USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 87 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 5 HIS :FLIP no HE2:sc= -0.174 F(o=-1.1,f=-0.17) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot -122:sc= 1.3 USER MOD Single : A 13 SER OG : rot -91:sc= 2.16 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 -4.720 2.464 -2.372 1.00 0.00 N ATOM 11 CA ARG A 2 -3.837 1.385 -2.050 1.00 0.00 C ATOM 12 C ARG A 2 -2.740 2.237 -1.498 1.00 0.00 C ATOM 13 O ARG A 2 -2.720 3.438 -1.790 1.00 0.00 O ATOM 14 CB ARG A 2 -3.263 0.590 -3.257 1.00 0.00 C ATOM 15 CG ARG A 2 -4.165 -0.515 -3.852 1.00 0.00 C ATOM 16 CD ARG A 2 -5.433 -0.060 -4.590 1.00 0.00 C ATOM 17 NE ARG A 2 -5.069 0.945 -5.642 1.00 0.00 N ATOM 18 CZ ARG A 2 -5.979 1.817 -6.177 1.00 0.00 C ATOM 19 NH1 ARG A 2 -7.281 1.817 -5.767 1.00 0.00 N ATOM 20 NH2 ARG A 2 -5.575 2.701 -7.135 1.00 0.00 N ATOM 0 HA ARG A 2 -4.302 0.607 -1.445 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.026 1.299 -4.050 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.323 0.132 -2.947 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.565 -1.106 -4.544 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.465 -1.180 -3.042 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.927 -0.917 -5.047 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.140 0.377 -3.884 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.105 0.980 -5.972 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.590 1.160 -5.051 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.945 2.474 -6.177 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.603 2.708 -7.446 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.245 3.355 -7.540 1.00 0.00 H new ATOM 34 N CYS A 3 -1.824 1.658 -0.698 1.00 0.00 N ATOM 35 CA CYS A 3 -0.692 2.366 -0.151 1.00 0.00 C ATOM 36 C CYS A 3 0.423 1.857 -1.000 1.00 0.00 C ATOM 37 O CYS A 3 0.613 0.643 -1.086 1.00 0.00 O ATOM 38 CB CYS A 3 -0.413 2.046 1.347 1.00 0.00 C ATOM 39 SG CYS A 3 0.870 3.090 2.124 1.00 0.00 S ATOM 0 H CYS A 3 -1.866 0.677 -0.422 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.840 3.446 -0.165 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.341 2.157 1.907 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.113 1.002 1.432 1.00 0.00 H new ATOM 44 N CYS A 4 1.148 2.758 -1.693 1.00 0.00 N ATOM 45 CA CYS A 4 2.141 2.347 -2.646 1.00 0.00 C ATOM 46 C CYS A 4 3.232 3.372 -2.605 1.00 0.00 C ATOM 47 O CYS A 4 3.201 4.348 -3.349 1.00 0.00 O ATOM 48 CB CYS A 4 1.604 2.249 -4.100 1.00 0.00 C ATOM 49 SG CYS A 4 0.146 1.166 -4.216 1.00 0.00 S ATOM 0 H CYS A 4 1.048 3.768 -1.595 1.00 0.00 H new ATOM 0 HA CYS A 4 2.481 1.347 -2.376 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.345 3.245 -4.459 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.391 1.869 -4.752 1.00 0.00 H new ATOM 54 N HIS A 5 4.223 3.174 -1.721 1.00 0.00 N ATOM 55 CA HIS A 5 5.467 3.883 -1.703 1.00 0.00 C ATOM 56 C HIS A 5 6.140 3.083 -0.624 1.00 0.00 C ATOM 57 O HIS A 5 5.441 2.248 -0.043 1.00 0.00 O ATOM 58 CB HIS A 5 5.378 5.397 -1.361 1.00 0.00 C ATOM 59 CG HIS A 5 4.359 5.755 -0.313 1.00 0.00 C ATOM 60 ND1 HIS A 5 4.045 5.145 0.850 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 3.583 6.881 -0.398 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 3.074 5.898 1.453 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 2.813 6.941 0.679 1.00 0.00 N flip ATOM 0 H HIS A 5 4.154 2.481 -0.976 1.00 0.00 H new ATOM 0 HA HIS A 5 5.967 3.939 -2.670 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.358 5.736 -1.024 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.147 5.947 -2.273 1.00 0.00 H new ATOM 0 HD1 HIS A 5 4.455 4.284 1.212 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.597 