USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 84 hydrogens (13 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 4 PBF H2 : A 4 PBF N : A 3 CYS C :(H bumps) USER MOD Set 1.1: A 3 CYS SG : rot 102:sc= -10.7! USER MOD Set 1.2: A 13 CYS SG : rot -155:sc= -11.5! USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.313 K(o=-0.31,f=-1.1) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.503 5.932 0.921 1.00 0.00 N ATOM 2 CA GLU A 1 -2.322 6.143 1.740 1.00 0.00 C ATOM 3 C GLU A 1 -1.318 5.009 1.525 1.00 0.00 C ATOM 4 O GLU A 1 -1.431 3.950 2.140 1.00 0.00 O ATOM 5 CB GLU A 1 -2.695 6.273 3.218 1.00 0.00 C ATOM 6 CG GLU A 1 -1.530 6.842 4.030 1.00 0.00 C ATOM 7 CD GLU A 1 -2.039 7.701 5.189 1.00 0.00 C ATOM 8 OE1 GLU A 1 -1.814 7.359 6.360 1.00 0.00 O ATOM 9 OE2 GLU A 1 -2.688 8.760 4.840 1.00 0.00 O ATOM 0 H1 GLU A 1 -4.177 6.709 1.076 1.00 0.00 H new ATOM 0 H2 GLU A 1 -3.230 5.906 -0.082 1.00 0.00 H new ATOM 0 H3 GLU A 1 -3.949 5.030 1.182 1.00 0.00 H new ATOM 0 HA GLU A 1 -1.854 7.079 1.434 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.565 6.921 3.321 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -2.976 5.297 3.613 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -0.919 6.027 4.418 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -0.889 7.441 3.383 1.00 0.00 H new ATOM 17 N CYS A 2 -0.357 5.269 0.651 1.00 0.00 N ATOM 18 CA CYS A 2 0.666 4.283 0.347 1.00 0.00 C ATOM 19 C CYS A 2 1.297 4.644 -0.999 1.00 0.00 C ATOM 20 O CYS A 2 0.593 4.806 -1.995 1.00 0.00 O ATOM 21 CB CYS A 2 0.101 2.862 0.350 1.00 0.00 C ATOM 22 SG CYS A 2 0.506 1.877 1.838 1.00 0.00 S ATOM 0 H CYS A 2 -0.265 6.149 0.143 1.00 0.00 H new ATOM 0 HA CYS A 2 1.432 4.300 1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.983 2.917 0.252 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.474 2.336 -0.529 1.00 0.00 H new ATOM 27 N CYS A 3 2.617 4.760 -0.986 1.00 0.00 N ATOM 28 CA CYS A 3 3.350 5.099 -2.194 1.00 0.00 C ATOM 29 C CYS A 3 4.651 4.294 -2.208 1.00 0.00 C ATOM 30 O CYS A 3 5.738 4.863 -2.124 1.00 0.00 O ATOM 31 CB CYS A 3 3.609 6.604 -2.295 1.00 0.00 C ATOM 32 SG CYS A 3 4.196 7.173 -3.933 1.00 0.00 S ATOM 0 H CYS A 3 3.198 4.625 -0.158 1.00 0.00 H new ATOM 0 HA CYS A 3 2.754 4.840 -3.069 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.689 7.134 -2.050 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.347 6.883 -1.543 1.00 0.00 H new ATOM 0 HG CYS A 3 3.209 7.712 -4.584 1.00 0.00 H new HETATM 37 N PBF A 4 4.546 2.955 -2.315 1.00 0.00 N HETATM 38 C PBF A 4 5.250 0.566 -2.969 1.00 0.00 C HETATM 39 O PBF A 4 4.174 0.126 -2.553 1.00 0.00 O HETATM 40 CA PBF A 4 5.682 2.050 -2.690 1.00 0.00 C HETATM 41 CB PBF A 4 6.943 2.177 -1.764 1.00 0.00 C HETATM 42 CG PBF A 4 6.966 1.340 -0.460 1.00 0.00 C HETATM 43 CD1 PBF A 4 8.147 1.181 0.269 1.00 0.00 C HETATM 44 CD2 PBF A 4 5.766 0.863 0.071 1.00 0.00 C HETATM 