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+ 164:sc= -0.0583 (180deg=-0.507) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.926 -0.396 -0.054 1.00 53.23 N ATOM 2 CA ARG A 1 2.645 -0.266 -1.316 1.00 15.40 C ATOM 3 C ARG A 1 2.285 1.043 -2.014 1.00 74.53 C ATOM 4 O ARG A 1 2.169 1.093 -3.240 1.00 4.44 O ATOM 5 CB ARG A 1 2.328 -1.449 -2.232 1.00 61.12 C ATOM 6 CG ARG A 1 0.866 -1.529 -2.642 1.00 5.53 C ATOM 7 CD ARG A 1 0.555 -2.842 -3.342 1.00 13.12 C ATOM 8 NE ARG A 1 -0.125 -3.785 -2.458 1.00 73.23 N ATOM 9 CZ ARG A 1 -0.552 -4.981 -2.849 1.00 21.24 C ATOM 10 NH1 ARG A 1 -0.369 -5.378 -4.101 1.00 12.35 N ATOM 11 NH2 ARG A 1 -1.162 -5.783 -1.986 1.00 32.43 N ATOM 0 H1 ARG A 1 1.967 -1.384 0.269 1.00 53.23 H new ATOM 0 H2 ARG A 1 2.364 0.220 0.660 1.00 53.23 H new ATOM 0 H3 ARG A 1 0.933 -0.117 -0.190 1.00 53.23 H new ATOM 0 HA ARG A 1 3.713 -0.260 -1.098 1.00 15.40 H new ATOM 0 HB2 ARG A 1 2.944 -1.379 -3.128 1.00 61.12 H new ATOM 0 HB3 ARG A 1 2.606 -2.374 -1.726 1.00 61.12 H new ATOM 0 HG2 ARG A 1 0.234 -1.427 -1.760 1.00 5.53 H new ATOM 0 HG3 ARG A 1 0.627 -0.697 -3.304 1.00 5.53 H new ATOM 0 HD2 ARG A 1 -0.069 -2.649 -4.215 1.00 13.12 H new ATOM 0 HD3 ARG A 1 1.481 -3.288 -3.704 1.00 13.12 H new ATOM 0 HE ARG A 1 -0.281 -3.511 -1.488 1.00 73.23 H new ATOM 0 HH11 ARG A 1 0.101 -4.765 -4.767 1.00 12.35 H new ATOM 0 HH12 ARG A 1 -0.698 -6.297 -4.398 1.00 12.35 H new ATOM 0 HH21 ARG A 1 -1.303 -5.482 -1.022 1.00 32.43 H new ATOM 0 HH22 ARG A 1 -1.490 -6.701 -2.287 1.00 32.43 H new ATOM 25 N LEU A 2 2.108 2.098 -1.227 1.00 72.12 N ATOM 26 CA LEU A 2 1.760 3.407 -1.769 1.00 63.03 C ATOM 27 C LEU A 2 2.950 4.359 -1.698 1.00 12.11 C ATOM 28 O LEU A 2 2.831 5.482 -1.207 1.00 33.24 O ATOM 29 CB LEU A 2 0.573 3.998 -1.007 1.00 21.21 C ATOM 30 CG LEU A 2 0.800 4.273 0.480 1.00 41.20 C ATOM 31 CD1 LEU A 2 -0.068 5.431 0.947 1.00 1.20 C ATOM 32 CD2 LEU A 2 0.516 3.025 1.303 1.00 13.20 C ATOM 0 H LEU A 2 2.200 2.073 -0.211 1.00 72.12 H new ATOM 0 HA LEU A 2 1.483 3.278 -2.815 1.00 63.03 H new ATOM 0 HB2 LEU A 2 0.286 4.933 -1.489 1.00 21.21 H new ATOM 0 HB3 LEU A 2 -0.272 3.316 -1.105 1.00 21.21 H new ATOM 0 HG LEU A 2 1.845 4.548 0.624 1.00 41.20 H new ATOM 0 HD11 LEU A 2 0.107 5.612 2.008 1.00 1.20 H new ATOM 0 HD12 LEU A 2 0.184 6.327 0.379 1.00 1.20 H new ATOM 0 HD13 LEU A 2 -1.118 5.185 0.789 1.00 1.20 H new ATOM 0 HD21 LEU A 2 0.683 3.240 2.359 1.00 