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+ 166:sc= -0.0271 (180deg=-0.22) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.851 0.107 0.299 1.00 52.11 N ATOM 2 CA ARG A 1 2.486 0.062 -1.013 1.00 13.42 C ATOM 3 C ARG A 1 2.213 1.345 -1.793 1.00 11.22 C ATOM 4 O ARG A 1 2.107 1.328 -3.020 1.00 23.11 O ATOM 5 CB ARG A 1 1.983 -1.146 -1.805 1.00 43.34 C ATOM 6 CG ARG A 1 3.098 -1.984 -2.409 1.00 72.32 C ATOM 7 CD ARG A 1 2.764 -2.415 -3.829 1.00 21.53 C ATOM 8 NE ARG A 1 1.957 -3.632 -3.856 1.00 21.43 N ATOM 9 CZ ARG A 1 1.725 -4.336 -4.958 1.00 71.03 C ATOM 10 NH1 ARG A 1 2.236 -3.946 -6.118 1.00 2.33 N ATOM 11 NH2 ARG A 1 0.980 -5.433 -4.902 1.00 44.13 N ATOM 0 H1 ARG A 1 1.844 -0.847 0.714 1.00 52.11 H new ATOM 0 H2 ARG A 1 2.382 0.751 0.920 1.00 52.11 H new ATOM 0 H3 ARG A 1 0.874 0.449 0.200 1.00 52.11 H new ATOM 0 HA ARG A 1 3.562 -0.031 -0.866 1.00 13.42 H new ATOM 0 HB2 ARG A 1 1.381 -1.775 -1.149 1.00 43.34 H new ATOM 0 HB3 ARG A 1 1.327 -0.799 -2.603 1.00 43.34 H new ATOM 0 HG2 ARG A 1 4.025 -1.411 -2.410 1.00 72.32 H new ATOM 0 HG3 ARG A 1 3.268 -2.865 -1.791 1.00 72.32 H new ATOM 0 HD2 ARG A 1 2.227 -1.613 -4.335 1.00 21.53 H new ATOM 0 HD3 ARG A 1 3.687 -2.580 -4.384 1.00 21.53 H new ATOM 0 HE ARG A 1 1.549 -3.959 -2.980 1.00 21.43 H new ATOM 0 HH11 ARG A 1 2.809 -3.103 -6.165 1.00 2.33 H new ATOM 0 HH12 ARG A 1 2.056 -4.489 -6.963 1.00 2.33 H new ATOM 0 HH21 ARG A 1 0.585 -5.736 -4.012 1.00 44.13 H new ATOM 0 HH22 ARG A 1 0.803 -5.973 -5.749 1.00 44.13 H new ATOM 25 N LEU A 2 2.099 2.456 -1.073 1.00 44.02 N ATOM 26 CA LEU A 2 1.838 3.749 -1.697 1.00 63.42 C ATOM 27 C LEU A 2 3.084 4.629 -1.669 1.00 32.44 C ATOM 28 O LEU A 2 3.032 5.782 -1.240 1.00 31.42 O ATOM 29 CB LEU A 2 0.683 4.456 -0.986 1.00 44.33 C ATOM 30 CG LEU A 2 0.607 4.261 0.528 1.00 2.14 C ATOM 31 CD1 LEU A 2 1.917 4.668 1.186 1.00 70.35 C ATOM 32 CD2 LEU A 2 -0.553 5.055 1.111 1.00 41.33 C ATOM 0 H LEU A 2 2.183 2.488 -0.057 1.00 44.02 H new ATOM 0 HA LEU A 2 1.563 3.574 -2.737 1.00 63.42 H new ATOM 0 HB2 LEU A 2 0.756 5.524 -1.191 1.00 44.33 H new ATOM 0 HB3 LEU A 2 -0.253 4.110 -1.424 1.00 44.33 H new ATOM 0 HG LEU A 2 0.436 3.204 0.730 1.00 2.14 H new ATOM 0 HD11 LEU A 2 1.844 4.522 2.264 1.00 70.35 H new ATOM 0 HD12 LEU A 2 2.728 4.056 0.791 1.00 70.35 H new ATOM 0 HD13 LEU A 2 2.119 5.718 0.975 1.00 70.35 H new ATOM 0 HD21 LEU A 2 -0.592 4.904 2.190 1.00 41.33 H