USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 63 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 96 CYS SG : rot -44:sc= -0.189 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N GLU A 89 1.680 2.346 -2.725 1.00 0.00 N ATOM 28 CA GLU A 89 0.670 2.400 -3.771 1.00 0.00 C ATOM 29 C GLU A 89 -0.722 2.484 -3.135 1.00 0.00 C ATOM 30 O GLU A 89 -0.944 1.971 -2.038 1.00 0.00 O ATOM 31 CB GLU A 89 0.792 1.182 -4.690 1.00 0.00 C ATOM 32 CG GLU A 89 2.153 1.146 -5.398 1.00 0.00 C ATOM 33 CD GLU A 89 2.288 -0.072 -6.304 1.00 0.00 C ATOM 34 OE1 GLU A 89 1.467 -0.171 -7.241 1.00 0.00 O ATOM 35 OE2 GLU A 89 3.195 -0.890 -6.037 1.00 0.00 O ATOM 0 HA GLU A 89 0.824 3.290 -4.381 1.00 0.00 H new ATOM 0 HB2 GLU A 89 0.660 0.270 -4.107 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -0.005 1.204 -5.433 1.00 0.00 H new ATOM 0 HG2 GLU A 89 2.280 2.054 -5.988 1.00 0.00 H new ATOM 0 HG3 GLU A 89 2.950 1.136 -4.654 1.00 0.00 H new ATOM 42 N ILE A 90 -1.665 3.125 -3.833 1.00 0.00 N ATOM 43 CA ILE A 90 -3.041 3.297 -3.378 1.00 0.00 C ATOM 44 C ILE A 90 -3.789 1.959 -3.474 1.00 0.00 C ATOM 45 O ILE A 90 -4.649 1.756 -4.326 1.00 0.00 O ATOM 46 CB ILE A 90 -3.702 4.473 -4.133 1.00 0.00 C ATOM 47 CG1 ILE A 90 -5.125 4.798 -3.640 1.00 0.00 C ATOM 48 CG2 ILE A 90 -3.739 4.295 -5.661 1.00 0.00 C ATOM 49 CD1 ILE A 90 -5.193 5.104 -2.140 1.00 0.00 C ATOM 0 H ILE A 90 -1.486 3.545 -4.745 1.00 0.00 H new ATOM 0 HA ILE A 90 -3.075 3.576 -2.325 1.00 0.00 H new ATOM 0 HB ILE A 90 -3.046 5.312 -3.900 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -5.508 5.654 -4.196 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -5.780 3.955 -3.862 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -4.218 5.162 -6.117 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -2.722 4.201 -6.041 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -4.304 3.396 -5.909 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -6.223 5.324 -1.860 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -4.840 4.240 -1.576 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -4.564 5.965 -1.916 1.00 0.00 H new ATOM 61 N CYS A 91 -3.420 1.020 -2.604 1.00 0.00 N ATOM 62 CA CYS A 91 -3.878 -0.359 -2.627 1.00 0.00 C ATOM 63 C CYS A 91 -4.374 -0.765 -1.238 1.00 0.00 C ATOM 64 O CYS A 91 -4.387 0.040 -0.311 1.00 0.00 O ATOM 65 CB CYS A 91 -2.709 -1.262 -3.025 1.00 0.00 C ATOM 66 SG CYS A 91 -2.021 -1.076 -4.684 1.00 0.00 S ATOM 0 H CYS A 91 -2.772 1.210 -1.840 1.00 0.00 H new ATOM 0 HA CYS A 91 -4.693 -0.460 -3.344 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -1.903 -1.100 -2.309 