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 -55:sc= 0.617 USER MOD Single : A 93 TYR OH : rot 30:sc= 0 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0.341 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 3.779 6.137 0.110 1.00 0.00 N ATOM 2 CA THR A 87 2.784 6.655 1.047 1.00 0.00 C ATOM 3 C THR A 87 1.571 5.717 1.123 1.00 0.00 C ATOM 4 O THR A 87 0.425 6.140 0.958 1.00 0.00 O ATOM 5 CB THR A 87 2.426 8.112 0.684 1.00 0.00 C ATOM 6 OG1 THR A 87 1.401 8.590 1.528 1.00 0.00 O ATOM 7 CG2 THR A 87 1.983 8.305 -0.773 1.00 0.00 C ATOM 0 HA THR A 87 3.200 6.681 2.054 1.00 0.00 H new ATOM 0 HB THR A 87 3.348 8.677 0.821 1.00 0.00 H new ATOM 0 HG1 THR A 87 0.631 7.985 1.483 1.00 0.00 H new ATOM 0 HG21 THR A 87 1.750 9.356 -0.946 1.00 0.00 H new ATOM 0 HG22 THR A 87 2.787 7.997 -1.442 1.00 0.00 H new ATOM 0 HG23 THR A 87 1.097 7.700 -0.967 1.00 0.00 H new ATOM 17 N CYS A 88 1.807 4.436 1.411 1.00 0.00 N ATOM 18 CA CYS A 88 0.801 3.381 1.374 1.00 0.00 C ATOM 19 C CYS A 88 -0.053 3.374 2.643 1.00 0.00 C ATOM 20 O CYS A 88 -0.295 2.319 3.226 1.00 0.00 O ATOM 21 CB CYS A 88 1.499 2.037 1.140 1.00 0.00 C ATOM 22 SG CYS A 88 2.099 1.804 -0.540 1.00 0.00 S ATOM 0 H CYS A 88 2.730 4.098 1.684 1.00 0.00 H new ATOM 0 HA CYS A 88 0.112 3.567 0.550 1.00 0.00 H new ATOM 0 HB2 CYS A 88 2.339 1.951 1.830 1.00 0.00 H new ATOM 0 HB3 CYS A 88 0.805 1.232 1.381 1.00 0.00 H new ATOM 27 N GLU A 89 -0.557 4.544 3.045 1.00 0.00 N ATOM 28 CA GLU A 89 -1.346 4.721 4.259 1.00 0.00 C ATOM 29 C GLU A 89 -2.516 3.733 4.280 1.00 0.00 C ATOM 30 O GLU A 89 -2.759 3.068 5.283 1.00 0.00 O ATOM 31 CB GLU A 89 -1.825 6.180 4.334 1.00 0.00 C ATOM 32 CG GLU A 89 -2.586 6.501 5.631 1.00 0.00 C ATOM 33 CD GLU A 89 -1.738 6.299 6.885 1.00 0.00 C ATOM 34 OE1 GLU A 89 -0.573 6.752 6.864 1.00 0.00 O ATOM 35 OE2 GLU A 89 -2.272 5.702 7.844 1.00 0.00 O ATOM 0 H GLU A 89 -0.423 5.410 2.523 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.736 4.513 5.138 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -0.964 6.843 4.252 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -2.470 6.388 3.481 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -2.933 7.534 5.596 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -3.472 5.869 5.692 1.00 0.00 H new ATOM 42 N ILE A 90 -3.220 3.633 3.151 1.00 0.00 N ATOM 43 CA ILE A 90 -4.330 2.709 2.956 1.00 0.00 C ATOM 44 C ILE A 90 -3.897 1.537 2.063 1.00 0.00 C ATOM 45 O ILE A 90 -4.690 1.049 1.263 1.00 0.00 O ATOM 46 CB ILE A 90 -5.544 3.477 2.393 1.00 0.00 C ATOM 47 CG1 ILE A 90 -5.210 4.201 1.072 1.00 0.00 C ATOM 48 CG2 ILE A 90 -6.050 4.474 3.447 1.00 0.00 C ATOM 49 CD1 ILE A 90 -6.462 4.725 0.363 1.00 0.00 C ATOM 0 H ILE A 90 -3.027 4.207 2.330 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.631 2.276 3.910 1.00 0.00 H new ATOM 0 HB ILE A 90 -6.328 2.755 2.166 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -4.536 5.033 1.277 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -4.680 3.517 0.410 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -6.908 5.018 