USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 115 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 1 ARG N :NH3+ 179:sc= -0.282 (180deg=-0.285) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.607 -0.239 -0.529 1.00 74.42 N ATOM 2 CA ARG A 1 2.348 -0.104 -1.777 1.00 3.30 C ATOM 3 C ARG A 1 2.106 1.265 -2.407 1.00 64.21 C ATOM 4 O ARG A 1 2.016 1.390 -3.629 1.00 41.42 O ATOM 5 CB ARG A 1 1.945 -1.207 -2.757 1.00 42.22 C ATOM 6 CG ARG A 1 2.533 -2.567 -2.419 1.00 31.03 C ATOM 7 CD ARG A 1 1.454 -3.636 -2.338 1.00 51.42 C ATOM 8 NE ARG A 1 0.613 -3.476 -1.155 1.00 30.31 N ATOM 9 CZ ARG A 1 -0.224 -4.410 -0.717 1.00 23.42 C ATOM 10 NH1 ARG A 1 -0.330 -5.565 -1.361 1.00 12.53 N ATOM 11 NH2 ARG A 1 -0.956 -4.191 0.368 1.00 62.10 N ATOM 0 H1 ARG A 1 1.773 -1.184 -0.127 1.00 74.42 H new ATOM 0 H2 ARG A 1 1.927 0.485 0.145 1.00 74.42 H new ATOM 0 H3 ARG A 1 0.591 -0.115 -0.713 1.00 74.42 H new ATOM 0 HA ARG A 1 3.410 -0.199 -1.552 1.00 3.30 H new ATOM 0 HB2 ARG A 1 0.858 -1.285 -2.776 1.00 42.22 H new ATOM 0 HB3 ARG A 1 2.262 -0.923 -3.761 1.00 42.22 H new ATOM 0 HG2 ARG A 1 3.267 -2.846 -3.175 1.00 31.03 H new ATOM 0 HG3 ARG A 1 3.062 -2.510 -1.468 1.00 31.03 H new ATOM 0 HD2 ARG A 1 0.833 -3.593 -3.233 1.00 51.42 H new ATOM 0 HD3 ARG A 1 1.920 -4.621 -2.321 1.00 51.42 H new ATOM 0 HE ARG A 1 0.671 -2.599 -0.637 1.00 30.31 H new ATOM 0 HH11 ARG A 1 0.232 -5.738 -2.195 1.00 12.53 H new ATOM 0 HH12 ARG A 1 -0.973 -6.280 -1.023 1.00 12.53 H new ATOM 0 HH21 ARG A 1 -0.876 -3.305 0.867 1.00 62.10 H new ATOM 0 HH22 ARG A 1 -1.598 -4.909 0.703 1.00 62.10 H new ATOM 25 N LEU A 2 2.002 2.287 -1.566 1.00 11.52 N ATOM 26 CA LEU A 2 1.770 3.648 -2.040 1.00 31.52 C ATOM 27 C LEU A 2 3.032 4.494 -1.905 1.00 71.33 C ATOM 28 O LEU A 2 2.998 5.593 -1.352 1.00 42.33 O ATOM 29 CB LEU A 2 0.624 4.293 -1.258 1.00 70.52 C ATOM 30 CG LEU A 2 0.850 4.467 0.244 1.00 65.41 C ATOM 31 CD1 LEU A 2 0.073 5.665 0.766 1.00 60.03 C ATOM 32 CD2 LEU A 2 0.453 3.203 0.993 1.00 13.22 C ATOM 0 H LEU A 2 2.074 2.200 -0.552 1.00 11.52 H new ATOM 0 HA LEU A 2 1.499 3.598 -3.095 1.00 31.52 H new ATOM 0 HB2 LEU A 2 0.422 5.273 -1.691 1.00 70.52 H new ATOM 0 HB3 LEU A 2 -0.272 3.690 -1.403 1.00 70.52 H new ATOM 0 HG LEU A 2 1.911 4.647 0.414 1.00 65.41 H new ATOM 0 HD11 LEU A 2 0.246 5.773 1.837 1.00 60.03 H new ATOM 0 HD12 LEU A 2 0.406 6.567 0.252 1.00 60.03 H new ATOM 0 HD13 LEU A 2 -0.991 5.516 0.584 1.00 