USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 61 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 1 LEU N :NH3+ -172:sc= -1.05 (180deg=-1.13) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LEU A 1 6.775 -6.265 0.450 1.00 0.00 N ATOM 8 CA LEU A 1 7.044 -5.678 -0.867 1.00 0.00 C ATOM 9 C LEU A 1 5.746 -5.284 -1.570 1.00 0.00 C ATOM 10 O LEU A 1 5.662 -5.305 -2.798 1.00 0.00 O ATOM 11 CB LEU A 1 7.813 -6.679 -1.734 1.00 0.00 C ATOM 12 CG LEU A 1 9.191 -6.955 -1.113 1.00 0.00 C ATOM 13 CD1 LEU A 1 9.834 -8.150 -1.824 1.00 0.00 C ATOM 14 CD2 LEU A 1 10.104 -5.719 -1.247 1.00 0.00 C ATOM 0 H1 LEU A 1 7.671 -6.398 0.960 1.00 0.00 H new ATOM 0 H2 LEU A 1 6.158 -5.629 0.994 1.00 0.00 H new ATOM 0 H3 LEU A 1 6.305 -7.185 0.331 1.00 0.00 H new ATOM 0 HA LEU A 1 7.643 -4.779 -0.722 1.00 0.00 H new ATOM 0 HB2 LEU A 1 7.250 -7.608 -1.819 1.00 0.00 H new ATOM 0 HB3 LEU A 1 7.931 -6.284 -2.743 1.00 0.00 H new ATOM 0 HG LEU A 1 9.064 -7.178 -0.054 1.00 0.00 H new ATOM 0 HD11 LEU A 1 10.812 -8.350 -1.387 1.00 0.00 H new ATOM 0 HD12 LEU A 1 9.198 -9.028 -1.708 1.00 0.00 H new ATOM 0 HD13 LEU A 1 9.950 -7.924 -2.884 1.00 0.00 H new ATOM 0 HD21 LEU A 1 11.075 -5.934 -0.801 1.00 0.00 H new ATOM 0 HD22 LEU A 1 10.234 -5.476 -2.301 1.00 0.00 H new ATOM 0 HD23 LEU A 1 9.648 -4.873 -0.733 1.00 0.00 H new ATOM 26 N GLY A 2 4.737 -4.929 -0.781 1.00 0.00 N ATOM 27 CA GLY A 2 3.444 -4.533 -1.332 1.00 0.00 C ATOM 28 C GLY A 2 2.693 -3.635 -0.354 1.00 0.00 C ATOM 29 O GLY A 2 2.268 -2.535 -0.706 1.00 0.00 O ATOM 0 H GLY A 2 4.788 -4.907 0.237 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.591 -4.008 -2.276 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.849 -5.420 -1.550 1.00 0.00 H new ATOM 33 N LEU A 3 2.537 -4.110 0.879 1.00 0.00 N ATOM 34 CA LEU A 3 1.840 -3.341 1.906 1.00 0.00 C ATOM 35 C LEU A 3 2.794 -2.358 2.576 1.00 0.00 C ATOM 36 O LEU A 3 2.367 -1.474 3.319 1.00 0.00 O ATOM 37 CB LEU A 3 1.255 -4.282 2.963 1.00 0.00 C ATOM 38 CG LEU A 3 0.157 -5.165 2.350 1.00 0.00 C ATOM 39 CD1 LEU A 3 -0.271 -6.213 3.381 1.00 0.00 C ATOM 40 CD2 LEU A 3 -1.062 -4.308 1.951 1.00 0.00 C ATOM 0 H LEU A 3 2.882 -5.018 1.190 1.00 0.00 H new ATOM 0 HA LEU A 3 1.033 -2.785 1.429 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.045 -4.909 3.377 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.844 -3.701 3.788 1.00 0.00 H new ATOM 0 HG LEU A 3 0.547 -5.654 1.457 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.050 -6.845 2.955 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.587 -6.828 3.652 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.655 -5.713 4.270 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.831 -4.948 1.518 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.460 -3.809 2.834 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.757 -3.561 1.218 1.00 0.00 H new ATOM 52 N LEU A 4 4.087 -2.516 2.313 1.00 0.00 N ATOM 53 CA LEU A 4 5.084 -1.630 2.903 1.00 0.00 C ATOM 54 C LEU A 4 4.866 -0.199 2.421 1.00 0.00 C ATOM 55 O LEU A 4 4.924 0.747 3.207 1.00 0.00 O ATOM 56 CB LEU A 4 6.492 -2.083 2.506 1.00 0.00 C ATOM 57 CG LEU A 4 6.811 -3.452 3.122 1.00 0.00 C ATOM 58 CD1 LEU A 4 8.184 -3.912 2.619 1.00 0.00 C ATOM 59 CD2 LEU A 4 6.822 -3.362 4.662 1.00 0.00 C ATOM 0 H LEU A 4 4.466 -3.240 1.703 1.00 0.00 H new ATOM 0 HA LEU A 4 4.981 -1.668 3.987 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.569 -2.139 1.420 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.224 -1.348 2.840 1.00 0.00 H new ATOM 0 HG LEU A 4 6.045 -4.169 2.826 