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 -96:sc= 1.22 USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 20:sc= 0.7 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 -0.910 7.618 2.754 1.00 0.00 N ATOM 2 CA THR A 87 -0.235 6.528 3.453 1.00 0.00 C ATOM 3 C THR A 87 0.575 5.688 2.457 1.00 0.00 C ATOM 4 O THR A 87 1.606 5.119 2.806 1.00 0.00 O ATOM 5 CB THR A 87 -1.273 5.696 4.231 1.00 0.00 C ATOM 6 OG1 THR A 87 -0.650 4.768 5.094 1.00 0.00 O ATOM 7 CG2 THR A 87 -2.266 4.954 3.327 1.00 0.00 C ATOM 0 HA THR A 87 0.474 6.926 4.179 1.00 0.00 H new ATOM 0 HB THR A 87 -1.838 6.422 4.815 1.00 0.00 H new ATOM 0 HG1 THR A 87 -0.588 3.897 4.648 1.00 0.00 H new ATOM 0 HG21 THR A 87 -2.967 4.389 3.942 1.00 0.00 H new ATOM 0 HG22 THR A 87 -2.815 5.675 2.721 1.00 0.00 H new ATOM 0 HG23 THR A 87 -1.723 4.270 2.675 1.00 0.00 H new ATOM 17 N CYS A 88 0.096 5.611 1.212 1.00 0.00 N ATOM 18 CA CYS A 88 0.704 4.890 0.111 1.00 0.00 C ATOM 19 C CYS A 88 0.058 5.426 -1.167 1.00 0.00 C ATOM 20 O CYS A 88 -0.848 6.259 -1.078 1.00 0.00 O ATOM 21 CB CYS A 88 0.413 3.394 0.274 1.00 0.00 C ATOM 22 SG CYS A 88 1.423 2.297 -0.745 1.00 0.00 S ATOM 0 H CYS A 88 -0.770 6.076 0.940 1.00 0.00 H new ATOM 0 HA CYS A 88 1.785 5.024 0.080 1.00 0.00 H new ATOM 0 HB2 CYS A 88 0.556 3.125 1.321 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -0.637 3.217 0.039 1.00 0.00 H new ATOM 27 N GLU A 89 0.473 4.934 -2.337 1.00 0.00 N ATOM 28 CA GLU A 89 -0.322 5.032 -3.551 1.00 0.00 C ATOM 29 C GLU A 89 -1.586 4.159 -3.416 1.00 0.00 C ATOM 30 O GLU A 89 -1.966 3.765 -2.314 1.00 0.00 O ATOM 31 CB GLU A 89 0.547 4.703 -4.783 1.00 0.00 C ATOM 32 CG GLU A 89 1.037 3.244 -4.901 1.00 0.00 C ATOM 33 CD GLU A 89 2.251 2.889 -4.039 1.00 0.00 C ATOM 34 OE1 GLU A 89 2.769 3.796 -3.354 1.00 0.00 O ATOM 35 OE2 GLU A 89 2.641 1.703 -4.086 1.00 0.00 O ATOM 0 H GLU A 89 1.367 4.459 -2.463 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.672 6.053 -3.700 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -0.023 4.946 -5.679 1.00 0.00 H new ATOM 0 HB3 GLU A 89 1.419 5.357 -4.772 1.00 0.00 H new ATOM 0 HG2 GLU A 89 0.215 2.580 -4.633 1.00 0.00 H new ATOM 0 HG3 GLU A 89 1.282 3.044 -5.944 1.00 0.00 H new ATOM 42 N ILE A 90 -2.247 3.838 -4.533 1.00 0.00 N ATOM 43 CA ILE A 90 -3.490 3.072 -4.532 1.00 0.00 C ATOM 44 C ILE A 90 -3.194 1.603 -4.186 1.00 0.00 C ATOM 45 O ILE A 90 -3.175 0.738 -5.058 1.00 0.00 O ATOM 46 CB ILE A 90 -4.222 3.243 -5.881 1.00 0.00 C ATOM 47 CG1 ILE A 90 -4.344 4.717 -6.320 1.00 0.00 C ATOM 48 CG2 ILE A 90 -5.617 2.600 -5.828 1.00 0.00 C ATOM 49 CD1 ILE A 90 -5.020 5.635 -5.296 1.00 0.00 C ATOM 0 H ILE A 90 -1.931 4.105 -5.465 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.164 3.450 -3.764 1.00 0.00 H new ATOM 0 HB ILE A 90 -3.610 2.734 -6.625 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -3.347 5.103 -6.531 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -4.906 4.759 -7.253 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -6.115 2.732 -6.788 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -5.519 