60.03 H new ATOM 0 HD21 LEU A 2 0.621 3.345 2.061 1.00 13.22 H new ATOM 0 HD22 LEU A 2 -0.602 2.991 0.816 1.00 13.22 H new ATOM 0 HD23 LEU A 2 1.055 2.366 0.639 1.00 13.22 H new ATOM 44 N TYR A 3 4.143 3.975 -2.416 1.00 72.13 N ATOM 45 CA TYR A 3 5.416 4.683 -2.353 1.00 61.52 C ATOM 46 C TYR A 3 6.205 4.501 -3.647 1.00 14.44 C ATOM 47 O TYR A 3 6.570 3.384 -4.013 1.00 2.34 O ATOM 48 CB TYR A 3 6.242 4.185 -1.166 1.00 33.04 C ATOM 49 CG TYR A 3 6.347 2.679 -1.090 1.00 70.50 C ATOM 50 CD1 TYR A 3 7.235 1.983 -1.902 1.00 54.11 C ATOM 51 CD2 TYR A 3 5.558 1.950 -0.208 1.00 5.53 C ATOM 52 CE1 TYR A 3 7.334 0.607 -1.837 1.00 71.31 C ATOM 53 CE2 TYR A 3 5.652 0.574 -0.135 1.00 1.20 C ATOM 54 CZ TYR A 3 6.541 -0.093 -0.952 1.00 30.13 C ATOM 55 OH TYR A 3 6.636 -1.464 -0.883 1.00 61.23 O ATOM 0 H TYR A 3 4.188 3.067 -2.878 1.00 72.13 H new ATOM 0 HA TYR A 3 5.206 5.745 -2.222 1.00 61.52 H new ATOM 0 HB2 TYR A 3 7.245 4.608 -1.229 1.00 33.04 H new ATOM 0 HB3 TYR A 3 5.797 4.557 -0.243 1.00 33.04 H new ATOM 0 HD1 TYR A 3 7.858 2.528 -2.596 1.00 54.11 H new ATOM 0 HD2 TYR A 3 4.859 2.469 0.432 1.00 5.53 H new ATOM 0 HE1 TYR A 3 8.029 0.082 -2.476 1.00 71.31 H new ATOM 0 HE2 TYR A 3 5.033 0.023 0.558 1.00 1.20 H new ATOM 0 HH TYR A 3 6.010 -1.802 -0.209 1.00 61.23 H new ATOM 65 N ARG A 4 6.464 5.609 -4.334 1.00 55.00 N ATOM 66 CA ARG A 4 7.208 5.574 -5.587 1.00 41.10 C ATOM 67 C ARG A 4 8.691 5.320 -5.331 1.00 72.15 C ATOM 68 O ARG A 4 9.553 5.885 -6.005 1.00 14.23 O ATOM 69 CB ARG A 4 7.029 6.889 -6.348 1.00 71.12 C ATOM 70 CG ARG A 4 7.733 8.069 -5.699 1.00 51.32 C ATOM 71 CD ARG A 4 6.888 9.331 -5.773 1.00 13.22 C ATOM 72 NE ARG A 4 7.389 10.378 -4.886 1.00 54.01 N ATOM 73 CZ ARG A 4 7.188 10.387 -3.573 1.00 62.00 C ATOM 74 NH1 ARG A 4 6.501 9.410 -2.997 1.00 41.13 N ATOM 75 NH2 ARG A 4 7.676 11.374 -2.833 1.00 11.41 N ATOM 0 H ARG A 4 6.170 6.542 -4.044 1.00 55.00 H new ATOM 0 HA ARG A 4 6.815 4.756 -6.191 1.00 41.10 H new ATOM 0 HB2 ARG A 4 7.406 6.766 -7.363 1.00 71.12 H new ATOM 0 HB3 ARG A 4 5.965 7.111 -6.428 1.00 71.12 H new ATOM 0 HG2 ARG A 4 7.950 7.836 -4.657 1.00 51.32 H new ATOM 0 HG3 ARG A 4 8.689 8.240 -6.193 1.00 51.32 H new ATOM 0 HD2 ARG A 4 6.876 9.700 -6.799 1.00 13.22 H new ATOM 0 HD3 ARG A 4 5.858 9.094 -5.508 1.00 13.22 H new ATOM 0 HE ARG A 4 7.922 11.144 -5.297 1.00 54.01 H new ATOM 0 HH11 ARG A 4 6.125 8.649 -3.562 1.00 41.13 H new ATOM 0 HH12 ARG A 4 6.348 