USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 103 hydrogens (95 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 2 DTY H2 : A 2 DTY N : A 1 CYS C :(H bumps) USER MOD NoAdj-H: A 3 DLY H2 : A 3 DLY N : A 2 DTY C :(H bumps) USER MOD NoAdj-H: A 4 DLE H2 : A 4 DLE N : A 3 DLY C :(H bumps) USER MOD NoAdj-H: A 4 DLE H : A 4 DLE N : A 3 DLY C :(H bumps) USER MOD NoAdj-H: A 5 DAL H : A 5 DAL N : A 4 DLE C :(H bumps) USER MOD NoAdj-H: A 6 DGL H : A 6 DGL N : A 5 DAL C :(H bumps) USER MOD NoAdj-H: A 8 DAS H2 : A 8 DAS N : A 7 GLY C :(H bumps) USER MOD NoAdj-H: A 9 DLY H2 : A 9 DLY N : A 8 DAS C :(H bumps) USER MOD NoAdj-H: A 10 DTY H2 : A 10 DTY N : A 9 DLY C :(H bumps) USER MOD NoAdj-H: A 11 DTY H2 : A 11 DTY N : A 10 DTY C :(H bumps) USER MOD NoAdj-H: A 11 DTY H : A 11 DTY N : A 10 DTY C :(H bumps) USER MOD NoAdj-H: A 12 DIL H2 : A 12 DIL N : A 11 DTY C :(H bumps) USER MOD NoAdj-H: A 12 DIL H : A 12 DIL N : A 11 DTY C :(H bumps) USER MOD NoAdj-H: A 13 DCY H2 : A 13 DCY N : A 12 DIL C :(H bumps) USER MOD NoAdj-H: A 13 DCY H : A 13 DCY N : A 12 DIL C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 162:sc= 1.4 (180deg=0.401) USER MOD Single : A 2 DTY OH : rot 180:sc= 0 USER MOD Single : A 6 DGL OE2 : rot 180:sc= 0 USER MOD Single : A 8 DAS OD2 : rot 174:sc= -7.49! USER MOD Single : A 10 DTY OH : rot 140:sc= -0.629 USER MOD Single : A 11 DTY OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.208 -6.023 4.540 1.00 0.00 N ATOM 2 CA CYS A 1 2.161 -6.155 3.451 1.00 0.00 C ATOM 3 C CYS A 1 1.647 -5.342 2.262 1.00 0.00 C ATOM 4 O CYS A 1 0.665 -5.718 1.625 1.00 0.00 O ATOM 5 CB CYS A 1 2.396 -7.621 3.082 1.00 0.00 C ATOM 6 SG CYS A 1 2.084 -8.691 4.533 1.00 0.00 S ATOM 0 H1 CYS A 1 1.363 -6.785 5.231 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.338 -5.102 5.005 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.240 -6.088 4.164 1.00 0.00 H new ATOM 0 HA CYS A 1 3.131 -5.767 3.762 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.739 -7.907 2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.420 -7.757 2.733 1.00 0.00 H new HETATM 12 N DTY A 2 2.337 -4.242 1.997 1.00 0.00 N HETATM 13 CA DTY A 2 1.963 -3.371 0.894 1.00 0.00 C HETATM 14 C DTY A 2 2.909 -2.173 0.797 1.00 0.00 C HETATM 15 O DTY A 2 4.126 -2.330 0.874 1.00 0.00 O HETATM 16 CB DTY A 2 2.099 -4.217 -0.374 1.00 0.00 C HETATM 17 CG DTY A 2 3.535 -4.345 -0.886 1.00 0.00 C HETATM 18 CD1 DTY A 2 3.804 -4.198 -2.231 1.00 0.00 C HETATM 19 CD2 DTY A 2 4.561 -4.609 -0.002 1.00 0.00 C HETATM 20 CE1 DTY A 2 5.156 -4.319 -2.713 1.00 0.00 C HETATM 21 CE2 