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -3.033 -2.297 -2.912 1.00 0.00 H new ATOM 71 N ALA A 92 -4.749 -2.041 -1.093 1.00 0.00 N ATOM 72 CA ALA A 92 -5.215 -2.622 0.157 1.00 0.00 C ATOM 73 C ALA A 92 -4.232 -2.395 1.308 1.00 0.00 C ATOM 74 O ALA A 92 -4.649 -2.026 2.406 1.00 0.00 O ATOM 75 CB ALA A 92 -5.465 -4.120 -0.044 1.00 0.00 C ATOM 0 H ALA A 92 -4.734 -2.709 -1.864 1.00 0.00 H new ATOM 0 HA ALA A 92 -6.143 -2.122 0.434 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -5.814 -4.559 0.890 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -6.221 -4.262 -0.817 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -4.538 -4.606 -0.349 1.00 0.00 H new ATOM 81 N TYR A 93 -2.934 -2.646 1.095 1.00 0.00 N ATOM 82 CA TYR A 93 -1.968 -2.567 2.182 1.00 0.00 C ATOM 83 C TYR A 93 -1.607 -1.118 2.505 1.00 0.00 C ATOM 84 O TYR A 93 -0.510 -0.642 2.215 1.00 0.00 O ATOM 85 CB TYR A 93 -0.735 -3.429 1.913 1.00 0.00 C ATOM 86 CG TYR A 93 -0.990 -4.899 1.608 1.00 0.00 C ATOM 87 CD1 TYR A 93 -2.044 -5.604 2.225 1.00 0.00 C ATOM 88 CD2 TYR A 93 -0.148 -5.574 0.704 1.00 0.00 C ATOM 89 CE1 TYR A 93 -2.266 -6.957 1.916 1.00 0.00 C ATOM 90 CE2 TYR A 93 -0.370 -6.927 0.397 1.00 0.00 C ATOM 91 CZ TYR A 93 -1.430 -7.619 1.004 1.00 0.00 C ATOM 92 OH TYR A 93 -1.650 -8.931 0.715 1.00 0.00 O ATOM 0 H TYR A 93 -2.539 -2.902 0.190 1.00 0.00 H new ATOM 0 HA TYR A 93 -2.443 -2.980 3.072 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.191 -2.995 1.074 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -0.080 -3.369 2.782 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -2.683 -5.103 2.937 1.00 0.00 H new ATOM 0 HD2 TYR A 93 0.675 -5.048 0.243 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -3.082 -7.489 2.382 1.00 0.00 H new ATOM 0 HE2 TYR A 93 0.274 -7.434 -0.306 1.00 0.00 H new ATOM 0 HH TYR A 93 -0.984 -9.239 0.065 1.00 0.00 H new ATOM 102 N ALA A 94 -2.528 -0.456 3.205 1.00 0.00 N ATOM 103 CA ALA A 94 -2.374 0.882 3.765 1.00 0.00 C ATOM 104 C ALA A 94 -1.099 1.002 4.607 1.00 0.00 C ATOM 105 O ALA A 94 -0.520 2.081 4.704 1.00 0.00 O ATOM 106 CB ALA A 94 -3.610 1.225 4.599 1.00 0.00 C ATOM 0 H ALA A 94 -3.444 -0.859 3.405 1.00 0.00 H new ATOM 0 HA ALA A 94 -2.280 1.593 2.944 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -3.499 2.224 5.020 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -4.496 1.194 3.965 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -3.716 0.501 5.407 1.00 0.00 H new ATOM 112 N ALA A 95 -0.629 -0.115 5.174 1.00 0.00 N ATOM 113 CA ALA A 95 0.651 -0.208 5.867 1.00 0.00 C ATOM 114 C ALA A 95 1.865 -0.019 4.939 1.00 0.00 C ATOM 115 O ALA A 95 2.996 -0.194 5.386 1.00 