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 -32:sc= 0.244 USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0.052 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 1.055 5.445 4.351 1.00 0.00 N ATOM 2 CA THR A 87 0.588 5.909 3.055 1.00 0.00 C ATOM 3 C THR A 87 1.297 5.060 1.999 1.00 0.00 C ATOM 4 O THR A 87 2.317 4.438 2.299 1.00 0.00 O ATOM 5 CB THR A 87 0.876 7.409 2.884 1.00 0.00 C ATOM 6 OG1 THR A 87 2.214 7.699 3.233 1.00 0.00 O ATOM 7 CG2 THR A 87 -0.048 8.261 3.759 1.00 0.00 C ATOM 0 HA THR A 87 -0.492 5.796 2.955 1.00 0.00 H new ATOM 0 HB THR A 87 0.700 7.651 1.836 1.00 0.00 H new ATOM 0 HG1 THR A 87 2.509 7.085 3.938 1.00 0.00 H new ATOM 0 HG21 THR A 87 0.183 9.316 3.613 1.00 0.00 H new ATOM 0 HG22 THR A 87 -1.085 8.075 3.481 1.00 0.00 H new ATOM 0 HG23 THR A 87 0.099 7.999 4.807 1.00 0.00 H new ATOM 17 N CYS A 88 0.742 4.992 0.786 1.00 0.00 N ATOM 18 CA CYS A 88 1.185 4.070 -0.246 1.00 0.00 C ATOM 19 C CYS A 88 0.611 4.538 -1.582 1.00 0.00 C ATOM 20 O CYS A 88 -0.189 5.474 -1.605 1.00 0.00 O ATOM 21 CB CYS A 88 0.658 2.668 0.089 1.00 0.00 C ATOM 22 SG CYS A 88 1.404 1.308 -0.838 1.00 0.00 S ATOM 0 H CYS A 88 -0.036 5.585 0.496 1.00 0.00 H new ATOM 0 HA CYS A 88 2.273 4.041 -0.303 1.00 0.00 H new ATOM 0 HB2 CYS A 88 0.813 2.486 1.153 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -0.418 2.654 -0.084 1.00 0.00 H new ATOM 27 N GLU A 89 0.971 3.866 -2.679 1.00 0.00 N ATOM 28 CA GLU A 89 0.177 3.878 -3.898 1.00 0.00 C ATOM 29 C GLU A 89 -1.236 3.343 -3.615 1.00 0.00 C ATOM 30 O GLU A 89 -1.546 2.913 -2.505 1.00 0.00 O ATOM 31 CB GLU A 89 0.888 3.042 -4.984 1.00 0.00 C ATOM 32 CG GLU A 89 1.567 3.937 -6.030 1.00 0.00 C ATOM 33 CD GLU A 89 0.570 4.729 -6.879 1.00 0.00 C ATOM 34 OE1 GLU A 89 -0.634 4.394 -6.821 1.00 0.00 O ATOM 35 OE2 GLU A 89 1.036 5.659 -7.572 1.00 0.00 O ATOM 0 H GLU A 89 1.819 3.302 -2.741 1.00 0.00 H new ATOM 0 HA GLU A 89 0.078 4.901 -4.261 1.00 0.00 H new ATOM 0 HB2 GLU A 89 1.632 2.396 -4.518 1.00 0.00 H new ATOM 0 HB3 GLU A 89 0.165 2.391 -5.475 1.00 0.00 H new ATOM 0 HG2 GLU A 89 2.238 4.632 -5.525 1.00 0.00 H new ATOM 0 HG3 GLU A 89 2.182 3.319 -6.684 1.00 0.00 H new ATOM 42 N ILE A 90 -2.095 3.359 -4.638 1.00 0.00 N ATOM 43 CA ILE A 90 -3.478 2.913 -4.529 1.00 0.00 C ATOM 44 C ILE A 90 -3.506 1.387 -4.347 1.00 0.00 C ATOM 45 O ILE A 90 -3.761 0.639 -5.288 1.00 0.00 O ATOM 46 CB ILE A 90 -4.302 3.405 -5.740 1.00 0.00 C ATOM 47 CG1 ILE A 90 -4.163 4.933 -5.905 1.00 0.00 C ATOM 48 CG2 ILE A 90 -5.787 3.042 -5.556 1.00 0.00 C ATOM 49 CD1 ILE A 90 -4.935 5.486 -7.107 1.00 0.00 C ATOM 0 H ILE A 90 -1.843 3.685 -5.571 1.00 0.00 H new ATOM 0 HA ILE A 90 -3.950 3.351 -3.650 1.00 0.00 H new ATOM 0 HB ILE A 90 -3.919 2.915 -6.635 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -4.517 5.423 -4.998 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -3.108 5.185 -6.012 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -6.357 3.394 -6.416 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -5.889 1.960 -5.471 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -6.168 3.514 -4.650 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -4.794 6.565 -7.164 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -4.565 5.023 -8.022 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -5.996 5.264 -6.991 1.00 0.00 H new ATOM 61 N CYS A 91 -3.247 0.931 -3.119 1.00 0.00 N ATOM 62 CA CYS A 91 -3.379 -0.447 -2.679 1.00 0.00 C ATOM 63 C CYS A 91 -3.979 -0.441 -1.275 1.00 0.00 C ATOM 64 O CYS A 91 -3.813 0.532 -0.542 1.00 0.00 O ATOM 65 CB CYS A 91 -2.015 -1.140 -2.672 1.00 0.00 C ATOM 66 SG CYS A 91 -2.124 -2.888 -2.217 1.00 0.00 S ATOM 0 H CYS A 91 -2.924 1.548 -2.374 1.00 0.00 H new ATOM 0 HA CYS A 91 -4.027 -0.996 -3.362 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -1.563 -1.053 -3.660 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -1.355 -0.627 -1.973 1.00 0.00 H new ATOM 71 N ALA A 92 -4.684 -1.511 -0.899 1.00 0.00 N ATOM 72 CA ALA A 92 -5.354 -1.616 0.394 1.00 0.00 C ATOM 73 C ALA A 92 -4.380 -1.433 1.563 1.00 0.00 C ATOM 74 O ALA A 92 -4.747 -0.900 2.610 1.00 0.00 O ATOM 75 CB ALA A 92 -6.055 -2.972 0.490 1.00 0.00 C ATOM 0 H ALA A 92 -4.805 -2.334 -1.490 1.00 0.00 H new ATOM 0 HA ALA A 92 -6.088 -0.813 0.463 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -6.557 -3.055 1.454 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -6.790 -3.059 -0.310 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -5.319 -3.770 0.395 1.00 0.00 H new ATOM 81 N TYR A 93 -3.143 -1.910 1.408 1.00 0.00 N ATOM 82 CA TYR A 93 -2.149 -1.827 2.462 1.00 0.00 C ATOM 83 C TYR A 93 -1.716 -0.377 2.679 1.00 0.00 C ATOM 84 O TYR A 93 -0.769 0.092 2.055 1.00 0.00 O ATOM 85 CB TYR A 93 -0.938 -2.707 2.132 1.00 0.00 C ATOM 86 CG TYR A 93 -1.209 -4.159 1.781 1.00 0.00 C ATOM 87 CD1 TYR A 93 -2.308 -4.857 2.320 1.00 0.00 C ATOM 88 CD2 TYR A 93 -0.329 -4.820 0.906 1.00 0.00 C ATOM 89 CE1 TYR A 93 -2.534 -6.197 1.962 1.00 0.00 C ATOM 90 CE2 TYR A 93 -0.546 -6.164 0.564 1.00 0.00 C ATOM 91 CZ TYR A 93 -1.653 -6.852 1.085 1.00 0.00 C ATOM 92 OH TYR A 93 -1.865 -8.152 0.740 1.00 0.00 O ATOM 0 H TYR A 93 -2.812 -2.359 0.554 1.00 0.00 H new ATOM 0 HA TYR A 93 -2.597 -2.193 3.385 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.407 -2.251 1.296 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -0.263 -2.687 2.988 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -2.977 -4.362 3.008 1.00 0.00 H new ATOM 0 HD2 TYR A 93 0.518 -4.291 0.495 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -3.387 -6.725 2.362 1.00 0.00 H new ATOM 0 HE2 TYR A 93 0.139 -6.669 -0.101 1.00 0.00 H new ATOM 0 HH TYR A 93 -1.161 -8.446 0.125 1.00 0.00 H new ATOM 102 N ALA A 94 -2.342 0.310 3.635 1.00 0.00 N ATOM 103 CA ALA A 94 -1.857 1.596 4.129 1.00 0.00 C ATOM 104 C ALA A 94 -0.381 1.499 4.542 1.00 0.00 C ATOM 105 O ALA A 94 0.403 2.409 4.285 1.00 0.00 O ATOM 106 CB ALA A 94 -2.724 2.056 5.304 1.00 0.00 C ATOM 0 H ALA A 94 -3.198 -0.010 4.087 1.00 0.00 H new ATOM 0 HA ALA A 94 -1.929 2.333 3.329 