1.536 -5.613 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -6.207 3.075 -5.045 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -5.062 6.651 -5.690 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -6.032 5.280 -5.101 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -4.448 5.629 -4.368 1.00 0.00 H new ATOM 61 N CYS A 91 -2.958 1.336 -2.901 1.00 0.00 N ATOM 62 CA CYS A 91 -2.652 0.025 -2.348 1.00 0.00 C ATOM 63 C CYS A 91 -3.585 -0.232 -1.173 1.00 0.00 C ATOM 64 O CYS A 91 -3.675 0.593 -0.268 1.00 0.00 O ATOM 65 CB CYS A 91 -1.205 -0.002 -1.848 1.00 0.00 C ATOM 66 SG CYS A 91 0.057 -0.111 -3.136 1.00 0.00 S ATOM 0 H CYS A 91 -2.977 2.065 -2.188 1.00 0.00 H new ATOM 0 HA CYS A 91 -2.782 -0.738 -3.115 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -1.024 0.899 -1.261 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -1.087 -0.851 -1.174 1.00 0.00 H new ATOM 71 N ALA A 92 -4.245 -1.395 -1.155 1.00 0.00 N ATOM 72 CA ALA A 92 -5.001 -1.848 0.008 1.00 0.00 C ATOM 73 C ALA A 92 -4.082 -1.933 1.231 1.00 0.00 C ATOM 74 O ALA A 92 -4.477 -1.610 2.350 1.00 0.00 O ATOM 75 CB ALA A 92 -5.637 -3.209 -0.291 1.00 0.00 C ATOM 0 H ALA A 92 -4.268 -2.042 -1.943 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.794 -1.133 0.227 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -6.201 -3.546 0.579 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -6.308 -3.117 -1.145 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -4.855 -3.934 -0.519 1.00 0.00 H new ATOM 81 N TYR A 93 -2.835 -2.356 1.006 1.00 0.00 N ATOM 82 CA TYR A 93 -1.799 -2.329 2.019 1.00 0.00 C ATOM 83 C TYR A 93 -1.452 -0.880 2.354 1.00 0.00 C ATOM 84 O TYR A 93 -0.493 -0.325 1.824 1.00 0.00 O ATOM 85 CB TYR A 93 -0.554 -3.076 1.537 1.00 0.00 C ATOM 86 CG TYR A 93 -0.745 -4.560 1.303 1.00 0.00 C ATOM 87 CD1 TYR A 93 -1.295 -5.023 0.093 1.00 0.00 C ATOM 88 CD2 TYR A 93 -0.361 -5.484 2.293 1.00 0.00 C ATOM 89 CE1 TYR A 93 -1.459 -6.401 -0.126 1.00 0.00 C ATOM 90 CE2 TYR A 93 -0.508 -6.863 2.065 1.00 0.00 C ATOM 91 CZ TYR A 93 -1.041 -7.321 0.850 1.00 0.00 C ATOM 92 OH TYR A 93 -1.154 -8.660 0.627 1.00 0.00 O ATOM 0 H TYR A 93 -2.523 -2.727 0.108 1.00 0.00 H new ATOM 0 HA TYR A 93 -2.167 -2.828 2.916 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.212 -2.619 0.609 1.00 0.00 H new ATOM 0 HB3 TYR A 93 0.240 -2.939 2.271 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -1.592 -4.317 -0.669 1.00 0.00 H new ATOM 0 HD2 TYR A 93 0.047 -5.133 3.229 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -1.906 -6.753 -1.044 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -0.211 -7.571 2.825 1.00 0.00 H new ATOM 0 HH TYR A 93 -0.817 -9.151 1.405 1.00 0.00 H new ATOM 102 N ALA A 94 -2.216 -0.287 3.269 1.00 0.00 N ATOM 103 CA ALA A 94 -2.006 1.068 3.768 1.00 0.00 C ATOM 104 C ALA A 94 -0.559 1.284 4.226 1.00 0.00 C ATOM 105 O ALA A 94 0.016 2.346 4.000 1.00 0.00 O ATOM 106 CB ALA A 94 -2.984 1.344 4.913 1.00 0.00 C ATOM 0 H ALA A 94 -3.020 -0.749 3.694 1.00 0.00 H new ATOM 