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 -60:sc= 0.655 USER MOD Single : A 93 TYR OH : rot -63:sc= 0.746 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0.049 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 3.953 5.037 0.061 1.00 0.00 N ATOM 2 CA THR A 87 2.894 5.719 0.805 1.00 0.00 C ATOM 3 C THR A 87 1.742 4.748 1.091 1.00 0.00 C ATOM 4 O THR A 87 0.589 5.002 0.741 1.00 0.00 O ATOM 5 CB THR A 87 2.463 7.015 0.083 1.00 0.00 C ATOM 6 OG1 THR A 87 1.335 7.583 0.714 1.00 0.00 O ATOM 7 CG2 THR A 87 2.134 6.833 -1.402 1.00 0.00 C ATOM 0 HA THR A 87 3.271 6.039 1.776 1.00 0.00 H new ATOM 0 HB THR A 87 3.331 7.671 0.148 1.00 0.00 H new ATOM 0 HG1 THR A 87 0.592 6.945 0.692 1.00 0.00 H new ATOM 0 HG21 THR A 87 1.841 7.792 -1.830 1.00 0.00 H new ATOM 0 HG22 THR A 87 3.012 6.455 -1.926 1.00 0.00 H new ATOM 0 HG23 THR A 87 1.314 6.123 -1.509 1.00 0.00 H new ATOM 17 N CYS A 88 2.034 3.637 1.769 1.00 0.00 N ATOM 18 CA CYS A 88 1.100 2.532 1.962 1.00 0.00 C ATOM 19 C CYS A 88 0.070 2.817 3.061 1.00 0.00 C ATOM 20 O CYS A 88 -0.388 1.889 3.724 1.00 0.00 O ATOM 21 CB CYS A 88 1.885 1.244 2.252 1.00 0.00 C ATOM 22 SG CYS A 88 2.932 0.677 0.895 1.00 0.00 S ATOM 0 H CYS A 88 2.942 3.479 2.206 1.00 0.00 H new ATOM 0 HA CYS A 88 0.530 2.408 1.041 1.00 0.00 H new ATOM 0 HB2 CYS A 88 2.509 1.405 3.131 1.00 0.00 H new ATOM 0 HB3 CYS A 88 1.179 0.453 2.503 1.00 0.00 H new ATOM 27 N GLU A 89 -0.350 4.074 3.227 1.00 0.00 N ATOM 28 CA GLU A 89 -1.208 4.500 4.329 1.00 0.00 C ATOM 29 C GLU A 89 -2.518 3.708 4.334 1.00 0.00 C ATOM 30 O GLU A 89 -3.002 3.297 5.384 1.00 0.00 O ATOM 31 CB GLU A 89 -1.483 6.011 4.248 1.00 0.00 C ATOM 32 CG GLU A 89 -0.241 6.865 3.942 1.00 0.00 C ATOM 33 CD GLU A 89 0.975 6.471 4.776 1.00 0.00 C ATOM 34 OE1 GLU A 89 0.923 6.704 6.002 1.00 0.00 O ATOM 35 OE2 GLU A 89 1.927 5.935 4.168 1.00 0.00 O ATOM 0 H GLU A 89 -0.099 4.831 2.591 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.688 4.298 5.265 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -2.232 6.191 3.477 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -1.913 6.341 5.194 1.00 0.00 H new ATOM 0 HG2 GLU A 89 0.005 6.772 2.884 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -0.475 7.914 4.124 1.00 0.00 H new ATOM 42 N ILE A 90 -3.064 3.493 3.136 1.00 0.00 N ATOM 43 CA ILE A 90 -4.204 2.621 2.880 1.00 0.00 C ATOM 44 C ILE A 90 -3.797 1.526 1.889 1.00 0.00 C ATOM 45 O ILE A 90 -4.598 1.098 1.064 1.00 0.00 O ATOM 46 CB ILE A 90 -5.432 3.444 2.428 1.00 0.00 C ATOM 47 CG1 ILE A 90 -5.375 4.069 1.016 1.00 0.00 C ATOM 48 CG2 ILE A 90 -5.762 4.521 3.474 1.00 0.00 C ATOM 49 CD1 ILE A 90 -4.135 4.906 0.689 1.00 0.00 C ATOM 0 H ILE A 90 -2.710 3.939 2.290 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.509 2.121 3.799 1.00 0.00 H new ATOM 0 HB ILE A 90 -6.229 2.704 2.352 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -5.447 3.265 0.284 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -6.255 4.698 0.886 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -6.629 