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 -20:sc= 0.7 USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 72:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 -0.579 6.871 3.812 1.00 0.00 N ATOM 2 CA THR A 87 -0.633 7.660 2.589 1.00 0.00 C ATOM 3 C THR A 87 0.146 6.968 1.456 1.00 0.00 C ATOM 4 O THR A 87 1.108 7.513 0.918 1.00 0.00 O ATOM 5 CB THR A 87 -0.090 9.060 2.932 1.00 0.00 C ATOM 6 OG1 THR A 87 0.942 8.937 3.899 1.00 0.00 O ATOM 7 CG2 THR A 87 -1.188 9.935 3.546 1.00 0.00 C ATOM 0 HA THR A 87 -1.653 7.754 2.217 1.00 0.00 H new ATOM 0 HB THR A 87 0.276 9.515 2.012 1.00 0.00 H new ATOM 0 HG1 THR A 87 0.866 8.071 4.350 1.00 0.00 H new ATOM 0 HG21 THR A 87 -0.781 10.919 3.780 1.00 0.00 H new ATOM 0 HG22 THR A 87 -2.008 10.041 2.836 1.00 0.00 H new ATOM 0 HG23 THR A 87 -1.557 9.468 4.459 1.00 0.00 H new ATOM 17 N CYS A 88 -0.273 5.754 1.093 1.00 0.00 N ATOM 18 CA CYS A 88 0.363 4.945 0.059 1.00 0.00 C ATOM 19 C CYS A 88 -0.082 5.385 -1.342 1.00 0.00 C ATOM 20 O CYS A 88 -1.061 6.117 -1.486 1.00 0.00 O ATOM 21 CB CYS A 88 -0.005 3.475 0.292 1.00 0.00 C ATOM 22 SG CYS A 88 0.981 2.270 -0.635 1.00 0.00 S ATOM 0 H CYS A 88 -1.080 5.299 1.520 1.00 0.00 H new ATOM 0 HA CYS A 88 1.443 5.076 0.117 1.00 0.00 H new ATOM 0 HB2 CYS A 88 0.093 3.258 1.356 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -1.055 3.336 0.034 1.00 0.00 H new ATOM 27 N GLU A 89 0.591 4.885 -2.385 1.00 0.00 N ATOM 28 CA GLU A 89 0.000 4.773 -3.714 1.00 0.00 C ATOM 29 C GLU A 89 -1.297 3.955 -3.600 1.00 0.00 C ATOM 30 O GLU A 89 -1.489 3.226 -2.626 1.00 0.00 O ATOM 31 CB GLU A 89 1.033 4.118 -4.653 1.00 0.00 C ATOM 32 CG GLU A 89 0.577 3.925 -6.108 1.00 0.00 C ATOM 33 CD GLU A 89 0.151 5.232 -6.767 1.00 0.00 C ATOM 34 OE1 GLU A 89 1.044 5.924 -7.300 1.00 0.00 O ATOM 35 OE2 GLU A 89 -1.065 5.517 -6.707 1.00 0.00 O ATOM 0 H GLU A 89 1.553 4.550 -2.328 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.256 5.747 -4.130 1.00 0.00 H new ATOM 0 HB2 GLU A 89 1.937 4.727 -4.652 1.00 0.00 H new ATOM 0 HB3 GLU A 89 1.304 3.145 -4.244 1.00 0.00 H new ATOM 0 HG2 GLU A 89 1.389 3.480 -6.683 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -0.255 3.221 -6.134 1.00 0.00 H new ATOM 42 N ILE A 90 -2.199 4.076 -4.577 1.00 0.00 N ATOM 43 CA ILE A 90 -3.523 3.469 -4.516 1.00 0.00 C ATOM 44 C ILE A 90 -3.429 1.941 -4.659 1.00 0.00 C ATOM 45 O ILE A 90 -3.728 1.378 -5.711 1.00 0.00 O ATOM 46 CB ILE A 90 -4.460 4.127 -5.555 1.00 0.00 C ATOM 47 CG1 ILE A 90 -4.432 5.670 -5.507 1.00 0.00 C ATOM 48 CG2 ILE A 90 -5.907 3.640 -5.371 1.00 0.00 C ATOM 49 CD1 ILE A 90 -4.689 6.276 -4.121 1.00 0.00 C ATOM 0 H ILE A 90 -2.027 4.601 -5.435 1.00 0.00 H new ATOM 0 HA ILE A 90 -3.964 3.653 -3.536 1.00 0.00 H new ATOM 0 HB ILE A 90 -4.084 3.822 -6.532 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -3.461 6.013 -5.863 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -5.180 6.055 -6.200 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -6.548 4.116 -6.113 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -5.946 