13.20 H new ATOM 0 HD22 LEU A 2 -0.519 2.719 1.154 1.00 13.20 H new ATOM 0 HD23 LEU A 2 1.181 2.221 0.987 1.00 13.20 H new ATOM 44 N TYR A 3 4.095 3.904 -2.193 1.00 4.20 N ATOM 45 CA TYR A 3 5.307 4.715 -2.185 1.00 50.43 C ATOM 46 C TYR A 3 6.095 4.529 -3.478 1.00 43.41 C ATOM 47 O TYR A 3 6.549 3.428 -3.789 1.00 21.14 O ATOM 48 CB TYR A 3 6.182 4.351 -0.985 1.00 11.45 C ATOM 49 CG TYR A 3 6.412 2.865 -0.832 1.00 24.13 C ATOM 50 CD1 TYR A 3 7.348 2.203 -1.617 1.00 63.01 C ATOM 51 CD2 TYR A 3 5.694 2.122 0.097 1.00 40.20 C ATOM 52 CE1 TYR A 3 7.562 0.845 -1.482 1.00 30.23 C ATOM 53 CE2 TYR A 3 5.902 0.764 0.240 1.00 1.13 C ATOM 54 CZ TYR A 3 6.837 0.130 -0.551 1.00 72.13 C ATOM 55 OH TYR A 3 7.046 -1.223 -0.413 1.00 20.05 O ATOM 0 H TYR A 3 4.210 2.978 -2.605 1.00 4.20 H new ATOM 0 HA TYR A 3 5.013 5.762 -2.107 1.00 50.43 H new ATOM 0 HB2 TYR A 3 7.146 4.851 -1.084 1.00 11.45 H new ATOM 0 HB3 TYR A 3 5.716 4.733 -0.077 1.00 11.45 H new ATOM 0 HD1 TYR A 3 7.918 2.760 -2.346 1.00 63.01 H new ATOM 0 HD2 TYR A 3 4.961 2.615 0.718 1.00 40.20 H new ATOM 0 HE1 TYR A 3 8.292 0.346 -2.102 1.00 30.23 H new ATOM 0 HE2 TYR A 3 5.335 0.202 0.967 1.00 1.13 H new ATOM 0 HH TYR A 3 6.456 -1.575 0.286 1.00 20.05 H new ATOM 65 N ARG A 4 6.254 5.615 -4.228 1.00 4.22 N ATOM 66 CA ARG A 4 6.987 5.573 -5.487 1.00 41.35 C ATOM 67 C ARG A 4 8.488 5.456 -5.240 1.00 2.43 C ATOM 68 O ARG A 4 9.294 6.054 -5.954 1.00 34.21 O ATOM 69 CB ARG A 4 6.692 6.825 -6.316 1.00 1.45 C ATOM 70 CG ARG A 4 7.301 8.094 -5.740 1.00 61.52 C ATOM 71 CD ARG A 4 6.280 9.218 -5.667 1.00 2.14 C ATOM 72 NE ARG A 4 6.834 10.421 -5.050 1.00 30.40 N ATOM 73 CZ ARG A 4 7.713 11.216 -5.649 1.00 63.44 C ATOM 74 NH1 ARG A 4 8.136 10.937 -6.875 1.00 1.12 N ATOM 75 NH2 ARG A 4 8.171 12.292 -5.023 1.00 41.11 N ATOM 0 H ARG A 4 5.885 6.534 -3.985 1.00 4.22 H new ATOM 0 HA ARG A 4 6.658 4.693 -6.040 1.00 41.35 H new ATOM 0 HB2 ARG A 4 7.069 6.678 -7.328 1.00 1.45 H new ATOM 0 HB3 ARG A 4 5.612 6.953 -6.394 1.00 1.45 H new ATOM 0 HG2 ARG A 4 7.692 7.891 -4.743 1.00 61.52 H new ATOM 0 HG3 ARG A 4 8.144 8.406 -6.356 1.00 61.52 H new ATOM 0 HD2 ARG A 4 5.929 9.455 -6.671 1.00 2.14 H new ATOM 0 HD3 ARG A 4 5.413 8.884 -5.097 1.00 2.14 H new ATOM 0 HE ARG A 4 6.529 10.663 -4.107 1.00 30.40 H new ATOM 0 HH11 ARG A 4 7.786 10.110 -7.359 1.00 1.12 H new ATOM 0 HH12 ARG A 4 8.811 11.549 -7.333 1.00 1.12 H new ATOM 0 HH21 ARG A 4 7.848 