new ATOM 0 HD22 LEU A 2 -0.412 6.115 0.898 1.00 41.33 H new ATOM 0 HD23 LEU A 2 -1.487 4.716 0.664 1.00 41.33 H new ATOM 44 N TYR A 3 4.201 4.078 -2.130 1.00 3.15 N ATOM 45 CA TYR A 3 5.460 4.813 -2.157 1.00 25.33 C ATOM 46 C TYR A 3 6.228 4.531 -3.445 1.00 12.31 C ATOM 47 O TYR A 3 6.647 3.401 -3.697 1.00 14.32 O ATOM 48 CB TYR A 3 6.319 4.440 -0.947 1.00 31.22 C ATOM 49 CG TYR A 3 6.545 2.952 -0.801 1.00 4.15 C ATOM 50 CD1 TYR A 3 7.515 2.300 -1.552 1.00 30.31 C ATOM 51 CD2 TYR A 3 5.790 2.199 0.090 1.00 22.11 C ATOM 52 CE1 TYR A 3 7.725 0.941 -1.422 1.00 33.50 C ATOM 53 CE2 TYR A 3 5.994 0.839 0.228 1.00 40.52 C ATOM 54 CZ TYR A 3 6.962 0.215 -0.531 1.00 30.22 C ATOM 55 OH TYR A 3 7.169 -1.139 -0.397 1.00 72.04 O ATOM 0 H TYR A 3 4.261 3.125 -2.490 1.00 3.15 H new ATOM 0 HA TYR A 3 5.230 5.878 -2.117 1.00 25.33 H new ATOM 0 HB2 TYR A 3 7.284 4.939 -1.029 1.00 31.22 H new ATOM 0 HB3 TYR A 3 5.841 4.817 -0.043 1.00 31.22 H new ATOM 0 HD1 TYR A 3 8.115 2.865 -2.249 1.00 30.31 H new ATOM 0 HD2 TYR A 3 5.031 2.685 0.685 1.00 22.11 H new ATOM 0 HE1 TYR A 3 8.482 0.449 -2.015 1.00 33.50 H new ATOM 0 HE2 TYR A 3 5.399 0.268 0.926 1.00 40.52 H new ATOM 0 HH TYR A 3 6.550 -1.500 0.272 1.00 72.04 H new ATOM 65 N ARG A 4 6.408 5.568 -4.257 1.00 25.13 N ATOM 66 CA ARG A 4 7.125 5.434 -5.519 1.00 74.45 C ATOM 67 C ARG A 4 8.628 5.328 -5.283 1.00 64.41 C ATOM 68 O ARG A 4 9.423 5.948 -5.990 1.00 21.40 O ATOM 69 CB ARG A 4 6.824 6.625 -6.430 1.00 55.23 C ATOM 70 CG ARG A 4 7.375 7.943 -5.911 1.00 42.15 C ATOM 71 CD ARG A 4 6.316 9.034 -5.924 1.00 32.02 C ATOM 72 NE ARG A 4 6.808 10.282 -5.346 1.00 21.51 N ATOM 73 CZ ARG A 4 6.074 11.384 -5.243 1.00 30.21 C ATOM 74 NH1 ARG A 4 4.821 11.393 -5.676 1.00 60.34 N ATOM 75 NH2 ARG A 4 6.593 12.480 -4.705 1.00 12.12 N ATOM 0 H ARG A 4 6.067 6.510 -4.063 1.00 25.13 H new ATOM 0 HA ARG A 4 6.786 4.519 -6.004 1.00 74.45 H new ATOM 0 HB2 ARG A 4 7.241 6.430 -7.418 1.00 55.23 H new ATOM 0 HB3 ARG A 4 5.745 6.715 -6.552 1.00 55.23 H new ATOM 0 HG2 ARG A 4 7.747 7.808 -4.895 1.00 42.15 H new ATOM 0 HG3 ARG A 4 8.223 8.250 -6.523 1.00 42.15 H new ATOM 0 HD2 ARG A 4 5.992 9.212 -6.949 1.00 32.02 H new ATOM 0 HD3 ARG A 4 5.441 8.697 -5.368 1.00 32.02 H new ATOM 0 HE ARG A 4 7.768 10.309 -5.003 1.00 21.51 H new ATOM 0 HH11 ARG A 4 4.418 10.552 -6.090 1.00 60.34 H new ATOM 0 HH12 ARG A 4 4.260 12.241 -5.596 1.00 60.34 H new ATOM 0 HH21 