USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 hydrogens (8 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -0.404 X(o=-0.4,f=-0.29) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -6.447 5.729 -3.422 1.00 1.08 N HETATM 2 CA PCA A 1 -5.159 5.284 -2.926 1.00 0.59 C HETATM 3 CB PCA A 1 -5.160 5.574 -1.415 1.00 1.55 C HETATM 4 CG PCA A 1 -6.574 6.088 -1.115 1.00 1.96 C HETATM 5 CD PCA A 1 -7.212 6.260 -2.478 1.00 1.60 C HETATM 6 OE PCA A 1 -8.290 6.817 -2.662 1.00 2.41 O HETATM 7 C PCA A 1 -4.901 3.813 -3.242 1.00 0.49 C HETATM 8 O PCA A 1 -5.803 2.981 -3.191 1.00 0.60 O HETATM 0 H2 PCA A 1 -6.582 6.733 -3.186 1.00 1.08 H new HETATM 0 HA PCA A 1 -4.343 5.815 -3.417 1.00 0.59 H new HETATM 0 HB2 PCA A 1 -4.935 4.676 -0.840 1.00 1.55 H new HETATM 0 HB3 PCA A 1 -4.406 6.316 -1.154 1.00 1.55 H new HETATM 0 HG2 PCA A 1 -7.132 5.380 -0.502 1.00 1.96 H new HETATM 0 HG3 PCA A 1 -6.546 7.030 -0.568 1.00 1.96 H new ATOM 15 N HIS A 2 -3.646 3.506 -3.565 1.00 0.36 N ATOM 16 CA HIS A 2 -3.160 2.179 -3.898 1.00 0.37 C ATOM 17 C HIS A 2 -1.645 2.320 -3.922 1.00 0.28 C ATOM 18 O HIS A 2 -1.065 2.734 -4.920 1.00 0.26 O ATOM 19 CB HIS A 2 -3.711 1.726 -5.261 1.00 0.43 C ATOM 20 CG HIS A 2 -3.071 0.481 -5.833 1.00 0.50 C ATOM 21 ND1 HIS A 2 -3.047 0.136 -7.166 1.00 0.55 N ATOM 22 CD2 HIS A 2 -2.388 -0.488 -5.146 1.00 0.59 C ATOM 23 CE1 HIS A 2 -2.359 -1.015 -7.274 1.00 0.64 C ATOM 24 NE2 HIS A 2 -1.943 -1.436 -6.068 1.00 0.68 N ATOM 0 H HIS A 2 -2.911 4.212 -3.602 1.00 0.36 H new ATOM 0 HA HIS A 2 -3.482 1.422 -3.183 1.00 0.37 H new ATOM 0 HB2 HIS A 2 -4.782 1.552 -5.162 1.00 0.43 H new ATOM 0 HB3 HIS A 2 -3.585 2.540 -5.975 1.00 0.43 H new ATOM 0 HD2 HIS A 2 -2.223 -0.513 -4.079 1.00 0.59 H new ATOM 0 HE1 HIS A 2 -2.167 -1.530 -8.204 1.00 0.64 H new ATOM 0 HE2 HIS A 2 -1.408 -2.281 -5.866 1.00 0.68 H new ATOM 32 N TRP A 3 -1.008 2.062 -2.785 1.00 0.25 N ATOM 33 CA TRP A 3 0.414 2.275 -2.623 1.00 0.21 C ATOM 34 C TRP A 3 0.897 1.379 -1.497 1.00 0.22 C ATOM 35 O TRP A 3 0.100 0.693 -0.853 1.00 0.27 O ATOM 36 CB TRP A 3 0.675 3.780 -2.415 1.00 0.19 C ATOM 37 CG TRP A 3 1.454 4.238 -1.221 1.00 0.21 C ATOM 38 