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= 0.307 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 88 1.359 3.955 1.452 1.00 0.00 N ATOM 18 CA CYS A 88 1.116 2.567 1.816 1.00 0.00 C ATOM 19 C CYS A 88 0.298 2.442 3.099 1.00 0.00 C ATOM 20 O CYS A 88 -0.200 1.355 3.378 1.00 0.00 O ATOM 21 CB CYS A 88 2.424 1.772 1.921 1.00 0.00 C ATOM 22 SG CYS A 88 3.272 1.397 0.365 1.00 0.00 S ATOM 0 HA CYS A 88 0.524 2.134 1.010 1.00 0.00 H new ATOM 0 HB2 CYS A 88 3.111 2.329 2.558 1.00 0.00 H new ATOM 0 HB3 CYS A 88 2.211 0.831 2.428 1.00 0.00 H new ATOM 27 N GLU A 89 0.092 3.525 3.856 1.00 0.00 N ATOM 28 CA GLU A 89 -0.791 3.504 5.019 1.00 0.00 C ATOM 29 C GLU A 89 -2.192 3.051 4.589 1.00 0.00 C ATOM 30 O GLU A 89 -2.831 2.263 5.279 1.00 0.00 O ATOM 31 CB GLU A 89 -0.790 4.892 5.685 1.00 0.00 C ATOM 32 CG GLU A 89 -1.372 4.898 7.109 1.00 0.00 C ATOM 33 CD GLU A 89 -2.890 4.730 7.164 1.00 0.00 C ATOM 34 OE1 GLU A 89 -3.564 5.364 6.323 1.00 0.00 O ATOM 35 OE2 GLU A 89 -3.347 3.990 8.060 1.00 0.00 O ATOM 0 H GLU A 89 0.529 4.430 3.680 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.436 2.789 5.761 1.00 0.00 H new ATOM 0 HB2 GLU A 89 0.233 5.268 5.719 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -1.363 5.582 5.066 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -0.908 4.096 7.683 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -1.103 5.836 7.596 1.00 0.00 H new ATOM 42 N ILE A 90 -2.634 3.510 3.414 1.00 0.00 N ATOM 43 CA ILE A 90 -3.895 3.104 2.800 1.00 0.00 C ATOM 44 C ILE A 90 -3.669 2.018 1.738 1.00 0.00 C ATOM 45 O ILE A 90 -4.537 1.801 0.896 1.00 0.00 O ATOM 46 CB ILE A 90 -4.604 4.343 2.211 1.00 0.00 C ATOM 47 CG1 ILE A 90 -3.763 5.024 1.113 1.00 0.00 C ATOM 48 CG2 ILE A 90 -4.939 5.335 3.335 1.00 0.00 C ATOM 49 CD1 ILE A 90 -4.541 6.110 0.366 1.00 0.00 C ATOM 0 H ILE A 90 -2.113 4.186 2.855 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.540 2.668 3.563 1.00 0.00 H new ATOM 0 HB ILE A 90 -5.528 4.008 1.740 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -2.873 5.464 1.562 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -3.423 4.271 0.402 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -5.439 6.207 2.914 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -5.596 4.855 4.060 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -4.020 5.648 3.830 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -3.902 6.557 -0.396 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -5.417 5.668 -0.109 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -4.859 6.879 1.070 1.00 0.00 H new ATOM 61 N CYS A 91 -2.507 1.349 1.764 1.00 0.00 N ATOM 62 CA CYS A 91 -2.058 0.353 0.794 1.00 0.00 C ATOM 63 C CYS A 91 -2.490 0.691 -0.634 1.00 0.00 C ATOM 64 O CYS A 