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+ 153:sc= 0 (180deg=-0.161) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.813 -0.129 -0.096 1.00 42.43 N ATOM 2 CA ARG A 1 2.542 -0.035 -1.356 1.00 13.34 C ATOM 3 C ARG A 1 2.213 1.268 -2.078 1.00 51.42 C ATOM 4 O ARG A 1 2.103 1.300 -3.305 1.00 2.23 O ATOM 5 CB ARG A 1 2.206 -1.227 -2.254 1.00 2.14 C ATOM 6 CG ARG A 1 2.941 -2.502 -1.873 1.00 43.22 C ATOM 7 CD ARG A 1 2.353 -3.715 -2.576 1.00 34.10 C ATOM 8 NE ARG A 1 1.664 -4.606 -1.646 1.00 1.22 N ATOM 9 CZ ARG A 1 0.823 -5.560 -2.028 1.00 55.24 C ATOM 10 NH1 ARG A 1 0.567 -5.746 -3.316 1.00 43.10 N ATOM 11 NH2 ARG A 1 0.235 -6.330 -1.122 1.00 73.30 N ATOM 0 H1 ARG A 1 1.671 -1.130 0.149 1.00 42.43 H new ATOM 0 H2 ARG A 1 2.359 0.337 0.656 1.00 42.43 H new ATOM 0 H3 ARG A 1 0.889 0.338 -0.194 1.00 42.43 H new ATOM 0 HA ARG A 1 3.609 -0.047 -1.132 1.00 13.34 H new ATOM 0 HB2 ARG A 1 1.132 -1.411 -2.213 1.00 2.14 H new ATOM 0 HB3 ARG A 1 2.447 -0.973 -3.286 1.00 2.14 H new ATOM 0 HG2 ARG A 1 3.996 -2.406 -2.131 1.00 43.22 H new ATOM 0 HG3 ARG A 1 2.889 -2.645 -0.794 1.00 43.22 H new ATOM 0 HD2 ARG A 1 1.656 -3.385 -3.346 1.00 34.10 H new ATOM 0 HD3 ARG A 1 3.149 -4.263 -3.081 1.00 34.10 H new ATOM 0 HE ARG A 1 1.839 -4.489 -0.648 1.00 1.22 H new ATOM 0 HH11 ARG A 1 1.017 -5.156 -4.016 1.00 43.10 H new ATOM 0 HH12 ARG A 1 -0.079 -6.480 -3.607 1.00 43.10 H new ATOM 0 HH21 ARG A 1 0.429 -6.190 -0.130 1.00 73.30 H new ATOM 0 HH22 ARG A 1 -0.411 -7.062 -1.417 1.00 73.30 H new ATOM 25 N LEU A 2 2.056 2.341 -1.310 1.00 41.14 N ATOM 26 CA LEU A 2 1.739 3.648 -1.877 1.00 21.43 C ATOM 27 C LEU A 2 2.948 4.576 -1.814 1.00 72.13 C ATOM 28 O LEU A 2 2.851 5.707 -1.337 1.00 31.44 O ATOM 29 CB LEU A 2 0.560 4.276 -1.132 1.00 21.13 C ATOM 30 CG LEU A 2 0.502 4.015 0.374 1.00 74.22 C ATOM 31 CD1 LEU A 2 1.798 4.448 1.041 1.00 35.25 C ATOM 32 CD2 LEU A 2 -0.687 4.735 0.994 1.00 3.12 C ATOM 0 H LEU A 2 2.143 2.332 -0.294 1.00 41.14 H new ATOM 0 HA LEU A 2 1.466 3.507 -2.923 1.00 21.43 H new ATOM 0 HB2 LEU A 2 0.587 5.354 -1.293 1.00 21.13 H new ATOM 0 HB3 LEU A 2 -0.364 3.910 -1.580 1.00 21.13 H new ATOM 0 HG LEU A 2 0.376 2.944 0.534 1.00 74.22 H new ATOM 0 HD11 LEU A 2 1.738 4.255 2.112 1.00 35.25 H new ATOM 0 HD12 LEU A 2 2.631 3.887 0.617 1.00 35.25 H new ATOM 0 HD13 LEU A 2 1.955 5.513 0.873 1.00 35.25 H new ATOM 0 HD21 LEU A 2 -0.713 4.538 2.066 1.00 3.12 H new