2.558 -5.499 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -6.254 3.900 -4.371 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -4.650 7.363 -4.186 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -5.673 5.969 -3.766 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -3.927 5.927 -3.424 1.00 0.00 H new ATOM 61 N CYS A 91 -3.034 1.266 -3.578 1.00 0.00 N ATOM 62 CA CYS A 91 -3.099 -0.176 -3.396 1.00 0.00 C ATOM 63 C CYS A 91 -3.389 -0.425 -1.916 1.00 0.00 C ATOM 64 O CYS A 91 -2.897 0.310 -1.060 1.00 0.00 O ATOM 65 CB CYS A 91 -1.794 -0.836 -3.846 1.00 0.00 C ATOM 66 SG CYS A 91 -1.840 -2.637 -3.715 1.00 0.00 S ATOM 0 H CYS A 91 -2.640 1.741 -2.766 1.00 0.00 H new ATOM 0 HA CYS A 91 -3.886 -0.618 -4.007 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -1.588 -0.556 -4.879 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -0.971 -0.453 -3.242 1.00 0.00 H new ATOM 71 N ALA A 92 -4.240 -1.405 -1.600 1.00 0.00 N ATOM 72 CA ALA A 92 -4.937 -1.470 -0.316 1.00 0.00 C ATOM 73 C ALA A 92 -4.090 -2.050 0.828 1.00 0.00 C ATOM 74 O ALA A 92 -4.562 -2.921 1.557 1.00 0.00 O ATOM 75 CB ALA A 92 -6.238 -2.259 -0.508 1.00 0.00 C ATOM 0 H ALA A 92 -4.464 -2.176 -2.229 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.153 -0.448 -0.004 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -6.771 -2.318 0.441 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -6.863 -1.756 -1.245 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -6.005 -3.265 -0.856 1.00 0.00 H new ATOM 81 N TYR A 93 -2.864 -1.557 1.023 1.00 0.00 N ATOM 82 CA TYR A 93 -2.042 -1.845 2.196 1.00 0.00 C ATOM 83 C TYR A 93 -1.659 -0.509 2.829 1.00 0.00 C ATOM 84 O TYR A 93 -0.805 0.194 2.295 1.00 0.00 O ATOM 85 CB TYR A 93 -0.760 -2.610 1.821 1.00 0.00 C ATOM 86 CG TYR A 93 -0.835 -4.131 1.779 1.00 0.00 C ATOM 87 CD1 TYR A 93 -1.838 -4.799 1.051 1.00 0.00 C ATOM 88 CD2 TYR A 93 0.143 -4.889 2.455 1.00 0.00 C ATOM 89 CE1 TYR A 93 -1.835 -6.201 0.960 1.00 0.00 C ATOM 90 CE2 TYR A 93 0.136 -6.291 2.375 1.00 0.00 C ATOM 91 CZ TYR A 93 -0.846 -6.948 1.619 1.00 0.00 C ATOM 92 OH TYR A 93 -0.846 -8.309 1.540 1.00 0.00 O ATOM 0 H TYR A 93 -2.408 -0.935 0.356 1.00 0.00 H new ATOM 0 HA TYR A 93 -2.610 -2.471 2.884 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.436 -2.262 0.840 1.00 0.00 H new ATOM 0 HB3 TYR A 93 0.018 -2.331 2.532 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -2.614 -4.231 0.560 1.00 0.00 H new ATOM 0 HD2 TYR A 93 0.902 -4.388 3.038 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -2.595 -6.705 0.382 1.00 0.00 H new ATOM 0 HE2 TYR A 93 0.888 -6.864 2.897 1.00 0.00 H new ATOM 0 HH TYR A 93 -0.092 -8.666 2.054 1.00 0.00 H new ATOM 102 N ALA A 94 -2.227 -0.181 3.993 1.00 0.00 N ATOM 103 CA ALA A 94 -1.819 0.996 4.760 1.00 0.00 C ATOM 104 C ALA A 94 -0.307 0.990 5.016 1.00 0.00 C ATOM 105 O ALA A 94 0.345 2.028 4.945 1.00 0.00 O ATOM 106 CB ALA A 94 -2.595 1.043 6.079 1.00 0.00 C ATOM 0 H ALA A 94 -2.977 -0.720 4.426 1.00 0.00 H new ATOM 0 HA ALA A 94 -2.049 1.890 