12.510 -4.080 1.00 41.11 H new ATOM 0 HH22 ARG A 4 8.846 12.902 -5.484 1.00 41.11 H new ATOM 89 N ARG A 5 8.856 4.684 -4.223 1.00 65.41 N ATOM 90 CA ARG A 5 10.260 4.490 -3.880 1.00 61.10 C ATOM 91 C ARG A 5 10.979 3.690 -4.963 1.00 10.14 C ATOM 92 O ARG A 5 12.072 4.056 -5.396 1.00 32.32 O ATOM 93 CB ARG A 5 10.384 3.773 -2.534 1.00 40.13 C ATOM 94 CG ARG A 5 10.429 2.258 -2.653 1.00 11.41 C ATOM 95 CD ARG A 5 10.512 1.595 -1.287 1.00 74.11 C ATOM 96 NE ARG A 5 11.869 1.616 -0.750 1.00 24.13 N ATOM 97 CZ ARG A 5 12.236 0.962 0.347 1.00 50.11 C ATOM 98 NH1 ARG A 5 11.351 0.239 1.019 1.00 54.31 N ATOM 99 NH2 ARG A 5 13.491 1.030 0.773 1.00 13.22 N ATOM 0 H ARG A 5 8.202 4.183 -3.622 1.00 65.41 H new ATOM 0 HA ARG A 5 10.729 5.471 -3.806 1.00 61.10 H new ATOM 0 HB2 ARG A 5 11.288 4.117 -2.031 1.00 40.13 H new ATOM 0 HB3 ARG A 5 9.541 4.055 -1.903 1.00 40.13 H new ATOM 0 HG2 ARG A 5 9.540 1.906 -3.176 1.00 11.41 H new ATOM 0 HG3 ARG A 5 11.289 1.964 -3.254 1.00 11.41 H new ATOM 0 HD2 ARG A 5 9.841 2.104 -0.596 1.00 74.11 H new ATOM 0 HD3 ARG A 5 10.168 0.563 -1.363 1.00 74.11 H new ATOM 0 HE ARG A 5 12.574 2.163 -1.244 1.00 24.13 H new ATOM 0 HH11 ARG A 5 10.386 0.184 0.694 1.00 54.31 H new ATOM 0 HH12 ARG A 5 11.635 -0.262 1.861 1.00 54.31 H new ATOM 0 HH21 ARG A 5 14.175 1.585 0.258 1.00 13.22 H new ATOM 0 HH22 ARG A 5 13.772 0.528 1.615 1.00 13.22 H new ATOM 113 N ARG A 6 10.358 2.597 -5.394 1.00 41.23 N ATOM 114 CA ARG A 6 10.939 1.745 -6.424 1.00 62.15 C ATOM 115 C ARG A 6 10.656 2.304 -7.816 1.00 21.21 C ATOM 116 O ARG A 6 11.577 2.646 -8.558 1.00 51.20 O ATOM 117 CB ARG A 6 10.386 0.323 -6.312 1.00 1.10 C ATOM 118 CG ARG A 6 10.773 -0.381 -5.022 1.00 3.33 C ATOM 119 CD ARG A 6 12.243 -0.770 -5.019 1.00 63.00 C ATOM 120 NE ARG A 6 12.454 -2.107 -4.471 1.00 4.05 N ATOM 121 CZ ARG A 6 12.216 -3.225 -5.147 1.00 42.02 C ATOM 122 NH1 ARG A 6 11.762 -3.167 -6.391 1.00 53.33 N ATOM 123 NH2 ARG A 6 12.433 -4.405 -4.580 1.00 2.45 N ATOM 0 H ARG A 6 9.453 2.281 -5.046 1.00 41.23 H new ATOM 0 HA ARG A 6 12.018 1.721 -6.273 1.00 62.15 H new ATOM 0 HB2 ARG A 6 9.299 0.358 -6.385 1.00 1.10 H new ATOM 0 HB3 ARG A 6 10.743 -0.264 -7.158 1.00 1.10 H new ATOM 0 HG2 ARG A 6 10.567 0.272 -4.174 1.00 3.33 H new ATOM 0 HG3 ARG A 6 10.159 -1.273 -4.895 1.00 3.33 H new ATOM 0 HD2 ARG A 6 12.631 -0.730 -6.037 1.00 63.00 H new ATOM 0 HD3 ARG A 6 12.809 -0.045 -4.434 1.00 63.00 H