 C ATOM 22 SG CYS A 88 1.054 1.286 -0.822 1.00 0.00 S ATOM 0 H CYS A 88 0.002 5.704 0.542 1.00 0.00 H new ATOM 0 HA CYS A 88 2.124 3.935 -0.211 1.00 0.00 H new ATOM 0 HB2 CYS A 88 0.573 2.460 1.201 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -0.659 2.741 -0.013 1.00 0.00 H new ATOM 27 N GLU A 89 0.881 3.896 -2.608 1.00 0.00 N ATOM 28 CA GLU A 89 0.156 3.976 -3.865 1.00 0.00 C ATOM 29 C GLU A 89 -1.261 3.408 -3.667 1.00 0.00 C ATOM 30 O GLU A 89 -1.652 3.041 -2.559 1.00 0.00 O ATOM 31 CB GLU A 89 0.929 3.200 -4.949 1.00 0.00 C ATOM 32 CG GLU A 89 2.328 3.773 -5.245 1.00 0.00 C ATOM 33 CD GLU A 89 3.367 3.529 -4.151 1.00 0.00 C ATOM 34 OE1 GLU A 89 3.188 2.553 -3.389 1.00 0.00 O ATOM 35 OE2 GLU A 89 4.323 4.332 -4.092 1.00 0.00 O ATOM 0 H GLU A 89 1.698 3.286 -2.645 1.00 0.00 H new ATOM 0 HA GLU A 89 0.067 5.013 -4.189 1.00 0.00 H new ATOM 0 HB2 GLU A 89 1.031 2.161 -4.636 1.00 0.00 H new ATOM 0 HB3 GLU A 89 0.345 3.200 -5.869 1.00 0.00 H new ATOM 0 HG2 GLU A 89 2.693 3.339 -6.176 1.00 0.00 H new ATOM 0 HG3 GLU A 89 2.238 4.847 -5.408 1.00 0.00 H new ATOM 42 N ILE A 90 -2.042 3.317 -4.747 1.00 0.00 N ATOM 43 CA ILE A 90 -3.414 2.826 -4.691 1.00 0.00 C ATOM 44 C ILE A 90 -3.406 1.312 -4.429 1.00 0.00 C ATOM 45 O ILE A 90 -3.589 0.511 -5.344 1.00 0.00 O ATOM 46 CB ILE A 90 -4.183 3.221 -5.972 1.00 0.00 C ATOM 47 CG1 ILE A 90 -4.055 4.736 -6.239 1.00 0.00 C ATOM 48 CG2 ILE A 90 -5.668 2.843 -5.835 1.00 0.00 C ATOM 49 CD1 ILE A 90 -4.807 5.198 -7.492 1.00 0.00 C ATOM 0 H ILE A 90 -1.737 3.583 -5.683 1.00 0.00 H new ATOM 0 HA ILE A 90 -3.947 3.293 -3.863 1.00 0.00 H new ATOM 0 HB ILE A 90 -3.749 2.679 -6.812 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -4.433 5.283 -5.375 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -3.000 4.992 -6.342 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -6.201 3.126 -6.743 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -5.757 1.767 -5.682 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -6.100 3.368 -4.983 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -4.675 6.272 -7.620 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -4.414 4.677 -8.365 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -5.868 4.973 -7.383 1.00 0.00 H new ATOM 61 N CYS A 91 -3.198 0.923 -3.170 1.00 0.00 N ATOM 62 CA CYS A 91 -3.323 -0.440 -2.678 1.00 0.00 C ATOM 63 C CYS A 91 -3.939 -0.395 -1.282 1.00 0.00 C ATOM 64 O CYS A 91 -3.780 0.595 -0.573 1.00 0.00 O ATOM 65 CB CYS A 91 -1.956 -1.125 -2.637 1.00 0.00 C ATOM 66 SG CYS A 91 -2.072 -2.864 -2.152 1.00 0.00 S ATOM 0 H CYS A 91 -2.927 1.581 -2.439 1.00 0.00 H new ATOM 0 HA CYS A 91 -3.962 -1.016 -3.347 