CD1 TRP A 3 0.917 4.630 -0.046 1.00 0.22 C ATOM 39 CD2 TRP A 3 2.899 4.375 -1.062 1.00 0.30 C ATOM 40 NE1 TRP A 3 1.921 5.035 0.810 1.00 0.29 N ATOM 41 CE2 TRP A 3 3.166 4.900 0.234 1.00 0.33 C ATOM 42 CE3 TRP A 3 4.009 4.070 -1.874 1.00 0.39 C ATOM 43 CZ2 TRP A 3 4.471 5.127 0.698 1.00 0.44 C ATOM 44 CZ3 TRP A 3 5.324 4.286 -1.420 1.00 0.50 C ATOM 45 CH2 TRP A 3 5.556 4.813 -0.137 1.00 0.51 C ATOM 0 H TRP A 3 -1.470 1.699 -1.951 1.00 0.25 H new ATOM 0 HA TRP A 3 0.987 1.999 -3.508 1.00 0.21 H new ATOM 0 HB2 TRP A 3 1.192 4.147 -3.302 1.00 0.19 H new ATOM 0 HB3 TRP A 3 -0.294 4.278 -2.382 1.00 0.19 H new ATOM 0 HD1 TRP A 3 -0.137 4.627 0.188 1.00 0.22 H new ATOM 0 HE1 TRP A 3 1.761 5.390 1.753 1.00 0.29 H new ATOM 0 HE3 TRP A 3 3.848 3.664 -2.862 1.00 0.39 H new ATOM 0 HZ2 TRP A 3 4.639 5.537 1.683 1.00 0.44 H new ATOM 0 HZ3 TRP A 3 6.159 4.046 -2.061 1.00 0.50 H new ATOM 0 HH2 TRP A 3 6.567 4.976 0.206 1.00 0.51 H new ATOM 56 N SER A 4 2.210 1.365 -1.298 1.00 0.25 N ATOM 57 CA SER A 4 2.849 0.726 -0.169 1.00 0.27 C ATOM 58 C SER A 4 2.550 1.539 1.082 1.00 0.19 C ATOM 59 O SER A 4 3.367 2.329 1.540 1.00 0.22 O ATOM 60 CB SER A 4 4.357 0.580 -0.419 1.00 0.38 C ATOM 61 OG SER A 4 4.828 -0.602 0.192 1.00 1.36 O ATOM 0 H SER A 4 2.870 1.810 -1.936 1.00 0.25 H new ATOM 0 HA SER A 4 2.456 -0.281 -0.030 1.00 0.27 H new ATOM 0 HB2 SER A 4 4.557 0.552 -1.490 1.00 0.38 H new ATOM 0 HB3 SER A 4 4.887 1.444 -0.019 1.00 0.38 H new ATOM 0 HG SER A 4 5.790 -0.693 0.029 1.00 1.36 H new ATOM 67 N TYR A 5 1.340 1.357 1.598 1.00 0.18 N ATOM 68 CA TYR A 5 0.844 2.034 2.774 1.00 0.19 C ATOM 69 C TYR A 5 1.570 1.469 4.005 1.00 0.16 C ATOM 70 O TYR A 5 2.724 1.057 3.936 1.00 0.14 O ATOM 71 CB TYR A 5 -0.681 1.848 2.790 1.00 0.30 C ATOM 72 CG TYR A 5 -1.427 2.813 3.694 1.00 0.39 C ATOM 73 CD1 TYR A 5 -1.307 4.199 3.481 1.00 1.51 C ATOM 74 CD2 TYR A 5 -2.220 2.334 4.755 1.00 1.69 C ATOM 75 CE1 TYR A 5 -1.957 5.110 4.333 1.00 1.53 C ATOM 76 CE2 TYR A 5 -2.865 3.238 5.616 1.00 1.76 C ATOM 77 CZ TYR A 5 -2.736 4.630 5.411 1.00 0.65 C ATOM 78 OH TYR A 5 -3.367 5.494 6.254 1.00 0.79 O ATOM 0 H TYR A 5 0.662 0.713 1.191 1.00 0.18 H