ARG A 4 7.556 12.477 -4.370 1.00 12.12 H new ATOM 0 HH22 ARG A 4 6.029 13.326 -4.626 1.00 12.12 H new ATOM 89 N ARG A 5 9.011 4.539 -4.284 1.00 70.44 N ATOM 90 CA ARG A 5 10.419 4.353 -3.954 1.00 33.13 C ATOM 91 C ARG A 5 11.107 3.463 -4.985 1.00 53.31 C ATOM 92 O ARG A 5 12.190 3.785 -5.472 1.00 45.05 O ATOM 93 CB ARG A 5 10.560 3.739 -2.560 1.00 4.34 C ATOM 94 CG ARG A 5 10.564 2.219 -2.561 1.00 0.33 C ATOM 95 CD ARG A 5 10.667 1.662 -1.150 1.00 32.53 C ATOM 96 NE ARG A 5 12.031 1.729 -0.633 1.00 30.43 N ATOM 97 CZ ARG A 5 12.363 1.396 0.610 1.00 42.22 C ATOM 98 NH1 ARG A 5 11.435 0.975 1.458 1.00 52.24 N ATOM 99 NH2 ARG A 5 13.626 1.484 1.006 1.00 5.02 N ATOM 0 H ARG A 5 8.366 4.019 -3.689 1.00 70.44 H new ATOM 0 HA ARG A 5 10.901 5.331 -3.965 1.00 33.13 H new ATOM 0 HB2 ARG A 5 11.485 4.096 -2.107 1.00 4.34 H new ATOM 0 HB3 ARG A 5 9.741 4.091 -1.933 1.00 4.34 H new ATOM 0 HG2 ARG A 5 9.653 1.852 -3.033 1.00 0.33 H new ATOM 0 HG3 ARG A 5 11.400 1.857 -3.159 1.00 0.33 H new ATOM 0 HD2 ARG A 5 10.002 2.220 -0.491 1.00 32.53 H new ATOM 0 HD3 ARG A 5 10.327 0.626 -1.144 1.00 32.53 H new ATOM 0 HE ARG A 5 12.769 2.049 -1.260 1.00 30.43 H new ATOM 0 HH11 ARG A 5 10.463 0.906 1.157 1.00 52.24 H new ATOM 0 HH12 ARG A 5 11.693 0.720 2.411 1.00 52.24 H new ATOM 0 HH21 ARG A 5 14.343 1.807 0.356 1.00 5.02 H new ATOM 0 HH22 ARG A 5 13.880 1.228 1.960 1.00 5.02 H new ATOM 113 N ARG A 6 10.470 2.344 -5.312 1.00 73.30 N ATOM 114 CA ARG A 6 11.021 1.407 -6.284 1.00 21.03 C ATOM 115 C ARG A 6 10.712 1.857 -7.709 1.00 5.24 C ATOM 116 O ARG A 6 11.620 2.102 -8.504 1.00 10.12 O ATOM 117 CB ARG A 6 10.458 0.004 -6.048 1.00 4.14 C ATOM 118 CG ARG A 6 10.111 -0.276 -4.595 1.00 24.34 C ATOM 119 CD ARG A 6 9.948 -1.766 -4.339 1.00 31.35 C ATOM 120 NE ARG A 6 9.173 -2.421 -5.389 1.00 41.54 N ATOM 121 CZ ARG A 6 9.184 -3.732 -5.603 1.00 11.35 C ATOM 122 NH1 ARG A 6 9.925 -4.524 -4.841 1.00 24.30 N ATOM 123 NH2 ARG A 6 8.452 -4.252 -6.579 1.00 34.52 N ATOM 0 H ARG A 6 9.572 2.064 -4.918 1.00 73.30 H new ATOM 0 HA ARG A 6 12.103 1.384 -6.155 1.00 21.03 H new ATOM 0 HB2 ARG A 6 9.564 -0.127 -6.658 1.00 4.14 H new ATOM 0 HB3 ARG A 6 11.186 -0.733 -6.387 1.00 4.14 H new ATOM 0 HG2 ARG A 6 10.894 0.122 -3.950 1.00 24.34 H new ATOM 0 HG3 ARG A 6 9.188 0.242 -4.334 1.00 24.34 H new ATOM 0 HD2 ARG A 6 10.931 -2.232 -4.270 1.00 31.35 H new ATOM 0 HD3 ARG A 6 9.456 -1.917 -3.378 1.00 31.35 