3.051 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -6.346 3.934 4.346 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -5.255 5.179 3.692 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -6.174 5.226 -0.561 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -7.125 3.891 0.132 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -6.979 5.431 1.013 1.00 0.00 H new ATOM 61 N CYS A 91 -2.638 1.095 2.179 1.00 0.00 N ATOM 62 CA CYS A 91 -2.074 0.030 1.352 1.00 0.00 C ATOM 63 C CYS A 91 -2.266 0.355 -0.134 1.00 0.00 C ATOM 64 O CYS A 91 -2.712 -0.474 -0.921 1.00 0.00 O ATOM 65 CB CYS A 91 -2.653 -1.336 1.735 1.00 0.00 C ATOM 66 SG CYS A 91 -2.341 -1.858 3.434 1.00 0.00 S ATOM 0 H CYS A 91 -1.978 1.474 2.859 1.00 0.00 H new ATOM 0 HA CYS A 91 -1.001 -0.029 1.537 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -3.730 -1.314 1.571 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -2.243 -2.088 1.060 1.00 0.00 H new ATOM 71 N ALA A 92 -1.946 1.601 -0.497 1.00 0.00 N ATOM 72 CA ALA A 92 -2.346 2.202 -1.762 1.00 0.00 C ATOM 73 C ALA A 92 -1.824 1.443 -2.984 1.00 0.00 C ATOM 74 O ALA A 92 -2.559 1.247 -3.948 1.00 0.00 O ATOM 75 CB ALA A 92 -1.875 3.659 -1.798 1.00 0.00 C ATOM 0 H ALA A 92 -1.394 2.225 0.092 1.00 0.00 H new ATOM 0 HA ALA A 92 -3.433 2.152 -1.817 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -2.172 4.114 -2.743 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -2.328 4.208 -0.973 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -0.790 3.693 -1.704 1.00 0.00 H new ATOM 81 N TYR A 93 -0.538 1.084 -2.980 1.00 0.00 N ATOM 82 CA TYR A 93 0.130 0.529 -4.151 1.00 0.00 C ATOM 83 C TYR A 93 0.209 -0.988 -4.024 1.00 0.00 C ATOM 84 O TYR A 93 0.538 -1.490 -2.955 1.00 0.00 O ATOM 85 CB TYR A 93 1.541 1.127 -4.277 1.00 0.00 C ATOM 86 CG TYR A 93 1.639 2.640 -4.163 1.00 0.00 C ATOM 87 CD1 TYR A 93 0.605 3.475 -4.633 1.00 0.00 C ATOM 88 CD2 TYR A 93 2.782 3.216 -3.576 1.00 0.00 C ATOM 89 CE1 TYR A 93 0.680 4.865 -4.445 1.00 0.00 C ATOM 90 CE2 TYR A 93 2.862 4.608 -3.405 1.00 0.00 C ATOM 91 CZ TYR A 93 1.807 5.431 -3.826 1.00 0.00 C ATOM 92 OH TYR A 93 1.888 6.777 -3.635 1.00 0.00 O ATOM 0 H TYR A 93 0.066 1.171 -2.163 1.00 0.00 H new ATOM 0 HA TYR A 93 -0.439 0.780 -5.046 1.00 0.00 H new ATOM 0 HB2 TYR A 93 2.172 0.683 -3.507 1.00 0.00 H new ATOM 0 HB3 TYR A 93 1.956 0.828 -5.240 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -0.247 3.045 -5.139 1.00 0.00 H new ATOM 0 HD2 TYR A 93 3.599 2.586 -3.257 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -0.129 5.499 -4.776 1.00 0.00 H new ATOM 0 HE2 TYR A 93 3.738 5.045 -2.948 1.00 0.00 H new ATOM 0 HH TYR A 93 0.987 7.146 -3.521 1.00 0.00 H new ATOM 102 N ALA A 94 -0.018 -1.719 -5.120 1.00 0.00 N ATOM 103 CA ALA A 94 0.098 -3.176 -5.147 1.00 0.00 C ATOM 104 C ALA A 94 1.451 -3.653 -4.601 1.00 0.00 C ATOM 105 O ALA A 94 1.533 -4.696 -3.957 1.00 0.00 O ATOM 106 CB ALA A 94 -0.116 -3.678 -6.577 1.00 0.00 C ATOM 0 H ALA A 94 -0.288 -1.313 -6.016 1.00 0.00 H new ATOM 0 HA ALA A 94 -0.671 -3.592 -4.496 