7.598 -1.206 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.601 5.679 2.399 1.00 0.00 H new ATOM 71 N PRO A 6 7.423 3.228 -0.301 1.00 0.00 N ATOM 72 CA PRO A 6 8.042 2.387 0.714 1.00 0.00 C ATOM 73 C PRO A 6 7.594 2.770 2.098 1.00 0.00 C ATOM 74 O PRO A 6 7.762 1.985 3.029 1.00 0.00 O ATOM 75 CB PRO A 6 9.546 2.646 0.558 1.00 0.00 C ATOM 76 CG PRO A 6 9.702 2.971 -0.930 1.00 0.00 C ATOM 77 CD PRO A 6 8.423 3.757 -1.236 1.00 0.00 C ATOM 0 HA PRO A 6 7.772 1.339 0.587 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.878 3.473 1.186 1.00 0.00 H new ATOM 0 HB3 PRO A 6 10.135 1.774 0.842 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.597 3.562 -1.124 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.778 2.068 -1.536 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.572 4.827 -1.091 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.110 3.616 -2.271 1.00 0.00 H new ATOM 85 N ALA A 7 7.025 3.981 2.266 1.00 0.00 N ATOM 86 CA ALA A 7 6.587 4.485 3.546 1.00 0.00 C ATOM 87 C ALA A 7 5.189 4.000 3.790 1.00 0.00 C ATOM 88 O ALA A 7 4.262 4.778 3.998 1.00 0.00 O ATOM 89 CB ALA A 7 6.598 6.026 3.610 1.00 0.00 C ATOM 0 H ALA A 7 6.863 4.630 1.496 1.00 0.00 H new ATOM 0 HA ALA A 7 7.279 4.121 4.306 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.260 6.352 4.594 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.610 6.390 3.435 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.931 6.427 2.846 1.00 0.00 H new ATOM 95 N CYS A 8 5.019 2.671 3.754 1.00 0.00 N ATOM 96 CA CYS A 8 3.780 2.021 4.056 1.00 0.00 C ATOM 97 C CYS A 8 4.165 1.116 5.182 1.00 0.00 C ATOM 98 O CYS A 8 4.141 1.508 6.344 1.00 0.00 O ATOM 99 CB CYS A 8 3.188 1.222 2.862 1.00 0.00 C ATOM 100 SG CYS A 8 2.636 2.299 1.509 1.00 0.00 S ATOM 0 H CYS A 8 5.767 2.023 3.507 1.00 0.00 H new ATOM 0 HA CYS A 8 2.989 2.731 4.297 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.939 0.528 2.486 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.347 0.623 3.211 1.00 0.00 H new ATOM 105 N GLY A 9 4.538 -0.132 4.859 1.00 0.00 N ATOM 106 CA GLY A 9 4.765 -1.172 5.808 1.00 0.00 C ATOM 107 C GLY A 9 4.214 -2.258 4.963 1.00 0.00 C ATOM 108 O GLY A 9 4.264 -2.140 3.738 1.00 0.00 O ATOM 0 H GLY A 9 4.688 -0.429 3.895 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.816 -1.308 6.062 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.226 -1.032 6.745 1.00 0.00 H new ATOM 112 N LYS A 10 3.566 -3.279 5.565 1.00 0.00 N ATOM 113 CA LYS A 10 2.945 -4.373 4.845 1.00 0.00 C ATOM 114 C LYS A 10 1.556 -3.983 4.415 1.00 0.00 C ATOM 115 O LYS A 10 0.725 -4.813 4.056 1.00 0.00 O ATOM 116 CB LYS A 10 2.854 -5.667 5.689 1.00 0.00 C ATOM 117 CG LYS A 10 4.227 -6.157 6.182 1.00 0.00 C ATOM 118 CD LYS A 10 4.190 -7.522 6.890 1.00 0.00 C ATOM 119 CE LYS A 10 3.418 -7.514 8.218 1.00 0.00 C ATOM 120 NZ LYS A 10 3.478 -8.841 8.877 1.00 0.00 N ATOM 0 H LYS A 10 3.467 -3.352 6.578 1.00 0.00 H new ATOM 0 HA LYS A 10 3.577 -4.576 3.980 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.207 -5.490 6.548 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.386 -6.451 5.094 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.905 -6.219 5.331 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.641 -5.416 6.866 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.737 -8.254 6.222 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.212 -7.851 7.077 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.836 -6.756 8.881 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.378 -7.241 8.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.949 -8.809 9.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.058 -9.558 8.