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 -113:sc= 0.432 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 88 1.584 4.774 1.385 1.00 0.00 N ATOM 18 CA CYS A 88 0.726 3.600 1.329 1.00 0.00 C ATOM 19 C CYS A 88 -0.047 3.472 2.640 1.00 0.00 C ATOM 20 O CYS A 88 -0.148 2.381 3.195 1.00 0.00 O ATOM 21 CB CYS A 88 1.570 2.355 1.023 1.00 0.00 C ATOM 22 SG CYS A 88 1.983 2.145 -0.717 1.00 0.00 S ATOM 0 HA CYS A 88 -0.004 3.702 0.526 1.00 0.00 H new ATOM 0 HB2 CYS A 88 2.494 2.407 1.599 1.00 0.00 H new ATOM 0 HB3 CYS A 88 1.030 1.472 1.365 1.00 0.00 H new ATOM 27 N GLU A 89 -0.627 4.581 3.119 1.00 0.00 N ATOM 28 CA GLU A 89 -1.401 4.614 4.359 1.00 0.00 C ATOM 29 C GLU A 89 -2.410 3.460 4.408 1.00 0.00 C ATOM 30 O GLU A 89 -2.520 2.761 5.410 1.00 0.00 O ATOM 31 CB GLU A 89 -2.114 5.972 4.479 1.00 0.00 C ATOM 32 CG GLU A 89 -2.741 6.200 5.862 1.00 0.00 C ATOM 33 CD GLU A 89 -1.682 6.361 6.950 1.00 0.00 C ATOM 34 OE1 GLU A 89 -1.068 7.448 6.985 1.00 0.00 O ATOM 35 OE2 GLU A 89 -1.503 5.393 7.721 1.00 0.00 O ATOM 0 H GLU A 89 -0.569 5.485 2.650 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.723 4.491 5.204 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -1.401 6.770 4.273 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -2.892 6.036 3.718 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -3.369 7.090 5.833 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -3.390 5.360 6.109 1.00 0.00 H new ATOM 42 N ILE A 90 -3.133 3.266 3.301 1.00 0.00 N ATOM 43 CA ILE A 90 -4.124 2.210 3.139 1.00 0.00 C ATOM 44 C ILE A 90 -3.605 1.117 2.195 1.00 0.00 C ATOM 45 O ILE A 90 -4.383 0.534 1.445 1.00 0.00 O ATOM 46 CB ILE A 90 -5.458 2.828 2.668 1.00 0.00 C ATOM 47 CG1 ILE A 90 -5.298 3.609 1.348 1.00 0.00 C ATOM 48 CG2 ILE A 90 -6.020 3.734 3.773 1.00 0.00 C ATOM 49 CD1 ILE A 90 -6.646 3.987 0.727 1.00 0.00 C ATOM 0 H ILE A 90 -3.039 3.857 2.475 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.306 1.722 4.096 1.00 0.00 H new ATOM 0 HB ILE A 90 -6.159 2.017 2.471 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -4.719 4.514 1.532 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -4.730 3.006 0.639 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -6.962 4.171 3.441 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -6.190 3.145 4.674 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -5.307 4.530 3.989 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -6.479 4.535 -0.200 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -7.216 3.082 0.516 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -7.204 4.613 1.423 1.00 0.00 H new ATOM 61 N CYS A 91 -2.295 0.843 2.217 1.00 0.00 N ATOM 62 CA CYS A 91 -1.655 -0.153 1.357 1.00 0.00 C ATOM 63 C CYS A 91 -1.990 0.121 -0.110 