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= 0.275 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 88 1.937 3.848 1.763 1.00 0.00 N ATOM 18 CA CYS A 88 1.223 2.589 1.953 1.00 0.00 C ATOM 19 C CYS A 88 0.270 2.647 3.143 1.00 0.00 C ATOM 20 O CYS A 88 -0.239 1.608 3.555 1.00 0.00 O ATOM 21 CB CYS A 88 2.227 1.437 2.102 1.00 0.00 C ATOM 22 SG CYS A 88 3.105 0.984 0.588 1.00 0.00 S ATOM 0 HA CYS A 88 0.610 2.411 1.070 1.00 0.00 H new ATOM 0 HB2 CYS A 88 2.960 1.711 2.861 1.00 0.00 H new ATOM 0 HB3 CYS A 88 1.697 0.560 2.473 1.00 0.00 H new ATOM 27 N GLU A 89 -0.039 3.839 3.668 1.00 0.00 N ATOM 28 CA GLU A 89 -0.949 3.983 4.800 1.00 0.00 C ATOM 29 C GLU A 89 -2.304 3.347 4.469 1.00 0.00 C ATOM 30 O GLU A 89 -2.885 2.642 5.288 1.00 0.00 O ATOM 31 CB GLU A 89 -1.084 5.473 5.152 1.00 0.00 C ATOM 32 CG GLU A 89 -1.940 5.728 6.402 1.00 0.00 C ATOM 33 CD GLU A 89 -1.349 5.101 7.663 1.00 0.00 C ATOM 34 OE1 GLU A 89 -0.142 5.328 7.897 1.00 0.00 O ATOM 35 OE2 GLU A 89 -2.114 4.413 8.371 1.00 0.00 O ATOM 0 H GLU A 89 0.334 4.722 3.320 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.551 3.462 5.671 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -0.091 5.893 5.309 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -1.524 6.001 4.306 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -2.045 6.803 6.551 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -2.941 5.329 6.239 1.00 0.00 H new ATOM 42 N ILE A 90 -2.781 3.589 3.246 1.00 0.00 N ATOM 43 CA ILE A 90 -4.013 3.021 2.707 1.00 0.00 C ATOM 44 C ILE A 90 -3.711 1.837 1.773 1.00 0.00 C ATOM 45 O ILE A 90 -4.571 1.427 1.001 1.00 0.00 O ATOM 46 CB ILE A 90 -4.815 4.159 2.036 1.00 0.00 C ATOM 47 CG1 ILE A 90 -6.236 3.716 1.645 1.00 0.00 C ATOM 48 CG2 ILE A 90 -4.088 4.741 0.813 1.00 0.00 C ATOM 49 CD1 ILE A 90 -7.212 4.896 1.580 1.00 0.00 C ATOM 0 H ILE A 90 -2.305 4.204 2.586 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.629 2.601 3.502 1.00 0.00 H new ATOM 0 HB ILE A 90 -4.898 4.946 2.786 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -6.206 3.218 0.676 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -6.599 2.986 2.368 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -4.691 5.537 0.376 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -3.123 5.144 1.121 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -3.934 3.955 0.074 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -8.202 4.535 1.300 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -7.264 5.379 2.556 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -6.865 5.615 0.838 1.00 0.00 H new ATOM 61 N CYS A 91 -2.487 1.292 1.818 1.00 0.00 N ATOM 62 CA CYS A 91 -1.991 0.277 0.888 1.00 0.00 C ATOM 63 C CYS A 91 -2.399 0.591 -0.557 1.00 0.00 C ATOM 