USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 66 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 Set 1.1: A 3 TYR OH : rot -33:sc= 0.56 USER MOD Set 1.2: A 7 HIS : no HE2:sc= -0.421! C(o=0.14!,f=-11!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N TYR A 3 0.238 -5.280 0.950 1.00 0.00 N ATOM 35 CA TYR A 3 0.840 -4.302 1.840 1.00 0.00 C ATOM 36 C TYR A 3 0.911 -2.926 1.175 1.00 0.00 C ATOM 37 O TYR A 3 0.985 -1.905 1.858 1.00 0.00 O ATOM 38 CB TYR A 3 2.262 -4.797 2.111 1.00 0.00 C ATOM 39 CG TYR A 3 3.239 -3.692 2.517 1.00 0.00 C ATOM 40 CD1 TYR A 3 2.891 -2.791 3.502 1.00 0.00 C ATOM 41 CD2 TYR A 3 4.470 -3.598 1.899 1.00 0.00 C ATOM 42 CE1 TYR A 3 3.810 -1.751 3.884 1.00 0.00 C ATOM 43 CE2 TYR A 3 5.389 -2.558 2.281 1.00 0.00 C ATOM 44 CZ TYR A 3 5.014 -1.686 3.255 1.00 0.00 C ATOM 45 OH TYR A 3 5.883 -0.703 3.616 1.00 0.00 O ATOM 0 HA TYR A 3 0.252 -4.200 2.752 1.00 0.00 H new ATOM 0 HB2 TYR A 3 2.230 -5.548 2.901 1.00 0.00 H new ATOM 0 HB3 TYR A 3 2.640 -5.291 1.216 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.929 -2.866 3.987 1.00 0.00 H new ATOM 0 HD2 TYR A 3 4.743 -4.304 1.129 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.549 -1.039 4.653 1.00 0.00 H new ATOM 0 HE2 TYR A 3 6.355 -2.472 1.805 1.00 0.00 H new ATOM 0 HH TYR A 3 5.382 0.099 3.873 1.00 0.00 H new ATOM 55 N TRP A 4 0.885 -2.942 -0.150 1.00 0.00 N ATOM 56 CA TRP A 4 0.945 -1.708 -0.915 1.00 0.00 C ATOM 57 C TRP A 4 -0.137 -0.767 -0.380 1.00 0.00 C ATOM 58 O TRP A 4 0.024 0.452 -0.414 1.00 0.00 O ATOM 59 CB TRP A 4 0.809 -1.984 -2.413 1.00 0.00 C ATOM 60 CG TRP A 4 1.901 -1.335 -3.267 1.00 0.00 C ATOM 61 CD1 TRP A 4 1.752 -0.460 -4.270 1.00 0.00 C ATOM 62 CD2 TRP A 4 3.324 -1.548 -3.151 1.00 0.00 C ATOM 63 NE1 TRP A 4 2.969 -0.094 -4.807 1.00 0.00 N ATOM 64 CE2 TRP A 4 3.955 -0.776 -4.104 1.00 0.00 C ATOM 65 CE3 TRP A 4 4.052 -2.365 -2.268 1.00 0.00 C ATOM 66 CZ2 TRP A 4 5.346 -0.745 -4.268 1.00 0.00 C ATOM 67 CZ3 TRP A 4 5.441 -2.323 -2.445 1.00 0.00 C ATOM 68 CH2 TRP A 4 6.092 -1.551 -3.400 1.00 0.00 C ATOM 0 H TRP A 4 0.823 -3.790 -0.713 1.00 0.00 H new ATOM 0 HA TRP A 4 1.916 -1.227 -0.795 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.826 -3.062 -2.577 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.163 -1.626 -2.751 1.00 0.00 H new ATOM 0 HD1 TRP A 4 0.799 -0.088 -4.615 1.00 0.00 H new ATOM 0 HE1 TRP A 4 3.118 0.557 -5.578 1.00 0.00 H new ATOM 0 HE3 TRP A 4 3.578 -2.976 -1.514 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.817 -0.133 -5.023 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 6.049 -2.933 -1.794 1.00 0.00 H new ATOM 0 HH2 TRP A 4 7.169 -1.573 -3.472 1.00 0.00 H new ATOM 79 N LEU A 5 -1.215 -1.369 0.101 1.00 0.00 N ATOM 80 CA LEU A 5 -2.323 -0.600 0.642 1.00 0.00 C ATOM 81 C LEU A 5 -1.812 0.299 1.769 1.00 0.00 C ATOM 82 O LEU A 5 -2.465 1.275 2.134 1.00 0.00 O ATOM 83 CB LEU A 5 -3.463 -1.529 1.065 1.00 0.00 C ATOM 84 CG LEU A 5 -4.848 -1.183 0.515 1.00 0.00 C ATOM 85 CD1 LEU A 5 -4.811 -1.028 -1.007 1.00 0.00 C ATOM 86 CD2 LEU A 5 -5.888 -2.214 0.960 1.00 0.00 C ATOM 0 H LEU A 5 -1.345 -2.380 0.127 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.742 0.054 -0.122 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.213 -2.543 0.754 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.517 -1.534 2.154 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.149 -0.221 0.930 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.808 -0.782 -1.372 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.119 -0.229 -1.275 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.479 -1.962 -1.460 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.864 -1.945 0.556 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.603 -3.200 0.593 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.939 -2.233 2.049 1.00 0.00 H new ATOM 98 N ALA A 6 -0.648 -0.062 2.290 1.00 0.00 N ATOM 99 CA ALA A 6 -0.042 