USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 71 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 THR OG1 : rot -91:sc= 1.49 USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 161:sc= -0.0251 (180deg=-0.187) USER MOD Single : A 9 GLN : amide:sc= -0.329 X(o=-0.33,f=-0.47) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N THR A 3 -2.040 -1.902 3.506 1.00 0.00 N ATOM 25 CA THR A 3 -2.868 -0.976 4.272 1.00 0.00 C ATOM 26 C THR A 3 -3.197 0.267 3.452 1.00 0.00 C ATOM 27 O THR A 3 -2.550 0.549 2.444 1.00 0.00 O ATOM 28 CB THR A 3 -2.159 -0.573 5.565 1.00 0.00 C ATOM 29 OG1 THR A 3 -0.905 0.022 5.287 1.00 0.00 O ATOM 30 CG2 THR A 3 -1.918 -1.736 6.503 1.00 0.00 C ATOM 0 HA THR A 3 -3.800 -1.484 4.520 1.00 0.00 H new ATOM 0 HB THR A 3 -2.830 0.134 6.053 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.209 -0.668 5.283 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.412 -1.381 7.400 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.872 -2.185 6.778 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.296 -2.481 6.007 1.00 0.00 H new ATOM 38 N LYS A 4 -4.209 1.007 3.893 1.00 0.00 N ATOM 39 CA LYS A 4 -4.625 2.223 3.202 1.00 0.00 C ATOM 40 C LYS A 4 -4.040 3.459 3.878 1.00 0.00 C ATOM 41 O LYS A 4 -4.754 4.229 4.522 1.00 0.00 O ATOM 42 CB LYS A 4 -6.153 2.313 3.164 1.00 0.00 C ATOM 43 CG LYS A 4 -6.815 2.017 4.499 1.00 0.00 C ATOM 44 CD LYS A 4 -8.140 2.751 4.639 1.00 0.00 C ATOM 45 CE LYS A 4 -8.474 3.023 6.097 1.00 0.00 C ATOM 46 NZ LYS A 4 -7.596 4.074 6.681 1.00 0.00 N ATOM 0 H LYS A 4 -4.756 0.786 4.725 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.248 2.182 2.180 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.441 3.313 2.839 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.531 1.614 2.418 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.980 0.944 4.594 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.148 2.310 5.310 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.095 3.693 4.093 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.935 2.158 4.187 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.516 3.333 6.179 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.370 2.102 6.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.039 4.459 7.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.673 3.660 6.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.461 4.838 5.988 1.00 0.00 H new ATOM 60 N SER A 5 -2.732 3.643 3.727 1.00 0.00 N ATOM 61 CA SER A 5 -2.042 4.783 4.320 1.00 0.00 C ATOM 62 C SER A 5 -1.118 5.450 3.306 1.00 0.00 C ATOM 63 O SER A 5 -0.848 4.897 2.240 1.00 0.00 O ATOM 64 CB SER A 5 -1.240 4.337 5.545 1.00 0.00 C ATOM 65 OG SER A 5 -0.806 2.995 5.410 1.00 0.00 O ATOM 0 H SER A 5 -2.127 3.015 3.197 1.00 0.00 H new ATOM 0 HA SER A 5 -2.793 5.510 4.630 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.377 4.990 5.676 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.853 4.436 6.441 1.00 0.00 H new ATOM 0 HG SER A 5 -0.295 2.735 6.205 1.00 0.00 H new ATOM 71 N ILE A 6 -0.637 6.642 3.647 1.00 0.00 N ATOM 72 CA ILE A 6 0.256 7.388 2.768 1.00 0.00 C ATOM 73 C ILE A 6 1.570 7.734 3.481 1.00 0.00 C ATOM 74 O ILE A 6 1.596 8.642 4.313 1.00 0.00 O ATOM 75 CB ILE A 6 -0.403 8.695 2.283 1.00 0.00 C ATOM 76 CG1 ILE A 6 -1.813 8.419 1.758 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.450 9.351 1.207 1.00 0.00 C ATOM 78 CD1 ILE A 6 -1.841 7.500 0.556 1.00 0.00 C ATOM 0 H ILE A 6 -0.851 7.112 4.527 1.00 0.00 H new ATOM 0 HA ILE A 6 0.465 6.748 1.910 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.479 9.380 3.127 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.409 7.978 2.557 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.285 9.365 1.493 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.028 10.272 0.875 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.435 9.580 1.613 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.555 8.671 0.361 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.872 7.349 0.238 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.272 7.949 -0.258 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.399 6.540 0.822 1.00 0.00 H new ATOM 90 N PRO A 7 2.687 7.028 3.180 1.00 0.00 N ATOM 91 CA PRO A 7 2.736 5.931 2.199 1.00 0.00 C ATOM 92 C PRO A 7 2.086 4.650 2.724 1.00 0.00 C ATOM 93 O