0 HA ALA A 94 -2.192 1.769 2.955 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -2.829 2.356 5.288 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -4.007 1.244 4.550 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -2.813 0.629 5.718 1.00 0.00 H new ATOM 112 N ALA A 95 0.030 0.260 4.855 1.00 0.00 N ATOM 113 CA ALA A 95 1.413 0.261 5.322 1.00 0.00 C ATOM 114 C ALA A 95 2.437 0.383 4.182 1.00 0.00 C ATOM 115 O ALA A 95 3.613 0.622 4.441 1.00 0.00 O ATOM 116 CB ALA A 95 1.668 -1.014 6.130 1.00 0.00 C ATOM 0 H ALA A 95 -0.458 -0.613 5.056 1.00 0.00 H new ATOM 0 HA ALA A 95 1.547 1.144 5.947 1.00 0.00 H new ATOM 0 HB1 ALA A 95 2.699 -1.021 6.483 1.00 0.00 H new ATOM 0 HB2 ALA A 95 0.992 -1.044 6.985 1.00 0.00 H new ATOM 0 HB3 ALA A 95 1.494 -1.886 5.499 1.00 0.00 H new ATOM 122 N CYS A 96 2.006 0.204 2.931 1.00 0.00 N ATOM 123 CA CYS A 96 2.808 0.435 1.738 1.00 0.00 C ATOM 124 C CYS A 96 3.965 -0.554 1.647 1.00 0.00 C ATOM 125 O CYS A 96 5.127 -0.190 1.484 1.00 0.00 O ATOM 126 CB CYS A 96 3.252 1.902 1.664 1.00 0.00 C ATOM 127 SG CYS A 96 3.360 2.555 -0.017 1.00 0.00 S ATOM 0 H CYS A 96 1.061 -0.115 2.719 1.00 0.00 H new ATOM 0 HA CYS A 96 2.193 0.251 0.857 1.00 0.00 H new ATOM 0 HB2 CYS A 96 2.552 2.512 2.235 1.00 0.00 H new ATOM 0 HB3 CYS A 96 4.226 2.001 2.144 1.00 0.00 H new ATOM 132 N THR A 97 3.639 -1.841 1.771 1.00 0.00 N ATOM 133 CA THR A 97 4.556 -2.963 1.657 1.00 0.00 C ATOM 134 C THR A 97 3.688 -4.170 1.307 1.00 0.00 C ATOM 135 O THR A 97 2.525 -4.217 1.702 1.00 0.00 O ATOM 136 CB THR A 97 5.326 -3.144 2.978 1.00 0.00 C ATOM 137 OG1 THR A 97 6.262 -2.098 3.138 1.00 0.00 O ATOM 138 CG2 THR A 97 6.117 -4.456 3.039 1.00 0.00 C ATOM 0 H THR A 97 2.682 -2.138 1.963 1.00 0.00 H new ATOM 0 HA THR A 97 5.315 -2.815 0.889 1.00 0.00 H new ATOM 0 HB THR A 97 4.570 -3.147 3.763 1.00 0.00 H new ATOM 0 HG1 THR A 97 6.006 -1.341 2.571 1.00 0.00 H new ATOM 0 HG21 THR A 97 6.637 -4.523 3.995 1.00 0.00 H new ATOM 0 HG22 THR A 97 5.433 -5.298 2.938 1.00 0.00 H new ATOM 0 HG23 THR A 97 6.844 -4.480 2.228 1.00 0.00 H new ATOM 146 N GLY A 98 4.224 -5.112 0.525 1.00 0.00 N ATOM 147 CA GLY A 98 3.488 -6.290 0.082 1.00 0.00 C ATOM 148 C GLY A 98 2.337 -5.949 -0.868 1.00 0.00 C ATOM 149 O GLY A 98 1.429 -6.756 -1.044 1.00 0.00 O ATOM 0 H GLY A 98 5.184 -5.075 0.183 1.00 0.00 H new ATOM 0 HA2 GLY A 98 4.174 -6.975 -0.417 1.00 0.00 H new ATOM 0 HA3 GLY A 98 3.092 -6.813 0.952 1.00 0.00 H new ATOM 153 N CYS A 99 2.384 -4.774 -1.505 1.00 0.00 N ATOM 154 CA CYS A 99 1.371 -4.327 -2.453 1.00 0.00 C ATOM 155 C CYS A 99 1.721 -4.795 -3.864 1.00 0.00 C ATOM 156 O CYS A 99 0.790 -5.316 -4.551 1.00 0.00 O ATOM 157 CB CYS A 99 1.264 -2.803 -2.414 1.00 0.00 C ATOM 158 SG CYS A 99 0.077 -2.137 -3.601 1.00 0.00 S ATOM 159 OXT CYS A 99 2.921 -4.626 -4.244 1.00 0.00 O ATOM 0 H CYS A 99 3.139 -4.101 -1.371 1.00 0.00 H new ATOM 0 HA CYS A 99 0.410 -4.759 -2.174 1.00 0.00 H new ATOM 0 HB2 CYS A 99 0.976 -2.492 -1.410 1.00 0.00 H new ATOM 0 HB3 CYS A 99 2.245 -2.372 -2.612 1.00 0.00 H new TER 164 CYS A 99