1.00 0.00 C ATOM 64 O CYS A 91 -2.493 -0.734 -0.833 1.00 0.00 O ATOM 65 CB CYS A 91 -1.999 -1.575 1.807 1.00 0.00 C ATOM 66 SG CYS A 91 -1.441 -1.958 3.478 1.00 0.00 S ATOM 0 H CYS A 91 -1.643 1.315 2.843 1.00 0.00 H new ATOM 0 HA CYS A 91 -0.572 -0.068 1.452 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -3.079 -1.713 1.753 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -1.552 -2.285 1.112 1.00 0.00 H new ATOM 71 N ALA A 92 -1.735 1.364 -0.528 1.00 0.00 N ATOM 72 CA ALA A 92 -2.275 1.933 -1.753 1.00 0.00 C ATOM 73 C ALA A 92 -1.759 1.249 -3.021 1.00 0.00 C ATOM 74 O ALA A 92 -2.522 1.057 -3.965 1.00 0.00 O ATOM 75 CB ALA A 92 -1.965 3.433 -1.786 1.00 0.00 C ATOM 0 H ALA A 92 -1.137 2.009 -0.012 1.00 0.00 H new ATOM 0 HA ALA A 92 -3.352 1.766 -1.744 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -2.367 3.867 -2.701 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -2.422 3.918 -0.923 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -0.886 3.582 -1.757 1.00 0.00 H new ATOM 81 N TYR A 93 -0.461 0.940 -3.082 1.00 0.00 N ATOM 82 CA TYR A 93 0.173 0.476 -4.312 1.00 0.00 C ATOM 83 C TYR A 93 0.256 -1.045 -4.291 1.00 0.00 C ATOM 84 O TYR A 93 0.456 -1.631 -3.231 1.00 0.00 O ATOM 85 CB TYR A 93 1.594 1.050 -4.450 1.00 0.00 C ATOM 86 CG TYR A 93 1.781 2.538 -4.204 1.00 0.00 C ATOM 87 CD1 TYR A 93 0.708 3.445 -4.302 1.00 0.00 C ATOM 88 CD2 TYR A 93 3.057 3.012 -3.843 1.00 0.00 C ATOM 89 CE1 TYR A 93 0.859 4.757 -3.822 1.00 0.00 C ATOM 90 CE2 TYR A 93 3.220 4.342 -3.422 1.00 0.00 C ATOM 91 CZ TYR A 93 2.102 5.185 -3.330 1.00 0.00 C ATOM 92 OH TYR A 93 2.210 6.404 -2.731 1.00 0.00 O ATOM 0 H TYR A 93 0.173 1.005 -2.285 1.00 0.00 H new ATOM 0 HA TYR A 93 -0.426 0.815 -5.157 1.00 0.00 H new ATOM 0 HB2 TYR A 93 2.242 0.512 -3.758 1.00 0.00 H new ATOM 0 HB3 TYR A 93 1.949 0.829 -5.457 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -0.227 3.133 -4.744 1.00 0.00 H new ATOM 0 HD2 TYR A 93 3.911 2.352 -3.890 1.00 0.00 H new ATOM 0 HE1 TYR A 93 0.019 5.436 -3.832 1.00 0.00 H new ATOM 0 HE2 TYR A 93 4.202 4.714 -3.170 1.00 0.00 H new ATOM 0 HH TYR A 93 3.137 6.547 -2.446 1.00 0.00 H new ATOM 102 N ALA A 94 0.191 -1.685 -5.462 1.00 0.00 N ATOM 103 CA ALA A 94 0.368 -3.130 -5.589 1.00 0.00 C ATOM 104 C ALA A 94 1.656 -3.602 -4.903 1.00 0.00 C ATOM 105 O ALA A 94 1.684 -4.664 -4.288 1.00 0.00 O ATOM 106 CB ALA A 94 0.369 -3.517 -7.070 1.00 0.00 C ATOM 0 H ALA A 94 0.014 -1.213 -6.349 1.00 0.00 H new ATOM 0 HA ALA A 94 -0.464 -3.625 -5.088 1.00 0.00 H new ATOM 0 HB1 ALA A 94 0.501 -4.595 -7.164 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -0.579 -3.227 -7.523 1.00 0.00 H new ATOM 0 HB3 ALA A 94 1.186 -3.005 -7.579 1.00 0.00 H new ATOM 112 N ALA A 95 2.722 -2.801 -5.000 1.00 0.00 