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 -39:sc= 0.74 USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0.391 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 3.501 6.324 -0.150 1.00 0.00 N ATOM 2 CA THR A 87 2.491 6.931 0.707 1.00 0.00 C ATOM 3 C THR A 87 1.349 5.926 0.889 1.00 0.00 C ATOM 4 O THR A 87 0.170 6.256 0.755 1.00 0.00 O ATOM 5 CB THR A 87 2.052 8.293 0.131 1.00 0.00 C ATOM 6 OG1 THR A 87 0.969 8.824 0.864 1.00 0.00 O ATOM 7 CG2 THR A 87 1.654 8.219 -1.348 1.00 0.00 C ATOM 0 HA THR A 87 2.887 7.154 1.698 1.00 0.00 H new ATOM 0 HB THR A 87 2.922 8.944 0.215 1.00 0.00 H new ATOM 0 HG1 THR A 87 0.355 8.101 1.110 1.00 0.00 H new ATOM 0 HG21 THR A 87 1.355 9.208 -1.694 1.00 0.00 H new ATOM 0 HG22 THR A 87 2.503 7.870 -1.936 1.00 0.00 H new ATOM 0 HG23 THR A 87 0.821 7.526 -1.466 1.00 0.00 H new ATOM 17 N CYS A 88 1.704 4.675 1.186 1.00 0.00 N ATOM 18 CA CYS A 88 0.773 3.553 1.240 1.00 0.00 C ATOM 19 C CYS A 88 -0.009 3.529 2.556 1.00 0.00 C ATOM 20 O CYS A 88 -0.118 2.484 3.197 1.00 0.00 O ATOM 21 CB CYS A 88 1.552 2.252 1.019 1.00 0.00 C ATOM 22 SG CYS A 88 2.022 1.949 -0.690 1.00 0.00 S ATOM 0 H CYS A 88 2.666 4.411 1.399 1.00 0.00 H new ATOM 0 HA CYS A 88 0.032 3.665 0.449 1.00 0.00 H new ATOM 0 HB2 CYS A 88 2.453 2.273 1.632 1.00 0.00 H new ATOM 0 HB3 CYS A 88 0.947 1.416 1.370 1.00 0.00 H new ATOM 27 N GLU A 89 -0.601 4.665 2.937 1.00 0.00 N ATOM 28 CA GLU A 89 -1.273 4.833 4.220 1.00 0.00 C ATOM 29 C GLU A 89 -2.341 3.756 4.430 1.00 0.00 C ATOM 30 O GLU A 89 -2.503 3.242 5.532 1.00 0.00 O ATOM 31 CB GLU A 89 -1.887 6.239 4.327 1.00 0.00 C ATOM 32 CG GLU A 89 -0.924 7.376 3.950 1.00 0.00 C ATOM 33 CD GLU A 89 0.448 7.231 4.601 1.00 0.00 C ATOM 34 OE1 GLU A 89 0.530 7.510 5.816 1.00 0.00 O ATOM 35 OE2 GLU A 89 1.382 6.829 3.874 1.00 0.00 O ATOM 0 H GLU A 89 -0.625 5.501 2.353 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.529 4.721 5.008 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -2.763 6.291 3.681 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -2.234 6.395 5.348 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -0.806 7.401 2.867 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -1.362 8.329 4.245 1.00 0.00 H new ATOM 42 N ILE A 90 -3.053 3.416 3.352 1.00 0.00 N ATOM 43 CA ILE A 90 -4.030 2.338 3.314 1.00 0.00 C ATOM 44 C ILE A 90 -3.631 1.315 2.244 1.00 0.00 C ATOM 45 O ILE A 90 -4.480 0.837 1.498 1.00 0.00 O ATOM 46 CB ILE A 90 -5.440 2.925 3.100 1.00 0.00 C ATOM 47 CG1 ILE A 90 -5.509 3.820 1.845 1.00 0.00 C ATOM 48 CG2 ILE A 90 -5.861 3.714 4.350 1.00 0.00 C ATOM 49 CD1 ILE A 90 -6.947 4.187 1.467 1.00 0.00 C ATOM 0 H ILE A 90 -2.959 3.900 2.459 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.050 1.805 4.265 1.00 0.00 H new ATOM 0 HB ILE A 90 -6.131 2.098 2.939 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -4.939 4.732 2.021 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -5.037 3.305 1.009 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -6.858 4.129 4.200 