USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 67 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 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0.312 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 88 1.755 4.636 1.399 1.00 0.00 N ATOM 18 CA CYS A 88 0.834 3.509 1.398 1.00 0.00 C ATOM 19 C CYS A 88 -0.015 3.493 2.665 1.00 0.00 C ATOM 20 O CYS A 88 -0.166 2.460 3.313 1.00 0.00 O ATOM 21 CB CYS A 88 1.621 2.217 1.168 1.00 0.00 C ATOM 22 SG CYS A 88 1.924 1.901 -0.578 1.00 0.00 S ATOM 0 HA CYS A 88 0.123 3.606 0.578 1.00 0.00 H new ATOM 0 HB2 CYS A 88 2.574 2.276 1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 88 1.072 1.379 1.596 1.00 0.00 H new ATOM 27 N GLU A 89 -0.624 4.640 2.978 1.00 0.00 N ATOM 28 CA GLU A 89 -1.430 4.832 4.178 1.00 0.00 C ATOM 29 C GLU A 89 -2.520 3.761 4.320 1.00 0.00 C ATOM 30 O GLU A 89 -2.823 3.338 5.432 1.00 0.00 O ATOM 31 CB GLU A 89 -1.996 6.259 4.210 1.00 0.00 C ATOM 32 CG GLU A 89 -2.796 6.651 2.958 1.00 0.00 C ATOM 33 CD GLU A 89 -3.350 8.066 3.079 1.00 0.00 C ATOM 34 OE1 GLU A 89 -2.518 8.998 3.137 1.00 0.00 O ATOM 35 OE2 GLU A 89 -4.593 8.190 3.121 1.00 0.00 O ATOM 0 H GLU A 89 -0.567 5.473 2.392 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.785 4.710 5.048 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -2.638 6.363 5.084 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -1.172 6.961 4.335 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -2.156 6.582 2.078 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -3.616 5.948 2.812 1.00 0.00 H new ATOM 42 N ILE A 90 -3.087 3.316 3.194 1.00 0.00 N ATOM 43 CA ILE A 90 -4.051 2.222 3.138 1.00 0.00 C ATOM 44 C ILE A 90 -3.559 1.133 2.174 1.00 0.00 C ATOM 45 O ILE A 90 -4.353 0.559 1.435 1.00 0.00 O ATOM 46 CB ILE A 90 -5.445 2.771 2.766 1.00 0.00 C ATOM 47 CG1 ILE A 90 -5.434 3.531 1.424 1.00 0.00 C ATOM 48 CG2 ILE A 90 -5.966 3.667 3.901 1.00 0.00 C ATOM 49 CD1 ILE A 90 -6.842 3.890 0.942 1.00 0.00 C ATOM 0 H ILE A 90 -2.882 3.717 2.279 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.143 1.754 4.118 1.00 0.00 H new ATOM 0 HB ILE A 90 -6.118 1.923 2.637 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -4.847 4.443 1.531 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -4.939 2.921 0.668 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -6.950 4.054 3.637 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -6.040 3.085 4.820 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -5.278 4.499 4.053 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -6.777 4.424 -0.006 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -7.424 2.978 0.806 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -7.329 4.524 1.682 1.00 0.00 H new ATOM 61 N CYS A 91 -2.249 0.856 2.166 1.00 0.00 N ATOM 62 CA CYS A 91 -1.635 -0.100 1.241 1.00 0.00 C ATOM 63 C CYS A 91 -1.991 0.279 -0.198 1.00 0.00 C ATOM 64 O CYS A 91 -2.500 -0.521 -0.977 1.00 0.00 O ATOM 65 CB CYS A 91 -1.996 -1.544 1.602 1.00 0.00 C ATOM 66 SG CYS A 91 -1.543 -2.018 3.282 1.00 0.00 S ATOM 0 H CYS A 91 -1.584 1.292 2.805 1.00 0.00 H new ATOM 0 HA CYS A 91 -0.550 -0.048 1.331 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -3.070 -1.682 1.474 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -1.503 -2.217 0.901 1.00 0.00 H new ATOM 71 N ALA A 92 -1.743 1.554 -0.517 1.00 0.00 N ATOM 72 CA ALA A 92 -2.347 2.259 -1.638 1.00 0.00 C ATOM 73 C ALA A 92 -2.060 1.636 -3.006 1.00 0.00 C ATOM 74 O ALA A 92 -2.878 1.777 -3.912 1.00 0.00 O ATOM 75 CB ALA A 92 -1.895 3.722 -1.607 1.00 0.00 C ATOM 0 H ALA A 92 -1.097 2.135 0.017 1.00 0.00 H new ATOM 0 HA ALA A 92 -3.427 2.182 -1.513 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -2.342 4.259 -2.443 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -2.212 4.181 -0.670 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -0.809 3.769 -1.685 1.00 0.00 H new ATOM 81 N TYR A 93 -0.899 1.000 -3.188 1.00 0.00 N ATOM 82 CA TYR A 93 -0.510 0.414 -4.464 1.00 0.00 C ATOM 83 C TYR A 93 0.195 -0.923 -4.245 1.00 0.00 C ATOM 84 O TYR A 93 0.872 -1.111 -3.237 1.00 0.00 O ATOM 85 CB TYR A 93 0.325 1.405 -5.293 1.00 0.00 C ATOM 86 CG TYR A 93 1.225 2.340 -4.504 1.00 0.00 C ATOM 87 CD1 TYR A 93 2.530 1.951 -4.150 1.00 0.00 C ATOM 88 CD2 TYR A 93 0.753 3.614 -4.137 1.00 0.00 C ATOM 89 CE1 TYR A 93 3.377 2.857 -3.484 1.00 0.00 C ATOM 90 CE2 TYR A 93 1.590 4.507 -3.448 1.00 0.00 C ATOM 91 CZ TYR A 93 2.908 4.139 -3.142 1.00 0.00 C ATOM 92 OH TYR A 93 3.733 5.030 -2.520 1.00 0.00 O ATOM 0 H TYR A 93 -0.205 0.879 -2.451 1.00 0.00 H new ATOM 0 HA TYR A 93 -1.407 0.206 -5.048 1.00 0.00 H new ATOM 0 HB2 TYR A 93 0.944 0.836 -5.987 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -0.355 2.009 -5.894 1.00 0.00 H new ATOM 0 HD1 TYR A 93 2.882 0.958 -4.389 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -0.256 3.906 -4.386 1.00 0.00 H new ATOM 0 HE1 TYR A 93 4.387 2.568 -3.235 1.00 0.00 H new ATOM 0 HE2 TYR A 93 1.218 5.477 -3.154 1.00 0.00 H new ATOM 0 HH TYR A 93 3.249 5.866 -2.358 1.00 0.00 H new ATOM 102 N ALA A 94 0.009 -1.842 -5.200 1.00 0.00 N ATOM 103 CA ALA A 94 0.278 -3.274 -5.093 1.00 0.00 C ATOM 104 C ALA A 94 1.647 -3.625 -4.506 1.00 0.00 C ATOM 105 O ALA A 94 1.767 -4.626 -3.804 1.00 0.00 O ATOM 106 CB ALA A 94 0.115 -3.919 -6.472 1.00 0.00 C ATOM 0 H ALA A 94 -0.354 -1.588 -6.119 1.00 0.00 H new ATOM 0 HA ALA A 94 -0.448 -3.670 -4.383 1.00 0.00 H new ATOM 0 HB1 ALA A 94 0.314 -4.988 -6.399 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -0.903 -3.763 -6.829 1.00 0.00 H new ATOM 0 HB3 ALA A 94 0.818 -3.466 -7.171 1.00 0.00 H new ATOM 