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 -84:sc= 1.23 USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0.0671 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 1.256 7.843 2.825 1.00 0.00 N ATOM 2 CA THR A 87 1.514 6.511 3.362 1.00 0.00 C ATOM 3 C THR A 87 1.908 5.573 2.219 1.00 0.00 C ATOM 4 O THR A 87 2.903 4.857 2.311 1.00 0.00 O ATOM 5 CB THR A 87 0.311 6.012 4.194 1.00 0.00 C ATOM 6 OG1 THR A 87 0.581 4.752 4.775 1.00 0.00 O ATOM 7 CG2 THR A 87 -1.009 5.933 3.417 1.00 0.00 C ATOM 0 HA THR A 87 2.354 6.539 4.056 1.00 0.00 H new ATOM 0 HB THR A 87 0.178 6.768 4.967 1.00 0.00 H new ATOM 0 HG1 THR A 87 0.392 4.044 4.124 1.00 0.00 H new ATOM 0 HG21 THR A 87 -1.799 5.574 4.077 1.00 0.00 H new ATOM 0 HG22 THR A 87 -1.271 6.923 3.043 1.00 0.00 H new ATOM 0 HG23 THR A 87 -0.897 5.246 2.578 1.00 0.00 H new ATOM 17 N CYS A 88 1.145 5.601 1.123 1.00 0.00 N ATOM 18 CA CYS A 88 1.339 4.757 -0.046 1.00 0.00 C ATOM 19 C CYS A 88 0.449 5.313 -1.156 1.00 0.00 C ATOM 20 O CYS A 88 -0.374 6.191 -0.887 1.00 0.00 O ATOM 21 CB CYS A 88 0.925 3.323 0.293 1.00 0.00 C ATOM 22 SG CYS A 88 1.300 2.093 -0.971 1.00 0.00 S ATOM 0 H CYS A 88 0.351 6.234 1.028 1.00 0.00 H new ATOM 0 HA CYS A 88 2.382 4.749 -0.362 1.00 0.00 H new ATOM 0 HB2 CYS A 88 1.418 3.029 1.220 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -0.148 3.308 0.484 1.00 0.00 H new ATOM 27 N GLU A 89 0.585 4.801 -2.380 1.00 0.00 N ATOM 28 CA GLU A 89 -0.422 4.931 -3.420 1.00 0.00 C ATOM 29 C GLU A 89 -1.701 4.197 -2.980 1.00 0.00 C ATOM 30 O GLU A 89 -1.772 3.654 -1.877 1.00 0.00 O ATOM 31 CB GLU A 89 0.128 4.353 -4.739 1.00 0.00 C ATOM 32 CG GLU A 89 1.408 5.050 -5.239 1.00 0.00 C ATOM 33 CD GLU A 89 2.677 4.710 -4.456 1.00 0.00 C ATOM 34 OE1 GLU A 89 2.682 3.653 -3.786 1.00 0.00 O ATOM 35 OE2 GLU A 89 3.622 5.523 -4.536 1.00 0.00 O ATOM 0 H GLU A 89 1.410 4.279 -2.675 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.666 5.981 -3.583 1.00 0.00 H new ATOM 0 HB2 GLU A 89 0.334 3.291 -4.601 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -0.641 4.432 -5.508 1.00 0.00 H new ATOM 0 HG2 GLU A 89 1.563 4.786 -6.285 1.00 0.00 H new ATOM 0 HG3 GLU A 89 1.254 6.129 -5.202 1.00 0.00 H new ATOM 42 N ILE A 90 -2.715 4.149 -3.851 1.00 0.00 N ATOM 43 CA ILE A 90 -3.984 3.487 -3.564 1.00 0.00 C ATOM 44 C ILE A 90 -3.782 1.963 -3.618 1.00 0.00 C ATOM 45 O ILE A 90 -4.210 1.294 -4.554 1.00 0.00 O ATOM 46 CB ILE A 90 -5.089 3.995 -4.519 1.00 0.00 C ATOM 47 CG1 ILE A 90 -5.133 5.537 -4.532 1.00 0.00 C ATOM 48 CG2 ILE A 90 -6.458 3.443 -4.080 1.00 0.00 C ATOM 49 CD1 ILE A 90 -6.229 6.106 -5.437 1.00 0.00 C ATOM 0 H ILE A 90 -2.674 4.572 -4.778 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.323 3.734 -2.558 1.00 0.00 H new ATOM 0 HB ILE A 90 -4.861 3.643 -5.525 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -5.288 5.897 -3.515 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -4.166 5.918 -4.861 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -7.231 3.806 -4.758 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -6.436 