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= 0.343 USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0.0478 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 5.414 1.827 -5.503 1.00 0.00 N ATOM 2 CA THR A 87 5.557 2.810 -4.437 1.00 0.00 C ATOM 3 C THR A 87 4.482 2.514 -3.383 1.00 0.00 C ATOM 4 O THR A 87 4.025 1.379 -3.284 1.00 0.00 O ATOM 5 CB THR A 87 5.527 4.241 -5.018 1.00 0.00 C ATOM 6 OG1 THR A 87 5.695 5.199 -3.988 1.00 0.00 O ATOM 7 CG2 THR A 87 4.240 4.563 -5.789 1.00 0.00 C ATOM 0 HA THR A 87 6.524 2.740 -3.940 1.00 0.00 H new ATOM 0 HB THR A 87 6.354 4.289 -5.727 1.00 0.00 H new ATOM 0 HG1 THR A 87 5.675 6.100 -4.373 1.00 0.00 H new ATOM 0 HG21 THR A 87 4.289 5.584 -6.168 1.00 0.00 H new ATOM 0 HG22 THR A 87 4.133 3.870 -6.624 1.00 0.00 H new ATOM 0 HG23 THR A 87 3.383 4.464 -5.123 1.00 0.00 H new ATOM 17 N CYS A 88 4.064 3.513 -2.606 1.00 0.00 N ATOM 18 CA CYS A 88 3.021 3.375 -1.596 1.00 0.00 C ATOM 19 C CYS A 88 1.707 3.887 -2.181 1.00 0.00 C ATOM 20 O CYS A 88 1.322 5.032 -1.947 1.00 0.00 O ATOM 21 CB CYS A 88 3.390 4.147 -0.323 1.00 0.00 C ATOM 22 SG CYS A 88 4.939 3.682 0.491 1.00 0.00 S ATOM 0 H CYS A 88 4.449 4.456 -2.664 1.00 0.00 H new ATOM 0 HA CYS A 88 2.914 2.326 -1.320 1.00 0.00 H new ATOM 0 HB2 CYS A 88 3.441 5.207 -0.571 1.00 0.00 H new ATOM 0 HB3 CYS A 88 2.579 4.026 0.395 1.00 0.00 H new ATOM 27 N GLU A 89 1.031 3.058 -2.979 1.00 0.00 N ATOM 28 CA GLU A 89 -0.201 3.458 -3.640 1.00 0.00 C ATOM 29 C GLU A 89 -1.372 3.474 -2.648 1.00 0.00 C ATOM 30 O GLU A 89 -1.328 2.827 -1.603 1.00 0.00 O ATOM 31 CB GLU A 89 -0.511 2.519 -4.818 1.00 0.00 C ATOM 32 CG GLU A 89 0.620 2.411 -5.856 1.00 0.00 C ATOM 33 CD GLU A 89 1.753 1.470 -5.453 1.00 0.00 C ATOM 34 OE1 GLU A 89 1.584 0.760 -4.438 1.00 0.00 O ATOM 35 OE2 GLU A 89 2.776 1.482 -6.172 1.00 0.00 O ATOM 0 H GLU A 89 1.323 2.102 -3.180 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.066 4.468 -4.027 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -0.726 1.524 -4.428 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -1.415 2.868 -5.318 1.00 0.00 H new ATOM 0 HG2 GLU A 89 0.199 2.070 -6.802 1.00 0.00 H new ATOM 0 HG3 GLU A 89 1.033 3.404 -6.031 1.00 0.00 H new ATOM 42 N ILE A 90 -2.454 4.168 -3.017 1.00 0.00 N ATOM 43 CA ILE A 90 -3.740 4.070 -2.337 1.00 0.00 C ATOM 44 C ILE A 90 -4.286 2.672 -2.650 1.00 0.00 C ATOM 45 O ILE A 90 -4.989 2.482 -3.641 1.00 0.00 O ATOM 46 CB ILE A 90 -4.681 5.202 -2.807 1.00 0.00 C ATOM 47 CG1 ILE A 90 -4.037 6.578 -2.542 1.00 0.00 C ATOM 48 CG2 ILE A 90 -6.038 5.103 -2.089 1.00 0.00 C ATOM 49 CD1 ILE A 90 -4.882 7.745 -3.063 1.00 0.00 C ATOM 0 H ILE A 90 -2.457 4.818 -3.803 1.00 0.00 H new ATOM 0 HA ILE A 90 -3.648 4.194 -1.258 1.00 0.00 H new ATOM 0 HB ILE A 90 -4.845 5.094 -3.879 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -3.881 6.700 -1.470 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -3.054 6.610 -3.013 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -6.690 5.907 -2.431 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -6.499 