USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 5 LYS NZ :NH3+ 161:sc= -0.0125 (180deg=-0.213) USER MOD Single : A 7 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.622) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -44:sc= 0.467 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -11.844 2.119 -0.800 1.00 0.00 N ATOM 11 CA LEU A 2 -11.412 0.725 -0.770 1.00 0.00 C ATOM 12 C LEU A 2 -9.964 0.611 -1.220 1.00 0.00 C ATOM 13 O LEU A 2 -9.044 0.707 -0.407 1.00 0.00 O ATOM 14 CB LEU A 2 -12.313 -0.120 -1.683 1.00 0.00 C ATOM 15 CG LEU A 2 -12.027 -1.620 -1.484 1.00 0.00 C ATOM 16 CD1 LEU A 2 -13.245 -2.428 -1.937 1.00 0.00 C ATOM 17 CD2 LEU A 2 -10.805 -2.053 -2.311 1.00 0.00 C ATOM 0 HA LEU A 2 -11.490 0.355 0.252 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.360 0.089 -1.464 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.144 0.153 -2.725 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.822 -1.800 -0.429 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -13.048 -3.491 -1.798 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -14.114 -2.139 -1.345 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -13.442 -2.230 -2.991 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.619 -3.116 -2.157 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.997 -1.868 -3.368 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.931 -1.483 -1.995 1.00 0.00 H new ATOM 29 N PHE A 3 -9.761 0.401 -2.515 1.00 0.00 N ATOM 30 CA PHE A 3 -8.415 0.272 -3.040 1.00 0.00 C ATOM 31 C PHE A 3 -7.568 1.453 -2.592 1.00 0.00 C ATOM 32 O PHE A 3 -6.367 1.318 -2.367 1.00 0.00 O ATOM 33 CB PHE A 3 -8.449 0.189 -4.569 1.00 0.00 C ATOM 34 CG PHE A 3 -8.500 -1.263 -4.990 1.00 0.00 C ATOM 35 CD1 PHE A 3 -7.422 -2.113 -4.714 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.627 -1.757 -5.656 1.00 0.00 C ATOM 37 CE1 PHE A 3 -7.472 -3.457 -5.106 1.00 0.00 C ATOM 38 CE2 PHE A 3 -9.677 -3.100 -6.047 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.600 -3.950 -5.773 1.00 0.00 C ATOM 0 H PHE A 3 -10.503 0.318 -3.210 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.970 -0.645 -2.654 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.318 0.722 -4.954 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.567 0.671 -4.991 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.552 -1.733 -4.199 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -10.459 -1.102 -5.868 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -6.641 -4.113 -4.894 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -10.548 -3.480 -6.561 1.00 0.00 H new ATOM 0 HZ PHE A 3 -8.639 -4.986 -6.076 1.00 0.00 H new ATOM 49 N ASP A 4 -8.206 2.609 -2.446 1.00 0.00 N ATOM 50 CA ASP A 4 -7.494 3.797 -2.003 1.00 0.00 C ATOM 51 C ASP A 4 -6.720 3.483 -0.732 1.00 0.00 C ATOM 52 O ASP A 4 -5.675 4.077 -0.465 1.00 0.00 O ATOM 53 CB ASP A 4 -8.480 4.936 -1.740 1.00 0.00 C ATOM 54 CG ASP A 4 -9.113 5.393 -3.051 1.00 0.00 C ATOM 55 OD1 ASP A 4 -8.452 5.290 -4.071 1.00 0.00 O ATOM 56 OD2 ASP A 4 -10.248 5.838 -3.014 1.00 0.00 O ATOM 0 H ASP A 4 -9.201 2.746 -2.625 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.799 4.106 -2.784 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.255 4.605 -1.049 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.965 5.771 -1.265 1.00 0.00 H new ATOM 61 N LYS A 5 -7.237 2.535 0.046 1.00 0.00 N ATOM 62 CA LYS A 5 -6.581 2.138 1.284 1.00 0.00 C ATOM 63 C LYS A 5 -5.492 1.108 0.988 1.00 0.00 C ATOM 64 O LYS A 5 -4.455 1.081 1.651 1.00 0.00 O ATOM 65 CB LYS A 5 -7.617 1.557 2.263 1.00 0.00 C ATOM 66 CG LYS A 5 -7.577 2.323 3.593 1.00 0.00 C ATOM 67 CD LYS A 5 -6.274 2.008 4.333 1.00 0.00 C ATOM 68 CE LYS A 5 -6.403 2.432 5.798 1.00 0.00 C ATOM 69 NZ LYS A 5 -7.240 1.441 6.530 1.00 0.00 N ATOM 0 H LYS A 5 -8.101 2.033 -0.158 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.120 3.013 1.742 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.615 1.620 1.828 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.412 0.501 2.437 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.651 3.395 3.409 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.432 2.045 4.209 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.056 0.942 4.270 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.441 2.532 3.864 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.416 2.500 6.256 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.853 3.423 5.