USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 104 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 PHE N :NH3+ -136:sc= 0.0671 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.633 0.045 0.060 1.00 34.21 N ATOM 2 CA PHE A 1 2.328 0.056 -1.222 1.00 14.22 C ATOM 3 C PHE A 1 1.411 -0.426 -2.342 1.00 55.11 C ATOM 4 O PHE A 1 0.289 -0.872 -2.094 1.00 4.33 O ATOM 5 CB PHE A 1 3.577 -0.824 -1.156 1.00 64.22 C ATOM 6 CG PHE A 1 3.417 -2.146 -1.852 1.00 41.51 C ATOM 7 CD1 PHE A 1 2.708 -3.176 -1.256 1.00 24.11 C ATOM 8 CD2 PHE A 1 3.976 -2.357 -3.102 1.00 74.24 C ATOM 9 CE1 PHE A 1 2.559 -4.393 -1.894 1.00 33.23 C ATOM 10 CE2 PHE A 1 3.829 -3.572 -3.745 1.00 52.22 C ATOM 11 CZ PHE A 1 3.121 -4.591 -3.140 1.00 34.54 C ATOM 0 H1 PHE A 1 1.843 0.923 0.576 1.00 34.21 H new ATOM 0 H2 PHE A 1 0.608 -0.025 -0.101 1.00 34.21 H new ATOM 0 H3 PHE A 1 1.952 -0.771 0.621 1.00 34.21 H new ATOM 0 HA PHE A 1 2.626 1.082 -1.437 1.00 14.22 H new ATOM 0 HB2 PHE A 1 4.414 -0.287 -1.602 1.00 64.22 H new ATOM 0 HB3 PHE A 1 3.832 -1.001 -0.111 1.00 64.22 H new ATOM 0 HD1 PHE A 1 2.267 -3.026 -0.282 1.00 24.11 H new ATOM 0 HD2 PHE A 1 4.533 -1.564 -3.579 1.00 74.24 H new ATOM 0 HE1 PHE A 1 2.004 -5.188 -1.419 1.00 33.23 H new ATOM 0 HE2 PHE A 1 4.268 -3.724 -4.720 1.00 52.22 H new ATOM 0 HZ PHE A 1 3.007 -5.541 -3.640 1.00 34.54 H new ATOM 21 N LEU A 2 1.894 -0.333 -3.576 1.00 3.43 N ATOM 22 CA LEU A 2 1.119 -0.758 -4.736 1.00 20.32 C ATOM 23 C LEU A 2 1.711 -2.021 -5.353 1.00 64.20 C ATOM 24 O LEU A 2 2.821 -2.020 -5.886 1.00 4.53 O ATOM 25 CB LEU A 2 1.071 0.359 -5.780 1.00 32.14 C ATOM 26 CG LEU A 2 -0.168 1.255 -5.746 1.00 45.34 C ATOM 27 CD1 LEU A 2 -0.186 2.094 -4.478 1.00 21.54 C ATOM 28 CD2 LEU A 2 -0.213 2.148 -6.978 1.00 61.11 C ATOM 0 H LEU A 2 2.819 0.033 -3.799 1.00 3.43 H new ATOM 0 HA LEU A 2 0.105 -0.979 -4.403 1.00 20.32 H new ATOM 0 HB2 LEU A 2 1.953 0.987 -5.652 1.00 32.14 H new ATOM 0 HB3 LEU A 2 1.142 -0.092 -6.770 1.00 32.14 H new ATOM 0 HG LEU A 2 -1.053 0.619 -5.749 1.00 45.34 H new ATOM 0 HD11 LEU A 2 -1.075 2.725 -4.472 1.00 21.54 H new ATOM 0 HD12 LEU A 2 -0.201 1.438 -3.608 1.00 21.54 H new ATOM 0 HD13 LEU A 2 0.705 2.722 -4.444 1.00 