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= -0.0566 (180deg=-0.444) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.895 -0.199 -0.042 1.00 73.41 N ATOM 2 CA ARG A 1 2.609 -0.138 -1.312 1.00 14.42 C ATOM 3 C ARG A 1 2.268 1.145 -2.065 1.00 2.00 C ATOM 4 O ARG A 1 2.151 1.145 -3.291 1.00 44.32 O ATOM 5 CB ARG A 1 2.266 -1.354 -2.174 1.00 32.13 C ATOM 6 CG ARG A 1 0.777 -1.650 -2.245 1.00 33.25 C ATOM 7 CD ARG A 1 0.483 -2.810 -3.184 1.00 4.24 C ATOM 8 NE ARG A 1 0.311 -4.068 -2.462 1.00 53.15 N ATOM 9 CZ ARG A 1 0.340 -5.260 -3.047 1.00 65.33 C ATOM 10 NH1 ARG A 1 0.536 -5.356 -4.355 1.00 74.12 N ATOM 11 NH2 ARG A 1 0.175 -6.360 -2.323 1.00 43.04 N ATOM 0 H1 ARG A 1 1.963 -1.160 0.349 1.00 73.41 H new ATOM 0 H2 ARG A 1 2.317 0.477 0.626 1.00 73.41 H new ATOM 0 H3 ARG A 1 0.895 0.043 -0.194 1.00 73.41 H new ATOM 0 HA ARG A 1 3.678 -0.142 -1.100 1.00 14.42 H new ATOM 0 HB2 ARG A 1 2.644 -1.191 -3.183 1.00 32.13 H new ATOM 0 HB3 ARG A 1 2.783 -2.228 -1.777 1.00 32.13 H new ATOM 0 HG2 ARG A 1 0.404 -1.884 -1.248 1.00 33.25 H new ATOM 0 HG3 ARG A 1 0.244 -0.762 -2.585 1.00 33.25 H new ATOM 0 HD2 ARG A 1 -0.419 -2.594 -3.756 1.00 4.24 H new ATOM 0 HD3 ARG A 1 1.298 -2.912 -3.901 1.00 4.24 H new ATOM 0 HE ARG A 1 0.160 -4.029 -1.454 1.00 53.15 H new ATOM 0 HH11 ARG A 1 0.665 -4.513 -4.915 1.00 74.12 H new ATOM 0 HH12 ARG A 1 0.558 -6.273 -4.801 1.00 74.12 H new ATOM 0 HH21 ARG A 1 0.026 -6.290 -1.316 1.00 43.04 H new ATOM 0 HH22 ARG A 1 0.197 -7.275 -2.773 1.00 43.04 H new ATOM 25 N LEU A 2 2.110 2.236 -1.324 1.00 32.14 N ATOM 26 CA LEU A 2 1.782 3.526 -1.921 1.00 22.12 C ATOM 27 C LEU A 2 2.987 4.461 -1.893 1.00 22.40 C ATOM 28 O LEU A 2 2.888 5.605 -1.450 1.00 51.10 O ATOM 29 CB LEU A 2 0.607 4.168 -1.182 1.00 51.40 C ATOM 30 CG LEU A 2 0.842 4.503 0.291 1.00 24.03 C ATOM 31 CD1 LEU A 2 -0.006 5.693 0.711 1.00 52.34 C ATOM 32 CD2 LEU A 2 0.541 3.296 1.167 1.00 33.32 C ATOM 0 H LEU A 2 2.204 2.253 -0.308 1.00 32.14 H new ATOM 0 HA LEU A 2 1.501 3.357 -2.960 1.00 22.12 H new ATOM 0 HB2 LEU A 2 0.334 5.085 -1.703 1.00 51.40 H new ATOM 0 HB3 LEU A 2 -0.249 3.496 -1.249 1.00 51.40 H new ATOM 0 HG LEU A 2 1.891 4.768 0.420 1.00 24.03 H new ATOM 0 HD11 LEU A 2 0.175 5.916 1.762 1.00 52.34 H new ATOM 0 HD12 LEU A 2 0.258 6.560 0.105 1.00 52.34 H new ATOM 0 HD13 LEU A 2 -1.060 5.457 0.567 1.00 52.34 H new ATOM 0 HD21 LEU A 2 0.714 3.553 2.212 1.00 33.32 H