DTY A 2 5.913 -4.731 -0.483 1.00 0.00 C HETATM 22 CZ DTY A 2 6.143 -4.579 -1.814 1.00 0.00 C HETATM 23 OH DTY A 2 7.420 -4.694 -2.269 1.00 0.00 O HETATM 0 HH DTY A 2 8.020 -4.878 -1.516 1.00 0.00 H new HETATM 0 HE2 DTY A 2 6.733 -4.940 0.204 1.00 0.00 H new HETATM 0 HE1 DTY A 2 5.383 -4.205 -3.773 1.00 0.00 H new HETATM 0 HD2 DTY A 2 4.348 -4.725 1.061 1.00 0.00 H new HETATM 0 HD1 DTY A 2 2.993 -3.990 -2.929 1.00 0.00 H new HETATM 0 HB3 DTY A 2 1.704 -5.214 -0.177 1.00 0.00 H new HETATM 0 HB2 DTY A 2 1.482 -3.779 -1.159 1.00 0.00 H new HETATM 0 HA DTY A 2 0.953 -2.985 1.034 1.00 0.00 H new HETATM 0 H DTY A 2 3.140 -4.009 2.581 1.00 0.00 H new HETATM 33 N DLY A 3 2.312 -1.001 0.629 1.00 0.00 N HETATM 34 CA DLY A 3 3.086 0.223 0.522 1.00 0.00 C HETATM 35 C DLY A 3 2.218 1.315 -0.110 1.00 0.00 C HETATM 36 O DLY A 3 1.035 1.430 0.201 1.00 0.00 O HETATM 37 CB DLY A 3 3.668 0.611 1.881 1.00 0.00 C HETATM 38 CG DLY A 3 3.050 -0.227 3.003 1.00 0.00 C HETATM 39 CD DLY A 3 1.529 -0.063 3.034 1.00 0.00 C HETATM 40 CE DLY A 3 0.837 -1.407 3.271 1.00 0.00 C HETATM 41 NZ DLY A 3 0.519 -1.581 4.705 1.00 0.00 N HETATM 0 HZ2 DLY A 3 0.054 -2.431 5.025 1.00 0.00 H new HETATM 0 HZ1 DLY A 3 0.765 -0.851 5.374 1.00 0.00 H new HETATM 0 HG3 DLY A 3 3.303 -1.277 2.859 1.00 0.00 H new HETATM 0 HG2 DLY A 3 3.472 0.075 3.962 1.00 0.00 H new HETATM 0 HE3 DLY A 3 -0.078 -1.461 2.681 1.00 0.00 H new HETATM 0 HE2 DLY A 3 1.482 -2.219 2.934 1.00 0.00 H new HETATM 0 HD3 DLY A 3 1.251 0.637 3.822 1.00 0.00 H new HETATM 0 HD2 DLY A 3 1.187 0.365 2.092 1.00 0.00 H new HETATM 0 HB3 DLY A 3 4.749 0.471 1.871 1.00 0.00 H new HETATM 0 HB2 DLY A 3 3.486 1.669 2.070 1.00 0.00 H new HETATM 0 HA DLY A 3 3.944 0.075 -0.134 1.00 0.00 H new HETATM 0 H DLY A 3 1.346 -1.023 0.303 1.00 0.00 H new HETATM 54 N DLE A 4 2.843 2.089 -0.985 1.00 0.00 N HETATM 55 CA DLE A 4 2.144 3.167 -1.663 1.00 0.00 C HETATM 56 CB DLE A 4 1.812 2.770 -3.103 1.00 0.00 C HETATM 57 CG DLE A 4 1.836 1.270 -3.407 1.00 0.00 C HETATM 58 CD1 DLE A 4 3.267 0.728 -3.384 1.00 0.00 C HETATM 59 CD2 DLE A 4 1.129 0.968 -4.730 1.00 0.00 C HETATM 60 C DLE A 4 2.966 4.452 -1.553 1.00 0.00 C HETATM 61 O DLE A 4 4.193 4.402 -1.461 1.00 0.00 O HETATM 0 HD23 DLE A 4 0.091 1.296 -4.671 1.00 0.00 H new HETATM 0 HD22 DLE A 4 1.631 1.497 -5.540 1.00 0.00 H new HETATM 0 HD21 DLE A 4 1.160 -0.104 -4.923 1.00 0.00 H new HETATM 0 HD13 DLE A 4 3.864 1.246 -4.134 1.00 0.00 H new HETATM 0 HD12 DLE A 4 3.702 0.891 -2.398 1.00 0.00 H new HETATM 0 HD11 DLE A 4 3.255 -0.340 -3.603 1.00 0.00 H new HETATM 0 HG DLE A 4 1.284 0.753 -2.622 1.00 0.00 H new HETATM 0 HB3 DLE A 4 0.821 3.154 -3.346 1.00 0.00 H new HETATM 0 HB2 DLE A 4 2.518 3.267 -3.768 1.00 0.00 H new HETATM 0 HA DLE A 4 1.185 3.360 -1.182 1.00 0.00 H new HETATM 73 N DAL A 5 2.261 5.573 -1.567 1.00 0.00 N HETATM 74 CA DAL A 5 2.911 6.869 -1.471 1.00 0.00 C HETATM 75 CB DAL A 5 4.012 6.809 -0.411 1.00 0.00 C HETATM 76 C DAL A 5 1.862 7.939 -1.162 1.00 0.00 C HETATM 77 O DAL A 5 0.666 7.655 -1.145 1.00 0.00 O HETATM 0 HB3 DAL A 5 3.575 6.549 0.553 1.00 0.00 H new HETATM 0 HB2 DAL A 5 4.746 6.054 -0.692 1.00 0.00 H new HETATM 0 HB1 DAL A 5 4.500 7.781 -0.338 1.00 0.00 H new HETATM 0 HA DAL A 5 3.383 7.134 -2.417 1.00 0.00 H new HETATM 0 H2 DAL A 5 1.498 5.433 -2.229 1.00 0.00 H new HETATM 83 N DGL A 6 2.349 9.148 -0.926 1.00 0.00 N HETATM 84 CA DGL A 6 1.469 10.264 -0.620 1.00 0.00 C HETATM 85 C DGL A 6 0.317 9.799 0.272 1.00 0.00 C HETATM 86 O DGL A 6 -0.810 9.639 -0.196 1.00 0.00 O HETATM 87 CB DGL A 6 2.243 11.409 0.036 1.00 0.00 C HETATM 88 CG DGL A 6 1.837 12.758 -0.563 1.00 0.00 C HETATM 89 CD DGL A 6 2.683 13.892 0.018 1.00 0.00 C HETATM 90 OE1 DGL A 6 2.767 14.036 1.247 1.00 0.00 O HETATM 91 OE2 DGL A 6 3.266 14.641 -0.856 1.00 0.00 O HETATM 0 HG3 DGL A 6 1.955 12.729 -1.646 1.00 0.00 H new HETATM 0 HG2 DGL A 6 0.782 12.947 -0.362 1.00 0.00 H new HETATM 0 HE2 DGL A 6 3.781 15.338 -0.398 1.00 0.00 H new HETATM 0 HB3 DGL A 6 2.055 11.412 1.110 1.00 0.00 H new HETATM 0 HB2 DGL A 6 3.313 11.254 -0.099 1.00 0.00 H new HETATM 0 HA DGL A 6 1.052 10.641 -1.554 1.00 0.00 H new HETATM 0 H2 DGL A 6 3.170 9.292 -1.514 1.00 0.00 H new ATOM 99 N GLY A 7 0.638 9.596 1.542 1.00 0.00 N ATOM 100 CA GLY A 7 -0.357 9.153 2.504 1.00 0.00 C ATOM 101 C GLY A 7 -0.300 7.635 2.693 1.00 0.00 C ATOM 102 O GLY A 7 -0.329 7.145 3.820 1.00 0.00 O ATOM 0 H GLY A 7 1.573 9.730 1.927 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.189 9.649 3.460 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.351 9.444 2.164 1.00 0.00 H new HETATM 106 N DAS A 8 -0.220 6.935 1.572 1.00 0.00 N HETATM 107 CA DAS A 8 -0.159 5.483 1.599 1.00 0.00 C HETATM 108 C DAS A 8 -0.556 4.934 0.227 1.00 0.00 C HETATM 109 O DAS A 8 -0.293 5.562 -0.797 1.00 0.00 O HETATM 110 CB DAS A 8 1.258 4.997 1.910 1.00 0.00 C HETATM 111 CG DAS A 8 2.259 6.102 2.254 1.00 0.00 C HETATM 112 OD1 DAS A 8 3.013 5.998 3.233 1.00 0.00 O HETATM 113 OD2 DAS A 8 2.247 7.116 1.456 1.00 0.00 O HETATM 0 HD2 DAS A 8 2.845 7.811 1.801 1.00 0.00 H new HETATM 0 HB3 DAS A 8 1.211 4.297 2.744 1.00 0.00 H new HETATM 0 HB2 DAS A 8 1.633 4.443 1.050 1.00 0.00 H new HETATM 