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+ 167:sc= 0 (180deg=-0.2) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.093 0.109 -0.057 1.00 25.13 N ATOM 2 CA ARG A 1 1.838 0.061 -1.310 1.00 34.35 C ATOM 3 C ARG A 1 1.692 1.370 -2.079 1.00 41.21 C ATOM 4 O ARG A 1 1.638 1.377 -3.310 1.00 5.03 O ATOM 5 CB ARG A 1 1.352 -1.106 -2.171 1.00 70.32 C ATOM 6 CG ARG A 1 1.864 -2.460 -1.707 1.00 71.24 C ATOM 7 CD ARG A 1 2.359 -3.299 -2.875 1.00 40.44 C ATOM 8 NE ARG A 1 3.295 -4.335 -2.447 1.00 73.05 N ATOM 9 CZ ARG A 1 3.690 -5.335 -3.227 1.00 65.20 C ATOM 10 NH1 ARG A 1 3.235 -5.433 -4.468 1.00 75.11 N ATOM 11 NH2 ARG A 1 4.545 -6.240 -2.765 1.00 54.35 N ATOM 0 H1 ARG A 1 1.021 -0.849 0.341 1.00 25.13 H new ATOM 0 H2 ARG A 1 1.587 0.728 0.617 1.00 25.13 H new ATOM 0 H3 ARG A 1 0.139 0.482 -0.235 1.00 25.13 H new ATOM 0 HA ARG A 1 2.892 -0.085 -1.073 1.00 34.35 H new ATOM 0 HB2 ARG A 1 0.262 -1.119 -2.169 1.00 70.32 H new ATOM 0 HB3 ARG A 1 1.667 -0.942 -3.202 1.00 70.32 H new ATOM 0 HG2 ARG A 1 2.673 -2.318 -0.991 1.00 71.24 H new ATOM 0 HG3 ARG A 1 1.068 -2.992 -1.187 1.00 71.24 H new ATOM 0 HD2 ARG A 1 1.508 -3.763 -3.374 1.00 40.44 H new ATOM 0 HD3 ARG A 1 2.844 -2.652 -3.606 1.00 40.44 H new ATOM 0 HE ARG A 1 3.665 -4.288 -1.498 1.00 73.05 H new ATOM 0 HH11 ARG A 1 2.579 -4.739 -4.827 1.00 75.11 H new ATOM 0 HH12 ARG A 1 3.541 -6.202 -5.064 1.00 75.11 H new ATOM 0 HH21 ARG A 1 4.899 -6.167 -1.811 1.00 54.35 H new ATOM 0 HH22 ARG A 1 4.848 -7.008 -3.364 1.00 54.35 H new ATOM 25 N LEU A 2 1.628 2.477 -1.347 1.00 21.33 N ATOM 26 CA LEU A 2 1.488 3.793 -1.960 1.00 22.01 C ATOM 27 C LEU A 2 2.802 4.566 -1.896 1.00 73.21 C ATOM 28 O LEU A 2 2.841 5.706 -1.434 1.00 52.42 O ATOM 29 CB LEU A 2 0.382 4.587 -1.263 1.00 72.11 C ATOM 30 CG LEU A 2 0.253 4.377 0.246 1.00 24.30 C ATOM 31 CD1 LEU A 2 1.580 4.647 0.938 1.00 45.54 C ATOM 32 CD2 LEU A 2 -0.840 5.268 0.818 1.00 64.04 C ATOM 0 H LEU A 2 1.671 2.489 -0.328 1.00 21.33 H new ATOM 0 HA LEU A 2 1.221 3.652 -3.007 1.00 22.01 H new ATOM 0 HB2 LEU A 2 0.552 5.648 -1.449 1.00 72.11 H new ATOM 0 HB3 LEU A 2 -0.570 4.330 -1.728 1.00 72.11 H new ATOM 0 HG LEU A 2 -0.022 3.338 0.426 1.00 24.30 H new ATOM 0 HD11 LEU A 2 1.469 4.493 2.011 1.00 45.54 H new ATOM 0 HD12 LEU A 2 2.338 3.966 0.550 1.00 45.54 H new ATOM 0 HD13 LEU A 2 1.886 5.676 0.749 1.00 45.54 H new ATOM 0 HD21 LEU A 2 -0.917 5.105 1.893 1.00 64.04 H