0.700 3.368 1.00 0.00 C ATOM 100 C ALA A 6 0.638 1.942 2.789 1.00 0.00 C ATOM 101 O ALA A 6 0.981 2.866 3.525 1.00 0.00 O ATOM 102 CB ALA A 6 0.933 -0.193 4.139 1.00 0.00 C ATOM 0 H ALA A 6 -0.109 -0.872 1.985 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.801 1.038 4.073 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.388 0.379 4.948 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.395 -1.045 4.555 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.711 -0.549 3.464 1.00 0.00 H new ATOM 108 N HIS A 7 0.813 1.924 1.476 1.00 0.00 N ATOM 109 CA HIS A 7 1.446 3.038 0.790 1.00 0.00 C ATOM 110 C HIS A 7 0.604 3.439 -0.422 1.00 0.00 C ATOM 111 O HIS A 7 1.088 4.127 -1.319 1.00 0.00 O ATOM 112 CB HIS A 7 2.892 2.698 0.421 1.00 0.00 C ATOM 113 CG HIS A 7 3.790 2.463 1.612 1.00 0.00 C ATOM 114 ND1 HIS A 7 4.268 3.491 2.405 1.00 0.00 N ATOM 115 CD2 HIS A 7 4.292 1.307 2.135 1.00 0.00 C ATOM 116 CE1 HIS A 7 5.022 2.967 3.360 1.00 0.00 C ATOM 117 NE2 HIS A 7 5.037 1.613 3.190 1.00 0.00 N ATOM 0 H HIS A 7 0.528 1.156 0.869 1.00 0.00 H new ATOM 0 HA HIS A 7 1.495 3.899 1.456 1.00 0.00 H new ATOM 0 HB2 HIS A 7 2.896 1.806 -0.206 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.304 3.510 -0.177 1.00 0.00 H new ATOM 0 HD1 HIS A 7 4.073 4.484 2.276 1.00 0.00 H new ATOM 0 HD2 HIS A 7 4.113 0.312 1.755 1.00 0.00 H new ATOM 0 HE1 HIS A 7 5.535 3.515 4.137 1.00 0.00 H new ATOM 126 N ALA A 8 -0.644 2.993 -0.410 1.00 0.00 N ATOM 127 CA ALA A 8 -1.558 3.297 -1.497 1.00 0.00 C ATOM 128 C ALA A 8 -1.770 4.810 -1.572 1.00 0.00 C ATOM 129 O ALA A 8 -1.141 5.489 -2.382 1.00 0.00 O ATOM 130 CB ALA A 8 -2.868 2.534 -1.291 1.00 0.00 C ATOM 0 H ALA A 8 -1.043 2.423 0.336 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.140 2.975 -2.451 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.554 2.762 -2.107 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.667 1.463 -1.275 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.318 2.833 -0.344 1.00 0.00 H new ATOM 136 N LYS A 9 -2.657 5.294 -0.715 1.00 0.00 N ATOM 137 CA LYS A 9 -2.960 6.715 -0.674 1.00 0.00 C ATOM 138 C LYS A 9 -1.672 7.512 -0.890 1.00 0.00 C ATOM 139 O LYS A 9 -1.650 8.463 -1.670 1.00 0.00 O ATOM 140 CB LYS A 9 -3.692 7.069 0.622 1.00 0.00 C ATOM 141 CG LYS A 9 -5.209 7.044 0.419 1.00 0.00 C ATOM 142 CD LYS A 9 -5.781 5.659 0.730 1.00 0.00 C ATOM 143 CE LYS A 9 -6.828 5.253 -0.309 1.00 0.00 C ATOM 144 NZ LYS A 9 -8.148 5.066 0.332 1.00 0.00 N ATOM 0 H LYS A 9 -3.176 4.728 -0.044 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.641 6.983 -1.481 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.415 6.363 1.405 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.383 8.058 0.960 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.678 7.788 1.063 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.447 7.317 -0.609 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.976 4.924 0.747 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.231 5.662 1.723 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.898 6.018 -1.082 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.522 4.330 -0.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.847 4.791 -0.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.081 4.320 1.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.445 5.956 0.781 1.00 0.00 H new ATOM 158 N ALA A 10 -0.631 7.096 -0.185 1.00 0.00 N ATOM 159 CA ALA A 10 0.658 7.760 -0.290 1.00 0.00 C ATOM 160 C ALA A 10 0.924 8.118 -1.754 1.00 0.00 C ATOM 161 O ALA A 10 0.545 7.375 -2.657 1.00 0.00 O ATOM 162 CB ALA A 10 1.746 6.859 0.297 1.00 0.00 C ATOM 0 H ALA A 10 -0.653 6.307 0.461 1.00 0.00 H new ATOM 0 HA ALA A 10 0.660 8.688 0.282 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.712 7.357 0.218 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.526 6.658 1.345 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.776 5.919 -0.254 1.00 0.00 H new