ATOM 0 HD22 LEU A 2 -0.592 5.807 0.824 1.00 3.12 H new ATOM 0 HD23 LEU A 2 -1.609 4.376 0.537 1.00 3.12 H new ATOM 44 N TYR A 3 4.085 4.092 -2.302 1.00 33.24 N ATOM 45 CA TYR A 3 5.313 4.878 -2.301 1.00 73.11 C ATOM 46 C TYR A 3 6.085 4.683 -3.603 1.00 13.35 C ATOM 47 O TYR A 3 6.548 3.583 -3.904 1.00 2.32 O ATOM 48 CB TYR A 3 6.191 4.489 -1.111 1.00 3.31 C ATOM 49 CG TYR A 3 6.480 3.007 -1.029 1.00 54.24 C ATOM 50 CD1 TYR A 3 7.472 2.428 -1.811 1.00 11.33 C ATOM 51 CD2 TYR A 3 5.760 2.186 -0.170 1.00 71.01 C ATOM 52 CE1 TYR A 3 7.738 1.075 -1.740 1.00 30.31 C ATOM 53 CE2 TYR A 3 6.020 0.831 -0.092 1.00 1.43 C ATOM 54 CZ TYR A 3 7.010 0.280 -0.879 1.00 13.51 C ATOM 55 OH TYR A 3 7.273 -1.068 -0.804 1.00 73.25 O ATOM 0 H TYR A 3 4.182 3.159 -2.703 1.00 33.24 H new ATOM 0 HA TYR A 3 5.041 5.930 -2.215 1.00 73.11 H new ATOM 0 HB2 TYR A 3 7.134 5.031 -1.174 1.00 3.31 H new ATOM 0 HB3 TYR A 3 5.702 4.806 -0.190 1.00 3.31 H new ATOM 0 HD1 TYR A 3 8.045 3.047 -2.486 1.00 11.33 H new ATOM 0 HD2 TYR A 3 4.984 2.614 0.447 1.00 71.01 H new ATOM 0 HE1 TYR A 3 8.512 0.641 -2.355 1.00 30.31 H new ATOM 0 HE2 TYR A 3 5.451 0.207 0.581 1.00 1.43 H new ATOM 0 HH TYR A 3 6.673 -1.482 -0.149 1.00 73.25 H new ATOM 65 N ARG A 4 6.219 5.760 -4.370 1.00 11.12 N ATOM 66 CA ARG A 4 6.934 5.709 -5.639 1.00 51.23 C ATOM 67 C ARG A 4 8.442 5.657 -5.412 1.00 71.53 C ATOM 68 O ARG A 4 9.206 6.349 -6.086 1.00 35.33 O ATOM 69 CB ARG A 4 6.579 6.924 -6.498 1.00 51.40 C ATOM 70 CG ARG A 4 7.063 8.243 -5.918 1.00 24.15 C ATOM 71 CD ARG A 4 5.937 9.261 -5.831 1.00 42.14 C ATOM 72 NE ARG A 4 6.361 10.491 -5.167 1.00 71.04 N ATOM 73 CZ ARG A 4 6.626 10.571 -3.868 1.00 52.02 C ATOM 74 NH1 ARG A 4 6.512 9.498 -3.098 1.00 13.13 N ATOM 75 NH2 ARG A 4 7.006 11.726 -3.337 1.00 42.13 N ATOM 0 H ARG A 4 5.842 6.678 -4.135 1.00 11.12 H new ATOM 0 HA ARG A 4 6.631 4.802 -6.162 1.00 51.23 H new ATOM 0 HB2 ARG A 4 7.009 6.794 -7.491 1.00 51.40 H new ATOM 0 HB3 ARG A 4 5.497 6.967 -6.622 1.00 51.40 H new ATOM 0 HG2 ARG A 4 7.479 8.074 -4.925 1.00 24.15 H new ATOM 0 HG3 ARG A 4 7.867 8.641 -6.537 1.00 24.15 H new ATOM 0 HD2 ARG A 4 5.581 9.495 -6.834 1.00 42.14 H new ATOM 0 HD3 ARG A 4 5.097 8.827 -5.288 1.00 42.14 H new ATOM 0 HE ARG A 4 6.459 11.335 -5.732 1.00 71.04 H new ATOM 0 HH11 ARG A 4 6.220 8.608 -3.503 1.00 13.13 H new ATOM 0 HH12 ARG A 4 6.716 9.562 -2.101 1.00 13.13 H new ATOM 0 HH21 ARG A 4 7.095 