21.54 H new ATOM 0 HD21 LEU A 2 -1.101 2.779 -6.938 1.00 61.11 H new ATOM 0 HD22 LEU A 2 0.678 2.776 -7.005 1.00 61.11 H new ATOM 0 HD23 LEU A 2 -0.248 1.529 -7.875 1.00 61.11 H new ATOM 40 N PRO A 3 0.954 -3.126 -5.283 1.00 11.13 N ATOM 41 CA PRO A 3 1.382 -4.416 -5.832 1.00 4.22 C ATOM 42 C PRO A 3 1.413 -4.415 -7.356 1.00 61.34 C ATOM 43 O PRO A 3 1.743 -5.424 -7.981 1.00 73.42 O ATOM 44 CB PRO A 3 0.320 -5.390 -5.319 1.00 35.44 C ATOM 45 CG PRO A 3 -0.889 -4.549 -5.092 1.00 44.31 C ATOM 46 CD PRO A 3 -0.379 -3.201 -4.662 1.00 54.31 C ATOM 0 HA PRO A 3 2.397 -4.672 -5.527 1.00 4.22 H new ATOM 0 HB2 PRO A 3 0.123 -6.179 -6.045 1.00 35.44 H new ATOM 0 HB3 PRO A 3 0.642 -5.877 -4.399 1.00 35.44 H new ATOM 0 HG2 PRO A 3 -1.485 -4.469 -6.001 1.00 44.31 H new ATOM 0 HG3 PRO A 3 -1.531 -4.986 -4.327 1.00 44.31 H new ATOM 0 HD2 PRO A 3 -1.029 -2.397 -5.007 1.00 54.31 H new ATOM 0 HD3 PRO A 3 -0.322 -3.121 -3.576 1.00 54.31 H new ATOM 54 N LEU A 4 1.068 -3.278 -7.950 1.00 23.10 N ATOM 55 CA LEU A 4 1.057 -3.146 -9.403 1.00 31.22 C ATOM 56 C LEU A 4 2.384 -2.590 -9.909 1.00 72.25 C ATOM 57 O LEU A 4 2.768 -2.822 -11.056 1.00 74.13 O ATOM 58 CB LEU A 4 -0.092 -2.237 -9.843 1.00 44.30 C ATOM 59 CG LEU A 4 -1.486 -2.633 -9.357 1.00 20.15 C ATOM 60 CD1 LEU A 4 -2.541 -1.716 -9.955 1.00 1.30 C ATOM 61 CD2 LEU A 4 -1.780 -4.085 -9.705 1.00 24.11 C ATOM 0 H LEU A 4 0.792 -2.434 -7.448 1.00 23.10 H new ATOM 0 HA LEU A 4 0.913 -4.137 -9.833 1.00 31.22 H new ATOM 0 HB2 LEU A 4 0.118 -1.226 -9.495 1.00 44.30 H new ATOM 0 HB3 LEU A 4 -0.105 -2.203 -10.932 1.00 44.30 H new ATOM 0 HG LEU A 4 -1.515 -2.527 -8.273 1.00 20.15 H new ATOM 0 HD11 LEU A 4 -3.527 -2.014 -9.597 1.00 1.30 H new ATOM 0 HD12 LEU A 4 -2.341 -0.687 -9.655 1.00 1.30 H new ATOM 0 HD13 LEU A 4 -2.512 -1.789 -11.042 1.00 1.30 H new ATOM 0 HD21 LEU A 4 -2.777 -4.349 -9.351 1.00 24.11 H new ATOM 0 HD22 LEU A 4 -1.732 -4.217 -10.786 1.00 24.11 H new ATOM 0 HD23 LEU A 4 -1.043 -4.730 -9.227 1.00 24.11 H new ATOM 73 N ILE A 5 3.080 -1.858 -9.047 1.00 45.10 N ATOM 74 CA ILE A 5 4.366 -1.272 -9.407 1.00 31.25 C ATOM 75 C ILE A 5 5.431 -2.349 -9.580 1.00 64.22 C ATOM 76 O ILE A 5 6.286 -2.255 -10.460 1.00 61.51 