45 CE1 PBF A 4 8.112 0.632 1.547 1.00 0.00 C HETATM 46 CE2 PBF A 4 5.736 0.292 1.340 1.00 0.00 C HETATM 47 CZ PBF A 4 6.904 0.198 2.116 1.00 0.00 C HETATM 48 CN1 PBF A 4 6.893 -0.274 3.561 1.00 0.00 C HETATM 49 ON2 PBF A 4 7.931 -0.815 3.973 1.00 0.00 O HETATM 50 CT PBF A 4 5.742 -0.113 4.546 1.00 0.00 C HETATM 51 CI1 PBF A 4 5.058 -1.259 4.991 1.00 0.00 C HETATM 52 CI2 PBF A 4 5.306 1.138 5.017 1.00 0.00 C HETATM 53 CK1 PBF A 4 3.999 -1.160 5.890 1.00 0.00 C HETATM 54 CK2 PBF A 4 4.247 1.238 5.916 1.00 0.00 C HETATM 55 CL PBF A 4 3.599 0.088 6.352 1.00 0.00 C HETATM 0 HK2 PBF A 4 3.927 2.216 6.277 1.00 0.00 H new HETATM 0 HK1 PBF A 4 3.485 -2.059 6.230 1.00 0.00 H new HETATM 0 HI2 PBF A 4 5.805 2.044 4.673 1.00 0.00 H new HETATM 0 HI1 PBF A 4 5.362 -2.240 4.626 1.00 0.00 H new HETATM 0 HE2 PBF A 4 4.794 -0.087 1.737 1.00 0.00 H new HETATM 0 HE1 PBF A 4 9.037 0.537 2.116 1.00 0.00 H new HETATM 0 HD2 PBF A 4 4.848 0.938 -0.511 1.00 0.00 H new HETATM 0 HD1 PBF A 4 9.099 1.488 -0.165 1.00 0.00 H new HETATM 0 HCL PBF A 4 2.773 0.166 7.059 1.00 0.00 H new HETATM 0 HCA PBF A 4 6.016 2.430 -3.656 1.00 0.00 H new HETATM 0 HB3 PBF A 4 7.820 1.906 -2.352 1.00 0.00 H new HETATM 0 HB2 PBF A 4 7.054 3.226 -1.491 1.00 0.00 H new HETATM 0 H PBF A 4 3.597 2.586 -2.261 1.00 0.00 H new ATOM 69 N PRO A 5 6.135 -0.149 -3.709 1.00 0.00 N ATOM 70 CA PRO A 5 5.867 -1.530 -4.074 1.00 0.00 C ATOM 71 C PRO A 5 6.065 -2.462 -2.876 1.00 0.00 C ATOM 72 O PRO A 5 5.896 -3.674 -2.994 1.00 0.00 O ATOM 73 CB PRO A 5 6.820 -1.826 -5.220 1.00 0.00 C ATOM 74 CG PRO A 5 7.902 -0.761 -5.148 1.00 0.00 C ATOM 75 CD PRO A 5 7.414 0.337 -4.217 1.00 0.00 C ATOM 0 HA PRO A 5 4.834 -1.691 -4.381 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.247 -2.824 -5.125 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.301 -1.792 -6.178 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.834 -1.188 -4.779 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.107 -0.358 -6.140 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.121 0.512 -3.406 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.296 1.282 -4.747 1.00 0.00 H new ATOM 83 N ALA A 6 6.419 -1.859 -1.750 1.00 0.00 N ATOM 84 CA ALA A 6 6.641 -2.620 -0.532 1.00 0.00 C ATOM 85 C ALA A 6 5.404 -2.515 0.362 1.00 0.00 C ATOM 86 O ALA A 6 5.416 -2.979 1.501 1.00 0.00 O ATOM 87 CB ALA A 6 7.907 -2.113 0.162 1.00 0.00 C ATOM 0 H ALA A 6 6.557 -0.853 -1.656 1.00 0.00 H new ATOM 0 HA ALA A 6 6.794 -3.675 -0.760 1.00 0.00 H new ATOM 0 HB1 ALA A 6 8.074 -2.683 1.076 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.761 -2.236 -0.504 1.00 0.00 H new ATOM 0 HB3 ALA A 6 7.789 -1.058 0.409 1.00 0.00 H new ATOM 93 N CYS A 7 4.365 -1.904 -0.189 1.00 0.00 N ATOM 94 CA CYS A 7 3.123 -1.733 0.544 1.00 0.00 C ATOM 95 C CYS A 7 2.261 -2.978 0.326 1.00 0.00 C ATOM 96 O CYS A 7 1.361 -3.261 1.116 1.00 0.00 O ATOM 97 CB CYS