USER MOD reduce.3.24.130724 H: found=0, std=0, add=57, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 55 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 3 CYS SG : rot -53:sc= -0.11 USER MOD Single : A 10 HIS : no HD1:sc= -0.665 X(o=-0.67,f=-0.67) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 -1.202 4.866 1.349 1.00 0.00 N ATOM 18 CA CYS A 2 -0.240 3.852 0.951 1.00 0.00 C ATOM 19 C CYS A 2 0.453 4.324 -0.329 1.00 0.00 C ATOM 20 O CYS A 2 -0.118 4.240 -1.415 1.00 0.00 O ATOM 21 CB CYS A 2 -0.901 2.484 0.772 1.00 0.00 C ATOM 22 SG CYS A 2 -0.489 1.257 2.066 1.00 0.00 S ATOM 0 HA CYS A 2 0.503 3.722 1.738 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.982 2.619 0.750 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.610 2.080 -0.198 1.00 0.00 H new ATOM 27 N CYS A 3 1.674 4.809 -0.159 1.00 0.00 N ATOM 28 CA CYS A 3 2.451 5.294 -1.287 1.00 0.00 C ATOM 29 C CYS A 3 3.833 4.642 -1.234 1.00 0.00 C ATOM 30 O CYS A 3 4.834 5.318 -1.002 1.00 0.00 O ATOM 31 CB CYS A 3 2.540 6.822 -1.297 1.00 0.00 C ATOM 32 SG CYS A 3 3.512 7.524 -2.680 1.00 0.00 S ATOM 0 H CYS A 3 2.145 4.877 0.743 1.00 0.00 H new ATOM 0 HA CYS A 3 1.956 5.018 -2.218 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.530 7.231 -1.337 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.981 7.153 -0.357 1.00 0.00 H new ATOM 0 HG CYS A 3 4.690 6.974 -2.706 1.00 0.00 H new ATOM 69 N PRO A 5 5.959 0.570 -2.974 1.00 0.00 N ATOM 70 CA PRO A 5 5.886 -0.777 -3.513 1.00 0.00 C ATOM 71 C PRO A 5 6.067 -1.820 -2.408 1.00 0.00 C ATOM 72 O PRO A 5 6.044 -3.021 -2.674 1.00 0.00 O ATOM 73 CB PRO A 5 6.976 -0.837 -4.570 1.00 0.00 C ATOM 74 CG PRO A 5 7.919 0.316 -4.263 1.00 0.00 C ATOM 75 CD PRO A 5 7.219 1.240 -3.280 1.00 0.00 C ATOM 0 HA PRO A 5 4.913 -1.003 -3.950 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.502 -1.791 -4.535 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.555 -0.741 -5.571 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.852 -0.056 -3.839 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.175 0.853 -5.176 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.817 1.388 -2.381 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.048 2.225 -3.715 1.00 0.00 H new ATOM 83 N ALA A 6 6.242 -1.324 -1.193 1.00 0.00 N ATOM 84 CA ALA A 6 6.426 -2.198 -0.047 1.00 0.00 C ATOM 85 C ALA A 6 5.112 -2.296 0.731 1.00 0.00 C ATOM 86 O ALA A 6 5.073 -2.865 1.821 1.00 0.00 O ATOM 87 CB ALA A 6 7.576 -1.673 0.816 1.00 0.00 C ATOM 0 H ALA A 6 6.260 -0.327 -0.977 1.00 0.00 H new ATOM 0 HA ALA A 6 6.693 -3.204 -0.371 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.714 -2.328 1.676 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.492 -1.650 0.226 1.00 0.00 H new ATOM 0 HB3 ALA A 6 7.341 -0.666 1.161 1.00 0.00 H new ATOM 93 N CYS A 7 4.069 -1.733 0.140 1.00 0.00 N ATOM 94 CA CYS A 7 2.756 -1.750 0.764 1.00 0.00 C ATOM 95 C CYS A 7 2.053 -3.050 0.368 1.00 0.00 C ATOM 96 O CYS A 7 1.127 -3.490 1.047 1.00 0.00 O ATOM 97 CB CYS A 7 1.933 -0.517 0.384 1.00 0.00 C ATOM 98 SG CYS A 7 1.525 0.593 1.780 1.00 0.00 S ATOM 0 H CYS A 7 4.106 -1.262 -0.764 1.00 0.00 H new ATOM 0 HA CYS A 7 2.865 -1.713 1.848 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.482 0.052 -0.366 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.005 -0.847 -0.083 1.00 0.00 H new ATOM 103 N GLY A 8 2.521 -3.628 -0.729 1.00 0.00 N ATOM 104 CA GLY A 8 1.948 -4.868 -1.223 1.00 0.00 C ATOM 105 C GLY A 8 1.296 -4.664 -2.592 1.00 0.00 C ATOM 106 O GLY A 8 1.968 -4.299 -3.555 1.00 0.00 O ATOM 0 H GLY A 8 3.290 -3.260 -1.289 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.726 -5.628 -1.296 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.207 -5.238 -0.515 1.00 0.00 H new ATOM 110 N