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+ 168:sc= -0.0216 (180deg=-0.186) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA ARG A 1 2.093 0.000 -1.242 1.00 20.13 C ATOM 3 C ARG A 1 1.833 1.274 -2.040 1.00 4.21 C ATOM 4 O ARG A 1 1.792 1.251 -3.271 1.00 12.13 O ATOM 5 CB ARG A 1 1.735 -1.225 -2.085 1.00 41.15 C ATOM 6 CG ARG A 1 2.238 -2.535 -1.501 1.00 40.14 C ATOM 7 CD ARG A 1 2.186 -3.658 -2.525 1.00 50.15 C ATOM 8 NE ARG A 1 3.463 -4.358 -2.636 1.00 10.15 N ATOM 9 CZ ARG A 1 3.668 -5.390 -3.446 1.00 73.21 C ATOM 10 NH1 ARG A 1 2.685 -5.840 -4.214 1.00 14.41 N ATOM 11 NH2 ARG A 1 4.858 -5.975 -3.490 1.00 41.32 N ATOM 0 H1 ARG A 1 1.358 -0.948 0.426 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.741 0.689 0.661 1.00 0.00 H new ATOM 0 H3 ARG A 1 0.342 0.259 -0.200 1.00 0.00 H new ATOM 0 HA ARG A 1 3.152 -0.039 -0.988 1.00 20.13 H new ATOM 0 HB2 ARG A 1 0.652 -1.277 -2.193 1.00 41.15 H new ATOM 0 HB3 ARG A 1 2.149 -1.100 -3.086 1.00 41.15 H new ATOM 0 HG2 ARG A 1 3.262 -2.409 -1.150 1.00 40.14 H new ATOM 0 HG3 ARG A 1 1.635 -2.804 -0.634 1.00 40.14 H new ATOM 0 HD2 ARG A 1 1.407 -4.367 -2.246 1.00 50.15 H new ATOM 0 HD3 ARG A 1 1.911 -3.249 -3.497 1.00 50.15 H new ATOM 0 HE ARG A 1 4.240 -4.036 -2.059 1.00 10.15 H new ATOM 0 HH11 ARG A 1 1.769 -5.393 -4.183 1.00 14.41 H new ATOM 0 HH12 ARG A 1 2.845 -6.633 -4.835 1.00 14.41 H new ATOM 0 HH21 ARG A 1 5.617 -5.632 -2.901 1.00 41.32 H new ATOM 0 HH22 ARG A 1 5.014 -6.768 -4.113 1.00 41.32 H new ATOM 25 N LEU A 2 1.659 2.384 -1.332 1.00 12.45 N ATOM 26 CA LEU A 2 1.403 3.669 -1.973 1.00 53.14 C ATOM 27 C LEU A 2 2.636 4.564 -1.912 1.00 1.35 C ATOM 28 O LEU A 2 2.561 5.712 -1.472 1.00 24.13 O ATOM 29 CB LEU A 2 0.217 4.368 -1.305 1.00 63.02 C ATOM 30 CG LEU A 2 0.090 4.176 0.206 1.00 30.15 C ATOM 31 CD1 LEU A 2 1.367 4.611 0.909 1.00 33.22 C ATOM 32 CD2 LEU A 2 -1.106 4.948 0.743 1.00 12.34 C ATOM 0 H LEU A 2 1.691 2.420 -0.313 1.00 12.45 H new ATOM 0 HA LEU A 2 1.164 3.483 -3.020 1.00 53.14 H new ATOM 0 HB2 LEU A 2 0.287 5.436 -1.511 1.00 63.02 H new ATOM 0 HB3 LEU A 2 -0.700 4.013 -1.775 1.00 63.02 H new ATOM 0 HG LEU A 2 -0.067 3.116 0.406 1.00 30.15 H new ATOM 0 HD11 LEU A 2 1.258 4.467 1.984 1.00 33.22 H new ATOM 0 HD12 LEU A 2 2.204 4.014 0.546 1.00 33.22 H new ATOM 0 HD13 LEU A 2 1.556 5.664 0.701 1.00 33.22 H new ATOM 0 HD21 LEU A 2 -1.181 4.800 1.820 1.00 12.34 H new ATOM 0 HD22 LEU