12.554 -3.927 1.00 42.13 H new ATOM 0 HH22 ARG A 4 7.209 11.786 -2.339 1.00 42.13 H new ATOM 89 N ARG A 5 8.863 4.832 -4.459 1.00 61.53 N ATOM 90 CA ARG A 5 10.279 4.690 -4.142 1.00 61.02 C ATOM 91 C ARG A 5 10.996 3.870 -5.211 1.00 43.41 C ATOM 92 O ARG A 5 12.064 4.254 -5.689 1.00 51.11 O ATOM 93 CB ARG A 5 10.454 4.028 -2.774 1.00 74.12 C ATOM 94 CG ARG A 5 10.515 2.510 -2.835 1.00 44.45 C ATOM 95 CD ARG A 5 10.650 1.902 -1.448 1.00 72.13 C ATOM 96 NE ARG A 5 12.013 2.004 -0.936 1.00 4.14 N ATOM 97 CZ ARG A 5 12.388 1.545 0.253 1.00 31.52 C ATOM 98 NH1 ARG A 5 11.506 0.954 1.047 1.00 34.03 N ATOM 99 NH2 ARG A 5 13.648 1.675 0.649 1.00 34.24 N ATOM 0 H ARG A 5 8.244 4.252 -3.893 1.00 61.53 H new ATOM 0 HA ARG A 5 10.721 5.686 -4.115 1.00 61.02 H new ATOM 0 HB2 ARG A 5 11.368 4.402 -2.313 1.00 74.12 H new ATOM 0 HB3 ARG A 5 9.628 4.324 -2.128 1.00 74.12 H new ATOM 0 HG2 ARG A 5 9.614 2.128 -3.315 1.00 44.45 H new ATOM 0 HG3 ARG A 5 11.360 2.203 -3.452 1.00 44.45 H new ATOM 0 HD2 ARG A 5 9.967 2.405 -0.764 1.00 72.13 H new ATOM 0 HD3 ARG A 5 10.353 0.854 -1.481 1.00 72.13 H new ATOM 0 HE ARG A 5 12.716 2.452 -1.523 1.00 4.14 H new ATOM 0 HH11 ARG A 5 10.537 0.851 0.745 1.00 34.03 H new ATOM 0 HH12 ARG A 5 11.796 0.602 1.959 1.00 34.03 H new ATOM 0 HH21 ARG A 5 14.330 2.128 0.040 1.00 34.24 H new ATOM 0 HH22 ARG A 5 13.935 1.322 1.562 1.00 34.24 H new ATOM 113 N ARG A 6 10.402 2.740 -5.581 1.00 3.45 N ATOM 114 CA ARG A 6 10.985 1.866 -6.591 1.00 61.01 C ATOM 115 C ARG A 6 10.651 2.360 -7.996 1.00 33.14 C ATOM 116 O ARG A 6 11.543 2.668 -8.786 1.00 3.35 O ATOM 117 CB ARG A 6 10.480 0.433 -6.409 1.00 43.40 C ATOM 118 CG ARG A 6 10.139 0.086 -4.969 1.00 45.11 C ATOM 119 CD ARG A 6 10.010 -1.416 -4.774 1.00 72.41 C ATOM 120 NE ARG A 6 9.259 -2.046 -5.857 1.00 62.12 N ATOM 121 CZ ARG A 6 9.285 -3.350 -6.108 1.00 64.30 C ATOM 122 NH1 ARG A 6 10.020 -4.159 -5.357 1.00 3.42 N ATOM 123 NH2 ARG A 6 8.575 -3.848 -7.112 1.00 31.41 N ATOM 0 H ARG A 6 9.517 2.409 -5.196 1.00 3.45 H new ATOM 0 HA ARG A 6 12.068 1.881 -6.467 1.00 61.01 H new ATOM 0 HB2 ARG A 6 9.595 0.287 -7.028 1.00 43.40 H new ATOM 0 HB3 ARG A 6 11.240 -0.260 -6.771 1.00 43.40 H new ATOM 0 HG2 ARG A 6 10.913 0.475 -4.307 1.00 45.11 H new ATOM 0 HG3 ARG A 6 9.205 0.572 -4.688 1.00 45.11 H new ATOM 0 HD2 ARG A 6 11.003 -1.861 -4.715 1.00 72.41 H new ATOM 0 HD3 ARG A 6 9.514 -1.617 -3.824 1.00 72.41 H new