new ATOM 0 HD22 LEU A 2 -0.595 6.313 0.626 1.00 64.04 H new ATOM 0 HD23 LEU A 2 -1.792 5.026 0.345 1.00 64.04 H new ATOM 44 N TYR A 3 3.875 3.938 -2.364 1.00 54.14 N ATOM 45 CA TYR A 3 5.190 4.567 -2.360 1.00 63.54 C ATOM 46 C TYR A 3 5.943 4.263 -3.653 1.00 13.45 C ATOM 47 O TYR A 3 6.248 3.108 -3.950 1.00 3.44 O ATOM 48 CB TYR A 3 6.005 4.086 -1.158 1.00 74.11 C ATOM 49 CG TYR A 3 6.058 2.581 -1.026 1.00 20.43 C ATOM 50 CD1 TYR A 3 6.930 1.826 -1.800 1.00 72.34 C ATOM 51 CD2 TYR A 3 5.237 1.913 -0.125 1.00 10.52 C ATOM 52 CE1 TYR A 3 6.981 0.450 -1.683 1.00 42.22 C ATOM 53 CE2 TYR A 3 5.283 0.538 0.000 1.00 13.43 C ATOM 54 CZ TYR A 3 6.156 -0.189 -0.781 1.00 50.34 C ATOM 55 OH TYR A 3 6.205 -1.559 -0.661 1.00 2.44 O ATOM 0 H TYR A 3 3.860 2.994 -2.751 1.00 54.14 H new ATOM 0 HA TYR A 3 5.049 5.645 -2.287 1.00 63.54 H new ATOM 0 HB2 TYR A 3 7.021 4.471 -1.241 1.00 74.11 H new ATOM 0 HB3 TYR A 3 5.578 4.507 -0.248 1.00 74.11 H new ATOM 0 HD1 TYR A 3 7.579 2.323 -2.505 1.00 72.34 H new ATOM 0 HD2 TYR A 3 4.551 2.479 0.488 1.00 10.52 H new ATOM 0 HE1 TYR A 3 7.663 -0.122 -2.295 1.00 42.22 H new ATOM 0 HE2 TYR A 3 4.638 0.035 0.706 1.00 13.43 H new ATOM 0 HH TYR A 3 5.562 -1.851 0.018 1.00 2.44 H new ATOM 65 N ARG A 4 6.239 5.310 -4.417 1.00 34.34 N ATOM 66 CA ARG A 4 6.955 5.157 -5.677 1.00 72.03 C ATOM 67 C ARG A 4 8.434 4.874 -5.431 1.00 51.05 C ATOM 68 O ARG A 4 9.301 5.400 -6.129 1.00 50.14 O ATOM 69 CB ARG A 4 6.801 6.416 -6.532 1.00 14.52 C ATOM 70 CG ARG A 4 7.518 7.630 -5.963 1.00 34.11 C ATOM 71 CD ARG A 4 6.581 8.821 -5.836 1.00 3.43 C ATOM 72 NE ARG A 4 7.310 10.073 -5.646 1.00 22.54 N ATOM 73 CZ ARG A 4 6.784 11.271 -5.872 1.00 2.23 C ATOM 74 NH1 ARG A 4 5.532 11.380 -6.293 1.00 51.44 N ATOM 75 NH2 ARG A 4 7.511 12.364 -5.675 1.00 61.25 N ATOM 0 H ARG A 4 5.994 6.273 -4.185 1.00 34.34 H new ATOM 0 HA ARG A 4 6.524 4.309 -6.210 1.00 72.03 H new ATOM 0 HB2 ARG A 4 7.184 6.215 -7.533 1.00 14.52 H new ATOM 0 HB3 ARG A 4 5.741 6.647 -6.637 1.00 14.52 H new ATOM 0 HG2 ARG A 4 7.931 7.385 -4.985 1.00 34.11 H new ATOM 0 HG3 ARG A 4 8.357 7.893 -6.607 1.00 34.11 H new ATOM 0 HD2 ARG A 4 5.963 8.893 -6.731 1.00 3.43 H new ATOM 0 HD3 ARG A 4 5.906 8.663 -4.995 1.00 3.43 H new ATOM 0 HE ARG A 4 8.276 10.024 -5.322 1.00 22.54 H new ATOM 0 HH11 ARG A 4 4.970 10.542 -6.444 1.00 51.44 H new ATOM 0 HH12 ARG A 4 5.130 12.302 -6.466 1.00 51.44 H new ATOM 0 HH21 ARG A 