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.422 -4.884 3.050 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.165 -3.992 1.532 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.942 -3.188 2.917 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.050 -4.342 5.082 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.580 -2.646 4.979 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.844 -3.035 5.014 1.00 0.00 H new ATOM 71 N SER A 5 4.610 -0.048 1.124 1.00 0.00 N ATOM 72 CA SER A 5 4.380 1.273 0.544 1.00 0.00 C ATOM 73 C SER A 5 2.910 1.663 0.673 1.00 0.00 C ATOM 74 O SER A 5 2.583 2.718 1.213 1.00 0.00 O ATOM 75 CB SER A 5 4.786 1.267 -0.930 1.00 0.00 C ATOM 76 OG SER A 5 6.183 1.020 -1.025 1.00 0.00 O ATOM 0 H SER A 5 4.557 -0.819 0.458 1.00 0.00 H new ATOM 0 HA SER A 5 4.984 2.003 1.084 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.231 0.500 -1.470 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.541 2.223 -1.392 1.00 0.00 H new ATOM 0 HG SER A 5 6.451 1.013 -1.968 1.00 0.00 H new ATOM 82 N TYR A 6 2.030 0.796 0.185 1.00 0.00 N ATOM 83 CA TYR A 6 0.595 1.049 0.260 1.00 0.00 C ATOM 84 C TYR A 6 0.137 1.099 1.714 1.00 0.00 C ATOM 85 O TYR A 6 -0.610 1.993 2.113 1.00 0.00 O ATOM 86 CB TYR A 6 -0.167 -0.051 -0.484 1.00 0.00 C ATOM 87 CG TYR A 6 -1.654 0.164 -0.327 1.00 0.00 C ATOM 88 CD1 TYR A 6 -2.338 1.011 -1.209 1.00 0.00 C ATOM 89 CD2 TYR A 6 -2.350 -0.490 0.695 1.00 0.00 C ATOM 90 CE1 TYR A 6 -3.718 1.203 -1.064 1.00 0.00 C ATOM 91 CE2 TYR A 6 -3.729 -0.295 0.840 1.00 0.00 C ATOM 92 CZ TYR A 6 -4.413 0.550 -0.040 1.00 0.00 C ATOM 93 OH TYR A 6 -5.773 0.738 0.100 1.00 0.00 O ATOM 0 H TYR A 6 2.283 -0.084 -0.265 1.00 0.00 H new ATOM 0 HA TYR A 6 0.387 2.012 -0.206 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.102 -0.042 -1.540 1.00 0.00 H new ATOM 0 HB3 TYR A 6 0.112 -1.029 -0.092 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -1.802 1.515 -2.000 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -1.823 -1.146 1.373 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.246 1.856 -1.743 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.265 -0.797 1.632 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.100 0.211 0.859 1.00 0.00 H new ATOM 103 N GLY A 7 0.585 0.121 2.500 1.00 0.00 N ATOM 104 CA GLY A 7 0.213 0.046 3.911 1.00 0.00 C ATOM 105 C GLY A 7 1.182 0.832 4.784 1.00 0.00 C ATOM 106 O GLY A 7 1.282 0.583 5.984 1.00 0.00 O ATOM 0 H GLY A 7 1.203 -0.627 2.185 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.796 0.435 4.044 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.197 -0.996 4.230 1.00 0.00 H new ATOM 110 N ALA A 8 1.892 1.783 4.181 1.00 0.00 N ATOM 111 CA ALA A 8 2.844 2.598 4.930 1.00 0.00 C ATOM 112 C ALA A 8 2.128 3.319 6.068 1.00 0.00 C ATOM 113 O ALA A 8 1.798 4.501 5.961 1.00 0.00 O ATOM 114 CB ALA A 8 3.497 3.624 4.003 1.00 0.00 C ATOM 0 H ALA A 8 1.828 2.006 3.188 1.00 0.00 H new ATOM 0 HA ALA A 8 3.615 1.948 5.344 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.206 4.228 4.570 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.022 3.107 3.200 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.729 4.270 3.577 1.00 0.00 H new ATOM 120 N GLY A 9 1.867 2.585 7.147 1.00 0.00 N ATOM 121 CA GLY A 9 1.165 3.128 8.305 1.00 0.00 C ATOM 122 C GLY A 9 0.150 2.103 8.780 1.00 0.00 C ATOM 123 O GLY A 9 -0.998 2.427 9.079 1.00 0.00 O ATOM 0 H GLY A 9 2.134 1.605 7.242 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.872 3.358 9.102 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.666 4.061 8.042 1.00 0.00 H new