PRO A 7 1.971 4.460 3.934 1.00 0.00 O ATOM 94 CB PRO A 7 4.233 5.719 1.984 1.00 0.00 C ATOM 95 CG PRO A 7 4.855 6.135 3.270 1.00 0.00 C ATOM 96 CD PRO A 7 4.009 7.264 3.795 1.00 0.00 C ATOM 0 HA PRO A 7 2.189 6.174 1.288 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.458 4.678 1.753 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.603 6.317 1.152 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.881 5.306 3.977 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.885 6.457 3.119 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.952 7.249 4.883 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.415 8.235 3.510 1.00 0.00 H new ATOM 104 N PRO A 8 1.647 3.749 1.820 1.00 0.00 N ATOM 105 CA PRO A 8 1.007 2.490 2.217 1.00 0.00 C ATOM 106 C PRO A 8 2.007 1.476 2.765 1.00 0.00 C ATOM 107 O PRO A 8 3.091 1.296 2.212 1.00 0.00 O ATOM 108 CB PRO A 8 0.394 1.982 0.912 1.00 0.00 C ATOM 109 CG PRO A 8 1.268 2.543 -0.155 1.00 0.00 C ATOM 110 CD PRO A 8 1.734 3.881 0.349 1.00 0.00 C ATOM 0 HA PRO A 8 0.283 2.635 3.019 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.377 0.893 0.879 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.636 2.320 0.800 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.114 1.885 -0.352 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.721 2.648 -1.092 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.752 4.099 0.026 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.103 4.690 -0.019 1.00 0.00 H new ATOM 118 N GLN A 9 1.630 0.814 3.855 1.00 0.00 N ATOM 119 CA GLN A 9 2.489 -0.185 4.478 1.00 0.00 C ATOM 120 C GLN A 9 1.911 -1.585 4.291 1.00 0.00 C ATOM 121 O GLN A 9 0.752 -1.836 4.618 1.00 0.00 O ATOM 122 CB GLN A 9 2.663 0.120 5.970 1.00 0.00 C ATOM 123 CG GLN A 9 4.105 0.039 6.443 1.00 0.00 C ATOM 124 CD GLN A 9 5.028 0.953 5.661 1.00 0.00 C ATOM 125 OE1 GLN A 9 4.681 2.095 5.361 1.00 0.00 O ATOM 126 NE2 GLN A 9 6.211 0.454 5.325 1.00 0.00 N ATOM 0 H GLN A 9 0.735 0.952 4.324 1.00 0.00 H new ATOM 0 HA GLN A 9 3.465 -0.147 3.994 1.00 0.00 H new ATOM 0 HB2 GLN A 9 2.277 1.119 6.176 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.060 -0.580 6.548 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.152 0.300 7.500 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.456 -0.989 6.353 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.458 -0.498 5.594 1.00 0.00 H new ATOM 0 HE22 GLN A 9 6.873 1.023 4.797 1.00 0.00 H new ATOM 135 N CYS A 10 2.726 -2.492 3.762 1.00 0.00 N ATOM 136 CA CYS A 10 2.290 -3.864 3.533 1.00 0.00 C ATOM 137 C CYS A 10 2.807 -4.788 4.630 1.00 0.00 C ATOM 138 O CYS A 10 3.956 -4.680 5.057 1.00 0.00 O ATOM 139 CB CYS A 10 2.770 -4.358 2.168 1.00 0.00 C ATOM 140 SG CYS A 10 2.533 -3.159 0.816 1.00 0.00 S ATOM 0 H CYS A 10 3.689 -2.302 3.485 1.00 0.00 H new ATOM 0 HA CYS A 10 1.200 -3.878 3.551 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.829 -4.608 2.236 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.241 -5.278 1.920 1.00 0.00 H new ATOM 0 HG CYS A 10 2.972 -3.668 -0.297 1.00 0.00 H new ATOM 145 N TYR A 11 1.948 -5.694 5.081 1.00 0.00 N ATOM 146 CA TYR A 11 2.315 -6.638 6.131 1.00 0.00 C ATOM 147 C TYR A 11 2.625 -8.011 5.543 1.00 0.00 C ATOM 148 O TYR A 11 3.591 -8.649 6.012 1.00 0.00 O ATOM 149 CB TYR A 11 1.188 -6.752 7.158 1.00 0.00 C ATOM 150 CG TYR A 11 1.184 -5.635 8.179 1.00 0.00 C ATOM 151 CD1 TYR A 11 1.383 -4.315 7.794 1.00 0.00 C ATOM 152 CD2 TYR A 11 0.978 -5.902 9.527 1.00 0.00 C ATOM 153 CE1 TYR A 11 1.380 -3.293 8.726 1.00 0.00 C ATOM 154 CE2 TYR A 11 0.973 -4.886 10.463 1.00 0.00 C ATOM 155 CZ TYR A 11 1.174 -3.584 10.058 1.00 0.00 C ATOM 156 OH TYR A 11 1.170 -2.570 10.987 1.00 0.00 O ATOM 157 OXT TYR A 11 1.900 -8.437 4.620 1.00 0.00 O ATOM 0 H TYR A 11 0.993 -5.796 4.737 1.00 0.00 H new ATOM 0 HA TYR A 11 3.211 -6.264 6.626 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.231 -6.759 6.636 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.275 -7.707 7.677 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.542 -4.083 6.751 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.819 -6.921 9.848 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.538 -2.272 8.412 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.812 -5.111 11.507 1.00 0.00 H new ATOM 0 HH TYR A 11 1.010 -2.944 11.879 1.00 0.00 H new