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.470 -9.088 9.070 1.00 0.00 H new ATOM 134 N TYR A 11 1.307 -2.662 4.411 1.00 0.00 N ATOM 135 CA TYR A 11 0.098 -2.035 3.939 1.00 0.00 C ATOM 136 C TYR A 11 0.297 -1.766 2.474 1.00 0.00 C ATOM 137 O TYR A 11 -0.648 -1.418 1.766 1.00 0.00 O ATOM 138 CB TYR A 11 -0.208 -0.674 4.631 1.00 0.00 C ATOM 139 CG TYR A 11 0.130 -0.714 6.102 1.00 0.00 C ATOM 140 CD1 TYR A 11 -0.378 -1.714 6.953 1.00 0.00 C ATOM 141 CD2 TYR A 11 1.016 0.238 6.635 1.00 0.00 C ATOM 142 CE1 TYR A 11 0.031 -1.785 8.290 1.00 0.00 C ATOM 143 CE2 TYR A 11 1.426 0.170 7.971 1.00 0.00 C ATOM 144 CZ TYR A 11 0.941 -0.850 8.799 1.00 0.00 C ATOM 145 OH TYR A 11 1.370 -0.947 10.139 1.00 0.00 O ATOM 0 H TYR A 11 1.987 -1.985 4.757 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.737 -2.701 4.158 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.363 0.118 4.147 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.263 -0.429 4.505 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.089 -2.432 6.571 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.386 1.033 6.004 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.356 -2.563 8.931 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.115 0.903 8.363 1.00 0.00 H new ATOM 0 HH TYR A 11 2.001 -0.223 10.334 1.00 0.00 H new ATOM 155 N TYR A 12 1.563 -1.927 2.005 1.00 0.00 N ATOM 156 CA TYR A 12 2.011 -1.779 0.641 1.00 0.00 C ATOM 157 C TYR A 12 1.207 -2.728 -0.219 1.00 0.00 C ATOM 158 O TYR A 12 1.307 -3.944 -0.067 1.00 0.00 O ATOM 159 CB TYR A 12 3.537 -2.066 0.506 1.00 0.00 C ATOM 160 CG TYR A 12 4.004 -1.982 -0.921 1.00 0.00 C ATOM 161 CD1 TYR A 12 4.235 -0.746 -1.547 1.00 0.00 C ATOM 162 CD2 TYR A 12 4.110 -3.161 -1.675 1.00 0.00 C ATOM 163 CE1 TYR A 12 4.524 -0.689 -2.917 1.00 0.00 C ATOM 164 CE2 TYR A 12 4.378 -3.108 -3.043 1.00 0.00 C ATOM 165 CZ TYR A 12 4.564 -1.871 -3.670 1.00 0.00 C ATOM 166 OH TYR A 12 4.688 -1.829 -5.072 1.00 0.00 O ATOM 0 H TYR A 12 2.329 -2.180 2.630 1.00 0.00 H new ATOM 0 HA TYR A 12 1.857 -0.750 0.315 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.095 -1.352 1.112 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.755 -3.058 0.901 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.190 0.165 -0.969 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.983 -4.118 -1.192 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.715 0.262 -3.391 1.00 0.00 H new ATOM 0 HE2 TYR A 12 4.442 -4.020 -3.617 1.00 0.00 H new ATOM 0 HH TYR A 12 3.925 -2.287 -5.482 1.00 0.00 H new ATOM 176 N SER A 13 0.349 -2.166 -1.094 1.00 0.00 N ATOM 177 CA SER A 13 -0.751 -2.915 -1.654 1.00 0.00 C ATOM 178 C SER A 13 -0.727 -2.841 -3.148 1.00 0.00 C ATOM 179 O SER A 13 -1.633 -3.320 -3.828 1.00 0.00 O ATOM 180 CB SER A 13 -2.110 -2.438 -1.071 1.00 0.00 C ATOM 181 OG SER A 13 -1.987 -1.156 -0.450 1.00 0.00 O ATOM 0 H SER A 13 0.411 -1.200 -1.416 1.00 0.00 H new ATOM 0 HA SER A 13 -0.635 -3.962 -1.372 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.853 -2.389 -1.867 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.471 -3.164 -0.343 1.00 0.00 H new ATOM 0 HG SER A 13 -1.767 -1.271 0.498 1.00 0.00 H new ATOM 187 N CYS A 14 0.376 -2.307 -3.693 1.00 0.00 N ATOM 188 CA CYS A 14 0.644 -2.361 -5.117 1.00 0.00 C ATOM 189 C CYS A 14 1.538 -3.596 -5.327 1.00 0.00 C ATOM 190 O CYS A 14 2.724 -3.466 -5.659 1.00 0.00 O ATOM 191 CB CYS A 14 1.384 -1.136 -5.714 1.00 0.00 C ATOM 192 SG CYS A 14 0.301 0.290 -6.024 1.00 0.00 S ATOM 0 H CYS A 14 1.098 -1.830 -3.152 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.320 -2.388 -5.625 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.180 -0.836 -5.032 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.860 -1.430 -6.650 1.00 0.00 H new