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=-0.00654 (180deg=-0.165) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.892 -0.561 -0.277 1.00 22.31 N ATOM 2 CA ARG A 1 2.669 -0.394 -1.499 1.00 41.11 C ATOM 3 C ARG A 1 2.363 0.948 -2.158 1.00 63.13 C ATOM 4 O ARG A 1 2.310 1.052 -3.385 1.00 32.45 O ATOM 5 CB ARG A 1 2.374 -1.533 -2.476 1.00 62.34 C ATOM 6 CG ARG A 1 0.957 -1.514 -3.025 1.00 51.51 C ATOM 7 CD ARG A 1 0.165 -2.728 -2.566 1.00 13.42 C ATOM 8 NE ARG A 1 0.610 -3.953 -3.224 1.00 41.21 N ATOM 9 CZ ARG A 1 0.271 -5.171 -2.817 1.00 11.11 C ATOM 10 NH1 ARG A 1 -0.514 -5.325 -1.759 1.00 64.42 N ATOM 11 NH2 ARG A 1 0.716 -6.238 -3.468 1.00 43.44 N ATOM 0 H1 ARG A 1 1.957 -1.548 0.044 1.00 22.31 H new ATOM 0 H2 ARG A 1 2.267 0.068 0.461 1.00 22.31 H new ATOM 0 H3 ARG A 1 0.897 -0.323 -0.463 1.00 22.31 H new ATOM 0 HA ARG A 1 3.726 -0.417 -1.234 1.00 41.11 H new ATOM 0 HB2 ARG A 1 3.077 -1.478 -3.307 1.00 62.34 H new ATOM 0 HB3 ARG A 1 2.547 -2.485 -1.974 1.00 62.34 H new ATOM 0 HG2 ARG A 1 0.452 -0.605 -2.700 1.00 51.51 H new ATOM 0 HG3 ARG A 1 0.988 -1.489 -4.114 1.00 51.51 H new ATOM 0 HD2 ARG A 1 0.266 -2.839 -1.486 1.00 13.42 H new ATOM 0 HD3 ARG A 1 -0.893 -2.570 -2.773 1.00 13.42 H new ATOM 0 HE ARG A 1 1.215 -3.869 -4.041 1.00 41.21 H new ATOM 0 HH11 ARG A 1 -0.859 -4.507 -1.256 1.00 64.42 H new ATOM 0 HH12 ARG A 1 -0.773 -6.261 -1.448 1.00 64.42 H new ATOM 0 HH21 ARG A 1 1.319 -6.124 -4.282 1.00 43.44 H new ATOM 0 HH22 ARG A 1 0.455 -7.173 -3.154 1.00 43.44 H new ATOM 25 N LEU A 2 2.163 1.972 -1.337 1.00 13.51 N ATOM 26 CA LEU A 2 1.862 3.308 -1.839 1.00 54.45 C ATOM 27 C LEU A 2 3.057 4.239 -1.662 1.00 51.22 C ATOM 28 O LEU A 2 2.926 5.339 -1.125 1.00 12.15 O ATOM 29 CB LEU A 2 0.642 3.883 -1.118 1.00 14.34 C ATOM 30 CG LEU A 2 0.511 3.531 0.364 1.00 33.54 C ATOM 31 CD1 LEU A 2 1.768 3.931 1.121 1.00 34.44 C ATOM 32 CD2 LEU A 2 -0.714 4.204 0.967 1.00 61.22 C ATOM 0 H LEU A 2 2.204 1.903 -0.320 1.00 13.51 H new ATOM 0 HA LEU A 2 1.642 3.227 -2.904 1.00 54.45 H new ATOM 0 HB2 LEU A 2 0.668 4.969 -1.212 1.00 14.34 H new ATOM 0 HB3 LEU A 2 -0.255 3.539 -1.633 1.00 14.34 H new ATOM 0 HG LEU A 2 0.387 2.452 0.451 1.00 33.54 H new ATOM 0 HD11 LEU A 2 1.656 3.673 2.174 1.00 34.44 H new ATOM 0 HD12 LEU A 2 2.626 3.402 0.707 1.00 34.44 H new ATOM 0 HD13 LEU A 2 1.924 5.006 1.026 1.00 34.44 H new ATOM 0 HD21 LEU A 2 -0.791 3.942 2.022 1.00 61.22 