91 -3.146 -0.105 -1.302 1.00 0.00 O ATOM 65 CB CYS A 91 -2.473 -1.055 1.236 1.00 0.00 C ATOM 66 SG CYS A 91 -1.537 -1.677 2.648 1.00 0.00 S ATOM 0 H CYS A 91 -1.822 1.500 2.504 1.00 0.00 H new ATOM 0 HA CYS A 91 -0.968 0.373 0.770 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -3.533 -1.049 1.488 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -2.348 -1.741 0.398 1.00 0.00 H new ATOM 71 N ALA A 92 -2.105 1.882 -1.109 1.00 0.00 N ATOM 72 CA ALA A 92 -2.592 2.410 -2.379 1.00 0.00 C ATOM 73 C ALA A 92 -2.270 1.514 -3.581 1.00 0.00 C ATOM 74 O ALA A 92 -3.009 1.528 -4.562 1.00 0.00 O ATOM 75 CB ALA A 92 -2.008 3.804 -2.607 1.00 0.00 C ATOM 0 H ALA A 92 -1.452 2.499 -0.625 1.00 0.00 H new ATOM 0 HA ALA A 92 -3.679 2.450 -2.305 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -2.371 4.200 -3.556 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -2.316 4.465 -1.796 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -0.920 3.743 -2.632 1.00 0.00 H new ATOM 81 N TYR A 93 -1.144 0.793 -3.540 1.00 0.00 N ATOM 82 CA TYR A 93 -0.619 0.043 -4.675 1.00 0.00 C ATOM 83 C TYR A 93 -0.237 -1.362 -4.224 1.00 0.00 C ATOM 84 O TYR A 93 0.153 -1.544 -3.075 1.00 0.00 O ATOM 85 CB TYR A 93 0.616 0.763 -5.233 1.00 0.00 C ATOM 86 CG TYR A 93 0.429 2.257 -5.416 1.00 0.00 C ATOM 87 CD1 TYR A 93 -0.547 2.738 -6.308 1.00 0.00 C ATOM 88 CD2 TYR A 93 1.200 3.165 -4.666 1.00 0.00 C ATOM 89 CE1 TYR A 93 -0.786 4.117 -6.412 1.00 0.00 C ATOM 90 CE2 TYR A 93 0.970 4.545 -4.784 1.00 0.00 C ATOM 91 CZ TYR A 93 -0.026 5.021 -5.652 1.00 0.00 C ATOM 92 OH TYR A 93 -0.249 6.362 -5.754 1.00 0.00 O ATOM 0 H TYR A 93 -0.567 0.716 -2.702 1.00 0.00 H new ATOM 0 HA TYR A 93 -1.380 -0.025 -5.453 1.00 0.00 H new ATOM 0 HB2 TYR A 93 1.458 0.592 -4.562 1.00 0.00 H new ATOM 0 HB3 TYR A 93 0.879 0.320 -6.193 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -1.113 2.045 -6.913 1.00 0.00 H new ATOM 0 HD2 TYR A 93 1.968 2.800 -4.000 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -1.555 4.483 -7.077 1.00 0.00 H new ATOM 0 HE2 TYR A 93 1.560 5.241 -4.206 1.00 0.00 H new ATOM 0 HH TYR A 93 0.364 6.842 -5.158 1.00 0.00 H new ATOM 102 N ALA A 94 -0.279 -2.336 -5.138 1.00 0.00 N ATOM 103 CA ALA A 94 0.096 -3.724 -4.862 1.00 0.00 C ATOM 104 C ALA A 94 1.502 -3.837 -4.258 1.00 0.00 C ATOM 105 O ALA A 94 1.762 -4.727 -3.452 1.00 0.00 O ATOM 106 CB ALA A 94 -0.004 -4.543 -6.151 1.00 0.00 C ATOM 0 H ALA A 94 -0.578 -2.180 -6.101 1.00 0.00 H new ATOM 0 HA ALA A 94 -0.597 -4.119 -4.120 1.00 0.00 H new ATOM 0 HB1 ALA A 94 0.275 -5.577 -5.948 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -1.027 -4.510 -6.525 1.00 0.00 H new ATOM 0 HB3 ALA A 94 0.669 -4.126 -6.900 1.00 0.00 H new ATOM 112 N ALA A 95 2.405 -2.926 -4.642 1.00 