USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 55 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 2 CYS SG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -163:sc= -25.8! (180deg=-27.3!) USER MOD Single : A 11 SER OG : rot 42:sc= 0.0601 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 0.660 -5.456 0.812 1.00 0.00 N ATOM 22 CA CYS A 2 1.405 -4.209 0.782 1.00 0.00 C ATOM 23 C CYS A 2 0.931 -3.336 1.945 1.00 0.00 C ATOM 24 O CYS A 2 0.170 -3.790 2.797 1.00 0.00 O ATOM 25 CB CYS A 2 1.259 -3.495 -0.564 1.00 0.00 C ATOM 26 SG CYS A 2 2.712 -3.633 -1.668 1.00 0.00 S ATOM 0 HA CYS A 2 2.469 -4.416 0.896 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.388 -3.898 -1.081 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.059 -2.439 -0.380 1.00 0.00 H new ATOM 0 HG CYS A 2 2.477 -2.995 -2.776 1.00 0.00 H new ATOM 30 N LYS A 3 1.401 -2.097 1.944 1.00 0.00 N ATOM 31 CA LYS A 3 1.036 -1.156 2.989 1.00 0.00 C ATOM 32 C LYS A 3 1.742 0.177 2.739 1.00 0.00 C ATOM 33 O LYS A 3 2.967 0.261 2.822 1.00 0.00 O ATOM 34 CB LYS A 3 1.317 -1.753 4.369 1.00 0.00 C ATOM 35 CG LYS A 3 0.030 -1.884 5.184 1.00 0.00 C ATOM 36 CD LYS A 3 -0.667 -0.529 5.328 1.00 0.00 C ATOM 37 CE LYS A 3 0.339 0.573 5.668 1.00 0.00 C ATOM 38 NZ LYS A 3 -0.299 1.621 6.495 1.00 0.00 N ATOM 0 H LYS A 3 2.032 -1.723 1.235 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.036 -0.957 2.966 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.782 -2.733 4.257 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.027 -1.122 4.904 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.641 -2.593 4.699 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.259 -2.286 6.171 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.183 -0.281 4.400 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.425 -0.587 6.109 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.188 0.146 6.203 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.729 1.013 4.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.398 2.361 6.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.094 2.040 5.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.650 1.200 7.379 1.00 0.00 H new ATOM 47 N PHE A 4 0.940 1.188 2.437 1.00 0.00 N ATOM 48 CA PHE A 4 1.474 2.513 2.174 1.00 0.00 C ATOM 49 C PHE A 4 2.192 2.559 0.824 1.00 0.00 C ATOM 50 O PHE A 4 3.371 2.226 0.732 1.00 0.00 O ATOM 51 CB PHE A 4 2.483 2.817 3.284 1.00 0.00 C ATOM 52 CG PHE A 4 2.330 4.211 3.899 1.00 0.00 C ATOM 53 CD1 PHE A 4 2.262 5.305 3.094 1.00 0.00 C ATOM 54 CD2 PHE A 4 2.264 4.355 5.250 1.00 0.00 C ATOM 55 CE1 PHE A 4 2.121 6.598 3.664 1.00 0.00 C ATOM 56 CE2 PHE A 4 2.122 5.647 5.820 1.00 0.00 C ATOM 57 CZ PHE A 4 2.054 6.742 5.014 1.00 0.00 C ATOM 0 H PHE A 4 -0.075 1.116 2.369 1.00 0.00 H new ATOM 0 HA PHE A 4 0.663 3.241 2.149 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.378 2.070 4.071 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.491 2.717 2.882 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.315 5.190 2.021 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.320 3.486 5.889 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.067 7.467 3.025 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.068 5.761 6.893 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.947 7.725 5.447 1.00 0.00 H new ATOM 66 N GLU A 5 1.447 2.973 -0.191 1.00 0.00 N ATOM 67 CA GLU A 5 1.996 3.065 -1.533 1.00 0.00 C ATOM 68 C GLU A 5 2.390 4.509 -1.847 1.00 0.00 C ATOM 69 O GLU A 5 3.043 4.773 -2.856 1.00 0.00 O ATOM 70 CB GLU A 5 1.007 2.529 -2.570 1.00 0.00 C ATOM 71 CG GLU A 5 0.074 3.638 -3.061 1.00 0.00 C ATOM 72 CD GLU A 5 -1.014 3.073 -3.977 1.00 0.00 C ATOM 73 OE1 GLU A 5 -0.729 2.723 -5.133 1.00 0.00 O ATOM 0 H GLU A 5 0.468 3.248 -0.111 1.00 0.00 H new ATOM 0 HA GLU A 5 2.891 2.445 -1.580 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.552 2.107 -3.414 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.420 1.721 -2.134 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.386 4.135 -2.207 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.650 4.392 -3.597 1.00 0.00 H new ATOM 138 N THR A 8 -2.074 6.083 0.471 1.00 0.00 N ATOM 139 CA THR A 8 -2.649 5.257 1.519 1.00 0.00 C ATOM 140 C THR A 8 -2.644 3.784 1.100 1.00 0.00 C ATOM 141 O THR A 8 -2.398 3.467 -0.062 1.00 0.00 O ATOM 142 CB THR A 8 -4.047 5.794 1.832 1.00 0.00 C ATOM 143 OG1 THR A 8 -4.178 5.622 3.241 1.00 0.00 O ATOM 144 CG2 THR A 8 -5.156 4.920 1.245 1.00 0.00 C ATOM 0 HA THR A 8 -2.055 5.306 2.431 1.00 0.00 H new ATOM 0 HB THR A 8 -4.141 6.808 1.443 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.056 5.946 3.530 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.127 5.346 1.497 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.049 4.876 0.161 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.083 3.914 1.658 1.00 0.00 H new ATOM 152 N PHE A 9 -2.921 2.926 2.071 1.00 0.00 N ATOM 153 CA PHE A 9 -2.951 1.495 1.819 1.00 0.00 C ATOM 154 C PHE A 9 -3.546 1.194 0.441 1.00 0.00 C ATOM 155 O PHE A 9 -4.765 1.199 0.272 1.00 0.00 O ATOM 156 CB PHE A 9 -3.843 0.870 2.893 1.00 0.00 C ATOM 157 CG PHE A 9 -4.459 -0.471 2.487 1.00 0.00 C ATOM 158 CD1 PHE A 9 -3.656 -1.509 2.130 1.00 0.00 C ATOM 159 CD2 PHE A 9 -5.811 -0.625 2.483 1.00 0.00 C ATOM 160 CE1 PHE A 9 -4.227 -2.753 1.755 1.00 0.00 C ATOM 161 CE2 PHE A 9 -6.382 -1.869 2.108 1.00 0.00 C ATOM 162 CZ PHE A 9 -5.579 -2.907 1.751 1.00 0.00 C ATOM 0 H PHE A 9 -3.127 3.194 3.033 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.939 1.091 1.845 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.257 0.729 3.801 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.644 1.568 3.136 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.583 -1.387 2.132 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.449 0.199 2.765 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.589 -3.577 1.473 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -7.455 -1.991 2.106 1.00 0.00 H new ATOM 0 HZ PHE A 9 -6.014 -3.853 1.464 1.00 0.00 H new ATOM 171 N LYS A 10 -2.658 0.941 -0.510 1.00 0.00 N ATOM 172 CA LYS A 10 -3.080 0.639 -1.867 1.00 0.00 C ATOM 173 C LYS A 10 -2.165 -0.437 -2.453 1.00 0.00 C ATOM 174 O LYS A 10 -0.983 -0.191 -2.691 1.00 0.00 O ATOM 175 CB LYS A 10 -3.141 1.916 -2.706 1.00 0.00 C ATOM 176 CG LYS A 10 -4.326 2.792 -2.287 1.00 0.00 C ATOM 177 CD LYS A 10 -4.997 3.426 -3.505 1.00 0.00 C ATOM 178 CE LYS A 10 -3.956 3.874 -4.533 1.00 0.00 C ATOM 179 NZ LYS A 10 -2.657 4.138 -3.876 1.00 0.00 N ATOM 0 H LYS A 10 -1.648 0.939 -0.367 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.092 0.234 -1.870 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.212 2.475 -2.592 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.230 1.658 -3.761 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.052 2.190 -1.740 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.983 3.573 -1.609 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.680 2.710 -3.962 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.595 4.282 -3.191 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.835 3.104 -5.295 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.302 4.774 -5.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.056 4.704 -4.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.815 4.661 -2.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.185 3.236 -3.665 1.00 0.00 H new ATOM 191 N SER A 11 -2.744 -1.609 -2.669 1.00 0.00 N ATOM 192 CA SER A 11 -1.995 -2.724 -3.222 1.00 0.00 C ATOM 193 C SER A 11 -1.035 -2.224 -4.304 1.00 0.00 C ATOM 194 O SER A 11 -1.464 -1.646 -5.301 1.00 0.00 O ATOM 195 CB SER A 11 -2.933 -3.788 -3.798 1.00 0.00 C ATOM 196 OG SER A 11 -3.945 -3.217 -4.623 1.00 0.00 O ATOM 0 H SER A 11 -3.724 -1.810 -2.471 1.00 0.00 H new ATOM 0 HA SER A 11 -1.421 -3.182 -2.417 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.354 -4.506 -4.379 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.399 -4.340 -2.982 1.00 0.00 H new ATOM 0 HG SER A 11 -3.553 -2.516 -5.184 1.00 0.00 H new