9.420 -1.989 1.00 41.13 H new ATOM 0 HH21 ARG A 4 8.206 12.127 -3.272 1.00 11.41 H new ATOM 0 HH22 ARG A 4 7.521 11.380 -1.825 1.00 11.41 H new ATOM 89 N ARG A 5 8.980 4.467 -4.354 1.00 72.44 N ATOM 90 CA ARG A 5 10.358 4.139 -4.009 1.00 13.12 C ATOM 91 C ARG A 5 11.023 3.340 -5.126 1.00 1.24 C ATOM 92 O ARG A 5 12.148 3.636 -5.528 1.00 62.04 O ATOM 93 CB ARG A 5 10.403 3.345 -2.702 1.00 63.11 C ATOM 94 CG ARG A 5 10.325 1.840 -2.901 1.00 53.10 C ATOM 95 CD ARG A 5 10.324 1.102 -1.572 1.00 25.34 C ATOM 96 NE ARG A 5 11.653 1.063 -0.967 1.00 63.51 N ATOM 97 CZ ARG A 5 12.104 1.984 -0.123 1.00 63.12 C ATOM 98 NH1 ARG A 5 11.337 3.011 0.215 1.00 75.25 N ATOM 99 NH2 ARG A 5 13.325 1.879 0.385 1.00 24.12 N ATOM 0 H ARG A 5 8.278 3.991 -3.787 1.00 72.44 H new ATOM 0 HA ARG A 5 10.906 5.072 -3.878 1.00 13.12 H new ATOM 0 HB2 ARG A 5 11.325 3.586 -2.172 1.00 63.11 H new ATOM 0 HB3 ARG A 5 9.577 3.662 -2.065 1.00 63.11 H new ATOM 0 HG2 ARG A 5 9.421 1.592 -3.457 1.00 53.10 H new ATOM 0 HG3 ARG A 5 11.171 1.507 -3.503 1.00 53.10 H new ATOM 0 HD2 ARG A 5 9.628 1.588 -0.888 1.00 25.34 H new ATOM 0 HD3 ARG A 5 9.964 0.084 -1.723 1.00 25.34 H new ATOM 0 HE ARG A 5 12.269 0.286 -1.206 1.00 63.51 H new ATOM 0 HH11 ARG A 5 10.398 3.096 -0.173 1.00 75.25 H new ATOM 0 HH12 ARG A 5 11.686 3.717 0.863 1.00 75.25 H new ATOM 0 HH21 ARG A 5 13.918 1.090 0.127 1.00 24.12 H new ATOM 0 HH22 ARG A 5 13.670 2.587 1.033 1.00 24.12 H new ATOM 113 N ARG A 6 10.320 2.327 -5.621 1.00 23.43 N ATOM 114 CA ARG A 6 10.843 1.484 -6.689 1.00 45.13 C ATOM 115 C ARG A 6 10.628 2.137 -8.051 1.00 52.25 C ATOM 116 O ARG A 6 11.584 2.440 -8.765 1.00 5.43 O ATOM 117 CB ARG A 6 10.173 0.110 -6.659 1.00 35.41 C ATOM 118 CG ARG A 6 10.480 -0.691 -5.404 1.00 2.42 C ATOM 119 CD ARG A 6 11.911 -1.205 -5.408 1.00 22.10 C ATOM 120 NE ARG A 6 12.014 -2.540 -4.825 1.00 65.21 N ATOM 121 CZ ARG A 6 11.668 -3.651 -5.466 1.00 55.31 C ATOM 122 NH1 ARG A 6 11.198 -3.586 -6.704 1.00 73.32 N ATOM 123 NH2 ARG A 6 11.791 -4.829 -4.869 1.00 33.14 N ATOM 0 H ARG A 6 9.387 2.070 -5.300 1.00 23.43 H new ATOM 0 HA ARG A 6 11.914 1.361 -6.529 1.00 45.13 H new ATOM 0 HB2 ARG A 6 9.094 0.240 -6.742 1.00 35.41 H new ATOM 0 HB3 ARG A 6 10.494 -0.460 -7.531 1.00 35.41 H new ATOM 0 HG2 ARG A 6 10.319 -0.068 -4.525 1.00 2.42 H new ATOM 0 HG3 ARG A 6 9.790 -1.532 -5.330 1.00 2.42 H new ATOM 0 HD2 ARG A 6 12.286 -1.226 -6.431 1.00 22.10 H new ATOM 0 HD3 ARG