4 8.474 12.284 -5.350 1.00 61.25 H new ATOM 0 HH22 ARG A 4 7.106 13.284 -5.849 1.00 61.25 H new ATOM 89 N ARG A 5 8.714 4.040 -4.435 1.00 10.50 N ATOM 90 CA ARG A 5 10.088 3.689 -4.096 1.00 53.20 C ATOM 91 C ARG A 5 10.696 2.784 -5.163 1.00 24.31 C ATOM 92 O ARG A 5 11.814 3.016 -5.624 1.00 60.30 O ATOM 93 CB ARG A 5 10.138 2.995 -2.734 1.00 11.13 C ATOM 94 CG ARG A 5 9.979 1.486 -2.813 1.00 65.50 C ATOM 95 CD ARG A 5 9.990 0.851 -1.431 1.00 61.12 C ATOM 96 NE ARG A 5 11.342 0.745 -0.888 1.00 34.11 N ATOM 97 CZ ARG A 5 11.666 -0.049 0.127 1.00 73.04 C ATOM 98 NH1 ARG A 5 10.741 -0.803 0.705 1.00 53.34 N ATOM 99 NH2 ARG A 5 12.918 -0.090 0.564 1.00 34.55 N ATOM 0 H ARG A 5 8.008 3.595 -3.849 1.00 10.50 H new ATOM 0 HA ARG A 5 10.671 4.609 -4.049 1.00 53.20 H new ATOM 0 HB2 ARG A 5 11.088 3.227 -2.252 1.00 11.13 H new ATOM 0 HB3 ARG A 5 9.351 3.402 -2.099 1.00 11.13 H new ATOM 0 HG2 ARG A 5 9.044 1.244 -3.318 1.00 65.50 H new ATOM 0 HG3 ARG A 5 10.785 1.065 -3.414 1.00 65.50 H new ATOM 0 HD2 ARG A 5 9.373 1.443 -0.755 1.00 61.12 H new ATOM 0 HD3 ARG A 5 9.542 -0.141 -1.484 1.00 61.12 H new ATOM 0 HE ARG A 5 12.077 1.311 -1.311 1.00 34.11 H new ATOM 0 HH11 ARG A 5 9.778 -0.774 0.371 1.00 53.34 H new ATOM 0 HH12 ARG A 5 10.993 -1.412 1.484 1.00 53.34 H new ATOM 0 HH21 ARG A 5 13.632 0.488 0.121 1.00 34.55 H new ATOM 0 HH22 ARG A 5 13.167 -0.700 1.343 1.00 34.55 H new ATOM 113 N ARG A 6 9.954 1.752 -5.550 1.00 33.34 N ATOM 114 CA ARG A 6 10.421 0.811 -6.560 1.00 73.54 C ATOM 115 C ARG A 6 10.205 1.369 -7.964 1.00 74.41 C ATOM 116 O ARG A 6 11.157 1.563 -8.720 1.00 1.45 O ATOM 117 CB ARG A 6 9.695 -0.528 -6.415 1.00 63.40 C ATOM 118 CG ARG A 6 9.810 -1.136 -5.027 1.00 4.15 C ATOM 119 CD ARG A 6 11.197 -1.712 -4.784 1.00 14.14 C ATOM 120 NE ARG A 6 12.149 -0.687 -4.365 1.00 65.23 N ATOM 121 CZ ARG A 6 13.255 -0.949 -3.676 1.00 54.21 C ATOM 122 NH1 ARG A 6 13.545 -2.195 -3.330 1.00 75.41 N ATOM 123 NH2 ARG A 6 14.073 0.038 -3.332 1.00 74.22 N ATOM 0 H ARG A 6 9.026 1.546 -5.179 1.00 33.34 H new ATOM 0 HA ARG A 6 11.489 0.656 -6.409 1.00 73.54 H new ATOM 0 HB2 ARG A 6 8.641 -0.388 -6.655 1.00 63.40 H new ATOM 0 HB3 ARG A 6 10.097 -1.231 -7.145 1.00 63.40 H new ATOM 0 HG2 ARG A 6 9.594 -0.376 -4.276 1.00 4.15 H new ATOM 0 HG3 ARG A 6 9.063 -1.921 -4.909 1.00 4.15 H new ATOM 0 HD2 ARG A 6 11.139 -2.487 -4.020 1.00 14.14 H new ATOM 0 HD3 ARG A 6 11.556 -2.190 -5.696 1.00 