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -0.030 -4.764 -6.598 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -1.108 -3.386 -6.920 1.00 0.00 H new ATOM 0 HB3 ALA A 94 0.638 -3.241 -7.232 1.00 0.00 H new ATOM 112 N ALA A 95 2.511 -2.877 -4.855 1.00 0.00 N ATOM 113 CA ALA A 95 3.841 -3.117 -4.308 1.00 0.00 C ATOM 114 C ALA A 95 3.803 -3.280 -2.784 1.00 0.00 C ATOM 115 O ALA A 95 4.501 -4.127 -2.229 1.00 0.00 O ATOM 116 CB ALA A 95 4.764 -1.960 -4.700 1.00 0.00 C ATOM 0 H ALA A 95 2.463 -2.054 -5.456 1.00 0.00 H new ATOM 0 HA ALA A 95 4.224 -4.049 -4.724 1.00 0.00 H new ATOM 0 HB1 ALA A 95 5.760 -2.135 -4.293 1.00 0.00 H new ATOM 0 HB2 ALA A 95 4.822 -1.893 -5.786 1.00 0.00 H new ATOM 0 HB3 ALA A 95 4.368 -1.027 -4.300 1.00 0.00 H new ATOM 122 N CYS A 96 2.975 -2.483 -2.102 1.00 0.00 N ATOM 123 CA CYS A 96 2.765 -2.560 -0.662 1.00 0.00 C ATOM 124 C CYS A 96 1.844 -3.745 -0.372 1.00 0.00 C ATOM 125 O CYS A 96 0.714 -3.579 0.079 1.00 0.00 O ATOM 126 CB CYS A 96 2.201 -1.229 -0.151 1.00 0.00 C ATOM 127 SG CYS A 96 3.346 0.159 -0.337 1.00 0.00 S ATOM 0 H CYS A 96 2.422 -1.752 -2.550 1.00 0.00 H new ATOM 0 HA CYS A 96 3.704 -2.726 -0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 96 1.280 -1.004 -0.688 1.00 0.00 H new ATOM 0 HB3 CYS A 96 1.939 -1.335 0.902 1.00 0.00 H new ATOM 132 N THR A 97 2.345 -4.946 -0.671 1.00 0.00 N ATOM 133 CA THR A 97 1.624 -6.201 -0.526 1.00 0.00 C ATOM 134 C THR A 97 1.561 -6.619 0.950 1.00 0.00 C ATOM 135 O THR A 97 1.775 -5.809 1.853 1.00 0.00 O ATOM 136 CB THR A 97 2.250 -7.259 -1.457 1.00 0.00 C ATOM 137 OG1 THR A 97 1.480 -8.447 -1.443 1.00 0.00 O ATOM 138 CG2 THR A 97 3.699 -7.605 -1.091 1.00 0.00 C ATOM 0 H THR A 97 3.291 -5.069 -1.031 1.00 0.00 H new ATOM 0 HA THR A 97 0.586 -6.086 -0.837 1.00 0.00 H new ATOM 0 HB THR A 97 2.256 -6.816 -2.453 1.00 0.00 H new ATOM 0 HG1 THR A 97 1.888 -9.109 -2.040 1.00 0.00 H new ATOM 0 HG21 THR A 97 4.080 -8.355 -1.784 1.00 0.00 H new ATOM 0 HG22 THR A 97 4.314 -6.707 -1.153 1.00 0.00 H new ATOM 0 HG23 THR A 97 3.734 -7.999 -0.075 1.00 0.00 H new ATOM 146 N GLY A 98 1.215 -7.880 1.213 1.00 0.00 N ATOM 147 CA GLY A 98 0.944 -8.383 2.555 1.00 0.00 C ATOM 148 C GLY A 98 -0.443 -7.930 3.010 1.00 0.00 C ATOM 149 O GLY A 98 -1.274 -8.753 3.384 1.00 0.00 O ATOM 0 H GLY A 98 1.114 -8.589 0.487 1.00 0.00 H new ATOM 0 HA2 GLY A 98 1.002 -9.471 2.563 1.00 0.00 H new ATOM 0 HA3 GLY A 98 1.701 -8.018 3.249 1.00 0.00 H new ATOM 153 N CYS A 99 -0.688 -6.618 2.934 1.00 0.00 N ATOM 154 CA CYS A 99 -2.000 -5.982 3.014 1.00 0.00 C ATOM 155 C CYS A 99 -3.086 -6.832 2.349 1.00 0.00 C ATOM 156 O CYS A 99 -4.127 -7.082 3.033 1.00 0.00 O ATOM 157 CB CYS A 99 -1.937 -4.622 2.322 1.00 0.00 C ATOM 158 SG CYS A 99 -0.945 -3.364 3.160 1.00 0.00 S ATOM 159 OXT CYS A 99 -2.880 -7.198 1.151 1.00 0.00 O ATOM 0 H CYS A 99 0.063 -5.940 2.809 1.00 0.00 H new ATOM 0 HA CYS A 99 -2.258 -5.870 4.067 1.00 0.00 H new ATOM 0 HB2 CYS A 99 -1.538 -4.764 1.317 1.00 0.00 H new ATOM 0 HB3 CYS A 99 -2.953 -4.243 2.211 1.00 0.00 H new TER 164 CYS A 99