ARG A 9 -0.005 -4.909 -2.635 1.00 0.00 N ATOM 111 CA ARG A 9 -0.755 -4.757 -3.870 1.00 0.00 C ATOM 112 C ARG A 9 -1.821 -3.670 -3.713 1.00 0.00 C ATOM 113 O ARG A 9 -2.645 -3.471 -4.604 1.00 0.00 O ATOM 114 CB ARG A 9 -1.431 -6.070 -4.269 1.00 0.00 C ATOM 115 CG ARG A 9 -2.548 -6.433 -3.289 1.00 0.00 C ATOM 116 CD ARG A 9 -3.017 -7.873 -3.501 1.00 0.00 C ATOM 117 NE ARG A 9 -3.580 -8.413 -2.243 1.00 0.00 N ATOM 118 CZ ARG A 9 -2.870 -8.582 -1.107 1.00 0.00 C ATOM 119 NH1 ARG A 9 -1.560 -8.255 -1.063 1.00 0.00 N ATOM 120 NH2 ARG A 9 -3.474 -9.072 -0.041 1.00 0.00 N ATOM 0 H ARG A 9 -0.559 -5.212 -1.834 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.052 -4.471 -4.652 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.840 -5.981 -5.275 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.691 -6.870 -4.295 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.193 -6.309 -2.266 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.388 -5.750 -3.420 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.769 -7.907 -4.289 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.182 -8.491 -3.830 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.566 -8.674 -2.234 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.100 -7.877 -1.892 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.030 -8.386 -0.201 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.463 -9.317 -0.083 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.952 -9.206 0.825 1.00 0.00 H new ATOM 133 N HIS A 10 -1.770 -2.996 -2.573 1.00 0.00 N ATOM 134 CA HIS A 10 -2.721 -1.935 -2.288 1.00 0.00 C ATOM 135 C HIS A 10 -2.009 -0.582 -2.338 1.00 0.00 C ATOM 136 O HIS A 10 -2.493 0.399 -1.775 1.00 0.00 O ATOM 137 CB HIS A 10 -3.430 -2.184 -0.956 1.00 0.00 C ATOM 138 CG HIS A 10 -4.464 -1.141 -0.606 1.00 0.00 C ATOM 139 ND1 HIS A 10 -4.597 -0.615 0.667 1.00 0.00 N ATOM 140 CD2 HIS A 10 -5.412 -0.532 -1.375 1.00 0.00 C ATOM 141 CE1 HIS A 10 -5.584 0.269 0.653 1.00 0.00 C ATOM 142 NE2 HIS A 10 -6.088 0.319 -0.613 1.00 0.00 N ATOM 0 H HIS A 10 -1.085 -3.164 -1.836 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.500 -1.925 -3.050 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.912 -3.161 -0.990 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.685 -2.223 -0.161 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.583 -0.712 -2.426 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.929 0.848 1.497 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.857 0.912 -0.923 1.00 0.00 H new ATOM 150 N TYR A 11 -0.871 -0.572 -3.016 1.00 0.00 N ATOM 151 CA TYR A 11 -0.088 0.645 -3.146 1.00 0.00 C ATOM 152 C TYR A 11 -0.778 1.645 -4.075 1.00 0.00 C ATOM 153 O TYR A 11 -0.670 1.540 -5.296 1.00 0.00 O ATOM 154 CB TYR A 11 1.245 0.224 -3.768 1.00 0.00 C ATOM 155 CG TYR A 11 2.006 1.368 -4.442 1.00 0.00 C ATOM 156 CD1 TYR A 11 1.973 2.635 -3.895 1.00 0.00 C ATOM 157 CD2 TYR A 11 2.724 1.133 -5.597 1.00 0.00 C ATOM 158 CE1 TYR A 11 2.689 3.711 -4.529 1.00 0.00 C ATOM 159 CE2 TYR A 11 3.440 2.210 -6.231 1.00 0.00 C ATOM 160 CZ TYR A 11 3.387 3.446 -5.666 1.00 0.00 C ATOM 161 OH TYR A 11 4.063 4.462 -6.265 1.00 0.00 O ATOM 0 H TYR A 11 -0.472 -1.387 -3.481 1.00 0.00 H new ATOM 0 HA TYR A 11 0.037 1.126 -2.176 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.875 -0.210 -2.992 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.060 -0.559 -4.504 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.410 2.819 -2.992 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.749 0.142 -6.025 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.672 4.707 -4.111 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.006 2.040 -7.135 1.00 0.00 H new ATOM 0 HH TYR A 11 4.516 4.126 -7.066 1.00 0.00 H new