0 HA DAS A 8 -0.840 5.132 2.375 1.00 0.00 H new HETATM 0 H DAS A 8 -0.497 7.418 0.717 1.00 0.00 H new HETATM 119 N DLY A 9 -1.182 3.766 0.252 1.00 0.00 N HETATM 120 CA DLY A 9 -1.618 3.125 -0.978 1.00 0.00 C HETATM 121 C DLY A 9 -2.495 1.919 -0.635 1.00 0.00 C HETATM 122 O DLY A 9 -3.714 2.045 -0.525 1.00 0.00 O HETATM 123 CB DLY A 9 -2.300 4.140 -1.898 1.00 0.00 C HETATM 124 CG DLY A 9 -1.572 4.238 -3.240 1.00 0.00 C HETATM 125 CD DLY A 9 -1.555 2.886 -3.956 1.00 0.00 C HETATM 126 CE DLY A 9 -2.970 2.320 -4.092 1.00 0.00 C HETATM 127 NZ DLY A 9 -3.904 3.370 -4.554 1.00 0.00 N HETATM 0 HZ2 DLY A 9 -4.890 3.150 -4.694 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 -3.562 4.314 -4.732 1.00 0.00 H new HETATM 0 HG3 DLY A 9 -2.062 4.981 -3.870 1.00 0.00 H new HETATM 0 HG2 DLY A 9 -0.550 4.581 -3.079 1.00 0.00 H new HETATM 0 HE3 DLY A 9 -2.970 1.489 -4.797 1.00 0.00 H new HETATM 0 HE2 DLY A 9 -3.304 1.924 -3.133 1.00 0.00 H new HETATM 0 HD3 DLY A 9 -1.108 2.999 -4.944 1.00 0.00 H new HETATM 0 HD2 DLY A 9 -0.931 2.185 -3.402 1.00 0.00 H new HETATM 0 HB3 DLY A 9 -3.337 3.847 -2.063 1.00 0.00 H new HETATM 0 HB2 DLY A 9 -2.317 5.118 -1.417 1.00 0.00 H new HETATM 0 HA DLY A 9 -0.761 2.748 -1.537 1.00 0.00 H new HETATM 0 H DLY A 9 -1.473 3.389 1.154 1.00 0.00 H new HETATM 140 N DTY A 10 -1.841 0.778 -0.477 1.00 0.00 N HETATM 141 CA DTY A 10 -2.545 -0.450 -0.150 1.00 0.00 C HETATM 142 C DTY A 10 -1.578 -1.632 -0.068 1.00 0.00 C HETATM 143 O DTY A 10 -0.514 -1.527 0.539 1.00 0.00 O HETATM 144 CB DTY A 10 -3.172 -0.222 1.227 1.00 0.00 C HETATM 145 CG DTY A 10 -2.484 0.868 2.051 1.00 0.00 C HETATM 146 CD1 DTY A 10 -3.232 1.691 2.869 1.00 0.00 C HETATM 147 CD2 DTY A 10 -1.115 1.030 1.976 1.00 0.00 C HETATM 148 CE1 DTY A 10 -2.585 2.717 3.644 1.00 0.00 C HETATM 149 CE2 DTY A 10 -0.468 2.056 2.751 1.00 0.00 C HETATM 150 CZ DTY A 10 -1.234 2.848 3.547 1.00 0.00 C HETATM 151 OH DTY A 10 -0.623 3.818 4.280 1.00 0.00 O HETATM 0 HH DTY A 10 0.219 3.472 4.642 1.00 0.00 H new HETATM 0 HE2 DTY A 10 0.612 2.195 2.701 1.00 0.00 H new HETATM 0 HE1 DTY A 10 -3.164 3.374 4.293 1.00 0.00 H new HETATM 0 HD2 DTY A 10 -0.524 0.381 1.330 1.00 0.00 H new HETATM 0 HD1 DTY A 10 -4.313 1.564 2.928 1.00 0.00 H new HETATM 0 HB3 DTY A 10 -4.221 0.043 1.098 1.00 0.00 H new HETATM 0 HB2 DTY A 10 -3.146 -1.157 1.786 1.00 0.00 H new HETATM 0 HA DTY A 10 -3.287 -0.682 -0.914 1.00 0.00 H new HETATM 0 H DTY A 10 -0.831 0.765 -0.618 1.00 0.00 H new HETATM 161 N DTY A 11 -1.983 -2.731 -0.689 1.00 0.00 N HETATM 162 CA DTY A 11 -1.165 -3.932 -0.694 1.00 0.00 C HETATM 163 