new ATOM 0 HD22 LEU A 2 -0.499 3.000 1.033 1.00 33.32 H new ATOM 0 HD23 LEU A 2 1.193 2.469 0.884 1.00 33.32 H new ATOM 44 N TYR A 3 4.124 3.966 -2.371 1.00 12.24 N ATOM 45 CA TYR A 3 5.348 4.757 -2.400 1.00 65.14 C ATOM 46 C TYR A 3 6.130 4.503 -3.686 1.00 31.22 C ATOM 47 O TYR A 3 6.564 3.381 -3.950 1.00 41.51 O ATOM 48 CB TYR A 3 6.221 4.430 -1.187 1.00 52.50 C ATOM 49 CG TYR A 3 6.427 2.948 -0.971 1.00 11.34 C ATOM 50 CD1 TYR A 3 7.348 2.237 -1.729 1.00 45.14 C ATOM 51 CD2 TYR A 3 5.700 2.259 -0.008 1.00 74.24 C ATOM 52 CE1 TYR A 3 7.540 0.883 -1.536 1.00 32.32 C ATOM 53 CE2 TYR A 3 5.885 0.905 0.193 1.00 24.12 C ATOM 54 CZ TYR A 3 6.806 0.221 -0.573 1.00 43.21 C ATOM 55 OH TYR A 3 6.993 -1.128 -0.376 1.00 41.23 O ATOM 0 H TYR A 3 4.223 3.021 -2.743 1.00 12.24 H new ATOM 0 HA TYR A 3 5.070 5.810 -2.366 1.00 65.14 H new ATOM 0 HB2 TYR A 3 7.192 4.909 -1.309 1.00 52.50 H new ATOM 0 HB3 TYR A 3 5.764 4.859 -0.295 1.00 52.50 H new ATOM 0 HD1 TYR A 3 7.925 2.752 -2.483 1.00 45.14 H new ATOM 0 HD2 TYR A 3 4.978 2.791 0.594 1.00 74.24 H new ATOM 0 HE1 TYR A 3 8.260 0.346 -2.135 1.00 32.32 H new ATOM 0 HE2 TYR A 3 5.312 0.385 0.946 1.00 24.12 H new ATOM 0 HH TYR A 3 6.400 -1.440 0.339 1.00 41.23 H new ATOM 65 N ARG A 4 6.305 5.553 -4.481 1.00 63.12 N ATOM 66 CA ARG A 4 7.034 5.445 -5.740 1.00 33.04 C ATOM 67 C ARG A 4 8.533 5.312 -5.490 1.00 42.31 C ATOM 68 O ARG A 4 9.347 5.865 -6.231 1.00 31.43 O ATOM 69 CB ARG A 4 6.758 6.666 -6.619 1.00 63.12 C ATOM 70 CG ARG A 4 7.392 7.946 -6.100 1.00 1.10 C ATOM 71 CD ARG A 4 6.531 9.160 -6.411 1.00 14.14 C ATOM 72 NE ARG A 4 6.309 9.990 -5.230 1.00 12.51 N ATOM 73 CZ ARG A 4 5.712 11.177 -5.267 1.00 64.23 C ATOM 74 NH1 ARG A 4 5.280 11.669 -6.420 1.00 11.01 N ATOM 75 NH2 ARG A 4 5.547 11.873 -4.150 1.00 10.11 N ATOM 0 H ARG A 4 5.952 6.488 -4.276 1.00 63.12 H new ATOM 0 HA ARG A 4 6.689 4.549 -6.256 1.00 33.04 H new ATOM 0 HB2 ARG A 4 7.128 6.470 -7.625 1.00 63.12 H new ATOM 0 HB3 ARG A 4 5.680 6.810 -6.698 1.00 63.12 H new ATOM 0 HG2 ARG A 4 7.539 7.869 -5.023 1.00 1.10 H new ATOM 0 HG3 ARG A 4 8.377 8.073 -6.548 1.00 1.10 H new ATOM 0 HD2 ARG A 4 7.011 9.755 -7.188 1.00 14.14 H new ATOM 0 HD3 ARG A 4 5.571 8.831 -6.809 1.00 14.14 H new ATOM 0 HE ARG A 4 6.630 9.640 -4.327 1.00 12.51 H new ATOM 0 HH11 ARG A 4 5.406 11.136 -7.281 1.00 11.01 H new ATOM 0 HH12 ARG A 4 4.822 12.580 -6.446 1.00 11.01 H new ATOM 0 HH21 ARG A 4 