A 7 2.393 -0.454 0.130 1.00 0.00 C ATOM 98 SG CYS A 7 2.353 0.855 1.409 1.00 0.00 S ATOM 0 H CYS A 7 4.358 -1.521 -1.135 1.00 0.00 H new ATOM 0 HA CYS A 7 3.338 -1.622 1.607 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.870 -0.054 -0.765 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.369 -0.709 -0.141 1.00 0.00 H new ATOM 103 N GLY A 8 2.566 -3.688 -0.750 1.00 0.00 N ATOM 104 CA GLY A 8 1.830 -4.896 -1.083 1.00 0.00 C ATOM 105 C GLY A 8 1.168 -4.775 -2.457 1.00 0.00 C ATOM 106 O GLY A 8 1.845 -4.543 -3.457 1.00 0.00 O ATOM 0 H GLY A 8 3.313 -3.450 -1.403 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.506 -5.751 -1.075 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.070 -5.083 -0.325 1.00 0.00 H new ATOM 110 N ARG A 9 -0.147 -4.936 -2.461 1.00 0.00 N ATOM 111 CA ARG A 9 -0.907 -4.847 -3.696 1.00 0.00 C ATOM 112 C ARG A 9 -1.893 -3.679 -3.629 1.00 0.00 C ATOM 113 O ARG A 9 -2.705 -3.495 -4.535 1.00 0.00 O ATOM 114 CB ARG A 9 -1.678 -6.142 -3.962 1.00 0.00 C ATOM 115 CG ARG A 9 -2.788 -6.342 -2.928 1.00 0.00 C ATOM 116 CD ARG A 9 -3.541 -7.650 -3.179 1.00 0.00 C ATOM 117 NE ARG A 9 -4.133 -8.143 -1.915 1.00 0.00 N ATOM 118 CZ ARG A 9 -3.412 -8.524 -0.839 1.00 0.00 C ATOM 119 NH1 ARG A 9 -2.063 -8.470 -0.864 1.00 0.00 N ATOM 120 NH2 ARG A 9 -4.046 -8.948 0.239 1.00 0.00 N ATOM 0 H ARG A 9 -0.705 -5.127 -1.629 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.200 -4.684 -4.510 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.109 -6.114 -4.963 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.993 -6.989 -3.934 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.359 -6.351 -1.926 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.484 -5.504 -2.969 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.325 -7.492 -3.920 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.862 -8.398 -3.588 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.150 -8.198 -1.853 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.581 -8.139 -1.700 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.526 -8.760 -0.047 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.065 -8.984 0.250 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.516 -9.240 1.061 1.00 0.00 H new ATOM 133 N HIS A 10 -1.791 -2.921 -2.548 1.00 0.00 N ATOM 134 CA HIS A 10 -2.663 -1.776 -2.351 1.00 0.00 C ATOM 135 C HIS A 10 -1.848 -0.485 -2.457 1.00 0.00 C ATOM 136 O HIS A 10 -2.231 0.543 -1.901 1.00 0.00 O ATOM 137 CB HIS A 10 -3.421 -1.891 -1.027 1.00 0.00 C ATOM 138 CG HIS A 10 -2.622 -2.529 0.084 1.00 0.00 C ATOM 139 ND1 HIS A 10 -2.565 -3.898 0.277 1.00 0.00 N ATOM 140 CD2 HIS A 10 -1.847 -1.971 1.059 1.00 0.00 C ATOM 141 CE1 HIS A 10 -1.789 -4.142 1.323 1.00 0.00 C ATOM 142 NE2 HIS A 10 -1.346 -2.946 1.807 1.00 0.00 N ATOM 0 H HIS A 10 -1.117 -3.077 -1.799 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.420 -1.752 -3.135 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.733 -0.896 -0.711 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.328 -2.473 -1.189 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.671 -0.915 1.198 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.549 -5.116 1.722 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -0.731 -2.822 2.611 1.00 0.00 H new ATOM 150 N TYR A 11 -0.739 -0.581 -3.176 1.00 0.00 N ATOM 151 CA TYR A 11 0.133 0.566 -3.362 1.00 0.00 C ATOM 152 C TYR A 11 -0.505 1.593 -4.299 1.00 0.00 C ATOM 153 O TYR A 11 -0.259 1.577 -5.504 1.00 0.00 O ATOM 154 CB TYR A 11 1.408 0.025 -4.011 1.00 0.00 C ATOM 155 CG TYR A 11 2.192 1.069 -4.810 1.00 0.00 C ATOM 156 CD1 TYR A 11 2.120 2.402 -4.459 1.00 0.00 C ATOM 157 CD2 TYR A 11 2.970 0.678 -5.880 1.00 0.00 C ATOM 158 CE1 TYR A 11 2.857 3.384 -5.211 1.00 0.00 C ATOM 159 CE2 TYR A 11 3.707 1.660 -6.631 1.00 0.00 C ATOM 160 CZ TYR A 11 3.614 2.965 -6.260 1.00 0.00 C ATOM 161 OH TYR A 11 4.310 3.893 -6.969 1.00 0.00 O ATOM 0 H TYR A 11 -0.425 -1.435 -3.636 1.00 0.00 H new ATOM 0 HA TYR A 11 0.326 1.060 -2.410 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.054 -0.383 -3.234 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.145 -0.801 -4.672 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.511 2.708 -3.621 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.026 -0.365 -6.154 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.810 4.430 -4.948 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.320 1.367 -7.470 1.00 0.00 H new ATOM 0 HH TYR A 11 4.807 3.450 -7.688 1.00 0.00 H new ATOM 171 N SER A 12 -1.313 2.463 -3.710 1.00 0.00 N ATOM 172 CA SER A 12 -1.988 3.496 -4.477 1.00 0.00 C ATOM 173 C SER A 12 -1.595 4.878 -3.952 1.00 0.00 C ATOM 174 O SER A 12 -1.772 5.171 -2.770 1.00 0.00 O ATOM 175 CB SER A 12 -3.507 3.319 -4.421 1.00 0.00 C ATOM 176 OG SER A 12 -3.970 2.378 -5.386 1.00 0.00 O ATOM 0 H SER A 12 -1.515 2.473 -2.710 1.00 0.00 H new ATOM 0 HA SER A 12 -1.677 3.408 -5.518 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.797 2.988 -3.424 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.991 4.281 -4.591 1.00 0.00 H new ATOM 0 HG SER A 12 -4.944 2.292 -5.318 1.00 0.00 H new ATOM 182 N CYS A 13 -1.070 5.692 -4.856 1.00 0.00 N ATOM 183 CA CYS A 13 -0.651 7.037 -4.499 1.00 0.00 C ATOM 184 C CYS A 13 -0.697 7.905 -5.758 1.00 0.00 C ATOM 185 O CYS A 13 -0.650 7.389 -6.874 1.00 0.00 O ATOM 186 CB CYS A 13 0.735 7.044 -3.851 1.00 0.00 C ATOM 187 SG CYS A 13 2.133 6.959 -5.029 1.00 0.00 S ATOM 0 H CYS A 13 -0.925 5.446 -5.835 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.331 7.446 -3.752 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.837 7.950 -3.253 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.804 6.200 -3.165 1.00 0.00 H new ATOM 0 HG CYS A 13 3.173 6.456 -4.433 1.00 0.00 H new TER 192 CYS A 13