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 180:sc= 0.295 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 88 1.817 3.694 1.402 1.00 0.00 N ATOM 18 CA CYS A 88 1.071 2.514 1.825 1.00 0.00 C ATOM 19 C CYS A 88 0.167 2.803 3.022 1.00 0.00 C ATOM 20 O CYS A 88 -0.299 1.860 3.656 1.00 0.00 O ATOM 21 CB CYS A 88 2.033 1.352 2.124 1.00 0.00 C ATOM 22 SG CYS A 88 3.011 0.771 0.720 1.00 0.00 S ATOM 0 HA CYS A 88 0.419 2.224 1.002 1.00 0.00 H new ATOM 0 HB2 CYS A 88 2.715 1.662 2.916 1.00 0.00 H new ATOM 0 HB3 CYS A 88 1.454 0.514 2.512 1.00 0.00 H new ATOM 27 N GLU A 89 -0.138 4.076 3.311 1.00 0.00 N ATOM 28 CA GLU A 89 -0.983 4.450 4.445 1.00 0.00 C ATOM 29 C GLU A 89 -2.305 3.679 4.417 1.00 0.00 C ATOM 30 O GLU A 89 -2.764 3.187 5.444 1.00 0.00 O ATOM 31 CB GLU A 89 -1.215 5.970 4.432 1.00 0.00 C ATOM 32 CG GLU A 89 -1.999 6.480 5.650 1.00 0.00 C ATOM 33 CD GLU A 89 -1.274 6.229 6.971 1.00 0.00 C ATOM 34 OE1 GLU A 89 -0.053 6.499 7.011 1.00 0.00 O ATOM 35 OE2 GLU A 89 -1.953 5.779 7.919 1.00 0.00 O ATOM 0 H GLU A 89 0.195 4.870 2.765 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.477 4.185 5.373 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -0.251 6.476 4.392 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -1.754 6.240 3.524 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -2.180 7.549 5.538 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -2.974 5.993 5.678 1.00 0.00 H new ATOM 42 N ILE A 90 -2.897 3.564 3.225 1.00 0.00 N ATOM 43 CA ILE A 90 -4.078 2.748 2.969 1.00 0.00 C ATOM 44 C ILE A 90 -3.747 1.658 1.941 1.00 0.00 C ATOM 45 O ILE A 90 -4.602 1.278 1.148 1.00 0.00 O ATOM 46 CB ILE A 90 -5.249 3.654 2.532 1.00 0.00 C ATOM 47 CG1 ILE A 90 -4.900 4.479 1.278 1.00 0.00 C ATOM 48 CG2 ILE A 90 -5.648 4.571 3.698 1.00 0.00 C ATOM 49 CD1 ILE A 90 -6.113 5.218 0.706 1.00 0.00 C ATOM 0 H ILE A 90 -2.557 4.049 2.394 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.391 2.237 3.880 1.00 0.00 H new ATOM 0 HB ILE A 90 -6.094 3.019 2.266 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -4.123 5.201 1.527 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -4.488 3.818 0.515 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -6.475 5.211 3.391 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -5.956 3.964 4.549 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -4.797 5.189 3.982 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -5.812 5.783 -0.176 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -6.882 4.496 0.429 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -6.510 5.901 1.457 1.00 0.00 H new ATOM 61 N CYS A 91 -2.498 1.169 1.951 1.00 0.00 N ATOM 62 CA CYS A 91 -1.979 0.173 1.012 1.00 0.00 C ATOM 63 C CYS A 91 -2.426 0.460 -0.426 