4.141 -2.314 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -5.888 5.190 -1.013 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -4.376 8.686 -2.847 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -5.016 7.645 -4.140 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -5.856 7.736 -2.574 1.00 0.00 H new ATOM 61 N CYS A 91 -3.876 1.680 -1.860 1.00 0.00 N ATOM 62 CA CYS A 91 -3.961 0.273 -2.226 1.00 0.00 C ATOM 63 C CYS A 91 -4.138 -0.595 -0.982 1.00 0.00 C ATOM 64 O CYS A 91 -3.875 -0.139 0.128 1.00 0.00 O ATOM 65 CB CYS A 91 -2.671 -0.070 -2.972 1.00 0.00 C ATOM 66 SG CYS A 91 -2.392 -1.799 -3.393 1.00 0.00 S ATOM 0 H CYS A 91 -3.471 1.837 -0.937 1.00 0.00 H new ATOM 0 HA CYS A 91 -4.826 0.082 -2.862 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -2.652 0.509 -3.895 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -1.831 0.269 -2.366 1.00 0.00 H new ATOM 71 N ALA A 92 -4.605 -1.836 -1.180 1.00 0.00 N ATOM 72 CA ALA A 92 -4.918 -2.816 -0.143 1.00 0.00 C ATOM 73 C ALA A 92 -3.908 -2.817 1.006 1.00 0.00 C ATOM 74 O ALA A 92 -4.301 -2.786 2.172 1.00 0.00 O ATOM 75 CB ALA A 92 -5.011 -4.207 -0.780 1.00 0.00 C ATOM 0 H ALA A 92 -4.782 -2.197 -2.118 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.875 -2.537 0.297 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -5.244 -4.944 -0.012 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -5.796 -4.209 -1.536 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -4.058 -4.458 -1.246 1.00 0.00 H new ATOM 81 N TYR A 93 -2.608 -2.835 0.694 1.00 0.00 N ATOM 82 CA TYR A 93 -1.593 -2.635 1.717 1.00 0.00 C ATOM 83 C TYR A 93 -1.585 -1.167 2.136 1.00 0.00 C ATOM 84 O TYR A 93 -0.724 -0.389 1.730 1.00 0.00 O ATOM 85 CB TYR A 93 -0.213 -3.102 1.258 1.00 0.00 C ATOM 86 CG TYR A 93 -0.137 -4.585 0.953 1.00 0.00 C ATOM 87 CD1 TYR A 93 -0.428 -5.065 -0.338 1.00 0.00 C ATOM 88 CD2 TYR A 93 0.221 -5.491 1.970 1.00 0.00 C ATOM 89 CE1 TYR A 93 -0.309 -6.436 -0.623 1.00 0.00 C ATOM 90 CE2 TYR A 93 0.335 -6.862 1.684 1.00 0.00 C ATOM 91 CZ TYR A 93 0.083 -7.333 0.384 1.00 0.00 C ATOM 92 OH TYR A 93 0.217 -8.657 0.095 1.00 0.00 O ATOM 0 H TYR A 93 -2.244 -2.984 -0.247 1.00 0.00 H new ATOM 0 HA TYR A 93 -1.843 -3.250 2.582 1.00 0.00 H new ATOM 0 HB2 TYR A 93 0.071 -2.543 0.367 1.00 0.00 H new ATOM 0 HB3 TYR A 93 0.517 -2.862 2.031 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -0.743 -4.379 -1.110 1.00 0.00 H new ATOM 0 HD2 TYR A 93 0.408 -5.132 2.971 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -0.519 -6.800 -1.618 1.00 0.00 H new ATOM 0 HE2 TYR A 93 0.616 -7.554 2.464 1.00 0.00 H new ATOM 0 HH TYR A 93 0.495 -9.141 0.900 1.00 0.00 H new ATOM 102 N ALA A 94 -2.551 -0.811 2.980 1.00 0.00 N ATOM 103 CA ALA A 94 -2.749 0.538 3.489 1.00 0.00 C ATOM 104 C ALA A 94 -1.444 1.101 4.055 1.00 0.00 C ATOM 105 O ALA A 94 -1.098 2.252 3.808 1.00 0.00 O ATOM 106 CB ALA A 94 -3.848 0.521 4.554 1.00 0.00 C ATOM 0 H ALA A 94 -3.237 -1.476 3.337 1.00 0.00 H new ATOM 0 HA ALA A 94 -3.058 