H new ATOM 0 HD22 LEU A 2 -0.621 5.285 0.868 1.00 61.22 H new ATOM 0 HD23 LEU A 2 -1.609 3.867 0.444 1.00 61.22 H new ATOM 44 N TYR A 3 4.221 3.792 -2.119 1.00 61.13 N ATOM 45 CA TYR A 3 5.440 4.585 -2.011 1.00 61.51 C ATOM 46 C TYR A 3 6.277 4.472 -3.282 1.00 5.35 C ATOM 47 O TYR A 3 6.766 3.395 -3.623 1.00 53.13 O ATOM 48 CB TYR A 3 6.262 4.132 -0.803 1.00 64.34 C ATOM 49 CG TYR A 3 6.560 2.649 -0.795 1.00 14.34 C ATOM 50 CD1 TYR A 3 7.594 2.123 -1.558 1.00 42.44 C ATOM 51 CD2 TYR A 3 5.806 1.774 -0.022 1.00 0.55 C ATOM 52 CE1 TYR A 3 7.869 0.770 -1.554 1.00 35.41 C ATOM 53 CE2 TYR A 3 6.074 0.419 -0.010 1.00 2.33 C ATOM 54 CZ TYR A 3 7.106 -0.078 -0.778 1.00 21.31 C ATOM 55 OH TYR A 3 7.377 -1.427 -0.770 1.00 22.44 O ATOM 0 H TYR A 3 4.346 2.885 -2.568 1.00 61.13 H new ATOM 0 HA TYR A 3 5.155 5.628 -1.877 1.00 61.51 H new ATOM 0 HB2 TYR A 3 7.202 4.683 -0.787 1.00 64.34 H new ATOM 0 HB3 TYR A 3 5.725 4.391 0.109 1.00 64.34 H new ATOM 0 HD1 TYR A 3 8.194 2.784 -2.166 1.00 42.44 H new ATOM 0 HD2 TYR A 3 4.997 2.160 0.580 1.00 0.55 H new ATOM 0 HE1 TYR A 3 8.676 0.378 -2.155 1.00 35.41 H new ATOM 0 HE2 TYR A 3 5.479 -0.247 0.597 1.00 2.33 H new ATOM 0 HH TYR A 3 6.749 -1.883 -0.172 1.00 22.44 H new ATOM 65 N ARG A 4 6.439 5.593 -3.977 1.00 3.55 N ATOM 66 CA ARG A 4 7.217 5.623 -5.210 1.00 32.55 C ATOM 67 C ARG A 4 8.712 5.564 -4.911 1.00 1.41 C ATOM 68 O ARG A 4 9.504 6.291 -5.512 1.00 32.31 O ATOM 69 CB ARG A 4 6.895 6.885 -6.011 1.00 53.10 C ATOM 70 CG ARG A 4 7.352 8.168 -5.336 1.00 40.04 C ATOM 71 CD ARG A 4 6.402 9.319 -5.627 1.00 42.51 C ATOM 72 NE ARG A 4 6.251 9.556 -7.060 1.00 72.43 N ATOM 73 CZ ARG A 4 5.248 10.247 -7.589 1.00 54.13 C ATOM 74 NH1 ARG A 4 4.312 10.768 -6.807 1.00 43.32 N ATOM 75 NH2 ARG A 4 5.179 10.419 -8.903 1.00 53.02 N ATOM 0 H ARG A 4 6.042 6.493 -3.707 1.00 3.55 H new ATOM 0 HA ARG A 4 6.948 4.748 -5.801 1.00 32.55 H new ATOM 0 HB2 ARG A 4 7.366 6.813 -6.991 1.00 53.10 H new ATOM 0 HB3 ARG A 4 5.819 6.935 -6.177 1.00 53.10 H new ATOM 0 HG2 ARG A 4 7.416 8.011 -4.259 1.00 40.04 H new ATOM 0 HG3 ARG A 4 8.353 8.425 -5.681 1.00 40.04 H new ATOM 0 HD2 ARG A 4 5.427 9.103 -5.191 1.00 42.51 H new ATOM 0 HD3 ARG A 4 6.772 10.225 -5.147 1.00 42.51 H new ATOM 0 HE ARG A 4 6.955 9.170 -7.689 1.00 72.43 H new ATOM 0 HH11 ARG A 4 4.361 10.638 -5.796 1.00 43.32 H new ATOM 0 HH12 ARG A 4 3.543 11.298 -7.216 1.00 43.32 H new ATOM 0 HH21 ARG A 4 