ATOM 0 HE ARG A 6 8.683 -1.452 -6.453 1.00 62.12 H new ATOM 0 HH11 ARG A 6 10.567 -3.780 -4.584 1.00 3.42 H new ATOM 0 HH12 ARG A 6 10.038 -5.160 -5.552 1.00 3.42 H new ATOM 0 HH21 ARG A 6 8.008 -3.229 -7.692 1.00 31.41 H new ATOM 0 HH22 ARG A 6 8.596 -4.850 -7.304 1.00 31.41 H new ATOM 137 N PHE A 7 9.359 2.432 -8.300 1.00 61.20 N ATOM 138 CA PHE A 7 8.906 2.887 -9.610 1.00 24.55 C ATOM 139 C PHE A 7 7.760 3.884 -9.472 1.00 41.34 C ATOM 140 O PHE A 7 7.963 5.096 -9.554 1.00 25.24 O ATOM 141 CB PHE A 7 8.462 1.695 -10.461 1.00 13.51 C ATOM 142 CG PHE A 7 7.364 0.886 -9.832 1.00 71.12 C ATOM 143 CD1 PHE A 7 7.462 0.465 -8.516 1.00 3.02 C ATOM 144 CD2 PHE A 7 6.234 0.545 -10.558 1.00 12.21 C ATOM 145 CE1 PHE A 7 6.454 -0.280 -7.934 1.00 54.20 C ATOM 146 CE2 PHE A 7 5.222 -0.199 -9.981 1.00 51.04 C ATOM 147 CZ PHE A 7 5.332 -0.613 -8.668 1.00 64.13 C ATOM 0 H PHE A 7 8.608 2.181 -7.657 1.00 61.20 H new ATOM 0 HA PHE A 7 9.740 3.386 -10.103 1.00 24.55 H new ATOM 0 HB2 PHE A 7 8.125 2.057 -11.432 1.00 13.51 H new ATOM 0 HB3 PHE A 7 9.321 1.048 -10.643 1.00 13.51 H new ATOM 0 HD1 PHE A 7 8.337 0.722 -7.938 1.00 3.02 H new ATOM 0 HD2 PHE A 7 6.143 0.864 -11.586 1.00 12.21 H new ATOM 0 HE1 PHE A 7 6.543 -0.601 -6.907 1.00 54.20 H new ATOM 0 HE2 PHE A 7 4.345 -0.457 -10.557 1.00 51.04 H new ATOM 0 HZ PHE A 7 4.543 -1.196 -8.216 1.00 64.13 H new ATOM 157 N VAL A 8 6.554 3.366 -9.265 1.00 31.13 N ATOM 158 CA VAL A 8 5.374 4.210 -9.116 1.00 23.23 C ATOM 159 C VAL A 8 4.535 3.775 -7.920 1.00 33.31 C ATOM 160 O VAL A 8 3.428 4.272 -7.710 1.00 44.33 O ATOM 161 CB VAL A 8 4.499 4.179 -10.382 1.00 54.03 C ATOM 162 CG1 VAL A 8 5.172 3.367 -11.478 1.00 4.20 C ATOM 163 CG2 VAL A 8 3.121 3.619 -10.063 1.00 54.13 C ATOM 0 H VAL A 8 6.368 2.365 -9.197 1.00 31.13 H new ATOM 0 HA VAL A 8 5.730 5.227 -8.955 1.00 23.23 H new ATOM 0 HB VAL A 8 4.377 5.200 -10.743 1.00 54.03 H new ATOM 0 HG11 VAL A 8 4.538 3.357 -12.365 1.00 4.20 H new ATOM 0 HG12 VAL A 8 6.134 3.816 -11.725 1.00 4.20 H new ATOM 0 HG13 VAL A 8 5.327 2.345 -11.131 1.00 4.20 H new ATOM 0 HG21 VAL A 8 2.516 3.604 -10.969 1.00 54.13 H new ATOM 0 HG22 VAL A 8 3.221 2.605 -9.677 1.00 54.13 H new ATOM 0 HG23 VAL A 8 2.638 4.246 -9.314 1.00 54.13 H new ATOM 173 N VAL A 9 5.068 2.842 -7.137 1.00 4.41 N ATOM 174 CA VAL A 9 4.369 2.341 -5.960 1.00 62.50 C ATOM 175 C VAL A 9 3.729 3.479 -5.174 1.00 4.23 C ATOM 176 O VAL A 9 3.004 