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 -94:sc= 0.255 USER MOD Set 1.2: A 7 HIS : no HE2:sc= 0.517 K(o=0.77,f=-11!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N TYR A 3 0.714 -5.589 1.002 1.00 0.00 N ATOM 35 CA TYR A 3 1.153 -4.581 1.951 1.00 0.00 C ATOM 36 C TYR A 3 1.056 -3.179 1.346 1.00 0.00 C ATOM 37 O TYR A 3 1.037 -2.186 2.071 1.00 0.00 O ATOM 38 CB TYR A 3 2.621 -4.894 2.249 1.00 0.00 C ATOM 39 CG TYR A 3 3.412 -3.704 2.798 1.00 0.00 C ATOM 40 CD1 TYR A 3 3.289 -3.348 4.126 1.00 0.00 C ATOM 41 CD2 TYR A 3 4.247 -2.988 1.966 1.00 0.00 C ATOM 42 CE1 TYR A 3 4.033 -2.229 4.643 1.00 0.00 C ATOM 43 CE2 TYR A 3 4.991 -1.868 2.483 1.00 0.00 C ATOM 44 CZ TYR A 3 4.847 -1.544 3.797 1.00 0.00 C ATOM 45 OH TYR A 3 5.550 -0.487 4.285 1.00 0.00 O ATOM 0 HA TYR A 3 0.531 -4.600 2.846 1.00 0.00 H new ATOM 0 HB2 TYR A 3 2.669 -5.712 2.968 1.00 0.00 H new ATOM 0 HB3 TYR A 3 3.100 -5.245 1.335 1.00 0.00 H new ATOM 0 HD1 TYR A 3 2.635 -3.909 4.777 1.00 0.00 H new ATOM 0 HD2 TYR A 3 4.343 -3.267 0.927 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.946 -1.940 5.680 1.00 0.00 H new ATOM 0 HE2 TYR A 3 5.648 -1.298 1.842 1.00 0.00 H new ATOM 0 HH TYR A 3 5.045 0.339 4.134 1.00 0.00 H new ATOM 55 N TRP A 4 0.996 -3.143 0.023 1.00 0.00 N ATOM 56 CA TRP A 4 0.900 -1.879 -0.688 1.00 0.00 C ATOM 57 C TRP A 4 -0.307 -1.118 -0.138 1.00 0.00 C ATOM 58 O TRP A 4 -0.333 0.112 -0.161 1.00 0.00 O ATOM 59 CB TRP A 4 0.827 -2.104 -2.199 1.00 0.00 C ATOM 60 CG TRP A 4 1.876 -1.326 -2.996 1.00 0.00 C ATOM 61 CD1 TRP A 4 1.673 -0.426 -3.968 1.00 0.00 C ATOM 62 CD2 TRP A 4 3.309 -1.414 -2.848 1.00 0.00 C ATOM 63 NE1 TRP A 4 2.865 0.070 -4.456 1.00 0.00 N ATOM 64 CE2 TRP A 4 3.891 -0.551 -3.753 1.00 0.00 C ATOM 65 CE3 TRP A 4 4.087 -2.199 -1.979 1.00 0.00 C ATOM 66 CZ2 TRP A 4 5.276 -0.389 -3.876 1.00 0.00 C ATOM 67 CZ3 TRP A 4 5.469 -2.026 -2.114 1.00 0.00 C ATOM 68 CH2 TRP A 4 6.071 -1.160 -3.020 1.00 0.00 C ATOM 0 H TRP A 4 1.012 -3.969 -0.575 1.00 0.00 H new ATOM 0 HA TRP A 4 1.794 -1.277 -0.527 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.946 -3.168 -2.404 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.165 -1.821 -2.551 1.00 0.00 H new ATOM 0 HD1 TRP A 4 0.699 -0.126 -4.325 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.973 0.764 -5.196 1.00 0.00 H new ATOM 0 HE3 TRP A 4 3.652 -2.882 -1.264 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.708 0.294 -4.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 6.113 -2.606 -1.469 1.00 0.00 H new ATOM 0 HH2 TRP A 4 7.147 -1.083 -3.063 1.00 0.00 H new ATOM 79 N LEU A 5 -1.278 -1.880 0.344 1.00 0.00 N ATOM 80 CA LEU A 5 -2.485 -1.292 0.899 1.00 0.00 C ATOM 81 C LEU A 5 -2.114 -0.393 2.079 1.00 0.00 C ATOM 82 O LEU A 5 -2.904 0.454 2.492 1.00 0.00 O ATOM 83 CB LEU A 5 -3.499 -2.383 1.252 1.00 0.00 C ATOM 84 CG LEU A 5 -4.860 -2.283 0.561 1.00 0.00 C ATOM 85 CD1 LEU A 5 -4.707 -2.329 -0.961 1.00 0.00 C ATOM 86 CD2 LEU A 5 -5.816 -3.362 1.073 1.00 0.00 C ATOM 0 H LEU A 5 -1.253 -2.900 0.362 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.976 -0.660 0.159 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.061 -3.351 1.009 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.659 -2.367 2.330 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.300 -1.318 0.812 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.689 -2.256 -1.428 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.086 -1.495 -1.290 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.236 -3.268 -1.251 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.776 -3.268 0.565 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.394 -4.347 0.872 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.960 -3.241 2.147 1.00 0.00 H new ATOM 98 N ALA A 6 -0.910 -0.607 2.589 1.00 0.00 N ATOM 99 CA ALA A 6 -0.423 0.174 3.714 1.00 0.00 C ATOM 100 C ALA A 6 0.095 