5.897 10.020 -9.508 1.00 53.02 H new ATOM 0 HH22 ARG A 4 4.408 10.950 -9.308 1.00 53.02 H new ATOM 89 N ARG A 5 9.091 4.696 -3.979 1.00 13.13 N ATOM 90 CA ARG A 5 10.490 4.545 -3.599 1.00 62.41 C ATOM 91 C ARG A 5 11.268 3.798 -4.678 1.00 64.44 C ATOM 92 O ARG A 5 12.355 4.218 -5.077 1.00 75.35 O ATOM 93 CB ARG A 5 10.602 3.800 -2.267 1.00 53.13 C ATOM 94 CG ARG A 5 10.685 2.290 -2.419 1.00 14.02 C ATOM 95 CD ARG A 5 10.754 1.598 -1.067 1.00 32.53 C ATOM 96 NE ARG A 5 12.088 1.678 -0.478 1.00 12.30 N ATOM 97 CZ ARG A 5 12.435 1.057 0.644 1.00 50.13 C ATOM 98 NH1 ARG A 5 11.551 0.313 1.294 1.00 22.01 N ATOM 99 NH2 ARG A 5 13.669 1.179 1.117 1.00 53.14 N ATOM 0 H ARG A 5 8.448 4.086 -3.473 1.00 13.13 H new ATOM 0 HA ARG A 5 10.920 5.541 -3.488 1.00 62.41 H new ATOM 0 HB2 ARG A 5 11.487 4.152 -1.737 1.00 53.13 H new ATOM 0 HB3 ARG A 5 9.739 4.048 -1.648 1.00 53.13 H new ATOM 0 HG2 ARG A 5 9.816 1.930 -2.969 1.00 14.02 H new ATOM 0 HG3 ARG A 5 11.565 2.030 -3.008 1.00 14.02 H new ATOM 0 HD2 ARG A 5 10.031 2.053 -0.390 1.00 32.53 H new ATOM 0 HD3 ARG A 5 10.470 0.552 -1.180 1.00 32.53 H new ATOM 0 HE ARG A 5 12.792 2.242 -0.954 1.00 12.30 H new ATOM 0 HH11 ARG A 5 10.602 0.216 0.933 1.00 22.01 H new ATOM 0 HH12 ARG A 5 11.820 -0.163 2.155 1.00 22.01 H new ATOM 0 HH21 ARG A 5 14.352 1.750 0.619 1.00 53.14 H new ATOM 0 HH22 ARG A 5 13.934 0.702 1.979 1.00 53.14 H new ATOM 113 N ARG A 6 10.705 2.688 -5.146 1.00 4.13 N ATOM 114 CA ARG A 6 11.347 1.882 -6.177 1.00 60.21 C ATOM 115 C ARG A 6 11.079 2.459 -7.564 1.00 11.12 C ATOM 116 O ARG A 6 12.007 2.826 -8.285 1.00 73.12 O ATOM 117 CB ARG A 6 10.848 0.437 -6.109 1.00 41.31 C ATOM 118 CG ARG A 6 10.453 -0.006 -4.710 1.00 3.53 C ATOM 119 CD ARG A 6 10.359 -1.520 -4.610 1.00 71.05 C ATOM 120 NE ARG A 6 9.669 -2.102 -5.759 1.00 5.20 N ATOM 121 CZ ARG A 6 9.754 -3.384 -6.095 1.00 21.35 C ATOM 122 NH1 ARG A 6 10.494 -4.214 -5.373 1.00 22.43 N ATOM 123 NH2 ARG A 6 9.097 -3.839 -7.154 1.00 10.11 N ATOM 0 H ARG A 6 9.806 2.327 -4.827 1.00 4.13 H new ATOM 0 HA ARG A 6 12.422 1.897 -5.998 1.00 60.21 H new ATOM 0 HB2 ARG A 6 9.990 0.326 -6.772 1.00 41.31 H new ATOM 0 HB3 ARG A 6 11.628 -0.226 -6.484 1.00 41.31 H new ATOM 0 HG2 ARG A 6 11.184 0.362 -3.991 1.00 3.53 H new ATOM 0 HG3 ARG A 6 9.493 0.437 -4.444 1.00 3.53 H new ATOM 0 HD2 ARG A 6 11.362 -1.942 -4.537 1.00 71.05 H new ATOM 0 HD3 ARG A 6 9.832 -1.791 -3.695 1.00 71.05 H