H new ATOM 0 HE ARG A 6 8.591 -1.840 -5.992 1.00 41.54 H new ATOM 0 HH11 ARG A 6 10.488 -4.127 -4.089 1.00 24.30 H new ATOM 0 HH12 ARG A 6 9.932 -5.530 -5.007 1.00 24.30 H new ATOM 0 HH21 ARG A 6 7.880 -3.645 -7.166 1.00 34.52 H new ATOM 0 HH22 ARG A 6 8.461 -5.259 -6.742 1.00 34.52 H new ATOM 137 N PHE A 7 9.426 1.964 -8.024 1.00 60.35 N ATOM 138 CA PHE A 7 8.997 2.383 -9.354 1.00 23.12 C ATOM 139 C PHE A 7 7.890 3.429 -9.263 1.00 60.15 C ATOM 140 O PHE A 7 8.141 4.628 -9.389 1.00 70.53 O ATOM 141 CB PHE A 7 8.511 1.177 -10.160 1.00 34.22 C ATOM 142 CG PHE A 7 7.379 0.436 -9.506 1.00 43.01 C ATOM 143 CD1 PHE A 7 7.455 0.065 -8.173 1.00 50.13 C ATOM 144 CD2 PHE A 7 6.240 0.110 -10.225 1.00 4.12 C ATOM 145 CE1 PHE A 7 6.416 -0.616 -7.569 1.00 35.34 C ATOM 146 CE2 PHE A 7 5.198 -0.571 -9.625 1.00 53.23 C ATOM 147 CZ PHE A 7 5.286 -0.936 -8.296 1.00 52.40 C ATOM 0 H PHE A 7 8.662 1.767 -7.377 1.00 60.35 H new ATOM 0 HA PHE A 7 9.853 2.828 -9.862 1.00 23.12 H new ATOM 0 HB2 PHE A 7 8.192 1.514 -11.147 1.00 34.22 H new ATOM 0 HB3 PHE A 7 9.345 0.491 -10.311 1.00 34.22 H new ATOM 0 HD1 PHE A 7 8.337 0.311 -7.600 1.00 50.13 H new ATOM 0 HD2 PHE A 7 6.166 0.391 -11.265 1.00 4.12 H new ATOM 0 HE1 PHE A 7 6.487 -0.898 -6.529 1.00 35.34 H new ATOM 0 HE2 PHE A 7 4.315 -0.818 -10.195 1.00 53.23 H new ATOM 0 HZ PHE A 7 4.473 -1.470 -7.826 1.00 52.40 H new ATOM 157 N VAL A 8 6.663 2.966 -9.045 1.00 62.10 N ATOM 158 CA VAL A 8 5.517 3.860 -8.937 1.00 54.02 C ATOM 159 C VAL A 8 4.656 3.507 -7.729 1.00 61.04 C ATOM 160 O VAL A 8 3.568 4.053 -7.548 1.00 12.12 O ATOM 161 CB VAL A 8 4.645 3.811 -10.206 1.00 44.04 C ATOM 162 CG1 VAL A 8 5.293 2.932 -11.265 1.00 61.23 C ATOM 163 CG2 VAL A 8 3.246 3.315 -9.873 1.00 4.40 C ATOM 0 H VAL A 8 6.438 1.977 -8.940 1.00 62.10 H new ATOM 0 HA VAL A 8 5.913 4.868 -8.815 1.00 54.02 H new ATOM 0 HB VAL A 8 4.561 4.821 -10.607 1.00 44.04 H new ATOM 0 HG11 VAL A 8 4.663 2.909 -12.154 1.00 61.23 H new ATOM 0 HG12 VAL A 8 6.272 3.336 -11.524 1.00 61.23 H new ATOM 0 HG13 VAL A 8 5.409 1.920 -10.877 1.00 61.23 H new ATOM 0 HG21 VAL A 8 2.644 3.287 -10.781 1.00 4.40 H new ATOM 0 HG22 VAL A 8 3.307 2.314 -9.447 1.00 4.40 H new ATOM 0 HG23 VAL A 8 2.783 3.989 -9.152 1.00 4.40 H new ATOM 173 N VAL A 9 5.151 2.590 -6.905 1.00 24.35 N ATOM 174 CA VAL A 9 4.429 2.164 -5.712 1.00 12.01 C ATOM 175 C VAL A 9 3.833 3.358 -4.975 1.00 52.20 C ATOM 176 O VAL A 