3.249 -4.207 1.00 5.33 O ATOM 177 CB VAL A 9 5.320 1.561 -5.032 1.00 41.31 C ATOM 178 CG1 VAL A 9 4.973 0.080 -5.033 1.00 51.43 C ATOM 179 CG2 VAL A 9 6.767 1.779 -5.449 1.00 31.44 C ATOM 0 H VAL A 9 5.982 2.418 -7.297 1.00 4.41 H new ATOM 0 HA VAL A 9 3.590 1.668 -6.318 1.00 62.50 H new ATOM 0 HB VAL A 9 5.198 1.936 -4.016 1.00 41.31 H new ATOM 0 HG11 VAL A 9 5.656 -0.454 -4.372 1.00 51.43 H new ATOM 0 HG12 VAL A 9 3.949 -0.054 -4.683 1.00 51.43 H new ATOM 0 HG13 VAL A 9 5.065 -0.315 -6.045 1.00 51.43 H new ATOM 0 HG21 VAL A 9 7.426 1.221 -4.783 1.00 31.44 H new ATOM 0 HG22 VAL A 9 6.907 1.432 -6.473 1.00 31.44 H new ATOM 0 HG23 VAL A 9 7.007 2.841 -5.390 1.00 31.44 H new ATOM 189 N GLY A 10 4.003 4.710 -5.596 1.00 73.15 N ATOM 190 CA GLY A 10 3.446 5.867 -4.921 1.00 14.22 C ATOM 191 C GLY A 10 2.022 5.636 -4.454 1.00 1.31 C ATOM 192 O GLY A 10 1.566 6.262 -3.497 1.00 5.33 O ATOM 0 H GLY A 10 4.601 4.926 -6.394 1.00 73.15 H new ATOM 0 HA2 GLY A 10 4.070 6.119 -4.063 1.00 14.22 H new ATOM 0 HA3 GLY A 10 3.470 6.723 -5.595 1.00 14.22 H new ATOM 196 N ARG A 11 1.317 4.736 -5.132 1.00 2.51 N ATOM 197 CA ARG A 11 -0.064 4.427 -4.783 1.00 31.03 C ATOM 198 C ARG A 11 -0.251 2.926 -4.584 1.00 32.33 C ATOM 199 O ARG A 11 -0.200 2.152 -5.540 1.00 24.23 O ATOM 200 CB ARG A 11 -1.013 4.930 -5.872 1.00 61.01 C ATOM 201 CG ARG A 11 -0.384 4.973 -7.255 1.00 51.12 C ATOM 202 CD ARG A 11 -1.075 5.990 -8.150 1.00 75.31 C ATOM 203 NE ARG A 11 -1.630 5.373 -9.352 1.00 40.23 N ATOM 204 CZ ARG A 11 -0.910 5.093 -10.433 1.00 75.12 C ATOM 205 NH1 ARG A 11 0.385 5.372 -10.462 1.00 3.22 N ATOM 206 NH2 ARG A 11 -1.487 4.531 -11.488 1.00 40.42 N ATOM 0 H ARG A 11 1.680 4.208 -5.926 1.00 2.51 H new ATOM 0 HA ARG A 11 -0.297 4.933 -3.846 1.00 31.03 H new ATOM 0 HB2 ARG A 11 -1.892 4.286 -5.902 1.00 61.01 H new ATOM 0 HB3 ARG A 11 -1.358 5.929 -5.608 1.00 61.01 H new ATOM 0 HG2 ARG A 11 0.673 5.223 -7.167 1.00 51.12 H new ATOM 0 HG3 ARG A 11 -0.441 3.985 -7.713 1.00 51.12 H new ATOM 0 HD2 ARG A 11 -1.873 6.480 -7.593 1.00 75.31 H new ATOM 0 HD3 ARG A 11 -0.363 6.765 -8.436 1.00 75.31 H new ATOM 0 HE ARG A 11 -2.624 5.145 -9.362 1.00 40.23 H new ATOM 0 HH11 ARG A 11 0.832 5.803 -9.653 1.00 3.22 H new ATOM 0 HH12 ARG A 11 0.935 5.156 -11.293 1.00 3.22 H new ATOM 0 HH21 ARG A 11 -2.483 4.314 -11.469 1.00 40.42 H new ATOM 0 HH22 ARG A 11 -0.934 4.316 -12.318 1.00 40.42 H new TER 220 ARG A 11