4.181 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -2.290 1.920 6.649 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -3.663 1.099 5.871 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -2.385 0.143 6.657 1.00 0.00 H new ATOM 112 N ALA A 95 0.251 -0.196 5.285 1.00 0.00 N ATOM 113 CA ALA A 95 1.682 -0.398 5.499 1.00 0.00 C ATOM 114 C ALA A 95 2.521 -0.149 4.237 1.00 0.00 C ATOM 115 O ALA A 95 3.744 -0.080 4.324 1.00 0.00 O ATOM 116 CB ALA A 95 1.909 -1.821 6.017 1.00 0.00 C ATOM 0 H ALA A 95 -0.293 -1.056 5.361 1.00 0.00 H new ATOM 0 HA ALA A 95 2.014 0.335 6.234 1.00 0.00 H new ATOM 0 HB1 ALA A 95 2.974 -1.983 6.180 1.00 0.00 H new ATOM 0 HB2 ALA A 95 1.373 -1.956 6.957 1.00 0.00 H new ATOM 0 HB3 ALA A 95 1.541 -2.538 5.283 1.00 0.00 H new ATOM 122 N CYS A 96 1.884 -0.049 3.063 1.00 0.00 N ATOM 123 CA CYS A 96 2.506 0.319 1.796 1.00 0.00 C ATOM 124 C CYS A 96 3.759 -0.505 1.486 1.00 0.00 C ATOM 125 O CYS A 96 4.754 0.014 0.988 1.00 0.00 O ATOM 126 CB CYS A 96 2.792 1.823 1.781 1.00 0.00 C ATOM 127 SG CYS A 96 2.907 2.519 0.118 1.00 0.00 S ATOM 0 H CYS A 96 0.884 -0.230 2.972 1.00 0.00 H new ATOM 0 HA CYS A 96 1.802 0.085 0.997 1.00 0.00 H new ATOM 0 HB2 CYS A 96 2.004 2.340 2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 96 3.726 2.012 2.311 1.00 0.00 H new ATOM 132 N THR A 97 3.703 -1.801 1.800 1.00 0.00 N ATOM 133 CA THR A 97 4.813 -2.731 1.673 1.00 0.00 C ATOM 134 C THR A 97 4.234 -4.047 1.162 1.00 0.00 C ATOM 135 O THR A 97 3.297 -4.559 1.767 1.00 0.00 O ATOM 136 CB THR A 97 5.481 -2.910 3.047 1.00 0.00 C ATOM 137 OG1 THR A 97 5.915 -1.662 3.549 1.00 0.00 O ATOM 138 CG2 THR A 97 6.704 -3.829 2.965 1.00 0.00 C ATOM 0 H THR A 97 2.855 -2.240 2.160 1.00 0.00 H new ATOM 0 HA THR A 97 5.573 -2.368 0.981 1.00 0.00 H new ATOM 0 HB THR A 97 4.734 -3.354 3.705 1.00 0.00 H new ATOM 0 HG1 THR A 97 5.138 -1.133 3.826 1.00 0.00 H new ATOM 0 HG21 THR A 97 7.149 -3.931 3.955 1.00 0.00 H new ATOM 0 HG22 THR A 97 6.398 -4.810 2.601 1.00 0.00 H new ATOM 0 HG23 THR A 97 7.436 -3.400 2.281 1.00 0.00 H new ATOM 146 N GLY A 98 4.768 -4.575 0.055 1.00 0.00 N ATOM 147 CA GLY A 98 4.338 -5.844 -0.520 1.00 0.00 C ATOM 148 C GLY A 98 2.826 -5.887 -0.739 1.00 0.00 C ATOM 149 O GLY A 98 2.156 -6.811 -0.284 1.00 0.00 O ATOM 0 H GLY A 98 5.519 -4.125 -0.469 1.00 0.00 H new ATOM 0 HA2 GLY A 98 4.847 -6.003 -1.471 1.00 0.00 H new ATOM 0 HA3 GLY A 98 4.633 -6.660 0.140 1.00 0.00 H new ATOM 153 N CYS A 99 2.289 -4.887 -1.445 1.00 0.00 N ATOM 154 CA CYS A 99 0.846 -4.726 -1.577 1.00 0.00 C ATOM 155 C CYS A 99 0.304 -5.555 -2.738 1.00 0.00 C ATOM 156 O CYS A 99 0.860 -5.397 -3.867 1.00 0.00 O ATOM 157 CB CYS A 99 0.489 -3.251 -1.775 1.00 0.00 C ATOM 158 SG CYS A 99 -1.300 -3.003 -1.746 1.00 0.00 S ATOM 159 OXT CYS A 99 -0.668 -6.337 -2.492 1.00 0.00 O ATOM 0 H CYS A 99 2.837 -4.178 -1.933 1.00 0.00 H new ATOM 0 HA CYS A 99 0.384 -5.083 -0.657 1.00 0.00 H new ATOM 0 HB2 CYS A 99 0.955 -2.653 -0.992 1.00 0.00 H new ATOM 0 HB3 CYS A 99 0.892 -2.901 -2.725 1.00 0.00 H new TER 164 CYS A 99