C DTY A 11 -1.909 -5.104 -0.052 1.00 0.00 C HETATM 164 O DTY A 11 -3.097 -5.000 0.248 1.00 0.00 O HETATM 165 CB DTY A 11 -0.900 -4.256 -2.166 1.00 0.00 C HETATM 166 CG DTY A 11 -2.048 -3.875 -3.103 1.00 0.00 C HETATM 167 CD1 DTY A 11 -2.296 -2.547 -3.386 1.00 0.00 C HETATM 168 CD2 DTY A 11 -2.835 -4.860 -3.664 1.00 0.00 C HETATM 169 CE1 DTY A 11 -3.376 -2.190 -4.269 1.00 0.00 C HETATM 170 CE2 DTY A 11 -3.915 -4.502 -4.547 1.00 0.00 C HETATM 171 CZ DTY A 11 -4.133 -3.184 -4.806 1.00 0.00 C HETATM 172 OH DTY A 11 -5.153 -2.846 -5.639 1.00 0.00 O HETATM 0 HH DTY A 11 -5.606 -3.658 -5.948 1.00 0.00 H new HETATM 0 HE2 DTY A 11 -4.544 -5.270 -4.998 1.00 0.00 H new HETATM 0 HE1 DTY A 11 -3.582 -1.145 -4.502 1.00 0.00 H new HETATM 0 HD2 DTY A 11 -2.639 -5.908 -3.439 1.00 0.00 H new HETATM 0 HD1 DTY A 11 -1.675 -1.769 -2.942 1.00 0.00 H new HETATM 0 HB3 DTY A 11 0.004 -3.736 -2.485 1.00 0.00 H new HETATM 0 HB2 DTY A 11 -0.705 -5.324 -2.263 1.00 0.00 H new HETATM 0 HA DTY A 11 -0.246 -3.773 -0.129 1.00 0.00 H new HETATM 182 N DIL A 12 -1.179 -6.193 0.139 1.00 0.00 N HETATM 183 CA DIL A 12 -1.755 -7.384 0.741 1.00 0.00 C HETATM 184 C DIL A 12 -1.612 -7.303 2.261 1.00 0.00 C HETATM 185 O DIL A 12 -1.324 -6.238 2.805 1.00 0.00 O HETATM 186 CB DIL A 12 -3.197 -7.579 0.267 1.00 0.00 C HETATM 187 CG1 DIL A 12 -3.298 -7.440 -1.254 1.00 0.00 C HETATM 188 CG2 DIL A 12 -3.760 -8.913 0.760 1.00 0.00 C HETATM 189 CD1 DIL A 12 -2.968 -8.763 -1.947 1.00 0.00 C HETATM 0 HG23 DIL A 12 -3.151 -9.730 0.373 1.00 0.00 H new HETATM 0 HG22 DIL A 12 -3.745 -8.934 1.850 1.00 0.00 H new HETATM 0 HG21 DIL A 12 -4.786 -9.027 0.409 1.00 0.00 H new HETATM 0 HG13 DIL A 12 -4.304 -7.123 -1.528 1.00 0.00 H new HETATM 0 HG12 DIL A 12 -2.614 -6.664 -1.598 1.00 0.00 H new HETATM 0 HD13 DIL A 12 -1.953 -9.065 -1.690 1.00 0.00 H new HETATM 0 HD12 DIL A 12 -3.669 -9.530 -1.619 1.00 0.00 H new HETATM 0 HD11 DIL A 12 -3.047 -8.638 -3.027 1.00 0.00 H new HETATM 0 HB DIL A 12 -3.810 -6.790 0.703 1.00 0.00 H new HETATM 0 HA DIL A 12 -1.215 -8.274 0.418 1.00 0.00 H new HETATM 201 N DCY A 13 -1.821 -8.442 2.905 1.00 0.00 N HETATM 202 CA DCY A 13 -1.720 -8.513 4.353 1.00 0.00 C HETATM 203 C DCY A 13 -3.135 -8.488 4.935 1.00 0.00 C HETATM 204 O DCY A 13 -3.842 -7.489 4.816 1.00 0.00 O HETATM 205 CB DCY A 13 -0.938 -9.748 4.805 1.00 0.00 C HETATM 206 SG DCY A 13 0.606 -9.900 3.835 1.00 0.00 S HETATM 0 HB3 DCY A 13 -0.704 -9.672 5.867 1.00 0.00 H new HETATM 0 HB2 DCY A 13 -1.548 -10.642 4.676 1.00 0.00 H new HETATM 0 HA DCY A 13 -1.161 -7.654 4.724 1.00 0.00 H new TER 212 DCY A 13