0.00 O ATOM 116 CB ALA A 95 0.723 -1.560 6.583 1.00 0.00 C ATOM 0 H ALA A 95 -1.143 -0.996 5.161 1.00 0.00 H new ATOM 0 HA ALA A 95 0.701 0.611 6.585 1.00 0.00 H new ATOM 0 HB1 ALA A 95 1.675 -1.644 7.106 1.00 0.00 H new ATOM 0 HB2 ALA A 95 -0.093 -1.635 7.301 1.00 0.00 H new ATOM 0 HB3 ALA A 95 0.638 -2.364 5.852 1.00 0.00 H new ATOM 122 N CYS A 96 1.658 0.322 3.662 1.00 0.00 N ATOM 123 CA CYS A 96 2.701 0.654 2.697 1.00 0.00 C ATOM 124 C CYS A 96 3.543 -0.573 2.352 1.00 0.00 C ATOM 125 O CYS A 96 4.726 -0.476 2.030 1.00 0.00 O ATOM 126 CB CYS A 96 3.550 1.838 3.179 1.00 0.00 C ATOM 127 SG CYS A 96 4.669 2.493 1.920 1.00 0.00 S ATOM 0 H CYS A 96 0.721 0.375 3.261 1.00 0.00 H new ATOM 0 HA CYS A 96 2.220 0.974 1.772 1.00 0.00 H new ATOM 0 HB2 CYS A 96 2.887 2.636 3.513 1.00 0.00 H new ATOM 0 HB3 CYS A 96 4.135 1.526 4.044 1.00 0.00 H new ATOM 0 HG CYS A 96 5.256 1.509 1.307 1.00 0.00 H new ATOM 132 N THR A 97 2.924 -1.755 2.362 1.00 0.00 N ATOM 133 CA THR A 97 3.579 -2.997 1.979 1.00 0.00 C ATOM 134 C THR A 97 3.612 -3.086 0.446 1.00 0.00 C ATOM 135 O THR A 97 3.072 -4.016 -0.153 1.00 0.00 O ATOM 136 CB THR A 97 2.838 -4.163 2.653 1.00 0.00 C ATOM 137 OG1 THR A 97 2.422 -3.769 3.949 1.00 0.00 O ATOM 138 CG2 THR A 97 3.717 -5.410 2.764 1.00 0.00 C ATOM 0 H THR A 97 1.949 -1.873 2.638 1.00 0.00 H new ATOM 0 HA THR A 97 4.615 -3.039 2.316 1.00 0.00 H new ATOM 0 HB THR A 97 1.977 -4.413 2.034 1.00 0.00 H new ATOM 0 HG1 THR A 97 1.948 -4.511 4.380 1.00 0.00 H new ATOM 0 HG21 THR A 97 3.155 -6.210 3.246 1.00 0.00 H new ATOM 0 HG22 THR A 97 4.022 -5.730 1.768 1.00 0.00 H new ATOM 0 HG23 THR A 97 4.602 -5.180 3.358 1.00 0.00 H new ATOM 146 N GLY A 98 4.215 -2.079 -0.193 1.00 0.00 N ATOM 147 CA GLY A 98 4.179 -1.874 -1.632 1.00 0.00 C ATOM 148 C GLY A 98 2.755 -1.574 -2.102 1.00 0.00 C ATOM 149 O GLY A 98 2.409 -0.421 -2.358 1.00 0.00 O ATOM 0 H GLY A 98 4.756 -1.367 0.297 1.00 0.00 H new ATOM 0 HA2 GLY A 98 4.838 -1.049 -1.903 1.00 0.00 H new ATOM 0 HA3 GLY A 98 4.555 -2.762 -2.140 1.00 0.00 H new ATOM 153 N CYS A 99 1.934 -2.623 -2.208 1.00 0.00 N ATOM 154 CA CYS A 99 0.568 -2.562 -2.710 1.00 0.00 C ATOM 155 C CYS A 99 -0.286 -3.650 -2.056 1.00 0.00 C ATOM 156 O CYS A 99 0.019 -4.853 -2.330 1.00 0.00 O ATOM 157 CB CYS A 99 0.565 -2.736 -4.232 1.00 0.00 C ATOM 158 SG CYS A 99 -1.077 -2.912 -4.973 1.00 0.00 S ATOM 159 OXT CYS A 99 -1.227 -3.286 -1.286 1.00 0.00 O ATOM 0 H CYS A 99 2.215 -3.565 -1.937 1.00 0.00 H new ATOM 0 HA CYS A 99 0.144 -1.589 -2.461 1.00 0.00 H new ATOM 0 HB2 CYS A 99 1.061 -1.877 -4.683 1.00 0.00 H new ATOM 0 HB3 CYS A 99 1.158 -3.615 -4.484 1.00 0.00 H new