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -5.872 3.049 5.214 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -5.153 4.524 4.525 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -6.940 4.817 0.578 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -7.513 3.278 1.263 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -7.413 4.727 2.291 1.00 0.00 H new ATOM 61 N CYS A 91 -2.335 0.981 2.157 1.00 0.00 N ATOM 62 CA CYS A 91 -1.818 -0.002 1.205 1.00 0.00 C ATOM 63 C CYS A 91 -2.230 0.357 -0.225 1.00 0.00 C ATOM 64 O CYS A 91 -2.762 -0.462 -0.969 1.00 0.00 O ATOM 65 CB CYS A 91 -2.224 -1.419 1.616 1.00 0.00 C ATOM 66 SG CYS A 91 -1.333 -2.057 3.052 1.00 0.00 S ATOM 0 H CYS A 91 -1.614 1.391 2.751 1.00 0.00 H new ATOM 0 HA CYS A 91 -0.728 0.022 1.223 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -3.293 -1.431 1.831 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -2.061 -2.091 0.773 1.00 0.00 H new ATOM 71 N ALA A 92 -1.977 1.615 -0.598 1.00 0.00 N ATOM 72 CA ALA A 92 -2.440 2.197 -1.850 1.00 0.00 C ATOM 73 C ALA A 92 -1.906 1.451 -3.076 1.00 0.00 C ATOM 74 O ALA A 92 -2.638 1.242 -4.039 1.00 0.00 O ATOM 75 CB ALA A 92 -2.030 3.672 -1.903 1.00 0.00 C ATOM 0 H ALA A 92 -1.436 2.263 -0.026 1.00 0.00 H new ATOM 0 HA ALA A 92 -3.526 2.109 -1.878 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -2.375 4.112 -2.839 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -2.479 4.205 -1.065 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -0.944 3.750 -1.843 1.00 0.00 H new ATOM 81 N TYR A 93 -0.617 1.103 -3.063 1.00 0.00 N ATOM 82 CA TYR A 93 0.055 0.497 -4.205 1.00 0.00 C ATOM 83 C TYR A 93 0.138 -1.011 -3.995 1.00 0.00 C ATOM 84 O TYR A 93 0.488 -1.450 -2.905 1.00 0.00 O ATOM 85 CB TYR A 93 1.466 1.087 -4.354 1.00 0.00 C ATOM 86 CG TYR A 93 1.574 2.604 -4.357 1.00 0.00 C ATOM 87 CD1 TYR A 93 0.534 3.409 -4.863 1.00 0.00 C ATOM 88 CD2 TYR A 93 2.740 3.213 -3.857 1.00 0.00 C ATOM 89 CE1 TYR A 93 0.651 4.809 -4.840 1.00 0.00 C ATOM 90 CE2 TYR A 93 2.865 4.612 -3.856 1.00 0.00 C ATOM 91 CZ TYR A 93 1.822 5.410 -4.352 1.00 0.00 C ATOM 92 OH TYR A 93 1.942 6.766 -4.369 1.00 0.00 O ATOM 0 H TYR A 93 -0.011 1.236 -2.254 1.00 0.00 H new ATOM 0 HA TYR A 93 -0.509 0.706 -5.114 1.00 0.00 H new ATOM 0 HB2 TYR A 93 2.083 0.703 -3.541 1.00 0.00 H new ATOM 0 HB3 TYR A 93 1.895 0.713 -5.284 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -0.355 2.949 -5.269 1.00 0.00 H new ATOM 0 HD2 TYR A 93 3.543 2.602 -3.472 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -0.161 5.424 -5.198 1.00 0.00 H new ATOM 0 HE2 TYR A 93 3.763 5.074 -3.474 1.00 0.00 H new ATOM 0 HH TYR A 93 2.811 7.022 -3.996 1.00 0.00 H new ATOM 102 N ALA A 94 -0.110 -1.803 -5.042 1.00 0.00 N ATOM 103 CA ALA A 94 0.000 -3.261 -4.985 1.00 0.00 C ATOM 104 C ALA A 94 1.362 -3.713 -4.439 1.00 0.00 C ATOM 105 O ALA A 94 1.452 -4.717 -3.737 1.00 0.00 O ATOM 106 CB ALA A 94 -0.244 -3.845 -6.379 1.00 0.00 C ATOM 0 H ALA A 94 -0.394 -1.449 -5.955 1.00 0.00 H new ATOM 0 HA ALA A 94 -0.758 -3.633 -4.295 