new ATOM 0 HE ARG A 6 9.090 -1.490 -6.335 1.00 5.20 H new ATOM 0 HH11 ARG A 6 11.000 -3.868 -4.557 1.00 22.43 H new ATOM 0 HH12 ARG A 6 10.558 -5.198 -5.633 1.00 22.43 H new ATOM 0 HH21 ARG A 6 8.526 -3.204 -7.711 1.00 10.11 H new ATOM 0 HH22 ARG A 6 9.163 -4.824 -7.411 1.00 10.11 H new ATOM 137 N PHE A 7 9.804 2.536 -7.931 1.00 11.25 N ATOM 138 CA PHE A 7 9.413 3.067 -9.231 1.00 43.32 C ATOM 139 C PHE A 7 8.250 4.046 -9.092 1.00 65.44 C ATOM 140 O PHE A 7 8.444 5.261 -9.086 1.00 45.34 O ATOM 141 CB PHE A 7 9.026 1.928 -10.176 1.00 34.44 C ATOM 142 CG PHE A 7 7.906 1.072 -9.655 1.00 2.21 C ATOM 143 CD1 PHE A 7 7.942 0.572 -8.363 1.00 71.03 C ATOM 144 CD2 PHE A 7 6.818 0.768 -10.457 1.00 64.34 C ATOM 145 CE1 PHE A 7 6.913 -0.215 -7.881 1.00 23.21 C ATOM 146 CE2 PHE A 7 5.787 -0.019 -9.980 1.00 52.53 C ATOM 147 CZ PHE A 7 5.835 -0.512 -8.691 1.00 52.30 C ATOM 0 H PHE A 7 9.024 2.237 -7.346 1.00 11.25 H new ATOM 0 HA PHE A 7 10.266 3.601 -9.648 1.00 43.32 H new ATOM 0 HB2 PHE A 7 8.734 2.348 -11.138 1.00 34.44 H new ATOM 0 HB3 PHE A 7 9.900 1.301 -10.354 1.00 34.44 H new ATOM 0 HD1 PHE A 7 8.784 0.800 -7.726 1.00 71.03 H new ATOM 0 HD2 PHE A 7 6.775 1.150 -11.466 1.00 64.34 H new ATOM 0 HE1 PHE A 7 6.952 -0.597 -6.872 1.00 23.21 H new ATOM 0 HE2 PHE A 7 4.944 -0.248 -10.615 1.00 52.53 H new ATOM 0 HZ PHE A 7 5.031 -1.129 -8.317 1.00 52.30 H new ATOM 157 N VAL A 8 7.041 3.506 -8.981 1.00 72.24 N ATOM 158 CA VAL A 8 5.846 4.330 -8.842 1.00 71.40 C ATOM 159 C VAL A 8 4.952 3.816 -7.719 1.00 61.20 C ATOM 160 O VAL A 8 3.830 4.289 -7.538 1.00 61.00 O ATOM 161 CB VAL A 8 5.035 4.369 -10.151 1.00 65.22 C ATOM 162 CG1 VAL A 8 5.774 3.633 -11.259 1.00 10.01 C ATOM 163 CG2 VAL A 8 3.651 3.777 -9.938 1.00 35.21 C ATOM 0 H VAL A 8 6.863 2.502 -8.985 1.00 72.24 H new ATOM 0 HA VAL A 8 6.183 5.338 -8.602 1.00 71.40 H new ATOM 0 HB VAL A 8 4.917 5.409 -10.454 1.00 65.22 H new ATOM 0 HG11 VAL A 8 5.186 3.671 -12.176 1.00 10.01 H new ATOM 0 HG12 VAL A 8 6.741 4.106 -11.428 1.00 10.01 H new ATOM 0 HG13 VAL A 8 5.925 2.594 -10.968 1.00 10.01 H new ATOM 0 HG21 VAL A 8 3.092 3.813 -10.873 1.00 35.21 H new ATOM 0 HG22 VAL A 8 3.745 2.742 -9.611 1.00 35.21 H new ATOM 0 HG23 VAL A 8 3.123 4.352 -9.177 1.00 35.21 H new ATOM 173 N VAL A 9 5.457 2.844 -6.966 1.00 21.22 N ATOM 174 CA VAL A 9 4.705 2.266 -5.858 1.00 63.13 C ATOM 175 C VAL A 9 4.016 3.350 -5.037 1.00 60.21 C ATOM 176 O VAL A 9 