A 6 12.545 -0.516 -4.850 1.00 22.10 H new ATOM 0 HE ARG A 6 12.371 -2.624 -3.873 1.00 65.21 H new ATOM 0 HH11 ARG A 6 11.102 -2.682 -7.166 1.00 73.32 H new ATOM 0 HH12 ARG A 6 10.933 -4.440 -7.194 1.00 73.32 H new ATOM 0 HH21 ARG A 6 12.152 -4.883 -3.916 1.00 33.14 H new ATOM 0 HH22 ARG A 6 11.525 -5.681 -5.362 1.00 33.14 H new ATOM 137 N PHE A 7 9.365 2.350 -8.406 1.00 40.44 N ATOM 138 CA PHE A 7 9.023 2.966 -9.683 1.00 64.15 C ATOM 139 C PHE A 7 7.941 4.026 -9.504 1.00 11.22 C ATOM 140 O PHE A 7 8.227 5.223 -9.479 1.00 54.43 O ATOM 141 CB PHE A 7 8.551 1.902 -10.676 1.00 61.24 C ATOM 142 CG PHE A 7 7.416 1.064 -10.162 1.00 32.30 C ATOM 143 CD1 PHE A 7 7.481 0.480 -8.907 1.00 5.11 C ATOM 144 CD2 PHE A 7 6.283 0.860 -10.933 1.00 71.20 C ATOM 145 CE1 PHE A 7 6.439 -0.292 -8.432 1.00 35.23 C ATOM 146 CE2 PHE A 7 5.237 0.089 -10.463 1.00 35.32 C ATOM 147 CZ PHE A 7 5.314 -0.487 -9.210 1.00 22.21 C ATOM 0 H PHE A 7 8.562 2.105 -7.827 1.00 40.44 H new ATOM 0 HA PHE A 7 9.918 3.449 -10.076 1.00 64.15 H new ATOM 0 HB2 PHE A 7 8.242 2.391 -11.600 1.00 61.24 H new ATOM 0 HB3 PHE A 7 9.389 1.251 -10.924 1.00 61.24 H new ATOM 0 HD1 PHE A 7 8.357 0.630 -8.293 1.00 5.11 H new ATOM 0 HD2 PHE A 7 6.217 1.309 -11.913 1.00 71.20 H new ATOM 0 HE1 PHE A 7 6.504 -0.743 -7.453 1.00 35.23 H new ATOM 0 HE2 PHE A 7 4.360 -0.063 -11.075 1.00 35.32 H new ATOM 0 HZ PHE A 7 4.497 -1.088 -8.839 1.00 22.21 H new ATOM 157 N VAL A 8 6.696 3.577 -9.379 1.00 51.21 N ATOM 158 CA VAL A 8 5.570 4.486 -9.201 1.00 73.12 C ATOM 159 C VAL A 8 4.674 4.033 -8.054 1.00 73.31 C ATOM 160 O VAL A 8 3.608 4.603 -7.822 1.00 75.32 O ATOM 161 CB VAL A 8 4.726 4.593 -10.486 1.00 23.54 C ATOM 162 CG1 VAL A 8 5.393 3.839 -11.627 1.00 10.25 C ATOM 163 CG2 VAL A 8 3.318 4.071 -10.242 1.00 40.15 C ATOM 0 H VAL A 8 6.442 2.589 -9.398 1.00 51.21 H new ATOM 0 HA VAL A 8 5.988 5.465 -8.967 1.00 73.12 H new ATOM 0 HB VAL A 8 4.656 5.643 -10.769 1.00 23.54 H new ATOM 0 HG11 VAL A 8 4.783 3.926 -12.526 1.00 10.25 H new ATOM 0 HG12 VAL A 8 6.379 4.263 -11.816 1.00 10.25 H new ATOM 0 HG13 VAL A 8 5.495 2.788 -11.358 1.00 10.25 H new ATOM 0 HG21 VAL A 8 2.735 4.154 -11.159 1.00 40.15 H new ATOM 0 HG22 VAL A 8 3.365 3.026 -9.935 1.00 40.15 H new ATOM 0 HG23 VAL A 8 2.843 4.659 -9.456 1.00 40.15 H new ATOM 173 N VAL A 9 5.114 3.003 -7.338 1.00 10.02 N ATOM 174 CA VAL A 9 4.353 2.473 -6.213 1.00 11.33 C ATOM 175 C VAL A 9 3.802 3.598 -5.344 1.00 