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -1.488 -1.055 -3.619 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -1.309 -0.597 -1.936 1.00 0.00 H new ATOM 71 N ALA A 92 -4.653 -1.453 -0.888 1.00 0.00 N ATOM 72 CA ALA A 92 -5.344 -1.520 0.395 1.00 0.00 C ATOM 73 C ALA A 92 -4.382 -1.362 1.578 1.00 0.00 C ATOM 74 O ALA A 92 -4.754 -0.835 2.623 1.00 0.00 O ATOM 75 CB ALA A 92 -6.098 -2.849 0.494 1.00 0.00 C ATOM 0 H ALA A 92 -4.766 -2.292 -1.457 1.00 0.00 H new ATOM 0 HA ALA A 92 -6.048 -0.689 0.445 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -6.616 -2.903 1.452 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -6.825 -2.916 -0.316 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -5.391 -3.675 0.417 1.00 0.00 H new ATOM 81 N TYR A 93 -3.150 -1.856 1.433 1.00 0.00 N ATOM 82 CA TYR A 93 -2.164 -1.800 2.495 1.00 0.00 C ATOM 83 C TYR A 93 -1.740 -0.354 2.758 1.00 0.00 C ATOM 84 O TYR A 93 -0.824 0.153 2.120 1.00 0.00 O ATOM 85 CB TYR A 93 -0.945 -2.660 2.136 1.00 0.00 C ATOM 86 CG TYR A 93 -1.198 -4.117 1.788 1.00 0.00 C ATOM 87 CD1 TYR A 93 -2.305 -4.822 2.301 1.00 0.00 C ATOM 88 CD2 TYR A 93 -0.285 -4.780 0.947 1.00 0.00 C ATOM 89 CE1 TYR A 93 -2.497 -6.173 1.964 1.00 0.00 C ATOM 90 CE2 TYR A 93 -0.468 -6.135 0.626 1.00 0.00 C ATOM 91 CZ TYR A 93 -1.579 -6.831 1.131 1.00 0.00 C ATOM 92 OH TYR A 93 -1.769 -8.142 0.818 1.00 0.00 O ATOM 0 H TYR A 93 -2.817 -2.302 0.578 1.00 0.00 H new ATOM 0 HA TYR A 93 -2.613 -2.197 3.405 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.441 -2.194 1.290 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -0.251 -2.629 2.976 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -3.007 -4.324 2.954 1.00 0.00 H new ATOM 0 HD2 TYR A 93 0.562 -4.243 0.546 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -3.354 -6.707 2.347 1.00 0.00 H new ATOM 0 HE2 TYR A 93 0.245 -6.641 -0.008 1.00 0.00 H new ATOM 0 HH TYR A 93 -1.045 -8.447 0.232 1.00 0.00 H new ATOM 102 N ALA A 94 -2.339 0.286 3.763 1.00 0.00 N ATOM 103 CA ALA A 94 -1.870 1.570 4.276 1.00 0.00 C ATOM 104 C ALA A 94 -0.381 1.514 4.659 1.00 0.00 C ATOM 105 O ALA A 94 0.348 2.486 4.478 1.00 0.00 O ATOM 106 CB ALA A 94 -2.731 1.981 5.473 1.00 0.00 C ATOM 0 H ALA A 94 -3.164 -0.073 4.244 1.00 0.00 H new ATOM 0 HA ALA A 94 -1.967 2.319 3.490 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -2.384 2.939 5.859 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -3.771 2.071 5.159 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -2.652 1.225 6.254 1.00 0.00 H new ATOM 112 N ALA A 95 0.068 0.365 5.182 1.00 0.00 N ATOM 113 CA ALA A 95 1.468 0.108 5.516 1.00 0.00 C ATOM 114 C ALA A 95 2.340 -0.136 4.275 