2.353 -4.104 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -6.678 3.779 -3.067 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -6.203 7.195 -5.399 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -6.063 5.775 -6.462 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -7.202 5.754 -5.095 1.00 0.00 H new ATOM 61 N CYS A 91 -3.111 1.426 -2.599 1.00 0.00 N ATOM 62 CA CYS A 91 -2.877 0.005 -2.386 1.00 0.00 C ATOM 63 C CYS A 91 -3.785 -0.469 -1.258 1.00 0.00 C ATOM 64 O CYS A 91 -4.070 0.289 -0.333 1.00 0.00 O ATOM 65 CB CYS A 91 -1.419 -0.223 -1.972 1.00 0.00 C ATOM 66 SG CYS A 91 -0.194 -0.167 -3.301 1.00 0.00 S ATOM 0 H CYS A 91 -2.697 2.002 -1.866 1.00 0.00 H new ATOM 0 HA CYS A 91 -3.084 -0.544 -3.305 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -1.152 0.528 -1.228 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -1.350 -1.195 -1.483 1.00 0.00 H new ATOM 71 N ALA A 92 -4.195 -1.741 -1.298 1.00 0.00 N ATOM 72 CA ALA A 92 -4.883 -2.371 -0.176 1.00 0.00 C ATOM 73 C ALA A 92 -4.005 -2.289 1.075 1.00 0.00 C ATOM 74 O ALA A 92 -4.461 -1.920 2.156 1.00 0.00 O ATOM 75 CB ALA A 92 -5.213 -3.826 -0.523 1.00 0.00 C ATOM 0 H ALA A 92 -4.059 -2.354 -2.102 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.818 -1.848 0.025 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -5.727 -4.293 0.317 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -5.857 -3.853 -1.402 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -4.291 -4.369 -0.731 1.00 0.00 H new ATOM 81 N TYR A 93 -2.717 -2.605 0.914 1.00 0.00 N ATOM 82 CA TYR A 93 -1.727 -2.350 1.943 1.00 0.00 C ATOM 83 C TYR A 93 -1.536 -0.841 2.068 1.00 0.00 C ATOM 84 O TYR A 93 -0.699 -0.260 1.382 1.00 0.00 O ATOM 85 CB TYR A 93 -0.398 -3.034 1.610 1.00 0.00 C ATOM 86 CG TYR A 93 -0.478 -4.538 1.454 1.00 0.00 C ATOM 87 CD1 TYR A 93 -0.768 -5.103 0.199 1.00 0.00 C ATOM 88 CD2 TYR A 93 -0.256 -5.375 2.563 1.00 0.00 C ATOM 89 CE1 TYR A 93 -0.805 -6.498 0.045 1.00 0.00 C ATOM 90 CE2 TYR A 93 -0.292 -6.772 2.408 1.00 0.00 C ATOM 91 CZ TYR A 93 -0.543 -7.332 1.145 1.00 0.00 C ATOM 92 OH TYR A 93 -0.521 -8.685 0.991 1.00 0.00 O ATOM 0 H TYR A 93 -2.342 -3.041 0.071 1.00 0.00 H new ATOM 0 HA TYR A 93 -2.075 -2.761 2.891 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.008 -2.607 0.686 1.00 0.00 H new ATOM 0 HB3 TYR A 93 0.320 -2.802 2.396 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -0.963 -4.462 -0.648 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -0.058 -4.944 3.533 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -1.035 -6.930 -0.918 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -0.127 -7.414 3.260 1.00 0.00 H new ATOM 0 HH TYR A 93 -0.324 -9.109 1.852 1.00 0.00 H new ATOM 102 N ALA A 94 -2.286 -0.209 2.969 1.00 0.00 N ATOM 103 CA ALA A 94 -2.124 1.206 3.288 1.00 0.00 C ATOM 104 C ALA A 94 -0.664 1.530 3.635 1.00 0.00 C ATOM 105 O ALA A 94 -0.148 2.580 3.259 1.00 0.00 O ATOM 106 CB ALA A 94 -3.056 1.581 4.444 1.00 0.00 C ATOM 0 H ALA A 94 -3.026 -0.667 3.500 1.00 0.00 H new