112 N ALA A 95 2.678 -2.827 -4.803 1.00 0.00 N ATOM 113 CA ALA A 95 4.011 -3.013 -4.239 1.00 0.00 C ATOM 114 C ALA A 95 3.945 -3.159 -2.715 1.00 0.00 C ATOM 115 O ALA A 95 4.619 -4.007 -2.131 1.00 0.00 O ATOM 116 CB ALA A 95 4.905 -1.835 -4.634 1.00 0.00 C ATOM 0 H ALA A 95 2.608 -2.035 -5.442 1.00 0.00 H new ATOM 0 HA ALA A 95 4.438 -3.932 -4.640 1.00 0.00 H new ATOM 0 HB1 ALA A 95 5.900 -1.976 -4.212 1.00 0.00 H new ATOM 0 HB2 ALA A 95 4.976 -1.780 -5.720 1.00 0.00 H new ATOM 0 HB3 ALA A 95 4.476 -0.909 -4.252 1.00 0.00 H new ATOM 122 N CYS A 96 3.100 -2.351 -2.072 1.00 0.00 N ATOM 123 CA CYS A 96 2.828 -2.414 -0.645 1.00 0.00 C ATOM 124 C CYS A 96 1.898 -3.598 -0.377 1.00 0.00 C ATOM 125 O CYS A 96 0.746 -3.420 0.008 1.00 0.00 O ATOM 126 CB CYS A 96 2.214 -1.088 -0.194 1.00 0.00 C ATOM 127 SG CYS A 96 3.277 0.339 -0.503 1.00 0.00 S ATOM 0 H CYS A 96 2.575 -1.617 -2.547 1.00 0.00 H new ATOM 0 HA CYS A 96 3.745 -2.566 -0.075 1.00 0.00 H new ATOM 0 HB2 CYS A 96 1.265 -0.942 -0.709 1.00 0.00 H new ATOM 0 HB3 CYS A 96 1.993 -1.143 0.872 1.00 0.00 H new ATOM 132 N THR A 97 2.400 -4.807 -0.634 1.00 0.00 N ATOM 133 CA THR A 97 1.640 -6.041 -0.514 1.00 0.00 C ATOM 134 C THR A 97 1.534 -6.480 0.953 1.00 0.00 C ATOM 135 O THR A 97 1.906 -5.752 1.871 1.00 0.00 O ATOM 136 CB THR A 97 2.252 -7.115 -1.435 1.00 0.00 C ATOM 137 OG1 THR A 97 1.424 -8.264 -1.471 1.00 0.00 O ATOM 138 CG2 THR A 97 3.668 -7.530 -1.017 1.00 0.00 C ATOM 0 H THR A 97 3.363 -4.953 -0.936 1.00 0.00 H new ATOM 0 HA THR A 97 0.615 -5.879 -0.846 1.00 0.00 H new ATOM 0 HB THR A 97 2.320 -6.664 -2.425 1.00 0.00 H new ATOM 0 HG1 THR A 97 1.824 -8.937 -2.061 1.00 0.00 H new ATOM 0 HG21 THR A 97 4.043 -8.288 -1.705 1.00 0.00 H new ATOM 0 HG22 THR A 97 4.325 -6.660 -1.043 1.00 0.00 H new ATOM 0 HG23 THR A 97 3.644 -7.937 -0.006 1.00 0.00 H new ATOM 146 N GLY A 98 1.027 -7.697 1.167 1.00 0.00 N ATOM 147 CA GLY A 98 0.805 -8.265 2.488 1.00 0.00 C ATOM 148 C GLY A 98 -0.241 -7.457 3.256 1.00 0.00 C ATOM 149 O GLY A 98 -0.069 -7.180 4.439 1.00 0.00 O ATOM 0 H GLY A 98 0.756 -8.323 0.408 1.00 0.00 H new ATOM 0 HA2 GLY A 98 0.475 -9.299 2.393 1.00 0.00 H new ATOM 0 HA3 GLY A 98 1.742 -8.279 3.045 1.00 0.00 H new ATOM 153 N CYS A 99 -1.328 -7.091 2.569 1.00 0.00 N ATOM 154 CA CYS A 99 -2.409 -6.267 3.099 1.00 0.00 C ATOM 155 C CYS A 99 -3.750 -6.894 2.731 1.00 0.00 C ATOM 156 O CYS A 99 -4.688 -6.802 3.581 1.00 0.00 O ATOM 157 CB CYS A 99 -2.314 -4.847 2.545 1.00 0.00 C ATOM 158 SG CYS A 99 -0.828 -3.946 3.033 1.00 0.00 S ATOM 159 OXT CYS A 99 -3.827 -7.456 1.594 1.00 0.00 O ATOM 0 H CYS A 99 -1.480 -7.371 1.600 1.00 0.00 H new ATOM 0 HA CYS A 99 -2.324 -6.215 4.184 1.00 0.00 H new ATOM 0 HB2 CYS A 99 -2.354 -4.893 1.457 1.00 0.00 H new ATOM 0 HB3 CYS A 99 -3.188 -4.284 2.873 1.00 0.00 H new