14.14 H new ATOM 0 HE ARG A 6 11.955 0.283 -4.615 1.00 65.23 H new ATOM 0 HH11 ARG A 6 12.919 -2.956 -3.592 1.00 75.41 H new ATOM 0 HH12 ARG A 6 14.395 -2.393 -2.801 1.00 75.41 H new ATOM 0 HH21 ARG A 6 13.853 0.998 -3.596 1.00 74.22 H new ATOM 0 HH22 ARG A 6 14.922 -0.164 -2.803 1.00 74.22 H new ATOM 137 N PHE A 7 8.946 1.623 -8.307 1.00 1.34 N ATOM 138 CA PHE A 7 8.604 2.157 -9.620 1.00 4.42 C ATOM 139 C PHE A 7 7.587 3.288 -9.499 1.00 41.21 C ATOM 140 O PHE A 7 7.940 4.466 -9.565 1.00 21.20 O ATOM 141 CB PHE A 7 8.048 1.049 -10.516 1.00 33.24 C ATOM 142 CG PHE A 7 6.864 0.338 -9.924 1.00 52.34 C ATOM 143 CD1 PHE A 7 6.904 -0.139 -8.624 1.00 54.32 C ATOM 144 CD2 PHE A 7 5.711 0.147 -10.669 1.00 62.12 C ATOM 145 CE1 PHE A 7 5.816 -0.793 -8.077 1.00 12.30 C ATOM 146 CE2 PHE A 7 4.620 -0.506 -10.127 1.00 42.13 C ATOM 147 CZ PHE A 7 4.673 -0.977 -8.830 1.00 70.40 C ATOM 0 H PHE A 7 8.146 1.468 -7.694 1.00 1.34 H new ATOM 0 HA PHE A 7 9.513 2.556 -10.070 1.00 4.42 H new ATOM 0 HB2 PHE A 7 7.761 1.478 -11.476 1.00 33.24 H new ATOM 0 HB3 PHE A 7 8.836 0.323 -10.714 1.00 33.24 H new ATOM 0 HD1 PHE A 7 7.796 0.002 -8.031 1.00 54.32 H new ATOM 0 HD2 PHE A 7 5.664 0.512 -11.684 1.00 62.12 H new ATOM 0 HE1 PHE A 7 5.860 -1.160 -7.062 1.00 12.30 H new ATOM 0 HE2 PHE A 7 3.727 -0.648 -10.717 1.00 42.13 H new ATOM 0 HZ PHE A 7 3.822 -1.488 -8.405 1.00 70.40 H new ATOM 157 N VAL A 8 6.322 2.921 -9.322 1.00 54.55 N ATOM 158 CA VAL A 8 5.252 3.904 -9.192 1.00 21.21 C ATOM 159 C VAL A 8 4.345 3.575 -8.011 1.00 44.32 C ATOM 160 O VAL A 8 3.308 4.209 -7.816 1.00 3.23 O ATOM 161 CB VAL A 8 4.401 3.980 -10.473 1.00 52.13 C ATOM 162 CG1 VAL A 8 5.001 3.109 -11.566 1.00 41.01 C ATOM 163 CG2 VAL A 8 2.964 3.572 -10.183 1.00 64.32 C ATOM 0 H VAL A 8 6.013 1.951 -9.265 1.00 54.55 H new ATOM 0 HA VAL A 8 5.728 4.870 -9.023 1.00 21.21 H new ATOM 0 HB VAL A 8 4.398 5.012 -10.825 1.00 52.13 H new ATOM 0 HG11 VAL A 8 4.386 3.176 -12.463 1.00 41.01 H new ATOM 0 HG12 VAL A 8 6.011 3.452 -11.792 1.00 41.01 H new ATOM 0 HG13 VAL A 8 5.037 2.074 -11.227 1.00 41.01 H new ATOM 0 HG21 VAL A 8 2.377 3.632 -11.099 1.00 64.32 H new ATOM 0 HG22 VAL A 8 2.945 2.550 -9.806 1.00 64.32 H new ATOM 0 HG23 VAL A 8 2.539 4.242 -9.436 1.00 64.32 H new ATOM 173 N VAL A 9 4.744 2.580 -7.225 1.00 75.13 N ATOM 174 CA VAL A 9 3.968 2.167 -6.062 1.00 12.43 C ATOM 175 C VAL A 9 3.483 3.375 -5.268 1.00 5.33 C ATOM 