new ATOM 0 HE ARG A 6 12.804 -2.187 -3.516 1.00 4.05 H new ATOM 0 HH11 ARG A 6 11.595 -2.262 -6.831 1.00 53.33 H new ATOM 0 HH12 ARG A 6 11.580 -4.027 -6.908 1.00 53.33 H new ATOM 0 HH21 ARG A 6 12.783 -4.454 -3.623 1.00 2.45 H new ATOM 0 HH22 ARG A 6 12.250 -5.263 -5.101 1.00 2.45 H new ATOM 137 N PHE A 7 9.376 2.393 -8.163 1.00 64.40 N ATOM 138 CA PHE A 7 8.972 2.908 -9.466 1.00 13.23 C ATOM 139 C PHE A 7 7.806 3.883 -9.326 1.00 60.05 C ATOM 140 O PHE A 7 7.991 5.099 -9.368 1.00 52.42 O ATOM 141 CB PHE A 7 8.580 1.757 -10.394 1.00 63.14 C ATOM 142 CG PHE A 7 7.524 0.856 -9.820 1.00 45.02 C ATOM 143 CD1 PHE A 7 7.651 0.349 -8.537 1.00 71.20 C ATOM 144 CD2 PHE A 7 6.405 0.517 -10.563 1.00 64.24 C ATOM 145 CE1 PHE A 7 6.681 -0.481 -8.007 1.00 1.02 C ATOM 146 CE2 PHE A 7 5.432 -0.312 -10.038 1.00 61.32 C ATOM 147 CZ PHE A 7 5.570 -0.811 -8.758 1.00 12.13 C ATOM 0 H PHE A 7 8.601 2.115 -7.560 1.00 64.40 H new ATOM 0 HA PHE A 7 9.819 3.440 -9.898 1.00 13.23 H new ATOM 0 HB2 PHE A 7 8.222 2.168 -11.338 1.00 63.14 H new ATOM 0 HB3 PHE A 7 9.467 1.165 -10.620 1.00 63.14 H new ATOM 0 HD1 PHE A 7 8.517 0.605 -7.945 1.00 71.20 H new ATOM 0 HD2 PHE A 7 6.292 0.905 -11.564 1.00 64.24 H new ATOM 0 HE1 PHE A 7 6.792 -0.871 -7.006 1.00 1.02 H new ATOM 0 HE2 PHE A 7 4.565 -0.569 -10.628 1.00 61.32 H new ATOM 0 HZ PHE A 7 4.810 -1.458 -8.345 1.00 12.13 H new ATOM 157 N VAL A 8 6.604 3.339 -9.161 1.00 42.44 N ATOM 158 CA VAL A 8 5.408 4.160 -9.015 1.00 73.45 C ATOM 159 C VAL A 8 4.565 3.696 -7.833 1.00 13.33 C ATOM 160 O VAL A 8 3.457 4.187 -7.616 1.00 74.11 O ATOM 161 CB VAL A 8 4.545 4.126 -10.291 1.00 61.11 C ATOM 162 CG1 VAL A 8 5.261 3.370 -11.400 1.00 33.51 C ATOM 163 CG2 VAL A 8 3.188 3.504 -10.000 1.00 30.53 C ATOM 0 H VAL A 8 6.433 2.334 -9.125 1.00 42.44 H new ATOM 0 HA VAL A 8 5.744 5.182 -8.840 1.00 73.45 H new ATOM 0 HB VAL A 8 4.384 5.150 -10.628 1.00 61.11 H new ATOM 0 HG11 VAL A 8 4.636 3.356 -12.293 1.00 33.51 H new ATOM 0 HG12 VAL A 8 6.206 3.864 -11.626 1.00 33.51 H new ATOM 0 HG13 VAL A 8 5.454 2.347 -11.077 1.00 33.51 H new ATOM 0 HG21 VAL A 8 2.592 3.488 -10.912 1.00 30.53 H new ATOM 0 HG22 VAL A 8 3.325 2.485 -9.638 1.00 30.53 H new ATOM 0 HG23 VAL A 8 2.673 4.093 -9.240 1.00 30.53 H new ATOM 173 N VAL A 9 5.097 2.748 -7.069 1.00 24.32 N ATOM 174 CA VAL A 9 4.395 2.218 -5.906 1.00 0.40 C ATOM 175 C VAL A 9 3.762 3.339 -5.089 1.00 41.20 C ATOM 176 O VAL A 9 