O ATOM 77 CB ILE A 5 4.841 -0.262 -8.345 1.00 70.32 C ATOM 78 CG1 ILE A 5 5.576 -0.985 -7.215 1.00 23.31 C ATOM 79 CG2 ILE A 5 3.660 0.525 -7.798 1.00 2.35 C ATOM 80 CD1 ILE A 5 5.914 -0.089 -6.044 1.00 24.41 C ATOM 0 H ILE A 5 2.776 -1.656 -8.095 1.00 45.10 H new ATOM 0 HA ILE A 5 4.222 -0.751 -10.354 1.00 31.25 H new ATOM 0 HB ILE A 5 5.533 0.438 -8.814 1.00 70.32 H new ATOM 0 HG12 ILE A 5 4.960 -1.813 -6.863 1.00 23.31 H new ATOM 0 HG13 ILE A 5 6.496 -1.417 -7.609 1.00 23.31 H new ATOM 0 HG21 ILE A 5 4.011 1.234 -7.049 1.00 2.35 H new ATOM 0 HG22 ILE A 5 3.175 1.066 -8.611 1.00 2.35 H new ATOM 0 HG23 ILE A 5 2.946 -0.161 -7.342 1.00 2.35 H new ATOM 0 HD11 ILE A 5 6.434 -0.668 -5.281 1.00 24.41 H new ATOM 0 HD12 ILE A 5 6.556 0.725 -6.382 1.00 24.41 H new ATOM 0 HD13 ILE A 5 4.996 0.323 -5.624 1.00 24.41 H new ATOM 92 N GLY A 6 5.373 -3.374 -8.735 1.00 73.00 N ATOM 93 CA GLY A 6 6.337 -4.456 -8.813 1.00 1.34 C ATOM 94 C GLY A 6 5.978 -5.477 -9.873 1.00 62.52 C ATOM 95 O GLY A 6 6.792 -6.334 -10.220 1.00 34.12 O ATOM 0 H GLY A 6 4.675 -3.474 -7.998 1.00 73.00 H new ATOM 0 HA2 GLY A 6 7.323 -4.045 -9.028 1.00 1.34 H new ATOM 0 HA3 GLY A 6 6.402 -4.951 -7.844 1.00 1.34 H new ATOM 99 N ARG A 7 4.756 -5.389 -10.389 1.00 5.32 N ATOM 100 CA ARG A 7 4.291 -6.315 -11.414 1.00 13.21 C ATOM 101 C ARG A 7 4.356 -5.673 -12.797 1.00 14.34 C ATOM 102 O ARG A 7 4.571 -6.354 -13.799 1.00 42.54 O ATOM 103 CB ARG A 7 2.859 -6.762 -11.114 1.00 71.54 C ATOM 104 CG ARG A 7 2.057 -7.110 -12.358 1.00 31.42 C ATOM 105 CD ARG A 7 1.290 -5.906 -12.881 1.00 43.13 C ATOM 106 NE ARG A 7 -0.126 -6.203 -13.081 1.00 44.04 N ATOM 107 CZ ARG A 7 -0.922 -5.489 -13.870 1.00 21.45 C ATOM 108 NH1 ARG A 7 -0.444 -4.443 -14.528 1.00 44.13 N ATOM 109 NH2 ARG A 7 -2.200 -5.823 -14.000 1.00 43.43 N ATOM 0 H ARG A 7 4.070 -4.686 -10.114 1.00 5.32 H new ATOM 0 HA ARG A 7 4.946 -7.186 -11.406 1.00 13.21 H new ATOM 0 HB2 ARG A 7 2.889 -7.631 -10.456 1.00 71.54 H new ATOM 0 HB3 ARG A 7 2.346 -5.968 -10.571 1.00 71.54 H new ATOM 0 HG2 ARG A 7 2.728 -7.480 -13.133 1.00 31.42 H new ATOM 0 HG3 ARG A 7 1.360 -7.916 -12.129 1.00 31.42 H new ATOM 0 HD2 ARG A 7 1.391 -5.079 -12.178 1.00 43.13 H new ATOM 