9 3.100 3.197 -4.000 1.00 25.23 O ATOM 177 CB VAL A 9 5.344 1.385 -4.749 1.00 5.42 C ATOM 178 CG1 VAL A 9 4.938 -0.079 -4.693 1.00 22.44 C ATOM 179 CG2 VAL A 9 6.800 1.528 -5.167 1.00 23.25 C ATOM 0 H VAL A 9 6.050 2.127 -7.042 1.00 24.35 H new ATOM 0 HA VAL A 9 3.625 1.508 -6.047 1.00 12.01 H new ATOM 0 HB VAL A 9 5.233 1.805 -3.749 1.00 5.42 H new ATOM 0 HG11 VAL A 9 5.596 -0.613 -4.008 1.00 22.44 H new ATOM 0 HG12 VAL A 9 3.909 -0.158 -4.343 1.00 22.44 H new ATOM 0 HG13 VAL A 9 5.018 -0.517 -5.688 1.00 22.44 H new ATOM 0 HG21 VAL A 9 7.433 0.972 -4.476 1.00 23.25 H new ATOM 0 HG22 VAL A 9 6.929 1.134 -6.175 1.00 23.25 H new ATOM 0 HG23 VAL A 9 7.082 2.581 -5.150 1.00 23.25 H new ATOM 189 N GLY A 10 4.152 4.559 -5.449 1.00 73.22 N ATOM 190 CA GLY A 10 3.639 5.764 -4.824 1.00 31.34 C ATOM 191 C GLY A 10 2.206 5.609 -4.354 1.00 70.54 C ATOM 192 O GLY A 10 1.772 6.293 -3.428 1.00 34.12 O ATOM 0 H GLY A 10 4.757 4.719 -6.255 1.00 73.22 H new ATOM 0 HA2 GLY A 10 4.270 6.026 -3.975 1.00 31.34 H new ATOM 0 HA3 GLY A 10 3.698 6.590 -5.532 1.00 31.34 H new ATOM 196 N ARG A 11 1.469 4.708 -4.996 1.00 61.31 N ATOM 197 CA ARG A 11 0.076 4.467 -4.641 1.00 13.22 C ATOM 198 C ARG A 11 -0.169 2.985 -4.374 1.00 32.11 C ATOM 199 O ARG A 11 -0.074 2.157 -5.280 1.00 43.10 O ATOM 200 CB ARG A 11 -0.849 4.955 -5.758 1.00 30.14 C ATOM 201 CG ARG A 11 -0.221 4.889 -7.140 1.00 52.43 C ATOM 202 CD ARG A 11 -0.892 5.856 -8.103 1.00 54.32 C ATOM 203 NE ARG A 11 -2.004 5.234 -8.818 1.00 3.01 N ATOM 204 CZ ARG A 11 -2.528 5.728 -9.934 1.00 61.52 C ATOM 205 NH1 ARG A 11 -2.044 6.844 -10.461 1.00 21.13 N ATOM 206 NH2 ARG A 11 -3.538 5.104 -10.526 1.00 72.45 N ATOM 0 H ARG A 11 1.814 4.133 -5.765 1.00 61.31 H new ATOM 0 HA ARG A 11 -0.142 5.023 -3.729 1.00 13.22 H new ATOM 0 HB2 ARG A 11 -1.759 4.355 -5.753 1.00 30.14 H new ATOM 0 HB3 ARG A 11 -1.144 5.984 -5.551 1.00 30.14 H new ATOM 0 HG2 ARG A 11 0.841 5.122 -7.070 1.00 52.43 H new ATOM 0 HG3 ARG A 11 -0.299 3.874 -7.528 1.00 52.43 H new ATOM 0 HD2 ARG A 11 -1.255 6.723 -7.551 1.00 54.32 H new ATOM 0 HD3 ARG A 11 -0.158 6.220 -8.821 1.00 54.32 H new ATOM 0 HE ARG A 11 -2.400 4.373 -8.439 1.00 3.01 H new ATOM 0 HH11 ARG A 11 -1.267 7.326 -10.009 1.00 21.13 H new ATOM 0 HH12 ARG A 11 -2.449 7.221 -11.318 1.00 21.13 H new ATOM 0 HH21 ARG A 11 -3.912 4.245 -10.124 1.00 72.45 H new ATOM 0 HH22 ARG A 11 -3.940 5.484 -11.383 1.00 72.45 H new