A 2 -0.979 6.010 0.531 1.00 12.34 H new ATOM 0 HD23 LEU A 2 -2.016 4.589 0.263 1.00 12.34 H new ATOM 44 N TYR A 3 3.769 4.033 -2.357 1.00 22.23 N ATOM 45 CA TYR A 3 5.019 4.783 -2.352 1.00 2.42 C ATOM 46 C TYR A 3 5.820 4.516 -3.623 1.00 11.33 C ATOM 47 O TYR A 3 6.231 3.386 -3.885 1.00 31.33 O ATOM 48 CB TYR A 3 5.854 4.417 -1.123 1.00 73.04 C ATOM 49 CG TYR A 3 6.021 2.927 -0.928 1.00 2.14 C ATOM 50 CD1 TYR A 3 6.950 2.209 -1.670 1.00 62.11 C ATOM 51 CD2 TYR A 3 5.251 2.238 0.001 1.00 72.21 C ATOM 52 CE1 TYR A 3 7.106 0.847 -1.495 1.00 11.51 C ATOM 53 CE2 TYR A 3 5.401 0.877 0.184 1.00 72.31 C ATOM 54 CZ TYR A 3 6.329 0.186 -0.567 1.00 22.03 C ATOM 55 OH TYR A 3 6.482 -1.170 -0.388 1.00 43.23 O ATOM 0 H TYR A 3 3.848 3.085 -2.726 1.00 22.23 H new ATOM 0 HA TYR A 3 4.775 5.845 -2.314 1.00 2.42 H new ATOM 0 HB2 TYR A 3 6.839 4.876 -1.213 1.00 73.04 H new ATOM 0 HB3 TYR A 3 5.384 4.841 -0.235 1.00 73.04 H new ATOM 0 HD1 TYR A 3 7.561 2.724 -2.396 1.00 62.11 H new ATOM 0 HD2 TYR A 3 4.523 2.776 0.590 1.00 72.21 H new ATOM 0 HE1 TYR A 3 7.832 0.304 -2.081 1.00 11.51 H new ATOM 0 HE2 TYR A 3 4.795 0.357 0.911 1.00 72.31 H new ATOM 0 HH TYR A 3 5.860 -1.481 0.303 1.00 43.23 H new ATOM 65 N ARG A 4 6.038 5.566 -4.408 1.00 60.23 N ATOM 66 CA ARG A 4 6.789 5.446 -5.652 1.00 51.02 C ATOM 67 C ARG A 4 8.280 5.279 -5.373 1.00 52.34 C ATOM 68 O ARG A 4 9.120 5.824 -6.090 1.00 60.50 O ATOM 69 CB ARG A 4 6.558 6.676 -6.532 1.00 62.35 C ATOM 70 CG ARG A 4 7.201 7.942 -5.991 1.00 21.14 C ATOM 71 CD ARG A 4 6.318 9.158 -6.223 1.00 45.30 C ATOM 72 NE ARG A 4 7.091 10.321 -6.651 1.00 1.41 N ATOM 73 CZ ARG A 4 7.778 11.095 -5.817 1.00 74.22 C ATOM 74 NH1 ARG A 4 7.788 10.830 -4.518 1.00 73.21 N ATOM 75 NH2 ARG A 4 8.456 12.136 -6.283 1.00 23.34 N ATOM 0 H ARG A 4 5.706 6.509 -4.205 1.00 60.23 H new ATOM 0 HA ARG A 4 6.434 4.560 -6.178 1.00 51.02 H new ATOM 0 HB2 ARG A 4 6.950 6.477 -7.529 1.00 62.35 H new ATOM 0 HB3 ARG A 4 5.486 6.840 -6.638 1.00 62.35 H new ATOM 0 HG2 ARG A 4 7.391 7.827 -4.924 1.00 21.14 H new ATOM 0 HG3 ARG A 4 8.167 8.095 -6.472 1.00 21.14 H new ATOM 0 HD2 ARG A 4 5.568 8.923 -6.978 1.00 45.30 H new ATOM 0 HD3 ARG A 4 5.781 9.397 -5.305 1.00 45.30 H new ATOM 0 HE ARG A 4 7.104 10.552 -7.644 1.00 1.41 H new ATOM 0 HH11 ARG A 4 7.268 10.031 -4.157 1.00 73.21 H new ATOM 0 HH12 ARG A 4 8.316 11.426 -3.880 1.00 73.21 H new ATOM 0 HH21 ARG A 4 8.450 12.343 -7.282 