new ATOM 0 HA TYR A 5 1.042 3.106 2.777 1.00 0.19 H new ATOM 0 HB2 TYR A 5 -1.058 1.959 1.773 1.00 0.30 H new ATOM 0 HB3 TYR A 5 -0.906 0.829 3.104 1.00 0.30 H new ATOM 0 HD1 TYR A 5 -0.712 4.566 2.658 1.00 1.51 H new ATOM 0 HD2 TYR A 5 -2.332 1.271 4.907 1.00 1.69 H new ATOM 0 HE1 TYR A 5 -1.861 6.172 4.164 1.00 1.53 H new ATOM 0 HE2 TYR A 5 -3.461 2.868 6.437 1.00 1.76 H new ATOM 0 HH TYR A 5 -3.857 4.987 6.935 1.00 0.79 H new ATOM 88 N GLY A 6 0.891 1.344 5.139 1.00 0.22 N ATOM 89 CA GLY A 6 1.450 0.666 6.305 1.00 0.19 C ATOM 90 C GLY A 6 1.448 -0.861 6.159 1.00 0.23 C ATOM 91 O GLY A 6 1.348 -1.566 7.159 1.00 0.44 O ATOM 0 H GLY A 6 -0.053 1.705 5.277 1.00 0.22 H new ATOM 0 HA2 GLY A 6 2.472 1.010 6.465 1.00 0.19 H new ATOM 0 HA3 GLY A 6 0.878 0.943 7.190 1.00 0.19 H new ATOM 95 N LEU A 7 1.534 -1.383 4.931 1.00 0.19 N ATOM 96 CA LEU A 7 1.640 -2.789 4.604 1.00 0.26 C ATOM 97 C LEU A 7 2.136 -2.877 3.155 1.00 0.23 C ATOM 98 O LEU A 7 2.655 -1.908 2.600 1.00 0.28 O ATOM 99 CB LEU A 7 0.292 -3.505 4.823 1.00 0.42 C ATOM 100 CG LEU A 7 -0.854 -2.994 3.930 1.00 0.49 C ATOM 101 CD1 LEU A 7 -1.793 -4.159 3.602 1.00 0.69 C ATOM 102 CD2 LEU A 7 -1.675 -1.905 4.629 1.00 0.57 C ATOM 0 H LEU A 7 1.530 -0.793 4.099 1.00 0.19 H new ATOM 0 HA LEU A 7 2.348 -3.299 5.258 1.00 0.26 H new ATOM 0 HB2 LEU A 7 0.428 -4.571 4.643 1.00 0.42 H new ATOM 0 HB3 LEU A 7 0.000 -3.392 5.867 1.00 0.42 H new ATOM 0 HG LEU A 7 -0.410 -2.575 3.027 1.00 0.49 H new ATOM 0 HD11 LEU A 7 -2.607 -3.804 2.970 1.00 0.69 H new ATOM 0 HD12 LEU A 7 -1.238 -4.937 3.077 1.00 0.69 H new ATOM 0 HD13 LEU A 7 -2.203 -4.567 4.526 1.00 0.69 H new ATOM 0 HD21 LEU A 7 -2.474 -1.570 3.967 1.00 0.57 H new ATOM 0 HD22 LEU A 7 -2.108 -2.307 5.545 1.00 0.57 H new ATOM 0 HD23 LEU A 7 -1.028 -1.062 4.873 1.00 0.57 H new ATOM 114 N ARG A 8 1.981 -4.047 2.540 1.00 0.30 N ATOM 115 CA ARG A 8 2.429 -4.308 1.181 1.00 0.36 C ATOM 116 C ARG A 8 1.844 -3.310 0.177 1.00 0.29 C ATOM 117 O ARG A 8 0.723 -2.832 0.358 1.00 0.27 O ATOM 118 CB ARG A 8 2.065 -5.753 0.795 1.00 0.50 C ATOM 119 CG ARG A 8 0.550 -6.015 0.913 1.00 0.77 C ATOM 120 CD ARG A 8 -0.020 -6.745 -0.308 