5.878 11.497 -3.261 1.00 10.11 H new ATOM 0 HH22 ARG A 4 5.089 12.784 -4.180 1.00 10.11 H new ATOM 89 N ARG A 5 8.891 4.577 -4.442 1.00 52.14 N ATOM 90 CA ARG A 5 10.292 4.373 -4.094 1.00 52.43 C ATOM 91 C ARG A 5 10.993 3.515 -5.143 1.00 44.30 C ATOM 92 O ARG A 5 12.091 3.843 -5.594 1.00 22.31 O ATOM 93 CB ARG A 5 10.407 3.713 -2.719 1.00 71.13 C ATOM 94 CG ARG A 5 10.426 2.194 -2.773 1.00 10.01 C ATOM 95 CD ARG A 5 10.502 1.588 -1.380 1.00 42.31 C ATOM 96 NE ARG A 5 11.860 1.618 -0.844 1.00 3.01 N ATOM 97 CZ ARG A 5 12.239 0.944 0.236 1.00 32.23 C ATOM 98 NH1 ARG A 5 11.366 0.191 0.892 1.00 60.15 N ATOM 99 NH2 ARG A 5 13.493 1.022 0.663 1.00 71.43 N ATOM 0 H ARG A 5 8.230 4.113 -3.819 1.00 52.14 H new ATOM 0 HA ARG A 5 10.779 5.348 -4.063 1.00 52.43 H new ATOM 0 HB2 ARG A 5 11.318 4.062 -2.233 1.00 71.13 H new ATOM 0 HB3 ARG A 5 9.571 4.036 -2.099 1.00 71.13 H new ATOM 0 HG2 ARG A 5 9.529 1.836 -3.278 1.00 10.01 H new ATOM 0 HG3 ARG A 5 11.280 1.860 -3.363 1.00 10.01 H new ATOM 0 HD2 ARG A 5 9.836 2.133 -0.711 1.00 42.31 H new ATOM 0 HD3 ARG A 5 10.148 0.558 -1.413 1.00 42.31 H new ATOM 0 HE ARG A 5 12.556 2.188 -1.325 1.00 3.01 H new ATOM 0 HH11 ARG A 5 10.401 0.129 0.567 1.00 60.15 H new ATOM 0 HH12 ARG A 5 11.660 -0.326 1.721 1.00 60.15 H new ATOM 0 HH21 ARG A 5 14.167 1.600 0.162 1.00 71.43 H new ATOM 0 HH22 ARG A 5 13.782 0.504 1.493 1.00 71.43 H new ATOM 113 N ARG A 6 10.352 2.416 -5.526 1.00 2.10 N ATOM 114 CA ARG A 6 10.915 1.510 -6.520 1.00 3.21 C ATOM 115 C ARG A 6 10.638 2.014 -7.933 1.00 63.14 C ATOM 116 O ARG A 6 11.563 2.307 -8.691 1.00 50.44 O ATOM 117 CB ARG A 6 10.337 0.105 -6.345 1.00 62.45 C ATOM 118 CG ARG A 6 10.716 -0.551 -5.027 1.00 44.45 C ATOM 119 CD ARG A 6 12.182 -0.957 -5.008 1.00 53.34 C ATOM 120 NE ARG A 6 12.368 -2.352 -5.397 1.00 61.03 N ATOM 121 CZ ARG A 6 12.088 -3.380 -4.604 1.00 0.22 C ATOM 122 NH1 ARG A 6 11.611 -3.170 -3.385 1.00 0.33 N ATOM 123 NH2 ARG A 6 12.285 -4.621 -5.030 1.00 34.15 N ATOM 0 H ARG A 6 9.442 2.131 -5.163 1.00 2.10 H new ATOM 0 HA ARG A 6 11.994 1.472 -6.372 1.00 3.21 H new ATOM 0 HB2 ARG A 6 9.251 0.157 -6.416 1.00 62.45 H new ATOM 0 HB3 ARG A 6 10.680 -0.524 -7.166 1.00 62.45 H new ATOM 0 HG2 ARG A 6 10.517 0.138 -4.206 1.00 44.45 H new ATOM 0 HG3 ARG A 6 10.092 -1.430 -4.864 1.00 44.45 H new ATOM 0 HD2 ARG A 6 12.745 -0.314 -5.684 1.00 53.34 H new ATOM 0 HD3 ARG A 6 12.588 -0.802 -4.008 1.00 