1.00 23.34 H new ATOM 0 HH22 ARG A 4 8.983 12.730 -5.642 1.00 23.34 H new ATOM 89 N ARG A 5 8.600 4.524 -4.328 1.00 2.22 N ATOM 90 CA ARG A 5 9.989 4.287 -3.953 1.00 41.43 C ATOM 91 C ARG A 5 10.692 3.420 -4.993 1.00 43.13 C ATOM 92 O ARG A 5 11.807 3.724 -5.419 1.00 12.43 O ATOM 93 CB ARG A 5 10.062 3.616 -2.580 1.00 42.54 C ATOM 94 CG ARG A 5 10.045 2.098 -2.643 1.00 63.10 C ATOM 95 CD ARG A 5 10.079 1.483 -1.253 1.00 34.42 C ATOM 96 NE ARG A 5 11.424 1.486 -0.685 1.00 22.01 N ATOM 97 CZ ARG A 5 11.734 0.916 0.474 1.00 21.21 C ATOM 98 NH1 ARG A 5 10.799 0.300 1.184 1.00 24.44 N ATOM 99 NH2 ARG A 5 12.981 0.961 0.925 1.00 64.04 N ATOM 0 H ARG A 5 7.916 4.066 -3.726 1.00 2.22 H new ATOM 0 HA ARG A 5 10.496 5.251 -3.906 1.00 41.43 H new ATOM 0 HB2 ARG A 5 10.972 3.940 -2.074 1.00 42.54 H new ATOM 0 HB3 ARG A 5 9.222 3.956 -1.974 1.00 42.54 H new ATOM 0 HG2 ARG A 5 9.150 1.764 -3.168 1.00 63.10 H new ATOM 0 HG3 ARG A 5 10.901 1.747 -3.219 1.00 63.10 H new ATOM 0 HD2 ARG A 5 9.407 2.035 -0.596 1.00 34.42 H new ATOM 0 HD3 ARG A 5 9.708 0.459 -1.301 1.00 34.42 H new ATOM 0 HE ARG A 5 12.166 1.951 -1.207 1.00 22.01 H new ATOM 0 HH11 ARG A 5 9.839 0.263 0.840 1.00 24.44 H new ATOM 0 HH12 ARG A 5 11.039 -0.137 2.074 1.00 24.44 H new ATOM 0 HH21 ARG A 5 13.703 1.434 0.382 1.00 64.04 H new ATOM 0 HH22 ARG A 5 13.217 0.523 1.815 1.00 64.04 H new ATOM 113 N ARG A 6 10.034 2.339 -5.398 1.00 33.15 N ATOM 114 CA ARG A 6 10.596 1.427 -6.386 1.00 22.30 C ATOM 115 C ARG A 6 10.359 1.945 -7.801 1.00 50.13 C ATOM 116 O ARG A 6 11.305 2.222 -8.539 1.00 70.42 O ATOM 117 CB ARG A 6 9.983 0.033 -6.232 1.00 45.43 C ATOM 118 CG ARG A 6 10.311 -0.633 -4.906 1.00 72.11 C ATOM 119 CD ARG A 6 11.761 -1.089 -4.855 1.00 35.33 C ATOM 120 NE ARG A 6 11.909 -2.363 -4.155 1.00 41.25 N ATOM 121 CZ ARG A 6 11.601 -3.537 -4.694 1.00 61.31 C ATOM 122 NH1 ARG A 6 11.130 -3.600 -5.932 1.00 45.41 N ATOM 123 NH2 ARG A 6 11.764 -4.653 -3.994 1.00 42.22 N ATOM 0 H ARG A 6 9.110 2.073 -5.057 1.00 33.15 H new ATOM 0 HA ARG A 6 11.671 1.365 -6.216 1.00 22.30 H new ATOM 0 HB2 ARG A 6 8.900 0.108 -6.333 1.00 45.43 H new ATOM 0 HB3 ARG A 6 10.336 -0.602 -7.045 1.00 45.43 H new ATOM 0 HG2 ARG A 6 10.119 0.064 -4.090 1.00 72.11 H new ATOM 0 HG3 ARG A 6 9.654 -1.489 -4.755 1.00 72.11 H new ATOM 0 HD2 ARG A 6 12.147 -1.186 -5.870 1.00 35.33 H new ATOM 0 HD3 ARG A 6 12.363 -0.329 -4.356 1.00 35.33 H new ATOM 0 