3.058 3.088 -4.112 1.00 10.10 O ATOM 177 CB VAL A 9 5.341 1.408 -5.000 1.00 10.54 C ATOM 178 CG1 VAL A 9 4.976 -0.068 -5.031 1.00 3.14 C ATOM 179 CG2 VAL A 9 6.788 1.618 -5.419 1.00 23.54 C ATOM 0 H VAL A 9 6.013 2.331 -7.235 1.00 24.32 H new ATOM 0 HA VAL A 9 3.612 1.559 -6.282 1.00 0.40 H new ATOM 0 HB VAL A 9 5.229 1.763 -3.976 1.00 10.54 H new ATOM 0 HG11 VAL A 9 5.655 -0.624 -4.385 1.00 3.14 H new ATOM 0 HG12 VAL A 9 3.953 -0.197 -4.679 1.00 3.14 H new ATOM 0 HG13 VAL A 9 5.058 -0.442 -6.052 1.00 3.14 H new ATOM 0 HG21 VAL A 9 7.443 1.038 -4.768 1.00 23.54 H new ATOM 0 HG22 VAL A 9 6.919 1.291 -6.450 1.00 23.54 H new ATOM 0 HG23 VAL A 9 7.040 2.675 -5.339 1.00 23.54 H new ATOM 189 N GLY A 10 4.018 4.579 -5.497 1.00 32.31 N ATOM 190 CA GLY A 10 3.465 5.720 -4.792 1.00 2.51 C ATOM 191 C GLY A 10 2.044 5.480 -4.322 1.00 63.31 C ATOM 192 O GLY A 10 1.592 6.090 -3.354 1.00 13.42 O ATOM 0 H GLY A 10 4.598 4.813 -6.303 1.00 32.31 H new ATOM 0 HA2 GLY A 10 4.094 5.952 -3.933 1.00 2.51 H new ATOM 0 HA3 GLY A 10 3.485 6.592 -5.446 1.00 2.51 H new ATOM 196 N ARG A 11 1.338 4.588 -5.010 1.00 43.52 N ATOM 197 CA ARG A 11 -0.041 4.271 -4.660 1.00 23.25 C ATOM 198 C ARG A 11 -0.225 2.766 -4.487 1.00 20.01 C ATOM 199 O ARG A 11 -0.306 2.024 -5.466 1.00 55.43 O ATOM 200 CB ARG A 11 -0.996 4.792 -5.735 1.00 1.44 C ATOM 201 CG ARG A 11 -0.385 4.830 -7.126 1.00 1.12 C ATOM 202 CD ARG A 11 -1.096 5.834 -8.020 1.00 11.04 C ATOM 203 NE ARG A 11 -1.988 5.181 -8.974 1.00 15.42 N ATOM 204 CZ ARG A 11 -2.926 5.824 -9.661 1.00 72.12 C ATOM 205 NH1 ARG A 11 -3.093 7.129 -9.501 1.00 43.50 N ATOM 206 NH2 ARG A 11 -3.699 5.160 -10.511 1.00 53.43 N ATOM 0 H ARG A 11 1.699 4.072 -5.813 1.00 43.52 H new ATOM 0 HA ARG A 11 -0.271 4.760 -3.713 1.00 23.25 H new ATOM 0 HB2 ARG A 11 -1.885 4.162 -5.755 1.00 1.44 H new ATOM 0 HB3 ARG A 11 -1.323 5.796 -5.463 1.00 1.44 H new ATOM 0 HG2 ARG A 11 0.671 5.090 -7.054 1.00 1.12 H new ATOM 0 HG3 ARG A 11 -0.439 3.839 -7.576 1.00 1.12 H new ATOM 0 HD2 ARG A 11 -1.669 6.527 -7.403 1.00 11.04 H new ATOM 0 HD3 ARG A 11 -0.357 6.425 -8.561 1.00 11.04 H new ATOM 0 HE ARG A 11 -1.885 4.177 -9.121 1.00 15.42 H new ATOM 0 HH11 ARG A 11 -2.500 7.643 -8.849 1.00 43.50 H new ATOM 0 HH12 ARG A 11 -3.814 7.620 -10.030 1.00 43.50 H new ATOM 0 HH21 ARG A 11 -3.573 4.156 -10.637 1.00 53.43 H new ATOM 0 HH22 ARG A 11 -4.419 5.654 -11.038 1.00 53.43 H new TER 220 ARG A 11