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -2.360 3.016 5.671 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -3.757 2.162 4.974 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -2.673 1.318 6.105 1.00 0.00 H new ATOM 112 N ALA A 95 0.002 0.376 5.162 1.00 0.00 N ATOM 113 CA ALA A 95 1.380 0.080 5.550 1.00 0.00 C ATOM 114 C ALA A 95 2.311 -0.137 4.346 1.00 0.00 C ATOM 115 O ALA A 95 3.527 -0.170 4.509 1.00 0.00 O ATOM 116 CB ALA A 95 1.387 -1.157 6.453 1.00 0.00 C ATOM 0 H ALA A 95 -0.653 -0.365 5.411 1.00 0.00 H new ATOM 0 HA ALA A 95 1.767 0.948 6.084 1.00 0.00 H new ATOM 0 HB1 ALA A 95 2.411 -1.386 6.748 1.00 0.00 H new ATOM 0 HB2 ALA A 95 0.788 -0.962 7.343 1.00 0.00 H new ATOM 0 HB3 ALA A 95 0.967 -2.005 5.912 1.00 0.00 H new ATOM 122 N CYS A 96 1.749 -0.298 3.146 1.00 0.00 N ATOM 123 CA CYS A 96 2.464 -0.408 1.884 1.00 0.00 C ATOM 124 C CYS A 96 3.339 -1.655 1.816 1.00 0.00 C ATOM 125 O CYS A 96 4.490 -1.615 1.380 1.00 0.00 O ATOM 126 CB CYS A 96 3.233 0.885 1.587 1.00 0.00 C ATOM 127 SG CYS A 96 3.382 1.268 -0.173 1.00 0.00 S ATOM 0 H CYS A 96 0.738 -0.357 3.028 1.00 0.00 H new ATOM 0 HA CYS A 96 1.728 -0.535 1.090 1.00 0.00 H new ATOM 0 HB2 CYS A 96 2.734 1.715 2.087 1.00 0.00 H new ATOM 0 HB3 CYS A 96 4.232 0.808 2.017 1.00 0.00 H new ATOM 132 N THR A 97 2.774 -2.785 2.241 1.00 0.00 N ATOM 133 CA THR A 97 3.430 -4.079 2.292 1.00 0.00 C ATOM 134 C THR A 97 3.688 -4.606 0.874 1.00 0.00 C ATOM 135 O THR A 97 2.990 -5.497 0.390 1.00 0.00 O ATOM 136 CB THR A 97 2.545 -5.021 3.132 1.00 0.00 C ATOM 137 OG1 THR A 97 1.874 -4.271 4.132 1.00 0.00 O ATOM 138 CG2 THR A 97 3.381 -6.119 3.795 1.00 0.00 C ATOM 0 H THR A 97 1.809 -2.819 2.571 1.00 0.00 H new ATOM 0 HA THR A 97 4.409 -4.007 2.765 1.00 0.00 H new ATOM 0 HB THR A 97 1.821 -5.494 2.469 1.00 0.00 H new ATOM 0 HG1 THR A 97 1.310 -4.869 4.666 1.00 0.00 H new ATOM 0 HG21 THR A 97 2.730 -6.768 4.381 1.00 0.00 H new ATOM 0 HG22 THR A 97 3.884 -6.707 3.027 1.00 0.00 H new ATOM 0 HG23 THR A 97 4.125 -5.665 4.450 1.00 0.00 H new ATOM 146 N GLY A 98 4.669 -4.029 0.176 1.00 0.00 N ATOM 147 CA GLY A 98 5.004 -4.379 -1.198 1.00 0.00 C ATOM 148 C GLY A 98 4.012 -3.744 -2.171 1.00 0.00 C ATOM 149 O GLY A 98 4.403 -2.976 -3.047 1.00 0.00 O ATOM 0 H GLY A 98 5.261 -3.293 0.561 1.00 0.00 H new ATOM 0 HA2 GLY A 98 6.015 -4.042 -1.429 1.00 0.00 H new ATOM 0 HA3 GLY A 98 4.994 -5.463 -1.316 1.00 0.00 H new ATOM 153 N CYS A 99 2.724 -4.048 -2.001 1.00 0.00 N ATOM 154 CA CYS A 99 1.646 -3.475 -2.798 1.00 0.00 C ATOM 155 C CYS A 99 1.218 -2.147 -2.180 1.00 0.00 C ATOM 156 O CYS A 99 1.098 -1.154 -2.962 1.00 0.00 O ATOM 157 CB CYS A 99 0.475 -4.458 -2.848 1.00 0.00 C ATOM 158 SG CYS A 99 -1.019 -3.873 -3.688 1.00 0.00 S ATOM 159 OXT CYS A 99 1.022 -2.132 -0.925 1.00 0.00 O ATOM 0 H CYS A 99 2.399 -4.709 -1.295 1.00 0.00 H new ATOM 0 HA CYS A 99 1.986 -3.292 -3.817 1.00 0.00 H new ATOM 0 HB2 CYS A 99 0.812 -5.369 -3.342 1.00 0.00 H new ATOM 0 HB3 CYS A 99 0.210 -4.729 -1.826 1.00 0.00 H new TER 164 CYS A 99