USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -4.216 0.977 -4.534 1.00 0.00 N ATOM 11 CA CYS A 2 -3.266 0.234 -5.336 1.00 0.00 C ATOM 12 C CYS A 2 -2.391 -0.627 -4.437 1.00 0.00 C ATOM 13 O CYS A 2 -2.571 -1.839 -4.349 1.00 0.00 O ATOM 14 CB CYS A 2 -2.420 1.194 -6.187 1.00 0.00 C ATOM 15 SG CYS A 2 -1.454 2.449 -5.263 1.00 0.00 S ATOM 0 HA CYS A 2 -3.807 -0.424 -6.016 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.729 0.602 -6.788 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.082 1.712 -6.881 1.00 0.00 H new ATOM 20 N CYS A 3 -1.465 0.012 -3.748 1.00 0.00 N ATOM 21 CA CYS A 3 -0.572 -0.681 -2.831 1.00 0.00 C ATOM 22 C CYS A 3 -1.223 -0.886 -1.476 1.00 0.00 C ATOM 23 O CYS A 3 -0.622 -0.638 -0.436 1.00 0.00 O ATOM 24 CB CYS A 3 0.742 0.077 -2.671 1.00 0.00 C ATOM 25 SG CYS A 3 1.952 -0.221 -3.996 1.00 0.00 S ATOM 0 H CYS A 3 -1.309 1.018 -3.805 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.360 -1.660 -3.261 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.528 1.145 -2.626 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.192 -0.198 -1.717 1.00 0.00 H new ATOM 30 N SER A 4 -2.444 -1.369 -1.508 1.00 0.00 N ATOM 31 CA SER A 4 -3.192 -1.648 -0.296 1.00 0.00 C ATOM 32 C SER A 4 -2.695 -2.949 0.323 1.00 0.00 C ATOM 33 O SER A 4 -2.911 -3.225 1.501 1.00 0.00 O ATOM 34 CB SER A 4 -4.683 -1.724 -0.613 1.00 0.00 C ATOM 35 OG SER A 4 -5.163 -0.470 -1.076 1.00 0.00 O ATOM 0 H SER A 4 -2.948 -1.580 -2.369 1.00 0.00 H new ATOM 0 HA SER A 4 -3.039 -0.844 0.424 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.860 -2.489 -1.369 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.234 -2.023 0.278 1.00 0.00 H new ATOM 0 HG SER A 4 -6.120 -0.539 -1.275 1.00 0.00 H new ATOM 41 N THR A 5 -2.015 -3.738 -0.494 1.00 0.00 N ATOM 42 CA THR A 5 -1.464 -5.004 -0.063 1.00 0.00 C ATOM 43 C THR A 5 0.051 -4.886 0.128 1.00 0.00 C ATOM 44 O THR A 5 0.760 -4.395 -0.753 1.00 0.00 O ATOM 45 CB THR A 5 -1.781 -6.100 -1.100 1.00 0.00 C ATOM 46 OG1 THR A 5 -3.192 -6.132 -1.341 1.00 0.00 O ATOM 47 CG2 THR A 5 -1.313 -7.470 -0.629 1.00 0.00 C ATOM 0 H THR A 5 -1.832 -3.515 -1.472 1.00 0.00 H new ATOM 0 HA THR A 5 -1.918 -5.276 0.890 1.00 0.00 H new ATOM 0 HB THR A 5 -1.247 -5.861 -2.020 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.395 -6.827 -2.001 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.554 -8.217 -1.386 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.235 -7.451 -0.468 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.815 -7.725 0.304 1.00 0.00 H new ATOM 55 N PRO A 6 0.563 -5.325 1.291 1.00 0.00 N ATOM 56 CA PRO A 6 1.995 -5.271 1.599 1.00 0.00 C ATOM 57 C PRO A 6 2.806 -6.230 0.722 1.00 0.00 C ATOM 58 O PRO A 6 2.243 -7.123 0.091 1.00 0.00 O ATOM 59 CB PRO A 6 2.060 -5.699 3.070 1.00 0.00 C ATOM 60 CG PRO A 6 0.831 -6.509 3.287 1.00 0.00 C ATOM 61 CD PRO A 6 -0.220 -5.909 2.395 1.00 0.00 C ATOM 0 HA PRO A 6 2.419 -4.284 1.414 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.958 -6.282 3.273 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.085 -4.834 3.733 