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -0.162 -4.931 -6.338 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -1.242 -3.569 -6.720 1.00 0.00 H new ATOM 0 HB3 ALA A 94 0.498 -3.451 -7.073 1.00 0.00 H new ATOM 112 N ALA A 95 2.421 -2.959 -4.757 1.00 0.00 N ATOM 113 CA ALA A 95 3.760 -3.180 -4.224 1.00 0.00 C ATOM 114 C ALA A 95 3.753 -3.252 -2.693 1.00 0.00 C ATOM 115 O ALA A 95 4.469 -4.062 -2.104 1.00 0.00 O ATOM 116 CB ALA A 95 4.685 -2.058 -4.703 1.00 0.00 C ATOM 0 H ALA A 95 2.366 -2.169 -5.400 1.00 0.00 H new ATOM 0 HA ALA A 95 4.125 -4.139 -4.591 1.00 0.00 H new ATOM 0 HB1 ALA A 95 5.688 -2.219 -4.307 1.00 0.00 H new ATOM 0 HB2 ALA A 95 4.721 -2.056 -5.792 1.00 0.00 H new ATOM 0 HB3 ALA A 95 4.306 -1.099 -4.351 1.00 0.00 H new ATOM 122 N CYS A 96 2.936 -2.420 -2.042 1.00 0.00 N ATOM 123 CA CYS A 96 2.753 -2.415 -0.597 1.00 0.00 C ATOM 124 C CYS A 96 1.844 -3.589 -0.229 1.00 0.00 C ATOM 125 O CYS A 96 0.701 -3.407 0.184 1.00 0.00 O ATOM 126 CB CYS A 96 2.191 -1.062 -0.152 1.00 0.00 C ATOM 127 SG CYS A 96 3.300 0.326 -0.497 1.00 0.00 S ATOM 0 H CYS A 96 2.373 -1.717 -2.520 1.00 0.00 H new ATOM 0 HA CYS A 96 3.701 -2.543 -0.074 1.00 0.00 H new ATOM 0 HB2 CYS A 96 1.239 -0.890 -0.654 1.00 0.00 H new ATOM 0 HB3 CYS A 96 1.986 -1.096 0.918 1.00 0.00 H new ATOM 132 N THR A 97 2.372 -4.798 -0.435 1.00 0.00 N ATOM 133 CA THR A 97 1.663 -6.060 -0.299 1.00 0.00 C ATOM 134 C THR A 97 1.508 -6.451 1.178 1.00 0.00 C ATOM 135 O THR A 97 1.512 -5.600 2.068 1.00 0.00 O ATOM 136 CB THR A 97 2.364 -7.120 -1.175 1.00 0.00 C ATOM 137 OG1 THR A 97 1.635 -8.334 -1.182 1.00 0.00 O ATOM 138 CG2 THR A 97 3.804 -7.417 -0.736 1.00 0.00 C ATOM 0 H THR A 97 3.346 -4.923 -0.712 1.00 0.00 H new ATOM 0 HA THR A 97 0.640 -5.971 -0.665 1.00 0.00 H new ATOM 0 HB THR A 97 2.400 -6.690 -2.176 1.00 0.00 H new ATOM 0 HG1 THR A 97 2.097 -8.990 -1.745 1.00 0.00 H new ATOM 0 HG21 THR A 97 4.237 -8.170 -1.394 1.00 0.00 H new ATOM 0 HG22 THR A 97 4.397 -6.504 -0.790 1.00 0.00 H new ATOM 0 HG23 THR A 97 3.803 -7.788 0.289 1.00 0.00 H new ATOM 146 N GLY A 98 1.310 -7.741 1.454 1.00 0.00 N ATOM 147 CA GLY A 98 0.899 -8.233 2.763 1.00 0.00 C ATOM 148 C GLY A 98 -0.593 -7.962 2.934 1.00 0.00 C ATOM 149 O GLY A 98 -1.387 -8.889 3.077 1.00 0.00 O ATOM 0 H GLY A 98 1.433 -8.481 0.763 1.00 0.00 H new ATOM 0 HA2 GLY A 98 1.102 -9.300 2.848 1.00 0.00 H new ATOM 0 HA3 GLY A 98 1.467 -7.737 3.550 1.00 0.00 H new ATOM 153 N CYS A 99 -0.974 -6.686 2.838 1.00 0.00 N ATOM 154 CA CYS A 99 -2.334 -6.275 2.509 1.00 0.00 C ATOM 155 C CYS A 99 -2.843 -7.055 1.295 1.00 0.00 C ATOM 156 O CYS A 99 -2.056 -7.162 0.305 1.00 0.00 O ATOM 157 CB CYS A 99 -2.346 -4.777 2.189 1.00 0.00 C ATOM 158 SG CYS A 99 -2.491 -3.683 3.617 1.00 0.00 S ATOM 159 OXT CYS A 99 -4.025 -7.517 1.357 1.00 0.00 O ATOM 0 H CYS A 99 -0.337 -5.903 2.989 1.00 0.00 H new ATOM 0 HA CYS A 99 -2.983 -6.479 3.360 1.00 0.00 H new ATOM 0 HB2 CYS A 99 -1.429 -4.529 1.654 1.00 0.00 H new ATOM 0 HB3 CYS A 99 -3.175 -4.574 1.511 1.00 0.00 H new TER 164 CYS A 99