1.00 0.00 C ATOM 115 O ALA A 95 3.562 -0.196 4.384 1.00 0.00 O ATOM 116 CB ALA A 95 1.540 -1.096 6.459 1.00 0.00 C ATOM 0 H ALA A 95 -0.546 -0.424 5.387 1.00 0.00 H new ATOM 0 HA ALA A 95 1.865 0.999 6.003 1.00 0.00 H new ATOM 0 HB1 ALA A 95 2.581 -1.296 6.714 1.00 0.00 H new ATOM 0 HB2 ALA A 95 0.978 -0.880 7.368 1.00 0.00 H new ATOM 0 HB3 ALA A 95 1.113 -1.970 5.967 1.00 0.00 H new ATOM 122 N CYS A 96 1.722 -0.294 3.102 1.00 0.00 N ATOM 123 CA CYS A 96 2.372 -0.436 1.809 1.00 0.00 C ATOM 124 C CYS A 96 3.270 -1.668 1.733 1.00 0.00 C ATOM 125 O CYS A 96 4.403 -1.615 1.256 1.00 0.00 O ATOM 126 CB CYS A 96 3.093 0.860 1.428 1.00 0.00 C ATOM 127 SG CYS A 96 3.086 1.210 -0.344 1.00 0.00 S ATOM 0 H CYS A 96 0.705 -0.327 3.031 1.00 0.00 H new ATOM 0 HA CYS A 96 1.598 -0.609 1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 96 2.625 1.692 1.954 1.00 0.00 H new ATOM 0 HB3 CYS A 96 4.125 0.804 1.773 1.00 0.00 H new ATOM 132 N THR A 97 2.744 -2.800 2.204 1.00 0.00 N ATOM 133 CA THR A 97 3.433 -4.075 2.275 1.00 0.00 C ATOM 134 C THR A 97 3.694 -4.627 0.866 1.00 0.00 C ATOM 135 O THR A 97 2.997 -5.527 0.396 1.00 0.00 O ATOM 136 CB THR A 97 2.580 -5.020 3.144 1.00 0.00 C ATOM 137 OG1 THR A 97 1.890 -4.262 4.125 1.00 0.00 O ATOM 138 CG2 THR A 97 3.450 -6.074 3.833 1.00 0.00 C ATOM 0 H THR A 97 1.789 -2.848 2.558 1.00 0.00 H new ATOM 0 HA THR A 97 4.415 -3.968 2.736 1.00 0.00 H new ATOM 0 HB THR A 97 1.869 -5.533 2.497 1.00 0.00 H new ATOM 0 HG1 THR A 97 1.346 -4.861 4.678 1.00 0.00 H new ATOM 0 HG21 THR A 97 2.821 -6.726 4.439 1.00 0.00 H new ATOM 0 HG22 THR A 97 3.968 -6.667 3.080 1.00 0.00 H new ATOM 0 HG23 THR A 97 4.182 -5.580 4.472 1.00 0.00 H new ATOM 146 N GLY A 98 4.677 -4.064 0.161 1.00 0.00 N ATOM 147 CA GLY A 98 5.019 -4.438 -1.205 1.00 0.00 C ATOM 148 C GLY A 98 4.036 -3.816 -2.195 1.00 0.00 C ATOM 149 O GLY A 98 4.437 -3.080 -3.093 1.00 0.00 O ATOM 0 H GLY A 98 5.267 -3.321 0.535 1.00 0.00 H new ATOM 0 HA2 GLY A 98 6.032 -4.109 -1.435 1.00 0.00 H new ATOM 0 HA3 GLY A 98 5.006 -5.523 -1.305 1.00 0.00 H new ATOM 153 N CYS A 99 2.744 -4.095 -2.013 1.00 0.00 N ATOM 154 CA CYS A 99 1.668 -3.512 -2.805 1.00 0.00 C ATOM 155 C CYS A 99 1.264 -2.176 -2.190 1.00 0.00 C ATOM 156 O CYS A 99 1.079 -2.154 -0.933 1.00 0.00 O ATOM 157 CB CYS A 99 0.484 -4.481 -2.832 1.00 0.00 C ATOM 158 SG CYS A 99 -1.022 -3.883 -3.639 1.00 0.00 S ATOM 159 OXT CYS A 99 1.146 -1.185 -2.976 1.00 0.00 O ATOM 0 H CYS A 99 2.414 -4.744 -1.298 1.00 0.00 H new ATOM 0 HA CYS A 99 1.999 -3.339 -3.829 1.00 0.00 H new ATOM 0 HB2 CYS A 99 0.801 -5.395 -3.334 1.00 0.00 H new ATOM 0 HB3 CYS A 99 0.238 -4.750 -1.805 1.00 0.00 H new TER 164 CYS A 99