53.34 H new ATOM 0 HE ARG A 6 12.733 -2.548 -6.329 1.00 61.03 H new ATOM 0 HH11 ARG A 6 11.458 -2.217 -3.054 1.00 0.33 H new ATOM 0 HH12 ARG A 6 11.397 -3.961 -2.778 1.00 0.33 H new ATOM 0 HH21 ARG A 6 12.652 -4.786 -5.967 1.00 34.15 H new ATOM 0 HH22 ARG A 6 12.070 -5.410 -4.420 1.00 34.15 H new ATOM 137 N PHE A 7 9.359 2.111 -8.281 1.00 45.03 N ATOM 138 CA PHE A 7 8.960 2.578 -9.604 1.00 64.41 C ATOM 139 C PHE A 7 7.812 3.578 -9.504 1.00 63.25 C ATOM 140 O PHE A 7 8.018 4.788 -9.599 1.00 22.13 O ATOM 141 CB PHE A 7 8.547 1.395 -10.482 1.00 35.20 C ATOM 142 CG PHE A 7 7.477 0.538 -9.868 1.00 21.54 C ATOM 143 CD1 PHE A 7 7.599 0.083 -8.564 1.00 54.23 C ATOM 144 CD2 PHE A 7 6.350 0.187 -10.593 1.00 61.42 C ATOM 145 CE1 PHE A 7 6.616 -0.706 -7.997 1.00 63.40 C ATOM 146 CE2 PHE A 7 5.364 -0.602 -10.031 1.00 22.50 C ATOM 147 CZ PHE A 7 5.497 -1.049 -8.731 1.00 2.43 C ATOM 0 H PHE A 7 8.581 1.873 -7.666 1.00 45.03 H new ATOM 0 HA PHE A 7 9.815 3.078 -10.059 1.00 64.41 H new ATOM 0 HB2 PHE A 7 8.194 1.771 -11.442 1.00 35.20 H new ATOM 0 HB3 PHE A 7 9.423 0.779 -10.684 1.00 35.20 H new ATOM 0 HD1 PHE A 7 8.471 0.348 -7.985 1.00 54.23 H new ATOM 0 HD2 PHE A 7 6.240 0.534 -11.610 1.00 61.42 H new ATOM 0 HE1 PHE A 7 6.723 -1.054 -6.980 1.00 63.40 H new ATOM 0 HE2 PHE A 7 4.491 -0.869 -10.608 1.00 22.50 H new ATOM 0 HZ PHE A 7 4.728 -1.665 -8.289 1.00 2.43 H new ATOM 157 N VAL A 8 6.602 3.063 -9.314 1.00 33.02 N ATOM 158 CA VAL A 8 5.420 3.910 -9.201 1.00 20.42 C ATOM 159 C VAL A 8 4.572 3.512 -7.998 1.00 4.34 C ATOM 160 O VAL A 8 3.474 4.031 -7.800 1.00 12.42 O ATOM 161 CB VAL A 8 4.553 3.836 -10.472 1.00 45.31 C ATOM 162 CG1 VAL A 8 5.253 3.021 -11.549 1.00 71.00 C ATOM 163 CG2 VAL A 8 3.187 3.250 -10.152 1.00 13.44 C ATOM 0 H VAL A 8 6.414 2.064 -9.235 1.00 33.02 H new ATOM 0 HA VAL A 8 5.775 4.932 -9.070 1.00 20.42 H new ATOM 0 HB VAL A 8 4.409 4.848 -10.852 1.00 45.31 H new ATOM 0 HG11 VAL A 8 4.626 2.980 -12.439 1.00 71.00 H new ATOM 0 HG12 VAL A 8 6.206 3.489 -11.798 1.00 71.00 H new ATOM 0 HG13 VAL A 8 5.430 2.010 -11.183 1.00 71.00 H new ATOM 0 HG21 VAL A 8 2.588 3.205 -11.062 1.00 13.44 H new ATOM 0 HG22 VAL A 8 3.308 2.245 -9.747 1.00 13.44 H new ATOM 0 HG23 VAL A 8 2.684 3.879 -9.417 1.00 13.44 H new ATOM 173 N VAL A 9 5.090 2.588 -7.195 1.00 64.20 N ATOM 174 CA VAL A 9 4.382 2.121 -6.009 1.00 41.21 C ATOM 175 C VAL A 9 3.771 3.287 -5.240 1.00 32.11 C ATOM 