N ATOM 113 CA ALA A 95 3.984 -3.061 -4.320 1.00 0.00 C ATOM 114 C ALA A 95 3.796 -3.164 -2.802 1.00 0.00 C ATOM 115 O ALA A 95 4.423 -3.998 -2.150 1.00 0.00 O ATOM 116 CB ALA A 95 4.981 -1.952 -4.663 1.00 0.00 C ATOM 0 H ALA A 95 2.728 -1.948 -5.559 1.00 0.00 H new ATOM 0 HA ALA A 95 4.371 -4.020 -4.663 1.00 0.00 H new ATOM 0 HB1 ALA A 95 5.927 -2.143 -4.156 1.00 0.00 H new ATOM 0 HB2 ALA A 95 5.145 -1.931 -5.740 1.00 0.00 H new ATOM 0 HB3 ALA A 95 4.583 -0.991 -4.337 1.00 0.00 H new ATOM 122 N CYS A 96 2.929 -2.324 -2.229 1.00 0.00 N ATOM 123 CA CYS A 96 2.651 -2.278 -0.799 1.00 0.00 C ATOM 124 C CYS A 96 1.684 -3.410 -0.447 1.00 0.00 C ATOM 125 O CYS A 96 0.582 -3.166 0.040 1.00 0.00 O ATOM 126 CB CYS A 96 2.084 -0.902 -0.429 1.00 0.00 C ATOM 127 SG CYS A 96 3.223 0.478 -0.696 1.00 0.00 S ATOM 0 H CYS A 96 2.390 -1.643 -2.764 1.00 0.00 H new ATOM 0 HA CYS A 96 3.566 -2.420 -0.224 1.00 0.00 H new ATOM 0 HB2 CYS A 96 1.180 -0.728 -1.012 1.00 0.00 H new ATOM 0 HB3 CYS A 96 1.789 -0.915 0.620 1.00 0.00 H new ATOM 132 N THR A 97 2.094 -4.648 -0.726 1.00 0.00 N ATOM 133 CA THR A 97 1.283 -5.841 -0.522 1.00 0.00 C ATOM 134 C THR A 97 1.377 -6.323 0.932 1.00 0.00 C ATOM 135 O THR A 97 1.878 -5.622 1.809 1.00 0.00 O ATOM 136 CB THR A 97 1.675 -6.913 -1.558 1.00 0.00 C ATOM 137 OG1 THR A 97 0.783 -8.011 -1.497 1.00 0.00 O ATOM 138 CG2 THR A 97 3.110 -7.428 -1.387 1.00 0.00 C ATOM 0 H THR A 97 3.018 -4.850 -1.108 1.00 0.00 H new ATOM 0 HA THR A 97 0.230 -5.611 -0.685 1.00 0.00 H new ATOM 0 HB THR A 97 1.615 -6.424 -2.530 1.00 0.00 H new ATOM 0 HG1 THR A 97 1.261 -8.803 -1.173 1.00 0.00 H new ATOM 0 HG21 THR A 97 3.320 -8.180 -2.148 1.00 0.00 H new ATOM 0 HG22 THR A 97 3.809 -6.599 -1.493 1.00 0.00 H new ATOM 0 HG23 THR A 97 3.222 -7.872 -0.398 1.00 0.00 H new ATOM 146 N GLY A 98 0.892 -7.542 1.181 1.00 0.00 N ATOM 147 CA GLY A 98 0.828 -8.136 2.508 1.00 0.00 C ATOM 148 C GLY A 98 -0.153 -7.366 3.390 1.00 0.00 C ATOM 149 O GLY A 98 0.141 -7.079 4.547 1.00 0.00 O ATOM 0 H GLY A 98 0.527 -8.151 0.448 1.00 0.00 H new ATOM 0 HA2 GLY A 98 0.518 -9.178 2.432 1.00 0.00 H new ATOM 0 HA3 GLY A 98 1.818 -8.131 2.964 1.00 0.00 H new ATOM 153 N CYS A 99 -1.319 -7.034 2.827 1.00 0.00 N ATOM 154 CA CYS A 99 -2.349 -6.221 3.465 1.00 0.00 C ATOM 155 C CYS A 99 -3.718 -6.842 3.204 1.00 0.00 C ATOM 156 O CYS A 99 -3.889 -7.400 2.075 1.00 0.00 O ATOM 157 CB CYS A 99 -2.301 -4.793 2.927 1.00 0.00 C ATOM 158 SG CYS A 99 -0.770 -3.906 3.283 1.00 0.00 S ATOM 159 OXT CYS A 99 -4.585 -6.751 4.127 1.00 0.00 O ATOM 0 H CYS A 99 -1.576 -7.334 1.887 1.00 0.00 H new ATOM 0 HA CYS A 99 -2.170 -6.189 4.540 1.00 0.00 H new ATOM 0 HB2 CYS A 99 -2.447 -4.821 1.847 1.00 0.00 H new ATOM 0 HB3 CYS A 99 -3.136 -4.232 3.347 1.00 0.00 H new