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.004 -7.556 3.038 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.521 -6.477 4.332 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.921 -6.663 2.036 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.806 -5.152 2.917 1.00 0.00 H new ATOM 69 N PRO A 7 4.137 -6.054 0.655 1.00 0.00 N ATOM 70 CA PRO A 7 4.872 -5.028 1.369 1.00 0.00 C ATOM 71 C PRO A 7 5.241 -3.829 0.496 1.00 0.00 C ATOM 72 O PRO A 7 6.413 -3.595 0.205 1.00 0.00 O ATOM 73 CB PRO A 7 6.127 -5.794 1.788 1.00 0.00 C ATOM 74 CG PRO A 7 6.321 -6.848 0.727 1.00 0.00 C ATOM 75 CD PRO A 7 5.065 -6.876 -0.120 1.00 0.00 C ATOM 0 HA PRO A 7 4.298 -4.590 2.185 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.991 -5.132 1.847 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.003 -6.245 2.773 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.192 -6.619 0.114 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.499 -7.822 1.182 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.238 -6.464 -1.114 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.691 -7.891 -0.256 1.00 0.00 H new ATOM 83 N CYS A 8 4.243 -3.068 0.094 1.00 0.00 N ATOM 84 CA CYS A 8 4.484 -1.891 -0.728 1.00 0.00 C ATOM 85 C CYS A 8 4.731 -0.684 0.151 1.00 0.00 C ATOM 86 O CYS A 8 4.390 -0.670 1.334 1.00 0.00 O ATOM 87 CB CYS A 8 3.323 -1.605 -1.670 1.00 0.00 C ATOM 88 SG CYS A 8 3.702 -0.390 -2.980 1.00 0.00 S ATOM 0 H CYS A 8 3.263 -3.238 0.319 1.00 0.00 H new ATOM 0 HA CYS A 8 5.366 -2.095 -1.335 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.010 -2.539 -2.136 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.478 -1.241 -1.086 1.00 0.00 H new ATOM 93 N ALA A 9 5.323 0.321 -0.450 1.00 0.00 N ATOM 94 CA ALA A 9 5.636 1.559 0.242 1.00 0.00 C ATOM 95 C ALA A 9 4.402 2.437 0.342 1.00 0.00 C ATOM 96 O ALA A 9 4.183 3.118 1.341 1.00 0.00 O ATOM 97 CB ALA A 9 6.759 2.296 -0.473 1.00 0.00 C ATOM 0 H ALA A 9 5.603 0.308 -1.431 1.00 0.00 H new ATOM 0 HA ALA A 9 5.969 1.318 1.251 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.982 3.222 0.057 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.649 1.668 -0.497 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.451 2.527 -1.493 1.00 0.00 H new ATOM 103 N VAL A 10 3.590 2.410 -0.704 1.00 0.00 N ATOM 104 CA VAL A 10 2.370 3.207 -0.737 1.00 0.00 C ATOM 105 C VAL A 10 1.217 2.438 -0.106 1.00 0.00 C ATOM 106 O VAL A 10 0.149 2.295 -0.706 1.00 0.00 O ATOM 107 CB VAL A 10 1.971 3.608 -2.169 1.00 0.00 C ATOM 108 CG1 VAL A 10 1.125 4.876 -2.159 1.00 0.00 C ATOM 109 CG2 VAL A 10 3.199 3.782 -3.055 1.00 0.00 C ATOM 0 H VAL A 10 3.752 1.847 -1.539 1.00 0.00 H new ATOM 0 HA VAL A 10 2.576 4.115 -0.171 1.00 0.00 H new ATOM 0 HB VAL A 10 1.370 2.800 -2.588 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.854 5.141 -3.181 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.220 4.705 -1.577 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.695 5.690 -1.712 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.886 4.065 -4.060 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.839 