1.521 3.208 1.00 0.00 C ATOM 101 O ALA A 6 0.296 2.447 3.992 1.00 0.00 O ATOM 102 CB ALA A 6 0.650 -0.621 4.461 1.00 0.00 C ATOM 0 H ALA A 6 -0.257 -1.310 2.244 1.00 0.00 H new ATOM 0 HA ALA A 6 -1.229 0.375 4.419 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.015 -0.035 5.305 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.223 -1.555 4.826 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.477 -0.839 3.786 1.00 0.00 H new ATOM 108 N HIS A 7 0.298 1.588 1.900 1.00 0.00 N ATOM 109 CA HIS A 7 0.789 2.806 1.280 1.00 0.00 C ATOM 110 C HIS A 7 -0.095 3.166 0.084 1.00 0.00 C ATOM 111 O HIS A 7 0.296 3.969 -0.762 1.00 0.00 O ATOM 112 CB HIS A 7 2.266 2.667 0.905 1.00 0.00 C ATOM 113 CG HIS A 7 3.185 2.475 2.088 1.00 0.00 C ATOM 114 ND1 HIS A 7 3.542 3.509 2.936 1.00 0.00 N ATOM 115 CD2 HIS A 7 3.813 1.359 2.556 1.00 0.00 C ATOM 116 CE1 HIS A 7 4.350 3.026 3.867 1.00 0.00 C ATOM 117 NE2 HIS A 7 4.518 1.693 3.630 1.00 0.00 N ATOM 0 H HIS A 7 0.131 0.818 1.253 1.00 0.00 H new ATOM 0 HA HIS A 7 0.730 3.630 1.992 1.00 0.00 H new ATOM 0 HB2 HIS A 7 2.380 1.820 0.228 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.577 3.557 0.357 1.00 0.00 H new ATOM 0 HD1 HIS A 7 3.235 4.478 2.857 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.748 0.371 2.126 1.00 0.00 H new ATOM 0 HE1 HIS A 7 4.798 3.589 4.673 1.00 0.00 H new ATOM 126 N ALA A 8 -1.269 2.554 0.052 1.00 0.00 N ATOM 127 CA ALA A 8 -2.212 2.800 -1.026 1.00 0.00 C ATOM 128 C ALA A 8 -2.222 4.294 -1.359 1.00 0.00 C ATOM 129 O ALA A 8 -1.614 4.719 -2.340 1.00 0.00 O ATOM 130 CB ALA A 8 -3.595 2.283 -0.624 1.00 0.00 C ATOM 0 H ALA A 8 -1.589 1.888 0.755 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.913 2.263 -1.926 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -4.302 2.468 -1.433 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.540 1.212 -0.428 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.930 2.800 0.275 1.00 0.00 H new ATOM 136 N LYS A 9 -2.919 5.049 -0.523 1.00 0.00 N ATOM 137 CA LYS A 9 -3.016 6.485 -0.716 1.00 0.00 C ATOM 138 C LYS A 9 -1.669 7.023 -1.203 1.00 0.00 C ATOM 139 O LYS A 9 -1.615 7.803 -2.152 1.00 0.00 O ATOM 140 CB LYS A 9 -3.524 7.164 0.558 1.00 0.00 C ATOM 141 CG LYS A 9 -5.046 7.322 0.526 1.00 0.00 C ATOM 142 CD LYS A 9 -5.451 8.781 0.746 1.00 0.00 C ATOM 143 CE LYS A 9 -6.853 9.050 0.197 1.00 0.00 C ATOM 144 NZ LYS A 9 -6.810 10.108 -0.837 1.00 0.00 N ATOM 0 H LYS A 9 -3.422 4.693 0.290 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.750 6.716 -1.488 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.234 6.575 1.428 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.055 8.142 0.665 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.431 6.975 -0.433 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.496 6.696 1.296 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.423 9.013 1.811 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.733 9.439 0.257 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.266 8.135 -0.228 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.516 9.352 1.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.770 10.278 -1.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.436 10.985 -0.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.194 9.805 -1.618 1.00 0.00 H new ATOM 158 N ALA A 10 -0.615 6.583 -0.531 1.00 0.00 N ATOM 159 CA ALA A 10 0.728 7.010 -0.884 1.00 0.00 C ATOM 160 C ALA A 10 0.866 7.039 -2.408 1.00 0.00 C ATOM 161 O ALA A 10 0.709 6.014 -3.068 1.00 0.00 O ATOM 162 CB ALA A 10 1.749 6.081 -0.224 1.00 0.00 C ATOM 0 H ALA A 10 -0.664 5.935 0.256 1.00 0.00 H new ATOM 0 HA ALA A 10 0.919 8.018 -0.517 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.757 6.401 -0.489 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.629 6.119 0.859 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.590 5.060 -0.571 1.00 0.00 H new