15.21 C ATOM 176 O VAL A 9 3.060 3.356 -4.392 1.00 63.44 O ATOM 177 CB VAL A 9 5.215 1.542 -5.341 1.00 23.43 C ATOM 178 CG1 VAL A 9 4.730 0.104 -5.452 1.00 55.53 C ATOM 179 CG2 VAL A 9 6.681 1.650 -5.734 1.00 72.21 C ATOM 0 H VAL A 9 5.994 2.519 -7.517 1.00 10.02 H new ATOM 0 HA VAL A 9 3.525 1.902 -6.632 1.00 11.33 H new ATOM 0 HB VAL A 9 5.117 1.854 -4.301 1.00 23.43 H new ATOM 0 HG11 VAL A 9 5.352 -0.539 -4.829 1.00 55.53 H new ATOM 0 HG12 VAL A 9 3.694 0.042 -5.117 1.00 55.53 H new ATOM 0 HG13 VAL A 9 4.796 -0.223 -6.490 1.00 55.53 H new ATOM 0 HG21 VAL A 9 7.276 0.985 -5.107 1.00 72.21 H new ATOM 0 HG22 VAL A 9 6.799 1.365 -6.780 1.00 72.21 H new ATOM 0 HG23 VAL A 9 7.020 2.677 -5.597 1.00 72.21 H new ATOM 189 N GLY A 10 4.169 4.832 -5.679 1.00 34.43 N ATOM 190 CA GLY A 10 3.701 5.977 -4.919 1.00 63.53 C ATOM 191 C GLY A 10 2.260 5.828 -4.474 1.00 72.05 C ATOM 192 O GLY A 10 1.848 6.415 -3.474 1.00 4.14 O ATOM 0 H GLY A 10 4.782 5.059 -6.462 1.00 34.43 H new ATOM 0 HA2 GLY A 10 4.336 6.112 -4.044 1.00 63.53 H new ATOM 0 HA3 GLY A 10 3.799 6.877 -5.526 1.00 63.53 H new ATOM 196 N ARG A 11 1.490 5.042 -5.220 1.00 50.34 N ATOM 197 CA ARG A 11 0.085 4.821 -4.899 1.00 3.01 C ATOM 198 C ARG A 11 -0.223 3.329 -4.808 1.00 11.41 C ATOM 199 O ARG A 11 -1.230 2.928 -4.223 1.00 44.33 O ATOM 200 CB ARG A 11 -0.810 5.475 -5.953 1.00 33.51 C ATOM 201 CG ARG A 11 -0.062 5.909 -7.203 1.00 15.33 C ATOM 202 CD ARG A 11 -0.959 5.868 -8.431 1.00 5.13 C ATOM 203 NE ARG A 11 -1.539 4.545 -8.641 1.00 21.54 N ATOM 204 CZ ARG A 11 -2.543 4.307 -9.478 1.00 24.55 C ATOM 205 NH1 ARG A 11 -3.074 5.298 -10.179 1.00 71.24 N ATOM 206 NH2 ARG A 11 -3.016 3.075 -9.614 1.00 73.40 N ATOM 0 H ARG A 11 1.816 4.548 -6.051 1.00 50.34 H new ATOM 0 HA ARG A 11 -0.117 5.276 -3.929 1.00 3.01 H new ATOM 0 HB2 ARG A 11 -1.596 4.775 -6.235 1.00 33.51 H new ATOM 0 HB3 ARG A 11 -1.300 6.344 -5.513 1.00 33.51 H new ATOM 0 HG2 ARG A 11 0.323 6.919 -7.066 1.00 15.33 H new ATOM 0 HG3 ARG A 11 0.799 5.258 -7.358 1.00 15.33 H new ATOM 0 HD2 ARG A 11 -1.758 6.601 -8.321 1.00 5.13 H new ATOM 0 HD3 ARG A 11 -0.383 6.155 -9.311 1.00 5.13 H new ATOM 0 HE ARG A 11 -1.152 3.760 -8.116 1.00 21.54 H new ATOM 0 HH11 ARG A 11 -2.712 6.246 -10.077 1.00 71.24 H new ATOM 0 HH12 ARG A 11 -3.845 5.113 -10.821 1.00 71.24 H new ATOM 0 HH21 ARG A 11 -2.609 2.310 -9.076 1.00 73.40 H new ATOM 0 HH22 ARG A 11 -3.787 2.893 -10.257 1.00 73.40 H new