ATOM 0 HA ALA A 94 -2.390 1.797 2.411 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -2.934 2.638 4.681 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -4.090 1.391 4.154 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -2.809 0.982 5.320 1.00 0.00 H new ATOM 112 N ALA A 95 0.008 0.608 4.335 1.00 0.00 N ATOM 113 CA ALA A 95 1.411 0.730 4.714 1.00 0.00 C ATOM 114 C ALA A 95 2.376 0.391 3.566 1.00 0.00 C ATOM 115 O ALA A 95 3.586 0.357 3.778 1.00 0.00 O ATOM 116 CB ALA A 95 1.676 -0.175 5.922 1.00 0.00 C ATOM 0 H ALA A 95 -0.422 -0.259 4.658 1.00 0.00 H new ATOM 0 HA ALA A 95 1.599 1.773 4.968 1.00 0.00 H new ATOM 0 HB1 ALA A 95 2.723 -0.093 6.216 1.00 0.00 H new ATOM 0 HB2 ALA A 95 1.041 0.132 6.753 1.00 0.00 H new ATOM 0 HB3 ALA A 95 1.453 -1.209 5.658 1.00 0.00 H new ATOM 122 N CYS A 96 1.866 0.128 2.358 1.00 0.00 N ATOM 123 CA CYS A 96 2.620 -0.103 1.128 1.00 0.00 C ATOM 124 C CYS A 96 3.314 -1.463 1.094 1.00 0.00 C ATOM 125 O CYS A 96 3.126 -2.221 0.145 1.00 0.00 O ATOM 126 CB CYS A 96 3.573 1.065 0.821 1.00 0.00 C ATOM 127 SG CYS A 96 3.360 1.808 -0.816 1.00 0.00 S ATOM 0 H CYS A 96 0.859 0.068 2.207 1.00 0.00 H new ATOM 0 HA CYS A 96 1.891 -0.138 0.318 1.00 0.00 H new ATOM 0 HB2 CYS A 96 3.433 1.838 1.576 1.00 0.00 H new ATOM 0 HB3 CYS A 96 4.600 0.712 0.913 1.00 0.00 H new ATOM 132 N THR A 97 4.101 -1.788 2.119 1.00 0.00 N ATOM 133 CA THR A 97 4.751 -3.077 2.285 1.00 0.00 C ATOM 134 C THR A 97 3.759 -4.220 2.034 1.00 0.00 C ATOM 135 O THR A 97 2.826 -4.403 2.812 1.00 0.00 O ATOM 136 CB THR A 97 5.327 -3.133 3.706 1.00 0.00 C ATOM 137 OG1 THR A 97 6.016 -1.924 3.955 1.00 0.00 O ATOM 138 CG2 THR A 97 6.294 -4.307 3.883 1.00 0.00 C ATOM 0 H THR A 97 4.307 -1.138 2.877 1.00 0.00 H new ATOM 0 HA THR A 97 5.556 -3.195 1.559 1.00 0.00 H new ATOM 0 HB THR A 97 4.505 -3.271 4.408 1.00 0.00 H new ATOM 0 HG1 THR A 97 6.390 -1.941 4.861 1.00 0.00 H new ATOM 0 HG21 THR A 97 6.679 -4.311 4.903 1.00 0.00 H new ATOM 0 HG22 THR A 97 5.769 -5.243 3.690 1.00 0.00 H new ATOM 0 HG23 THR A 97 7.123 -4.205 3.182 1.00 0.00 H new ATOM 146 N GLY A 98 3.959 -4.969 0.944 1.00 0.00 N ATOM 147 CA GLY A 98 3.098 -6.075 0.539 1.00 0.00 C ATOM 148 C GLY A 98 2.397 -5.809 -0.794 1.00 0.00 C ATOM 149 O GLY A 98 1.924 -6.747 -1.430 1.00 0.00 O ATOM 0 H GLY A 98 4.742 -4.816 0.308 1.00 0.00 H new ATOM 0 HA2 GLY A 98 3.693 -6.985 0.458 1.00 0.00 H new ATOM 0 HA3 GLY A 98 2.349 -6.251 1.311 1.00 0.00 H new ATOM 153 N CYS A 99 2.335 -4.548 -1.237 1.00 0.00 N ATOM 154 CA CYS A 99 1.633 -4.169 -2.460 1.00 0.00 C ATOM 155 C CYS A 99 2.537 -4.342 -3.678 1.00 0.00 C ATOM 156 O CYS A 99 3.740 -3.950 -3.568 1.00 0.00 O ATOM 157 CB CYS A 99 1.188 -2.709 -2.364 1.00 0.00 C ATOM 158 SG CYS A 99 0.132 -2.177 -3.728 1.00 0.00 S ATOM 159 OXT CYS A 99 2.018 -4.862 -4.714 1.00 0.00 O ATOM 0 H CYS A 99 2.772 -3.763 -0.754 1.00 0.00 H new ATOM 0 HA CYS A 99 0.763 -4.816 -2.574 1.00 0.00 H new ATOM 0 HB2 CYS A 99 0.654 -2.563 -1.425 1.00 0.00 H new ATOM 0 HB3 CYS A 99 2.071 -2.071 -2.331 1.00 0.00 H new TER 164 CYS A 99