HE ARG A 6 12.268 -2.350 -3.201 1.00 41.25 H new ATOM 0 HH11 ARG A 6 11.003 -2.745 -6.474 1.00 45.41 H new ATOM 0 HH12 ARG A 6 10.895 -4.503 -6.343 1.00 45.41 H new ATOM 0 HH21 ARG A 6 12.126 -4.609 -3.041 1.00 42.22 H new ATOM 0 HH22 ARG A 6 11.527 -5.554 -4.409 1.00 42.22 H new ATOM 137 N PHE A 7 9.090 2.074 -8.174 1.00 32.12 N ATOM 138 CA PHE A 7 8.728 2.558 -9.501 1.00 71.40 C ATOM 139 C PHE A 7 7.604 3.586 -9.417 1.00 73.13 C ATOM 140 O PHE A 7 7.842 4.791 -9.497 1.00 41.12 O ATOM 141 CB PHE A 7 8.301 1.390 -10.394 1.00 2.35 C ATOM 142 CG PHE A 7 7.197 0.559 -9.806 1.00 22.33 C ATOM 143 CD1 PHE A 7 7.280 0.095 -8.503 1.00 32.03 C ATOM 144 CD2 PHE A 7 6.077 0.240 -10.557 1.00 1.15 C ATOM 145 CE1 PHE A 7 6.265 -0.670 -7.959 1.00 25.35 C ATOM 146 CE2 PHE A 7 5.060 -0.524 -10.018 1.00 35.44 C ATOM 147 CZ PHE A 7 5.154 -0.981 -8.718 1.00 24.14 C ATOM 0 H PHE A 7 8.295 1.850 -7.576 1.00 32.12 H new ATOM 0 HA PHE A 7 9.604 3.038 -9.937 1.00 71.40 H new ATOM 0 HB2 PHE A 7 7.977 1.780 -11.359 1.00 2.35 H new ATOM 0 HB3 PHE A 7 9.165 0.752 -10.582 1.00 2.35 H new ATOM 0 HD1 PHE A 7 8.147 0.334 -7.906 1.00 32.03 H new ATOM 0 HD2 PHE A 7 5.998 0.592 -11.575 1.00 1.15 H new ATOM 0 HE1 PHE A 7 6.341 -1.024 -6.941 1.00 25.35 H new ATOM 0 HE2 PHE A 7 4.191 -0.764 -10.613 1.00 35.44 H new ATOM 0 HZ PHE A 7 4.361 -1.580 -8.296 1.00 24.14 H new ATOM 157 N VAL A 8 6.377 3.101 -9.256 1.00 74.34 N ATOM 158 CA VAL A 8 5.215 3.976 -9.161 1.00 53.23 C ATOM 159 C VAL A 8 4.333 3.592 -7.978 1.00 53.44 C ATOM 160 O VAL A 8 3.243 4.137 -7.800 1.00 4.44 O ATOM 161 CB VAL A 8 4.373 3.934 -10.450 1.00 72.34 C ATOM 162 CG1 VAL A 8 5.072 3.106 -11.518 1.00 42.20 C ATOM 163 CG2 VAL A 8 2.985 3.383 -10.162 1.00 35.24 C ATOM 0 H VAL A 8 6.162 2.106 -9.189 1.00 74.34 H new ATOM 0 HA VAL A 8 5.593 4.988 -9.016 1.00 53.23 H new ATOM 0 HB VAL A 8 4.265 4.952 -10.825 1.00 72.34 H new ATOM 0 HG11 VAL A 8 4.462 3.088 -12.421 1.00 42.20 H new ATOM 0 HG12 VAL A 8 6.042 3.548 -11.744 1.00 42.20 H new ATOM 0 HG13 VAL A 8 5.213 2.088 -11.155 1.00 42.20 H new ATOM 0 HG21 VAL A 8 2.404 3.361 -11.084 1.00 35.24 H new ATOM 0 HG22 VAL A 8 3.070 2.373 -9.762 1.00 35.24 H new ATOM 0 HG23 VAL A 8 2.484 4.020 -9.433 1.00 35.24 H new ATOM 173 N VAL A 9 4.811 2.650 -7.172 1.00 0.22 N ATOM 174 CA VAL A 9 4.067 2.194 -6.004 1.00 20.21 C ATOM 175 C VAL A 9 3.468 3.369 -5.240 1.00 54.23 C ATOM 176 O VAL A 9 2.735 3.184 -4.270 1.00 32.33 O ATOM 177 CB VAL A 9 4.962 1.380 -5.051 1.00 64.31 C ATOM 178 CG1 VAL A 9 4.539 -0.081 -5.037 1.00 75.14 C ATOM 179 CG2 VAL A 9 6.424 1.515 -5.448 1.00 45.44 C ATOM 0 H VAL A 9 5.710 2.188 -7.306 1.00 0.22 H new ATOM 0 HA VAL A 9 3.263 1.555 -6.371 1.00 20.21 H new ATOM 0 HB VAL A 9 4.844 1.777 -4.043 1.00 64.31 H new ATOM 0 HG11 VAL A 9 5.183 -0.640 -4.358 1.00 75.14 H new ATOM 0 HG12 VAL A 9 3.505 -0.157 -4.701 1.00 75.14 H new ATOM 0 HG13 VAL A 9 4.626 -0.494 -6.042 1.00 75.14 H new ATOM 0 HG21 VAL A 9 7.042 0.933 -4.764 1.00 45.44 H new ATOM 0 HG22 VAL A 9 6.561 1.145 -6.464 1.00 45.44 H new ATOM 0 HG23 VAL A 9 6.719 2.563 -5.401 1.00 45.44 H new ATOM 189 N GLY A 10 3.784 4.581 -5.686 1.00 42.24 N ATOM 190 CA GLY A 10 3.268 5.770 -5.034 1.00 1.14 C ATOM 191 C GLY A 10 1.828 5.608 -4.588 1.00 44.21 C ATOM 192 O GLY A 10 1.380 6.278 -3.658 1.00 4.44 O ATOM 0 H GLY A 10 4.389 4.760 -6.488 1.00 42.24 H new ATOM 0 HA2 GLY A 10 3.889 6.005 -4.169 1.00 1.14 H new ATOM 0 HA3 GLY A 10 3.340 6.616 -5.718 1.00 1.14 H new ATOM 196 N ARG A 11 1.101 4.718 -5.254 1.00 70.44 N ATOM 197 CA ARG A 11 -0.297 4.472 -4.924 1.00 15.15 C ATOM 198 C ARG A 11 -0.551 2.984 -4.702 1.00 64.32 C ATOM 199 O ARG A 11 -0.419 2.178 -5.624 1.00 13.12 O ATOM 200 CB ARG A 11 -1.207 4.995 -6.037 1.00 64.23 C ATOM 201 CG ARG A 11 -0.453 5.444 -7.278 1.00 43.13 C ATOM 202 CD ARG A 11 -1.345 5.426 -8.509 1.00 53.43 C ATOM 203 NE ARG A 11 -1.295 6.690 -9.240 1.00 70.11 N ATOM 204 CZ ARG A 11 -1.864 7.811 -8.810 1.00 72.45 C ATOM 205 NH1 ARG A 11 -2.523 7.825 -7.660 1.00 21.41 N ATOM 206 NH2 ARG A 11 -1.775 8.921 -9.532 1.00 64.51 N ATOM 0 H ARG A 11 1.457 4.155 -6.026 1.00 70.44 H new ATOM 0 HA ARG A 11 -0.523 5.003 -4.000 1.00 15.15 H new ATOM 0 HB2 ARG A 11 -1.914 4.213 -6.314 1.00 64.23 H new ATOM 0 HB3 ARG A 11 -1.791 5.832 -5.654 1.00 64.23 H new ATOM 0 HG2 ARG A 11 -0.064 6.450 -7.124 1.00 43.13 H new ATOM 0 HG3 ARG A 11 0.405 4.792 -7.440 1.00 43.13 H new ATOM 0 HD2 ARG A 11 -1.037 4.614 -9.168 1.00 53.43 H new ATOM 0 HD3 ARG A 11 -2.373 5.221 -8.209 1.00 53.43 H new ATOM 0 HE ARG A 11 -0.796 6.713 -10.129 1.00 70.11 H new ATOM 0 HH11 ARG A 11 -2.594 6.974 -7.103 1.00 21.41 H new ATOM 0 HH12 ARG A 11 -2.959 8.687 -7.332 1.00 21.41 H new ATOM 0 HH21 ARG A 11 -1.269 8.914 -10.418 1.00 64.51 H new ATOM 0 HH22 ARG A 11 -2.212 9.781 -9.201 1.00 64.51 H new TER 220 ARG A 11