1.00 0.00 C ATOM 64 O CYS A 91 -3.000 -0.393 -1.097 1.00 0.00 O ATOM 65 CB CYS A 91 -2.340 -1.240 1.483 1.00 0.00 C ATOM 66 SG CYS A 91 -1.375 -1.807 2.900 1.00 0.00 S ATOM 0 H CYS A 91 -1.803 1.467 2.635 1.00 0.00 H new ATOM 0 HA CYS A 91 -0.891 0.240 0.999 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -3.398 -1.267 1.742 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -2.197 -1.936 0.656 1.00 0.00 H new ATOM 71 N ALA A 92 -2.169 1.685 -0.898 1.00 0.00 N ATOM 72 CA ALA A 92 -2.741 2.180 -2.144 1.00 0.00 C ATOM 73 C ALA A 92 -2.187 1.450 -3.371 1.00 0.00 C ATOM 74 O ALA A 92 -2.920 1.190 -4.321 1.00 0.00 O ATOM 75 CB ALA A 92 -2.492 3.687 -2.253 1.00 0.00 C ATOM 0 H ALA A 92 -1.561 2.354 -0.426 1.00 0.00 H new ATOM 0 HA ALA A 92 -3.813 1.984 -2.123 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -2.919 4.060 -3.184 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -2.960 4.195 -1.410 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -1.419 3.880 -2.243 1.00 0.00 H new ATOM 81 N TYR A 93 -0.883 1.164 -3.372 1.00 0.00 N ATOM 82 CA TYR A 93 -0.183 0.603 -4.519 1.00 0.00 C ATOM 83 C TYR A 93 -0.025 -0.905 -4.346 1.00 0.00 C ATOM 84 O TYR A 93 0.162 -1.379 -3.231 1.00 0.00 O ATOM 85 CB TYR A 93 1.195 1.263 -4.652 1.00 0.00 C ATOM 86 CG TYR A 93 1.132 2.764 -4.853 1.00 0.00 C ATOM 87 CD1 TYR A 93 1.055 3.619 -3.739 1.00 0.00 C ATOM 88 CD2 TYR A 93 1.127 3.306 -6.150 1.00 0.00 C ATOM 89 CE1 TYR A 93 0.923 5.006 -3.919 1.00 0.00 C ATOM 90 CE2 TYR A 93 1.026 4.697 -6.331 1.00 0.00 C ATOM 91 CZ TYR A 93 0.910 5.544 -5.217 1.00 0.00 C ATOM 92 OH TYR A 93 0.786 6.889 -5.403 1.00 0.00 O ATOM 0 H TYR A 93 -0.280 1.319 -2.564 1.00 0.00 H new ATOM 0 HA TYR A 93 -0.762 0.794 -5.423 1.00 0.00 H new ATOM 0 HB2 TYR A 93 1.779 1.049 -3.757 1.00 0.00 H new ATOM 0 HB3 TYR A 93 1.724 0.814 -5.493 1.00 0.00 H new ATOM 0 HD1 TYR A 93 1.098 3.208 -2.741 1.00 0.00 H new ATOM 0 HD2 TYR A 93 1.201 2.654 -7.008 1.00 0.00 H new ATOM 0 HE1 TYR A 93 0.832 5.657 -3.062 1.00 0.00 H new ATOM 0 HE2 TYR A 93 1.038 5.114 -7.327 1.00 0.00 H new ATOM 0 HH TYR A 93 0.797 7.089 -6.362 1.00 0.00 H new ATOM 102 N ALA A 94 -0.027 -1.653 -5.454 1.00 0.00 N ATOM 103 CA ALA A 94 0.189 -3.099 -5.449 1.00 0.00 C ATOM 104 C ALA A 94 1.489 -3.485 -4.732 1.00 0.00 C ATOM 105 O ALA A 94 1.574 -4.546 -4.121 1.00 0.00 O ATOM 106 CB ALA A 94 0.194 -3.618 -6.890 1.00 0.00 C ATOM 0 H ALA A 94 -0.180 -1.267 -6.386 1.00 0.00 H new ATOM 0 HA ALA A 94 -0.628 -3.562 -4.895 1.00 0.00 H new ATOM 0 HB1 ALA A 94 0.355 -4.696 -6.888 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -0.764 -3.395 -7.360 1.00 0.00 H new ATOM 0 HB3 ALA A 94 0.994 -3.133 -7.449 1.00 0.00 H new ATOM 112 N ALA A 95 2.501 -2.612 -4.798 1.00 0.00 N