0 HD3 ARG A 7 1.728 -5.579 -13.824 1.00 43.13 H new ATOM 0 HE ARG A 7 -0.526 -7.002 -12.588 1.00 44.04 H new ATOM 0 HH11 ARG A 7 0.538 -4.184 -14.430 1.00 44.13 H new ATOM 0 HH12 ARG A 7 -1.058 -3.897 -15.133 1.00 44.13 H new ATOM 0 HH21 ARG A 7 -2.571 -6.627 -13.494 1.00 43.43 H new ATOM 0 HH22 ARG A 7 -2.811 -5.275 -14.606 1.00 43.43 H new ATOM 123 N VAL A 8 4.167 -4.358 -12.842 1.00 50.42 N ATOM 124 CA VAL A 8 4.205 -3.623 -14.101 1.00 75.12 C ATOM 125 C VAL A 8 5.422 -4.016 -14.931 1.00 32.14 C ATOM 126 O VAL A 8 5.381 -3.995 -16.162 1.00 3.05 O ATOM 127 CB VAL A 8 4.229 -2.102 -13.863 1.00 11.32 C ATOM 128 CG1 VAL A 8 5.534 -1.685 -13.201 1.00 71.55 C ATOM 129 CG2 VAL A 8 4.023 -1.354 -15.172 1.00 32.43 C ATOM 0 H VAL A 8 3.986 -3.780 -12.021 1.00 50.42 H new ATOM 0 HA VAL A 8 3.298 -3.883 -14.646 1.00 75.12 H new ATOM 0 HB VAL A 8 3.410 -1.845 -13.191 1.00 11.32 H new ATOM 0 HG11 VAL A 8 5.532 -0.607 -13.041 1.00 71.55 H new ATOM 0 HG12 VAL A 8 5.635 -2.194 -12.242 1.00 71.55 H new ATOM 0 HG13 VAL A 8 6.371 -1.955 -13.845 1.00 71.55 H new ATOM 0 HG21 VAL A 8 4.043 -0.280 -14.985 1.00 32.43 H new ATOM 0 HG22 VAL A 8 4.819 -1.615 -15.870 1.00 32.43 H new ATOM 0 HG23 VAL A 8 3.060 -1.630 -15.601 1.00 32.43 H new ATOM 139 N LEU A 9 6.504 -4.375 -14.249 1.00 61.11 N ATOM 140 CA LEU A 9 7.735 -4.774 -14.923 1.00 30.32 C ATOM 141 C LEU A 9 7.474 -5.912 -15.904 1.00 61.52 C ATOM 142 O LEU A 9 8.029 -5.938 -17.003 1.00 2.25 O ATOM 143 CB LEU A 9 8.786 -5.201 -13.897 1.00 31.35 C ATOM 144 CG LEU A 9 8.569 -6.566 -13.242 1.00 62.21 C ATOM 145 CD1 LEU A 9 9.192 -7.668 -14.086 1.00 54.41 C ATOM 146 CD2 LEU A 9 9.146 -6.580 -11.834 1.00 62.21 C ATOM 0 H LEU A 9 6.554 -4.398 -13.230 1.00 61.11 H new ATOM 0 HA LEU A 9 8.109 -3.916 -15.482 1.00 30.32 H new ATOM 0 HB2 LEU A 9 9.761 -5.205 -14.385 1.00 31.35 H new ATOM 0 HB3 LEU A 9 8.826 -4.446 -13.112 1.00 31.35 H new ATOM 0 HG LEU A 9 7.497 -6.749 -13.176 1.00 62.21 H new ATOM 0 HD11 LEU A 9 9.028 -8.632 -13.604 1.00 54.41 H new ATOM 0 HD12 LEU A 9 8.732 -7.673 -15.074 1.00 54.41 H new ATOM 0 HD13 LEU A 9 10.263 -7.489 -14.185 1.00 54.41 H new ATOM 0 HD21 LEU A 9 8.982 -7.559 -11.383 1.00 62.21 H new ATOM 0 