4.562 -2.641 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.752 2.844 -3.098 1.00 0.00 H new ATOM 119 N LEU A 11 1.441 1.936 1.100 1.00 0.00 N ATOM 120 CA LEU A 11 0.434 1.168 1.822 1.00 0.00 C ATOM 121 C LEU A 11 -0.845 1.978 2.027 1.00 0.00 C ATOM 122 O LEU A 11 -1.923 1.421 2.226 1.00 0.00 O ATOM 123 CB LEU A 11 1.001 0.672 3.162 1.00 0.00 C ATOM 124 CG LEU A 11 1.738 1.718 4.012 1.00 0.00 C ATOM 125 CD1 LEU A 11 0.762 2.554 4.829 1.00 0.00 C ATOM 126 CD2 LEU A 11 2.749 1.039 4.923 1.00 0.00 C ATOM 0 H LEU A 11 2.321 2.048 1.604 1.00 0.00 H new ATOM 0 HA LEU A 11 0.171 0.300 1.218 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.180 0.266 3.753 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.686 -0.151 2.961 1.00 0.00 H new ATOM 0 HG LEU A 11 2.267 2.390 3.336 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.315 3.285 5.420 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.077 3.073 4.158 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.195 1.904 5.495 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.264 1.792 5.520 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.233 0.343 5.584 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.475 0.495 4.319 1.00 0.00 H new ATOM 138 N TYR A 12 -0.722 3.296 1.956 1.00 0.00 N ATOM 139 CA TYR A 12 -1.868 4.175 2.121 1.00 0.00 C ATOM 140 C TYR A 12 -2.265 4.764 0.775 1.00 0.00 C ATOM 141 O TYR A 12 -2.375 5.978 0.605 1.00 0.00 O ATOM 142 CB TYR A 12 -1.563 5.278 3.141 1.00 0.00 C ATOM 143 CG TYR A 12 -2.784 6.051 3.595 1.00 0.00 C ATOM 144 CD1 TYR A 12 -3.950 5.392 3.968 1.00 0.00 C ATOM 145 CD2 TYR A 12 -2.770 7.440 3.651 1.00 0.00 C ATOM 146 CE1 TYR A 12 -5.065 6.093 4.382 1.00 0.00 C ATOM 147 CE2 TYR A 12 -3.882 8.148 4.066 1.00 0.00 C ATOM 148 CZ TYR A 12 -5.027 7.471 4.430 1.00 0.00 C ATOM 149 OH TYR A 12 -6.135 8.173 4.842 1.00 0.00 O ATOM 0 H TYR A 12 0.160 3.779 1.785 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.707 3.595 2.505 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.084 4.831 4.012 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.846 5.974 2.705 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.984 4.313 3.933 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.876 7.974 3.366 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.963 5.565 4.667 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.854 9.227 4.105 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.941 9.133 4.819 1.00 0.00 H new ATOM 159 N CYS A 13 -2.468 3.880 -0.181 1.00 0.00 N ATOM 160 CA CYS A 13 -2.848 4.273 -1.527 1.00 0.00 C ATOM 161 C CYS A 13 -4.335 4.606 -1.588 1.00 0.00 C ATOM 162 O CYS A 13 -5.163 3.755 -1.927 1.00 0.00 O ATOM 163 CB CYS A 13 -2.510 3.152 -2.510 1.00 0.00 C ATOM 164 SG CYS A 13 -2.825 3.561 -4.259 1.00 0.00 S ATOM 0 H CYS A 13 -2.375 2.873 -0.050 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.288 5.166 -1.804 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.458 2.890 -2.395 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.090 2.267 -2.246 1.00 0.00 H new