0.00 N ATOM 113 CA ALA A 95 3.736 -2.810 -4.056 1.00 0.00 C ATOM 114 C ALA A 95 3.671 -2.760 -2.525 1.00 0.00 C ATOM 115 O ALA A 95 4.520 -3.333 -1.843 1.00 0.00 O ATOM 116 CB ALA A 95 4.423 -1.557 -4.606 1.00 0.00 C ATOM 0 H ALA A 95 2.225 -2.243 -5.378 1.00 0.00 H new ATOM 0 HA ALA A 95 4.315 -3.693 -4.328 1.00 0.00 H new ATOM 0 HB1 ALA A 95 5.418 -1.467 -4.170 1.00 0.00 H new ATOM 0 HB2 ALA A 95 4.507 -1.634 -5.690 1.00 0.00 H new ATOM 0 HB3 ALA A 95 3.834 -0.677 -4.350 1.00 0.00 H new ATOM 122 N CYS A 96 2.651 -2.091 -1.982 1.00 0.00 N ATOM 123 CA CYS A 96 2.358 -2.065 -0.558 1.00 0.00 C ATOM 124 C CYS A 96 1.785 -3.430 -0.174 1.00 0.00 C ATOM 125 O CYS A 96 0.587 -3.569 0.057 1.00 0.00 O ATOM 126 CB CYS A 96 1.366 -0.936 -0.240 1.00 0.00 C ATOM 127 SG CYS A 96 1.758 0.707 -0.889 1.00 0.00 S ATOM 0 H CYS A 96 1.995 -1.542 -2.538 1.00 0.00 H new ATOM 0 HA CYS A 96 3.263 -1.871 0.018 1.00 0.00 H new ATOM 0 HB2 CYS A 96 0.388 -1.227 -0.622 1.00 0.00 H new ATOM 0 HB3 CYS A 96 1.275 -0.860 0.844 1.00 0.00 H new ATOM 132 N THR A 97 2.647 -4.449 -0.160 1.00 0.00 N ATOM 133 CA THR A 97 2.252 -5.834 0.050 1.00 0.00 C ATOM 134 C THR A 97 1.781 -6.078 1.493 1.00 0.00 C ATOM 135 O THR A 97 1.568 -5.150 2.273 1.00 0.00 O ATOM 136 CB THR A 97 3.392 -6.765 -0.404 1.00 0.00 C ATOM 137 OG1 THR A 97 2.975 -8.118 -0.364 1.00 0.00 O ATOM 138 CG2 THR A 97 4.661 -6.607 0.443 1.00 0.00 C ATOM 0 H THR A 97 3.651 -4.329 -0.296 1.00 0.00 H new ATOM 0 HA THR A 97 1.383 -6.066 -0.566 1.00 0.00 H new ATOM 0 HB THR A 97 3.634 -6.475 -1.427 1.00 0.00 H new ATOM 0 HG1 THR A 97 3.710 -8.696 -0.657 1.00 0.00 H new ATOM 0 HG21 THR A 97 5.430 -7.288 0.077 1.00 0.00 H new ATOM 0 HG22 THR A 97 5.021 -5.581 0.371 1.00 0.00 H new ATOM 0 HG23 THR A 97 4.435 -6.840 1.484 1.00 0.00 H new ATOM 146 N GLY A 98 1.568 -7.347 1.848 1.00 0.00 N ATOM 147 CA GLY A 98 0.905 -7.738 3.084 1.00 0.00 C ATOM 148 C GLY A 98 -0.600 -7.512 2.943 1.00 0.00 C ATOM 149 O GLY A 98 -1.383 -8.455 3.035 1.00 0.00 O ATOM 0 H GLY A 98 1.857 -8.139 1.274 1.00 0.00 H new ATOM 0 HA2 GLY A 98 1.108 -8.786 3.303 1.00 0.00 H new ATOM 0 HA3 GLY A 98 1.295 -7.156 3.919 1.00 0.00 H new ATOM 153 N CYS A 99 -0.997 -6.268 2.666 1.00 0.00 N ATOM 154 CA CYS A 99 -2.334 -5.940 2.180 1.00 0.00 C ATOM 155 C CYS A 99 -2.675 -6.790 0.953 1.00 0.00 C ATOM 156 O CYS A 99 -3.855 -7.252 0.879 1.00 0.00 O ATOM 157 CB CYS A 99 -2.406 -4.459 1.817 1.00 0.00 C ATOM 158 SG CYS A 99 -2.635 -3.342 3.216 1.00 0.00 S ATOM 159 OXT CYS A 99 -1.761 -6.952 0.086 1.00 0.00 O ATOM 0 H CYS A 99 -0.392 -5.454 2.775 1.00 0.00 H new ATOM 0 HA CYS A 99 -3.055 -6.153 2.969 1.00 0.00 H new ATOM 0 HB2 CYS A 99 -1.489 -4.183 1.297 1.00 0.00 H new ATOM 0 HB3 CYS A 99 -3.227 -4.312 1.115 1.00 0.00 H new