HD22 LEU A 9 10.216 -6.375 -11.877 1.00 62.21 H new ATOM 0 HD23 LEU A 9 8.654 -5.817 -11.232 1.00 62.21 H new ATOM 158 N SER A 10 6.624 -6.852 -15.501 1.00 2.50 N ATOM 159 CA SER A 10 6.291 -7.994 -16.344 1.00 55.51 C ATOM 160 C SER A 10 4.914 -7.817 -16.979 1.00 4.42 C ATOM 161 O SER A 10 4.658 -8.306 -18.078 1.00 52.30 O ATOM 162 CB SER A 10 6.325 -9.286 -15.526 1.00 11.21 C ATOM 163 OG SER A 10 7.383 -10.129 -15.948 1.00 53.24 O ATOM 0 H SER A 10 6.154 -6.845 -14.596 1.00 2.50 H new ATOM 0 HA SER A 10 7.034 -8.056 -17.139 1.00 55.51 H new ATOM 0 HB2 SER A 10 6.445 -9.048 -14.469 1.00 11.21 H new ATOM 0 HB3 SER A 10 5.375 -9.810 -15.629 1.00 11.21 H new ATOM 0 HG SER A 10 7.384 -10.947 -15.409 1.00 53.24 H new ATOM 169 N GLY A 11 4.032 -7.113 -16.276 1.00 53.44 N ATOM 170 CA GLY A 11 2.692 -6.883 -16.786 1.00 3.23 C ATOM 171 C GLY A 11 2.682 -5.985 -18.007 1.00 4.44 C ATOM 172 O GLY A 11 1.745 -6.021 -18.805 1.00 24.43 O ATOM 0 H GLY A 11 4.221 -6.698 -15.363 1.00 53.44 H new ATOM 0 HA2 GLY A 11 2.234 -7.839 -17.038 1.00 3.23 H new ATOM 0 HA3 GLY A 11 2.081 -6.433 -16.003 1.00 3.23 H new ATOM 176 N ILE A 12 3.726 -5.175 -18.152 1.00 12.11 N ATOM 177 CA ILE A 12 3.833 -4.263 -19.284 1.00 73.00 C ATOM 178 C ILE A 12 4.427 -4.964 -20.501 1.00 23.35 C ATOM 179 O ILE A 12 4.138 -4.603 -21.642 1.00 44.01 O ATOM 180 CB ILE A 12 4.697 -3.036 -18.939 1.00 65.21 C ATOM 181 CG1 ILE A 12 4.487 -1.929 -19.974 1.00 33.10 C ATOM 182 CG2 ILE A 12 6.166 -3.427 -18.865 1.00 71.23 C ATOM 183 CD1 ILE A 12 3.390 -0.956 -19.602 1.00 42.55 C ATOM 0 H ILE A 12 4.509 -5.132 -17.500 1.00 12.11 H new ATOM 0 HA ILE A 12 2.822 -3.930 -19.518 1.00 73.00 H new ATOM 0 HB ILE A 12 4.391 -2.658 -17.963 1.00 65.21 H new ATOM 0 HG12 ILE A 12 5.420 -1.381 -20.102 1.00 33.10 H new ATOM 0 HG13 ILE A 12 4.249 -2.382 -20.936 1.00 33.10 H new ATOM 0 HG21 ILE A 12 6.764 -2.549 -18.620 1.00 71.23 H new ATOM 0 HG22 ILE A 12 6.302 -4.185 -18.094 1.00 71.23 H new ATOM 0 HG23 ILE A 12 6.485 -3.827 -19.828 1.00 71.23 H new ATOM 0 HD11 ILE A 12 3.296 -0.199 -20.380 1.00 42.55 H new ATOM 0 HD12 ILE A 12 2.446 -1.492 -19.502 1.00 42.55 H new ATOM 0 HD13 ILE A 12 3.636 -0.475 -18.655 1.00 42.55 H new