ATOM 113 CA ALA A 95 3.756 -2.764 -4.072 1.00 0.00 C ATOM 114 C ALA A 95 3.534 -2.985 -2.570 1.00 0.00 C ATOM 115 O ALA A 95 4.331 -3.659 -1.917 1.00 0.00 O ATOM 116 CB ALA A 95 4.615 -1.517 -4.303 1.00 0.00 C ATOM 0 H ALA A 95 2.465 -1.767 -5.369 1.00 0.00 H new ATOM 0 HA ALA A 95 4.265 -3.651 -4.450 1.00 0.00 H new ATOM 0 HB1 ALA A 95 5.557 -1.619 -3.764 1.00 0.00 H new ATOM 0 HB2 ALA A 95 4.816 -1.406 -5.368 1.00 0.00 H new ATOM 0 HB3 ALA A 95 4.084 -0.637 -3.941 1.00 0.00 H new ATOM 122 N CYS A 96 2.468 -2.404 -2.012 1.00 0.00 N ATOM 123 CA CYS A 96 2.129 -2.490 -0.601 1.00 0.00 C ATOM 124 C CYS A 96 1.593 -3.887 -0.293 1.00 0.00 C ATOM 125 O CYS A 96 0.397 -4.070 -0.076 1.00 0.00 O ATOM 126 CB CYS A 96 1.106 -1.406 -0.237 1.00 0.00 C ATOM 127 SG CYS A 96 1.564 0.285 -0.686 1.00 0.00 S ATOM 0 H CYS A 96 1.803 -1.847 -2.549 1.00 0.00 H new ATOM 0 HA CYS A 96 3.020 -2.321 0.003 1.00 0.00 H new ATOM 0 HB2 CYS A 96 0.160 -1.648 -0.721 1.00 0.00 H new ATOM 0 HB3 CYS A 96 0.932 -1.443 0.838 1.00 0.00 H new ATOM 132 N THR A 97 2.486 -4.878 -0.291 1.00 0.00 N ATOM 133 CA THR A 97 2.153 -6.259 0.023 1.00 0.00 C ATOM 134 C THR A 97 1.769 -6.413 1.503 1.00 0.00 C ATOM 135 O THR A 97 1.621 -5.436 2.239 1.00 0.00 O ATOM 136 CB THR A 97 3.304 -7.182 -0.417 1.00 0.00 C ATOM 137 OG1 THR A 97 2.926 -8.539 -0.268 1.00 0.00 O ATOM 138 CG2 THR A 97 4.600 -6.934 0.365 1.00 0.00 C ATOM 0 H THR A 97 3.472 -4.737 -0.511 1.00 0.00 H new ATOM 0 HA THR A 97 1.269 -6.562 -0.538 1.00 0.00 H new ATOM 0 HB THR A 97 3.501 -6.953 -1.464 1.00 0.00 H new ATOM 0 HG1 THR A 97 3.664 -9.117 -0.552 1.00 0.00 H new ATOM 0 HG21 THR A 97 5.375 -7.614 0.011 1.00 0.00 H new ATOM 0 HG22 THR A 97 4.924 -5.904 0.214 1.00 0.00 H new ATOM 0 HG23 THR A 97 4.423 -7.107 1.427 1.00 0.00 H new ATOM 146 N GLY A 98 1.570 -7.656 1.945 1.00 0.00 N ATOM 147 CA GLY A 98 1.007 -7.972 3.251 1.00 0.00 C ATOM 148 C GLY A 98 -0.497 -7.704 3.236 1.00 0.00 C ATOM 149 O GLY A 98 -1.297 -8.620 3.414 1.00 0.00 O ATOM 0 H GLY A 98 1.801 -8.482 1.393 1.00 0.00 H new ATOM 0 HA2 GLY A 98 1.199 -9.016 3.498 1.00 0.00 H new ATOM 0 HA3 GLY A 98 1.487 -7.369 4.021 1.00 0.00 H new ATOM 153 N CYS A 99 -0.879 -6.452 2.967 1.00 0.00 N ATOM 154 CA CYS A 99 -2.235 -6.090 2.573 1.00 0.00 C ATOM 155 C CYS A 99 -2.686 -6.949 1.388 1.00 0.00 C ATOM 156 O CYS A 99 -1.835 -7.170 0.472 1.00 0.00 O ATOM 157 CB CYS A 99 -2.282 -4.610 2.185 1.00 0.00 C ATOM 158 SG CYS A 99 -2.454 -3.453 3.559 1.00 0.00 S ATOM 159 OXT CYS A 99 -3.888 -7.357 1.396 1.00 0.00 O ATOM 0 H CYS A 99 -0.244 -5.655 3.019 1.00 0.00 H new ATOM 0 HA CYS A 99 -2.907 -6.265 3.413 1.00 0.00 H new ATOM 0 HB2 CYS A 99 -1.371 -4.366 1.639 1.00 0.00 H new ATOM 0 HB3 CYS A 99 -3.115 -4.458 1.498 1.00 0.00 H new