64 O CYS A 91 -2.968 -0.240 -1.260 1.00 0.00 O ATOM 65 CB CYS A 91 -2.399 -1.128 1.344 1.00 0.00 C ATOM 66 SG CYS A 91 -1.463 -1.732 2.765 1.00 0.00 S ATOM 0 H CYS A 91 -1.798 1.555 2.523 1.00 0.00 H new ATOM 0 HA CYS A 91 -0.901 0.300 0.899 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -3.460 -1.125 1.594 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -2.269 -1.822 0.513 1.00 0.00 H new ATOM 71 N ALA A 92 -2.097 1.820 -0.985 1.00 0.00 N ATOM 72 CA ALA A 92 -2.589 2.426 -2.216 1.00 0.00 C ATOM 73 C ALA A 92 -2.366 1.584 -3.479 1.00 0.00 C ATOM 74 O ALA A 92 -3.184 1.638 -4.393 1.00 0.00 O ATOM 75 CB ALA A 92 -1.929 3.798 -2.379 1.00 0.00 C ATOM 0 H ALA A 92 -1.480 2.440 -0.461 1.00 0.00 H new ATOM 0 HA ALA A 92 -3.671 2.507 -2.115 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -2.286 4.267 -3.296 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -2.184 4.428 -1.527 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -0.847 3.677 -2.430 1.00 0.00 H new ATOM 81 N TYR A 93 -1.244 0.866 -3.566 1.00 0.00 N ATOM 82 CA TYR A 93 -0.838 0.132 -4.762 1.00 0.00 C ATOM 83 C TYR A 93 -0.216 -1.200 -4.357 1.00 0.00 C ATOM 84 O TYR A 93 0.281 -1.331 -3.243 1.00 0.00 O ATOM 85 CB TYR A 93 0.126 0.972 -5.623 1.00 0.00 C ATOM 86 CG TYR A 93 0.685 2.221 -4.960 1.00 0.00 C ATOM 87 CD1 TYR A 93 1.651 2.114 -3.942 1.00 0.00 C ATOM 88 CD2 TYR A 93 0.209 3.489 -5.341 1.00 0.00 C ATOM 89 CE1 TYR A 93 2.102 3.267 -3.276 1.00 0.00 C ATOM 90 CE2 TYR A 93 0.682 4.642 -4.694 1.00 0.00 C ATOM 91 CZ TYR A 93 1.616 4.532 -3.654 1.00 0.00 C ATOM 92 OH TYR A 93 2.044 5.660 -3.022 1.00 0.00 O ATOM 0 H TYR A 93 -0.583 0.778 -2.794 1.00 0.00 H new ATOM 0 HA TYR A 93 -1.717 -0.070 -5.374 1.00 0.00 H new ATOM 0 HB2 TYR A 93 0.960 0.339 -5.924 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -0.394 1.268 -6.534 1.00 0.00 H new ATOM 0 HD1 TYR A 93 2.046 1.146 -3.672 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -0.521 3.576 -6.132 1.00 0.00 H new ATOM 0 HE1 TYR A 93 2.821 3.182 -2.475 1.00 0.00 H new ATOM 0 HE2 TYR A 93 0.326 5.615 -4.998 1.00 0.00 H new ATOM 0 HH TYR A 93 1.604 6.442 -3.415 1.00 0.00 H new ATOM 102 N ALA A 94 -0.226 -2.175 -5.276 1.00 0.00 N ATOM 103 CA ALA A 94 0.167 -3.562 -5.035 1.00 0.00 C ATOM 104 C ALA A 94 1.550 -3.710 -4.389 1.00 0.00 C ATOM 105 O ALA A 94 1.780 -4.659 -3.642 1.00 0.00 O ATOM 106 CB ALA A 94 0.113 -4.335 -6.356 1.00 0.00 C ATOM 0 H ALA A 94 -0.519 -2.010 -6.239 1.00 0.00 H new ATOM 0 HA ALA A 94 -0.541 -3.974 -4.316 1.00 0.00 H new ATOM 0 HB1 ALA A 94 0.405 -5.371 -6.184 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -0.901 -4.305 -6.754 1.00 0.00 H new ATOM 0 HB3 ALA A 94 0.797 -3.880 -7.072 1.00 0.00 H new ATOM 112 N ALA A 95 2.471 -2.782 -4.672 1.00 