3.250 3.056 -4.120 1.00 44.01 O ATOM 177 CB VAL A 9 5.616 1.438 -4.933 1.00 65.30 C ATOM 178 CG1 VAL A 9 5.284 -0.043 -5.042 1.00 45.31 C ATOM 179 CG2 VAL A 9 7.080 1.690 -5.262 1.00 60.14 C ATOM 0 H VAL A 9 6.384 2.440 -7.103 1.00 21.22 H new ATOM 0 HA VAL A 9 3.951 1.611 -6.295 1.00 63.13 H new ATOM 0 HB VAL A 9 5.439 1.751 -3.904 1.00 65.30 H new ATOM 0 HG11 VAL A 9 5.938 -0.612 -4.381 1.00 45.31 H new ATOM 0 HG12 VAL A 9 4.246 -0.205 -4.753 1.00 45.31 H new ATOM 0 HG13 VAL A 9 5.430 -0.374 -6.070 1.00 45.31 H new ATOM 0 HG21 VAL A 9 7.709 1.097 -4.599 1.00 60.14 H new ATOM 0 HG22 VAL A 9 7.275 1.406 -6.296 1.00 60.14 H new ATOM 0 HG23 VAL A 9 7.306 2.748 -5.127 1.00 60.14 H new ATOM 189 N GLY A 10 4.293 4.606 -5.374 1.00 22.04 N ATOM 190 CA GLY A 10 3.691 5.716 -4.658 1.00 24.32 C ATOM 191 C GLY A 10 2.249 5.446 -4.277 1.00 3.03 C ATOM 192 O GLY A 10 1.740 6.012 -3.310 1.00 14.24 O ATOM 0 H GLY A 10 4.923 4.875 -6.130 1.00 22.04 H new ATOM 0 HA2 GLY A 10 4.270 5.920 -3.757 1.00 24.32 H new ATOM 0 HA3 GLY A 10 3.738 6.612 -5.277 1.00 24.32 H new ATOM 196 N ARG A 11 1.589 4.580 -5.039 1.00 44.42 N ATOM 197 CA ARG A 11 0.196 4.239 -4.778 1.00 2.32 C ATOM 198 C ARG A 11 0.015 2.727 -4.682 1.00 45.10 C ATOM 199 O ARG A 11 -1.099 2.236 -4.501 1.00 63.35 O ATOM 200 CB ARG A 11 -0.704 4.803 -5.879 1.00 32.42 C ATOM 201 CG ARG A 11 0.063 5.395 -7.050 1.00 22.43 C ATOM 202 CD ARG A 11 -0.792 5.449 -8.306 1.00 31.31 C ATOM 203 NE ARG A 11 -1.732 6.566 -8.281 1.00 2.34 N ATOM 204 CZ ARG A 11 -2.475 6.926 -9.322 1.00 24.34 C ATOM 205 NH1 ARG A 11 -2.388 6.258 -10.464 1.00 43.50 N ATOM 206 NH2 ARG A 11 -3.307 7.954 -9.221 1.00 1.12 N ATOM 0 H ARG A 11 1.997 4.102 -5.842 1.00 44.42 H new ATOM 0 HA ARG A 11 -0.088 4.682 -3.824 1.00 2.32 H new ATOM 0 HB2 ARG A 11 -1.355 4.010 -6.246 1.00 32.42 H new ATOM 0 HB3 ARG A 11 -1.348 5.572 -5.452 1.00 32.42 H new ATOM 0 HG2 ARG A 11 0.400 6.400 -6.795 1.00 22.43 H new ATOM 0 HG3 ARG A 11 0.955 4.798 -7.241 1.00 22.43 H new ATOM 0 HD2 ARG A 11 -0.147 5.538 -9.180 1.00 31.31 H new ATOM 0 HD3 ARG A 11 -1.343 4.514 -8.410 1.00 31.31 H new ATOM 0 HE ARG A 11 -1.823 7.100 -7.416 1.00 2.34 H new ATOM 0 HH11 ARG A 11 -1.750 5.466 -10.544 1.00 43.50 H new ATOM 0 HH12 ARG A 11 -2.959 6.536 -11.262 1.00 43.50 H new ATOM 0 HH21 ARG A 11 -3.377 8.469 -8.343 1.00 1.12 H new ATOM 0 HH22 ARG A 11 -3.877 8.229 -10.021 1.00 1.12 H new TER 220 ARG A 11