1.00 1.23 C ATOM 121 NE ARG A 8 -1.456 -6.451 -0.477 1.00 1.03 N ATOM 122 CZ ARG A 8 -2.473 -7.320 -0.544 1.00 1.38 C ATOM 123 NH1 ARG A 8 -2.280 -8.626 -0.350 1.00 1.88 N ATOM 124 NH2 ARG A 8 -3.697 -6.868 -0.810 1.00 1.64 N ATOM 0 H ARG A 8 1.533 -4.850 2.981 1.00 0.30 H new ATOM 0 HA ARG A 8 3.511 -4.182 1.148 1.00 0.36 H new ATOM 0 HB2 ARG A 8 2.389 -5.948 -0.227 1.00 0.50 H new ATOM 0 HB3 ARG A 8 2.605 -6.448 1.438 1.00 0.50 H new ATOM 0 HG2 ARG A 8 0.356 -6.606 1.808 1.00 0.77 H new ATOM 0 HG3 ARG A 8 0.030 -5.065 1.039 1.00 0.77 H new ATOM 0 HD2 ARG A 8 0.524 -6.444 -1.203 1.00 1.23 H new ATOM 0 HD3 ARG A 8 0.124 -7.819 -0.194 1.00 1.23 H new ATOM 0 HE ARG A 8 -1.705 -5.465 -0.552 1.00 1.03 H new ATOM 0 HH11 ARG A 8 -1.345 -8.979 -0.146 1.00 1.88 H new ATOM 0 HH12 ARG A 8 -3.068 -9.272 -0.405 1.00 1.88 H new ATOM 0 HH21 ARG A 8 -3.851 -5.871 -0.960 1.00 1.64 H new ATOM 0 HH22 ARG A 8 -4.480 -7.519 -0.864 1.00 1.64 H new ATOM 138 N PRO A 9 2.548 -3.047 -0.932 1.00 0.32 N ATOM 139 CA PRO A 9 1.994 -2.268 -2.016 1.00 0.36 C ATOM 140 C PRO A 9 0.885 -3.068 -2.682 1.00 0.52 C ATOM 141 O PRO A 9 1.132 -3.968 -3.479 1.00 1.16 O ATOM 142 CB PRO A 9 3.153 -1.963 -2.961 1.00 0.41 C ATOM 143 CG PRO A 9 4.135 -3.103 -2.706 1.00 0.44 C ATOM 144 CD PRO A 9 3.890 -3.501 -1.248 1.00 0.39 C ATOM 0 HA PRO A 9 1.546 -1.331 -1.684 1.00 0.36 H new ATOM 0 HB2 PRO A 9 2.827 -1.940 -4.001 1.00 0.41 H new ATOM 0 HB3 PRO A 9 3.601 -0.993 -2.746 1.00 0.41 H new ATOM 0 HG2 PRO A 9 3.956 -3.940 -3.381 1.00 0.44 H new ATOM 0 HG3 PRO A 9 5.165 -2.782 -2.862 1.00 0.44 H new ATOM 0 HD2 PRO A 9 3.978 -4.580 -1.117 1.00 0.39 H new ATOM 0 HD3 PRO A 9 4.624 -3.039 -0.588 1.00 0.39 H new ATOM 152 N GLY A 10 -0.349 -2.744 -2.317 1.00 0.56 N ATOM 153 CA GLY A 10 -1.534 -3.380 -2.853 1.00 0.64 C ATOM 154 C GLY A 10 -2.677 -3.119 -1.891 1.00 0.76 C ATOM 155 O GLY A 10 -3.276 -4.061 -1.375 1.00 0.96 O ATOM 0 H GLY A 10 -0.552 -2.019 -1.629 1.00 0.56 H new ATOM 0 HA2 GLY A 10 -1.768 -2.982 -3.840 1.00 0.64 H new ATOM 0 HA3 GLY A 10 -1.372 -4.451 -2.972 1.00 0.64 H new HETATM 159 N NH2 A 11 -2.933 -1.843 -1.599 1.00 0.80 N TER 162 NH2 A 11