0.00 N ATOM 113 CA ALA A 95 3.780 -2.731 -4.027 1.00 0.00 C ATOM 114 C ALA A 95 3.652 -2.806 -2.500 1.00 0.00 C ATOM 115 O ALA A 95 4.479 -3.422 -1.828 1.00 0.00 O ATOM 116 CB ALA A 95 4.503 -1.447 -4.445 1.00 0.00 C ATOM 0 H ALA A 95 2.325 -2.043 -5.359 1.00 0.00 H new ATOM 0 HA ALA A 95 4.362 -3.595 -4.348 1.00 0.00 H new ATOM 0 HB1 ALA A 95 5.481 -1.407 -3.964 1.00 0.00 H new ATOM 0 HB2 ALA A 95 4.630 -1.437 -5.528 1.00 0.00 H new ATOM 0 HB3 ALA A 95 3.914 -0.582 -4.141 1.00 0.00 H new ATOM 122 N CYS A 96 2.600 -2.190 -1.956 1.00 0.00 N ATOM 123 CA CYS A 96 2.228 -2.274 -0.555 1.00 0.00 C ATOM 124 C CYS A 96 1.707 -3.682 -0.265 1.00 0.00 C ATOM 125 O CYS A 96 0.507 -3.887 -0.100 1.00 0.00 O ATOM 126 CB CYS A 96 1.160 -1.220 -0.234 1.00 0.00 C ATOM 127 SG CYS A 96 1.555 0.482 -0.700 1.00 0.00 S ATOM 0 H CYS A 96 1.969 -1.603 -2.501 1.00 0.00 H new ATOM 0 HA CYS A 96 3.096 -2.078 0.074 1.00 0.00 H new ATOM 0 HB2 CYS A 96 0.235 -1.506 -0.734 1.00 0.00 H new ATOM 0 HB3 CYS A 96 0.964 -1.245 0.838 1.00 0.00 H new ATOM 132 N THR A 97 2.616 -4.658 -0.231 1.00 0.00 N ATOM 133 CA THR A 97 2.283 -6.051 0.026 1.00 0.00 C ATOM 134 C THR A 97 1.807 -6.252 1.473 1.00 0.00 C ATOM 135 O THR A 97 1.603 -5.299 2.227 1.00 0.00 O ATOM 136 CB THR A 97 3.469 -6.949 -0.369 1.00 0.00 C ATOM 137 OG1 THR A 97 3.102 -8.314 -0.277 1.00 0.00 O ATOM 138 CG2 THR A 97 4.713 -6.706 0.494 1.00 0.00 C ATOM 0 H THR A 97 3.612 -4.497 -0.383 1.00 0.00 H new ATOM 0 HA THR A 97 1.439 -6.348 -0.596 1.00 0.00 H new ATOM 0 HB THR A 97 3.723 -6.691 -1.397 1.00 0.00 H new ATOM 0 HG1 THR A 97 3.864 -8.875 -0.532 1.00 0.00 H new ATOM 0 HG21 THR A 97 5.516 -7.367 0.169 1.00 0.00 H new ATOM 0 HG22 THR A 97 5.032 -5.669 0.389 1.00 0.00 H new ATOM 0 HG23 THR A 97 4.476 -6.909 1.539 1.00 0.00 H new ATOM 146 N GLY A 98 1.591 -7.508 1.864 1.00 0.00 N ATOM 147 CA GLY A 98 0.949 -7.865 3.123 1.00 0.00 C ATOM 148 C GLY A 98 -0.554 -7.613 3.021 1.00 0.00 C ATOM 149 O GLY A 98 -1.351 -8.541 3.139 1.00 0.00 O ATOM 0 H GLY A 98 1.862 -8.316 1.304 1.00 0.00 H new ATOM 0 HA2 GLY A 98 1.137 -8.913 3.354 1.00 0.00 H new ATOM 0 HA3 GLY A 98 1.372 -7.278 3.938 1.00 0.00 H new ATOM 153 N CYS A 99 -0.937 -6.361 2.753 1.00 0.00 N ATOM 154 CA CYS A 99 -2.280 -6.007 2.308 1.00 0.00 C ATOM 155 C CYS A 99 -2.673 -6.847 1.091 1.00 0.00 C ATOM 156 O CYS A 99 -3.869 -7.272 1.044 1.00 0.00 O ATOM 157 CB CYS A 99 -2.334 -4.521 1.950 1.00 0.00 C ATOM 158 SG CYS A 99 -2.552 -3.400 3.348 1.00 0.00 S ATOM 159 OXT CYS A 99 -1.785 -7.041 0.206 1.00 0.00 O ATOM 0 H CYS A 99 -0.313 -5.559 2.841 1.00 0.00 H new ATOM 0 HA CYS A 99 -2.982 -6.208 3.117 1.00 0.00 H new ATOM 0 HB2 CYS A 99 -1.413 -4.255 1.432 1.00 0.00 H new ATOM 0 HB3 CYS A 99 -3.152 -4.363 1.247 1.00 0.00 H new