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= 0.197 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 88 2.106 3.649 1.527 1.00 0.00 N ATOM 18 CA CYS A 88 1.137 2.589 1.795 1.00 0.00 C ATOM 19 C CYS A 88 0.110 3.028 2.842 1.00 0.00 C ATOM 20 O CYS A 88 -0.299 2.226 3.678 1.00 0.00 O ATOM 21 CB CYS A 88 1.877 1.314 2.232 1.00 0.00 C ATOM 22 SG CYS A 88 2.953 0.594 0.972 1.00 0.00 S ATOM 0 HA CYS A 88 0.585 2.375 0.880 1.00 0.00 H new ATOM 0 HB2 CYS A 88 2.476 1.542 3.114 1.00 0.00 H new ATOM 0 HB3 CYS A 88 1.141 0.568 2.531 1.00 0.00 H new ATOM 27 N GLU A 89 -0.341 4.285 2.777 1.00 0.00 N ATOM 28 CA GLU A 89 -1.183 4.918 3.788 1.00 0.00 C ATOM 29 C GLU A 89 -2.428 4.074 4.068 1.00 0.00 C ATOM 30 O GLU A 89 -2.783 3.844 5.220 1.00 0.00 O ATOM 31 CB GLU A 89 -1.561 6.330 3.325 1.00 0.00 C ATOM 32 CG GLU A 89 -0.327 7.234 3.199 1.00 0.00 C ATOM 33 CD GLU A 89 -0.710 8.629 2.720 1.00 0.00 C ATOM 34 OE1 GLU A 89 -1.173 9.415 3.575 1.00 0.00 O ATOM 35 OE2 GLU A 89 -0.547 8.877 1.506 1.00 0.00 O ATOM 0 H GLU A 89 -0.122 4.904 1.997 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.626 4.992 4.722 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -2.071 6.274 2.363 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -2.264 6.770 4.033 1.00 0.00 H new ATOM 0 HG2 GLU A 89 0.176 7.304 4.164 1.00 0.00 H new ATOM 0 HG3 GLU A 89 0.383 6.789 2.501 1.00 0.00 H new ATOM 42 N ILE A 90 -3.063 3.602 2.995 1.00 0.00 N ATOM 43 CA ILE A 90 -4.131 2.613 3.040 1.00 0.00 C ATOM 44 C ILE A 90 -3.752 1.448 2.120 1.00 0.00 C ATOM 45 O ILE A 90 -4.594 0.926 1.395 1.00 0.00 O ATOM 46 CB ILE A 90 -5.473 3.275 2.661 1.00 0.00 C ATOM 47 CG1 ILE A 90 -5.395 4.001 1.302 1.00 0.00 C ATOM 48 CG2 ILE A 90 -5.894 4.249 3.773 1.00 0.00 C ATOM 49 CD1 ILE A 90 -6.771 4.442 0.795 1.00 0.00 C ATOM 0 H ILE A 90 -2.840 3.907 2.048 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.259 2.214 4.046 1.00 0.00 H new ATOM 0 HB ILE A 90 -6.223 2.491 2.559 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -4.749 4.874 1.396 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -4.934 3.341 0.567 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -6.842 4.717 3.507 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -6.009 3.704 4.710 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -5.130 5.017 3.892 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -6.660 4.948 -0.164 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -7.411 3.568 0.673 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -7.222 5.125 1.515 1.00 0.00 H new ATOM 61 N CYS A 91 -2.467 1.066 2.124 1.00 0.00 N ATOM 62 CA CYS A 91 -1.902 0.090 1.194 1.00 0.00 C ATOM 63 C CYS A 91 -2.330 0.402 -0.244 1.00 0.00 C ATOM 64 O CYS A 91 -2.828 -0.455 -0.970 1.00 0.00 O ATOM 65 CB CYS A 91 -2.247 -1.337 1.636 1.00 0.00 C ATOM 66 SG CYS A 91 -1.290 -1.924 3.050 1.00 0.00 S ATOM 0 H CYS A 91 -1.784 1.435 2.786 1.00 0.00 H new ATOM 0 HA CYS A 91 -0.815 0.163 1.211 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -3.307 -1.382 1.885 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -2.087 -2.014 0.797 1.00 0.00 H new ATOM 71 N ALA A 92 -2.142 1.663 -0.646 1.00 0.00 N ATOM 72 CA ALA A 92 -2.702 2.205 -1.877 1.00 0.00 C ATOM 73 C ALA A 92 -2.127 1.542 -3.132 1.00 0.00 C ATOM 74 O ALA A 92 -2.840 1.354 -4.115 1.00 0.00 O ATOM 75 CB ALA A 92 -2.462 3.717 -1.910 1.00 0.00 C ATOM 0 H ALA A 92 -1.591 2.339 -0.117 1.00 0.00 H new ATOM 0 HA ALA A 92 -3.771 1.992 -1.881 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -2.878 4.131 -2.828 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -2.946 4.181 -1.051 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -1.391 3.916 -1.875 1.00 0.00 H new ATOM 81 N TYR A 93 -0.828 1.235 -3.120 1.00 0.00 N ATOM 82 CA TYR A 93 -0.108 0.749 -4.289 1.00 0.00 C ATOM 83 C TYR A 93 0.013 -0.771 -4.233 1.00 0.00 C ATOM 84 O TYR A 93 0.176 -1.335 -3.155 1.00 0.00 O ATOM 85 CB TYR A 93 1.285 1.386 -4.329 1.00 0.00 C ATOM 86 CG TYR A 93 1.260 2.900 -4.370 1.00 0.00 C ATOM 87 CD1 TYR A 93 1.182 3.569 -5.606 1.00 0.00 C ATOM 88 CD2 TYR A 93 1.298 3.642 -3.175 1.00 0.00 C ATOM 89 CE1 TYR A 93 1.144 4.972 -5.644 1.00 0.00 C ATOM 90 CE2 TYR A 93 1.237 5.045 -3.215 1.00 0.00 C ATOM 91 CZ TYR A 93 1.169 5.710 -4.450 1.00 0.00 C ATOM 92 OH TYR A 93 1.129 7.071 -4.495 1.00 0.00 O ATOM 0 H TYR A 93 -0.244 1.319 -2.288 1.00 0.00 H new ATOM 0 HA TYR A 93 -0.656 1.023 -5.191 1.00 0.00 H new ATOM 0 HB2 TYR A 93 1.848 1.064 -3.453 1.00 0.00 H new ATOM 0 HB3 TYR A 93 1.819 1.016 -5.204 1.00 0.00 H new ATOM 0 HD1 TYR A 93 1.151 3.003 -6.525 1.00 0.00 H new ATOM 0 HD2 TYR A 93 1.374 3.132 -2.226 1.00 0.00 H new ATOM 0 HE1 TYR A 93 1.095 5.484 -6.593 1.00 0.00 H new ATOM 0 HE2 TYR A 93 1.242 5.612 -2.296 1.00 0.00 H new ATOM 0 HH TYR A 93 1.153 7.429 -3.583 1.00 0.00 H new ATOM 102 N ALA A 94 0.007 -1.433 -5.395 1.00 0.00 N ATOM 103 CA ALA A 94 0.185 -2.881 -5.498 1.00 0.00 C ATOM 104 C ALA A 94 1.463 -3.355 -4.793 1.00 0.00 C ATOM 105 O ALA A 94 1.508 -4.461 -4.260 1.00 0.00 O ATOM 106 CB ALA A 94 0.202 -3.286 -6.974 1.00 0.00 C ATOM 0 H ALA A 94 -0.123 -0.973 -6.296 1.00 0.00 H new ATOM 0 HA ALA A 94 -0.652 -3.364 -4.994 1.00 0.00 H new ATOM 0 HB1 ALA A 94 0.335 -4.365 -7.054 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -0.741 -3.001 -7.440 1.00 0.00 H new ATOM 0 HB3 ALA A 94 1.025 -2.781 -7.480 1.00 0.00 H new ATOM 112 N ALA A 95 2.500 -2.511 -4.781 1.00 0.00 N ATOM 113 CA ALA A 95 3.743 -2.755 -4.059 1.00 0.00 C ATOM 114 C ALA A 95 3.504 -3.066 -2.575 1.00 0.00 C ATOM 115 O ALA A 95 4.288 -3.786 -1.957 1.00 0.00 O ATOM 116 CB ALA A 95 4.645 -1.526 -4.202 1.00 0.00 C ATOM 0 H ALA A 95 2.494 -1.624 -5.284 1.00 0.00 H new ATOM 0 HA ALA A 95 4.223 -3.633 -4.492 1.00 0.00 H new ATOM 0 HB1 ALA A 95 5.579 -1.696 -3.666 1.00 0.00 H new ATOM 0 HB2 ALA A 95 4.858 -1.352 -5.257 1.00 0.00 H new ATOM 0 HB3 ALA A 95 4.141 -0.654 -3.785 1.00 0.00 H new ATOM 122 N CYS A 96 2.442 -2.505 -1.991 1.00 0.00 N ATOM 123 CA CYS A 96 2.109 -2.637 -0.580 1.00 0.00 C ATOM 124 C CYS A 96 1.557 -4.036 -0.315 1.00 0.00 C ATOM 125 O CYS A 96 0.363 -4.207 -0.080 1.00 0.00 O ATOM 126 CB CYS A 96 1.106 -1.548 -0.174 1.00 0.00 C ATOM 127 SG CYS A 96 1.618 0.143 -0.554 1.00 0.00 S ATOM 0 H CYS A 96 1.774 -1.931 -2.506 1.00 0.00 H new ATOM 0 HA CYS A 96 3.005 -2.505 0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 96 0.157 -1.745 -0.673 1.00 0.00 H new ATOM 0 HB3 CYS A 96 0.924 -1.624 0.898 1.00 0.00 H new ATOM 132 N THR A 97 2.434 -5.039 -0.365 1.00 0.00 N ATOM 133 CA THR A 97 2.092 -6.422 -0.068 1.00 0.00 C ATOM 134 C THR A 97 1.764 -6.598 1.422 1.00 0.00 C ATOM 135 O THR A 97 1.666 -5.632 2.182 1.00 0.00 O ATOM 136 CB THR A 97 3.211 -7.354 -0.569 1.00 0.00 C ATOM 137 OG1 THR A 97 2.816 -8.707 -0.431 1.00 0.00 O ATOM 138 CG2 THR A 97 4.539 -7.141 0.167 1.00 0.00 C ATOM 0 H THR A 97 3.414 -4.907 -0.617 1.00 0.00 H new ATOM 0 HA THR A 97 1.184 -6.702 -0.603 1.00 0.00 H new ATOM 0 HB THR A 97 3.373 -7.108 -1.619 1.00 0.00 H new ATOM 0 HG1 THR A 97 3.533 -9.292 -0.754 1.00 0.00 H new ATOM 0 HG21 THR A 97 5.289 -7.826 -0.230 1.00 0.00 H new ATOM 0 HG22 THR A 97 4.874 -6.114 0.023 1.00 0.00 H new ATOM 0 HG23 THR A 97 4.400 -7.332 1.231 1.00 0.00 H new ATOM 146 N GLY A 98 1.559 -7.846 1.848 1.00 0.00 N ATOM 147 CA GLY A 98 1.040 -8.176 3.170 1.00 0.00 C ATOM 148 C GLY A 98 -0.457 -7.875 3.218 1.00 0.00 C ATOM 149 O GLY A 98 -1.271 -8.776 3.401 1.00 0.00 O ATOM 0 H GLY A 98 1.753 -8.666 1.273 1.00 0.00 H new ATOM 0 HA2 GLY A 98 1.218 -9.229 3.390 1.00 0.00 H new ATOM 0 HA3 GLY A 98 1.563 -7.598 3.932 1.00 0.00 H new ATOM 153 N CYS A 99 -0.819 -6.609 2.997 1.00 0.00 N ATOM 154 CA CYS A 99 -2.176 -6.206 2.644 1.00 0.00 C ATOM 155 C CYS A 99 -2.672 -7.026 1.450 1.00 0.00 C ATOM 156 O CYS A 99 -1.847 -7.245 0.510 1.00 0.00 O ATOM 157 CB CYS A 99 -2.197 -4.718 2.290 1.00 0.00 C ATOM 158 SG CYS A 99 -2.368 -3.583 3.682 1.00 0.00 S ATOM 159 OXT CYS A 99 -3.883 -7.411 1.476 1.00 0.00 O ATOM 0 H CYS A 99 -0.167 -5.827 3.060 1.00 0.00 H new ATOM 0 HA CYS A 99 -2.832 -6.384 3.496 1.00 0.00 H new ATOM 0 HB2 CYS A 99 -1.276 -4.477 1.760 1.00 0.00 H new ATOM 0 HB3 CYS A 99 -3.019 -4.540 1.597 1.00 0.00 H new