5.094 3.145 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -5.983 4.045 4.429 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -4.908 5.189 3.591 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -4.213 5.289 -0.328 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -4.065 5.740 1.387 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -3.244 4.285 0.776 1.00 0.00 H new ATOM 61 N CYS A 91 -2.534 1.081 1.963 1.00 0.00 N ATOM 62 CA CYS A 91 -1.942 0.128 1.028 1.00 0.00 C ATOM 63 C CYS A 91 -2.192 0.569 -0.419 1.00 0.00 C ATOM 64 O CYS A 91 -2.760 -0.164 -1.223 1.00 0.00 O ATOM 65 CB CYS A 91 -2.429 -1.298 1.312 1.00 0.00 C ATOM 66 SG CYS A 91 -2.065 -1.902 2.975 1.00 0.00 S ATOM 0 H CYS A 91 -1.887 1.383 2.691 1.00 0.00 H new ATOM 0 HA CYS A 91 -0.862 0.116 1.172 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -3.507 -1.338 1.153 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -1.975 -1.974 0.587 1.00 0.00 H new ATOM 71 N ALA A 92 -1.772 1.803 -0.723 1.00 0.00 N ATOM 72 CA ALA A 92 -2.149 2.568 -1.907 1.00 0.00 C ATOM 73 C ALA A 92 -2.069 1.796 -3.228 1.00 0.00 C ATOM 74 O ALA A 92 -2.935 1.960 -4.084 1.00 0.00 O ATOM 75 CB ALA A 92 -1.269 3.820 -1.983 1.00 0.00 C ATOM 0 H ALA A 92 -1.130 2.315 -0.118 1.00 0.00 H new ATOM 0 HA ALA A 92 -3.203 2.819 -1.787 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -1.540 4.402 -2.864 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -1.418 4.425 -1.088 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -0.222 3.525 -2.051 1.00 0.00 H new ATOM 81 N TYR A 93 -0.997 1.028 -3.431 1.00 0.00 N ATOM 82 CA TYR A 93 -0.699 0.368 -4.696 1.00 0.00 C ATOM 83 C TYR A 93 -0.120 -1.022 -4.443 1.00 0.00 C ATOM 84 O TYR A 93 0.299 -1.321 -3.328 1.00 0.00 O ATOM 85 CB TYR A 93 0.228 1.255 -5.547 1.00 0.00 C ATOM 86 CG TYR A 93 1.224 2.118 -4.785 1.00 0.00 C ATOM 87 CD1 TYR A 93 2.123 1.543 -3.867 1.00 0.00 C ATOM 88 CD2 TYR A 93 1.247 3.511 -4.996 1.00 0.00 C ATOM 89 CE1 TYR A 93 3.025 2.355 -3.157 1.00 0.00 C ATOM 90 CE2 TYR A 93 2.175 4.316 -4.313 1.00 0.00 C ATOM 91 CZ TYR A 93 3.072 3.736 -3.401 1.00 0.00 C ATOM 92 OH TYR A 93 3.993 4.517 -2.766 1.00 0.00 O ATOM 0 H TYR A 93 -0.302 0.846 -2.707 1.00 0.00 H new ATOM 0 HA TYR A 93 -1.618 0.228 -5.265 1.00 0.00 H new ATOM 0 HB2 TYR A 93 0.784 0.612 -6.229 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -0.392 1.909 -6.160 1.00 0.00 H new ATOM 0 HD1 TYR A 93 2.120 0.475 -3.708 1.00 0.00 H new ATOM 0 HD2 TYR A 93 0.549 3.962 -5.685 1.00 0.00 H new ATOM 0 HE1 TYR A 93 3.683 1.915 -2.422 1.00 0.00 H new ATOM 0 HE2 TYR A 93 2.198 5.381 -4.490 1.00 0.00 H new ATOM 0 HH TYR A 93 3.833 4.491 -1.799 1.00 0.00 H new ATOM 102 N ALA A 94 -0.083 -1.860 -5.485 1.00 0.00 N ATOM 103 CA ALA A 94 0.279 -3.275 -5.415 1.00 0.00 C ATOM 104 C ALA A 94 1.597 -3.542 -4.680 1.00 0.00 C ATOM 105 O ALA A 94 1.734 -4.567 -4.018 1.00 0.00 O ATOM 106 CB ALA A 94 0.334 -3.850 -6.832 1.00 0.00 C ATOM 0 H ALA A 94 -0.313 -1.558 -6.432 1.00 0.00 H new ATOM 0 HA ALA A 94 -0.492 -3.772 -4.827 1.00 0.00 H new ATOM 0 HB1 ALA A 94 0.604 -4.905 -6.786 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -0.642 -3.745 -7.305 1.00 0.00 H new ATOM 0 HB3 ALA A 94 1.080 -3.310 -7.415 1.00 0.00 H new ATOM 112 N ALA A 95 2.570 -2.631 -4.798 1.00 0.00 N ATOM 113 CA ALA A 95 3.843 -2.737 -4.090 1.00 0.00 C ATOM 114 C ALA A 95 3.638 -2.908 -2.579 1.00 0.00 C ATOM 115 O ALA A 95 4.436 -3.568 -1.914 1.00 0.00 O ATOM 116 CB ALA A 95 4.706 -1.508 -4.387 1.00 0.00 C ATOM 0 H ALA A 95 2.493 -1.802 -5.387 1.00 0.00 H new ATOM 0 HA ALA A 95 4.358 -3.629 -4.447 1.00 0.00 H new ATOM 0 HB1 ALA A 95 5.654 -1.592 -3.856 1.00 0.00 H new ATOM 0 HB2 ALA A 95 4.894 -1.446 -5.459 1.00 0.00 H new ATOM 0 HB3 ALA A 95 4.185 -0.609 -4.058 1.00 0.00 H new ATOM 122 N CYS A 96 2.563 -2.328 -2.037 1.00 0.00 N ATOM 123 CA CYS A 96 2.150 -2.497 -0.653 1.00 0.00 C ATOM 124 C CYS A 96 1.612 -3.915 -0.465 1.00 0.00 C ATOM 125 O CYS A 96 0.410 -4.123 -0.319 1.00 0.00 O ATOM 126 CB CYS A 96 1.090 -1.449 -0.282 1.00 0.00 C ATOM 127 SG CYS A 96 1.547 0.270 -0.596 1.00 0.00 S ATOM 0 H CYS A 96 1.945 -1.714 -2.567 1.00 0.00 H new ATOM 0 HA CYS A 96 3.004 -2.351 0.008 1.00 0.00 H new ATOM 0 HB2 CYS A 96 0.177 -1.670 -0.835 1.00 0.00 H new ATOM 0 HB3 CYS A 96 0.855 -1.556 0.777 1.00 0.00 H new ATOM 132 N THR A 97 2.509 -4.900 -0.487 1.00 0.00 N ATOM 133 CA THR A 97 2.160 -6.280 -0.193 1.00 0.00 C ATOM 134 C THR A 97 1.866 -6.442 1.304 1.00 0.00 C ATOM 135 O THR A 97 1.952 -5.493 2.081 1.00 0.00 O ATOM 136 CB THR A 97 3.254 -7.229 -0.709 1.00 0.00 C ATOM 137 OG1 THR A 97 2.825 -8.571 -0.560 1.00 0.00 O ATOM 138 CG2 THR A 97 4.596 -7.045 0.010 1.00 0.00 C ATOM 0 H THR A 97 3.495 -4.759 -0.709 1.00 0.00 H new ATOM 0 HA THR A 97 1.246 -6.553 -0.720 1.00 0.00 H new ATOM 0 HB THR A 97 3.415 -6.987 -1.759 1.00 0.00 H new ATOM 0 HG1 THR A 97 3.522 -9.176 -0.891 1.00 0.00 H new ATOM 0 HG21 THR A 97 5.327 -7.743 -0.399 1.00 0.00 H new ATOM 0 HG22 THR A 97 4.949 -6.024 -0.134 1.00 0.00 H new ATOM 0 HG23 THR A 97 4.467 -7.237 1.075 1.00 0.00 H new ATOM 146 N GLY A 98 1.511 -7.665 1.705 1.00 0.00 N ATOM 147 CA GLY A 98 1.095 -7.978 3.065 1.00 0.00 C ATOM 148 C GLY A 98 -0.090 -7.113 3.499 1.00 0.00 C ATOM 149 O GLY A 98 -0.153 -6.669 4.643 1.00 0.00 O ATOM 0 H GLY A 98 1.506 -8.473 1.082 1.00 0.00 H new ATOM 0 HA2 GLY A 98 0.822 -9.031 3.130 1.00 0.00 H new ATOM 0 HA3 GLY A 98 1.930 -7.822 3.748 1.00 0.00 H new ATOM 153 N CYS A 99 -1.028 -6.885 2.574 1.00 0.00 N ATOM 154 CA CYS A 99 -2.205 -6.043 2.758 1.00 0.00 C ATOM 155 C CYS A 99 -3.441 -6.815 2.304 1.00 0.00 C ATOM 156 O CYS A 99 -4.507 -6.654 2.976 1.00 0.00 O ATOM 157 CB CYS A 99 -2.061 -4.753 1.949 1.00 0.00 C ATOM 158 SG CYS A 99 -0.874 -3.560 2.615 1.00 0.00 S ATOM 159 OXT CYS A 99 -3.312 -7.557 1.282 1.00 0.00 O ATOM 0 H CYS A 99 -0.983 -7.299 1.643 1.00 0.00 H new ATOM 0 HA CYS A 99 -2.306 -5.778 3.811 1.00 0.00 H new ATOM 0 HB2 CYS A 99 -1.763 -5.011 0.933 1.00 0.00 H new ATOM 0 HB3 CYS A 99 -3.037 -4.273 1.883 1.00 0.00 H new TER 164 CYS A 99