1.189 2.671 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -3.999 1.530 4.937 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -4.776 0.158 4.113 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -3.553 -0.137 5.371 1.00 0.00 H new ATOM 112 N ALA A 95 -0.694 0.266 4.779 1.00 0.00 N ATOM 113 CA ALA A 95 0.599 0.628 5.345 1.00 0.00 C ATOM 114 C ALA A 95 1.746 0.460 4.336 1.00 0.00 C ATOM 115 O ALA A 95 2.870 0.194 4.750 1.00 0.00 O ATOM 116 CB ALA A 95 0.835 -0.208 6.607 1.00 0.00 C ATOM 0 H ALA A 95 -0.975 -0.692 4.989 1.00 0.00 H new ATOM 0 HA ALA A 95 0.584 1.687 5.604 1.00 0.00 H new ATOM 0 HB1 ALA A 95 1.800 0.053 7.041 1.00 0.00 H new ATOM 0 HB2 ALA A 95 0.045 -0.006 7.330 1.00 0.00 H new ATOM 0 HB3 ALA A 95 0.828 -1.267 6.349 1.00 0.00 H new ATOM 122 N CYS A 96 1.484 0.609 3.030 1.00 0.00 N ATOM 123 CA CYS A 96 2.456 0.579 1.935 1.00 0.00 C ATOM 124 C CYS A 96 2.979 -0.831 1.650 1.00 0.00 C ATOM 125 O CYS A 96 2.803 -1.366 0.553 1.00 0.00 O ATOM 126 CB CYS A 96 3.621 1.545 2.184 1.00 0.00 C ATOM 127 SG CYS A 96 4.732 1.635 0.768 1.00 0.00 S ATOM 0 H CYS A 96 0.533 0.762 2.693 1.00 0.00 H new ATOM 0 HA CYS A 96 1.919 0.911 1.047 1.00 0.00 H new ATOM 0 HB2 CYS A 96 3.229 2.538 2.402 1.00 0.00 H new ATOM 0 HB3 CYS A 96 4.179 1.223 3.063 1.00 0.00 H new ATOM 132 N THR A 97 3.658 -1.407 2.643 1.00 0.00 N ATOM 133 CA THR A 97 4.493 -2.591 2.572 1.00 0.00 C ATOM 134 C THR A 97 3.768 -3.787 1.951 1.00 0.00 C ATOM 135 O THR A 97 3.164 -4.590 2.659 1.00 0.00 O ATOM 136 CB THR A 97 4.983 -2.890 3.997 1.00 0.00 C ATOM 137 OG1 THR A 97 5.410 -1.673 4.580 1.00 0.00 O ATOM 138 CG2 THR A 97 6.148 -3.881 4.005 1.00 0.00 C ATOM 0 H THR A 97 3.631 -1.023 3.587 1.00 0.00 H new ATOM 0 HA THR A 97 5.339 -2.406 1.911 1.00 0.00 H new ATOM 0 HB THR A 97 4.163 -3.338 4.559 1.00 0.00 H new ATOM 0 HG1 THR A 97 5.726 -1.840 5.492 1.00 0.00 H new ATOM 0 HG21 THR A 97 6.463 -4.064 5.032 1.00 0.00 H new ATOM 0 HG22 THR A 97 5.831 -4.819 3.550 1.00 0.00 H new ATOM 0 HG23 THR A 97 6.982 -3.467 3.438 1.00 0.00 H new ATOM 146 N GLY A 98 3.871 -3.919 0.627 1.00 0.00 N ATOM 147 CA GLY A 98 3.321 -5.035 -0.123 1.00 0.00 C ATOM 148 C GLY A 98 2.787 -4.582 -1.475 1.00 0.00 C ATOM 149 O GLY A 98 2.846 -5.350 -2.432 1.00 0.00 O ATOM 0 H GLY A 98 4.350 -3.236 0.040 1.00 0.00 H new ATOM 0 HA2 GLY A 98 4.091 -5.793 -0.269 1.00 0.00 H new ATOM 0 HA3 GLY A 98 2.519 -5.501 0.450 1.00 0.00 H new ATOM 153 N CYS A 99 2.269 -3.351 -1.573 1.00 0.00 N ATOM 154 CA CYS A 99 1.749 -2.849 -2.844 1.00 0.00 C ATOM 155 C CYS A 99 2.850 -2.161 -3.654 1.00 0.00 C ATOM 156 O CYS A 99 3.819 -1.659 -3.006 1.00 0.00 O ATOM 157 CB CYS A 99 0.557 -1.918 -2.625 1.00 0.00 C ATOM 158 SG CYS A 99 -0.445 -1.747 -4.120 1.00 0.00 S ATOM 159 OXT CYS A 99 2.728 -2.164 -4.918 1.00 0.00 O ATOM 0 H CYS A 99 2.201 -2.694 -0.796 1.00 0.00 H new ATOM 0 HA CYS A 99 1.396 -3.704 -3.421 1.00 0.00 H new ATOM 0 HB2 CYS A 99 -0.062 -2.304 -1.815 1.00 0.00 H new ATOM 0 HB3 CYS A 99 0.915 -0.937 -2.313 1.00 0.00 H new TER 164 CYS A 99