176 O VAL A 9 3.064 3.090 -4.252 1.00 45.30 O ATOM 177 CB VAL A 9 5.316 1.335 -5.070 1.00 64.35 C ATOM 178 CG1 VAL A 9 4.925 -0.135 -5.036 1.00 44.22 C ATOM 179 CG2 VAL A 9 6.766 1.499 -5.502 1.00 11.43 C ATOM 0 H VAL A 9 5.998 2.148 -7.344 1.00 64.20 H new ATOM 0 HA VAL A 9 3.587 1.460 -6.355 1.00 41.21 H new ATOM 0 HB VAL A 9 5.213 1.738 -4.062 1.00 64.35 H new ATOM 0 HG11 VAL A 9 5.596 -0.675 -4.368 1.00 44.22 H new ATOM 0 HG12 VAL A 9 3.900 -0.231 -4.677 1.00 44.22 H new ATOM 0 HG13 VAL A 9 4.998 -0.554 -6.039 1.00 44.22 H new ATOM 0 HG21 VAL A 9 7.412 0.937 -4.828 1.00 11.43 H new ATOM 0 HG22 VAL A 9 6.888 1.124 -6.518 1.00 11.43 H new ATOM 0 HG23 VAL A 9 7.038 2.554 -5.470 1.00 11.43 H new ATOM 189 N GLY A 10 4.047 4.503 -5.701 1.00 4.12 N ATOM 190 CA GLY A 10 3.517 5.684 -5.044 1.00 74.44 C ATOM 191 C GLY A 10 2.094 5.487 -4.560 1.00 12.12 C ATOM 192 O GLY A 10 1.656 6.146 -3.617 1.00 14.31 O ATOM 0 H GLY A 10 4.628 4.692 -6.518 1.00 4.12 H new ATOM 0 HA2 GLY A 10 4.153 5.942 -4.197 1.00 74.44 H new ATOM 0 HA3 GLY A 10 3.549 6.526 -5.735 1.00 74.44 H new ATOM 196 N ARG A 11 1.370 4.579 -5.207 1.00 1.43 N ATOM 197 CA ARG A 11 -0.013 4.300 -4.838 1.00 5.42 C ATOM 198 C ARG A 11 -0.224 2.806 -4.611 1.00 2.32 C ATOM 199 O ARG A 11 -0.138 2.008 -5.544 1.00 45.54 O ATOM 200 CB ARG A 11 -0.964 4.801 -5.926 1.00 10.31 C ATOM 201 CG ARG A 11 -0.255 5.270 -7.186 1.00 73.23 C ATOM 202 CD ARG A 11 -1.179 5.228 -8.393 1.00 55.32 C ATOM 203 NE ARG A 11 -1.176 6.490 -9.129 1.00 32.13 N ATOM 204 CZ ARG A 11 -1.757 7.600 -8.687 1.00 23.14 C ATOM 205 NH1 ARG A 11 -2.383 7.604 -7.518 1.00 53.01 N ATOM 206 NH2 ARG A 11 -1.711 8.709 -9.414 1.00 3.05 N ATOM 0 H ARG A 11 1.718 4.024 -5.989 1.00 1.43 H new ATOM 0 HA ARG A 11 -0.228 4.825 -3.907 1.00 5.42 H new ATOM 0 HB2 ARG A 11 -1.658 4.002 -6.186 1.00 10.31 H new ATOM 0 HB3 ARG A 11 -1.559 5.623 -5.527 1.00 10.31 H new ATOM 0 HG2 ARG A 11 0.111 6.286 -7.042 1.00 73.23 H new ATOM 0 HG3 ARG A 11 0.616 4.641 -7.371 1.00 73.23 H new ATOM 0 HD2 ARG A 11 -0.871 4.420 -9.057 1.00 55.32 H new ATOM 0 HD3 ARG A 11 -2.194 5.002 -8.065 1.00 55.32 H new ATOM 0 HE ARG A 11 -0.702 6.521 -10.032 1.00 32.13 H new ATOM 0 HH11 ARG A 11 -2.419 6.754 -6.956 1.00 53.01 H new ATOM 0 HH12 ARG A 11 -2.828 8.458 -7.181 1.00 53.01 H new ATOM 0 HH21 ARG A 11 -1.229 8.710 -10.313 1.00 3.05 H new ATOM 0 HH22 ARG A 11 -2.157 9.561 -9.074 1.00 3.05 H new