176 O VAL A 9 2.746 3.236 -4.293 1.00 21.41 O ATOM 177 CB VAL A 9 4.790 1.253 -5.134 1.00 43.32 C ATOM 178 CG1 VAL A 9 4.242 -0.165 -5.159 1.00 31.31 C ATOM 179 CG2 VAL A 9 6.258 1.273 -5.532 1.00 43.23 C ATOM 0 H VAL A 9 5.600 2.045 -7.373 1.00 75.13 H new ATOM 0 HA VAL A 9 3.108 1.612 -6.436 1.00 12.43 H new ATOM 0 HB VAL A 9 4.708 1.630 -4.115 1.00 43.32 H new ATOM 0 HG11 VAL A 9 4.835 -0.796 -4.497 1.00 31.31 H new ATOM 0 HG12 VAL A 9 3.205 -0.160 -4.822 1.00 31.31 H new ATOM 0 HG13 VAL A 9 4.292 -0.556 -6.175 1.00 31.31 H new ATOM 0 HG21 VAL A 9 6.824 0.622 -4.866 1.00 43.23 H new ATOM 0 HG22 VAL A 9 6.362 0.921 -6.558 1.00 43.23 H new ATOM 0 HG23 VAL A 9 6.641 2.291 -5.457 1.00 43.23 H new ATOM 189 N GLY A 10 3.903 4.563 -5.693 1.00 5.23 N ATOM 190 CA GLY A 10 3.502 5.780 -5.010 1.00 63.52 C ATOM 191 C GLY A 10 2.060 5.735 -4.547 1.00 13.52 C ATOM 192 O GLY A 10 1.685 6.422 -3.596 1.00 50.01 O ATOM 0 H GLY A 10 4.514 4.705 -6.498 1.00 5.23 H new ATOM 0 HA2 GLY A 10 4.152 5.942 -4.150 1.00 63.52 H new ATOM 0 HA3 GLY A 10 3.640 6.630 -5.678 1.00 63.52 H new ATOM 196 N ARG A 11 1.248 4.927 -5.221 1.00 11.35 N ATOM 197 CA ARG A 11 -0.162 4.799 -4.874 1.00 75.10 C ATOM 198 C ARG A 11 -0.543 3.334 -4.679 1.00 53.25 C ATOM 199 O ARG A 11 -1.662 3.023 -4.271 1.00 72.33 O ATOM 200 CB ARG A 11 -1.036 5.424 -5.963 1.00 71.23 C ATOM 201 CG ARG A 11 -0.262 5.830 -7.207 1.00 2.25 C ATOM 202 CD ARG A 11 -1.169 5.918 -8.424 1.00 22.40 C ATOM 203 NE ARG A 11 -1.046 7.202 -9.107 1.00 44.52 N ATOM 204 CZ ARG A 11 -1.607 8.324 -8.670 1.00 1.22 C ATOM 205 NH1 ARG A 11 -2.326 8.319 -7.556 1.00 2.02 N ATOM 206 NH2 ARG A 11 -1.449 9.454 -9.347 1.00 51.30 N ATOM 0 H ARG A 11 1.542 4.352 -6.010 1.00 11.35 H new ATOM 0 HA ARG A 11 -0.329 5.328 -3.936 1.00 75.10 H new ATOM 0 HB2 ARG A 11 -1.814 4.714 -6.245 1.00 71.23 H new ATOM 0 HB3 ARG A 11 -1.538 6.301 -5.555 1.00 71.23 H new ATOM 0 HG2 ARG A 11 0.218 6.794 -7.039 1.00 2.25 H new ATOM 0 HG3 ARG A 11 0.532 5.107 -7.395 1.00 2.25 H new ATOM 0 HD2 ARG A 11 -0.924 5.114 -9.118 1.00 22.40 H new ATOM 0 HD3 ARG A 11 -2.204 5.769 -8.116 1.00 22.40 H new ATOM 0 HE ARG A 11 -0.499 7.240 -9.967 1.00 44.52 H new ATOM 0 HH11 ARG A 11 -2.449 7.452 -7.032 1.00 2.02 H new ATOM 0 HH12 ARG A 11 -2.756 9.182 -7.222 1.00 2.02 H new ATOM 0 HH21 ARG A 11 -0.896 9.462 -10.204 1.00 51.30 H new ATOM 0 HH22 ARG A 11 -1.880 10.315 -9.010 1.00 51.30 H new