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.072 1.532 7.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.245 1.618 6.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.989 0.480 6.223 1.00 0.00 H new ATOM 83 N LEU A 6 -5.729 0.275 -0.021 1.00 0.00 N ATOM 84 CA LEU A 6 -4.751 -0.736 -0.405 1.00 0.00 C ATOM 85 C LEU A 6 -3.670 -0.103 -1.272 1.00 0.00 C ATOM 86 O LEU A 6 -2.501 -0.478 -1.198 1.00 0.00 O ATOM 87 CB LEU A 6 -5.420 -1.867 -1.192 1.00 0.00 C ATOM 88 CG LEU A 6 -6.254 -2.743 -0.255 1.00 0.00 C ATOM 89 CD1 LEU A 6 -7.410 -1.927 0.328 1.00 0.00 C ATOM 90 CD2 LEU A 6 -6.815 -3.929 -1.046 1.00 0.00 C ATOM 0 H LEU A 6 -6.581 0.280 -0.582 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.310 -1.147 0.503 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.056 -1.450 -1.973 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.661 -2.472 -1.688 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.626 -3.104 0.560 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.000 -2.556 0.994 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.012 -1.080 0.887 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.043 -1.563 -0.481 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.411 -4.558 -0.385 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.442 -3.561 -1.858 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.992 -4.513 -1.459 1.00 0.00 H new ATOM 102 N LYS A 7 -4.074 0.862 -2.094 1.00 0.00 N ATOM 103 CA LYS A 7 -3.134 1.541 -2.973 1.00 0.00 C ATOM 104 C LYS A 7 -2.293 2.533 -2.173 1.00 0.00 C ATOM 105 O LYS A 7 -1.297 3.059 -2.668 1.00 0.00 O ATOM 106 CB LYS A 7 -3.892 2.282 -4.085 1.00 0.00 C ATOM 107 CG LYS A 7 -3.919 1.428 -5.357 1.00 0.00 C ATOM 108 CD LYS A 7 -4.586 0.080 -5.060 1.00 0.00 C ATOM 109 CE LYS A 7 -5.140 -0.515 -6.356 1.00 0.00 C ATOM 110 NZ LYS A 7 -4.133 -0.361 -7.444 1.00 0.00 N ATOM 0 H LYS A 7 -5.038 1.187 -2.168 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.477 0.798 -3.424 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.910 2.499 -3.761 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.412 3.239 -4.289 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.464 1.949 -6.145 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.904 1.270 -5.722 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.864 -0.604 -4.613 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.390 0.212 -4.336 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.377 -1.569 -6.212 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.068 -0.014 -6.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.330 -1.048 -8.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.184 0.603 -7.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.181 -0.531 -7.062 1.00 0.00 H new ATOM 124 N SER A 8 -2.702 2.784 -0.932 1.00 0.00 N ATOM 125 CA SER A 8 -1.973 3.713 -0.076 1.00 0.00 C ATOM 126 C SER A 8 -0.832 2.991 0.629 1.00 0.00 C ATOM 127 O SER A 8 0.159 3.607 1.022 1.00 0.00 O ATOM 128 CB SER A 8 -2.917 4.321 0.962 1.00 0.00 C ATOM 129 OG SER A 8 -2.172 5.143 1.850 1.00 0.00 O ATOM 0 H SER A 8 -3.525 2.362 -0.501 1.00 0.00 H new ATOM 0 HA SER A 8 -1.562 4.510 -0.696 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.691 4.908 0.467 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.423 3.531 1.517 1.00 0.00 H new ATOM 0 HG SER A 8 -2.775 5.535 2.516 1.00 0.00 H new ATOM 135 N LEU A 9 -0.978 1.679 0.781 1.00 0.00 N ATOM 136 CA LEU A 9 0.048 0.875 1.433 1.00 0.00 C ATOM 137 C LEU A 9 1.124 0.478 0.429 1.00 0.00 C ATOM 138 O LEU A 9 2.300 0.367 0.775 1.00 0.00 O ATOM 139 CB LEU A 9 -0.580 -0.384 2.039 1.00 0.00 C ATOM 140 CG LEU A 9 -1.394 -0.011 3.285 1.00 0.00 C ATOM 141 CD1 LEU A 9 -2.440 -1.095 3.556 1.00 0.00 C ATOM 142 CD2 LEU A 9 -0.466 0.107 4.500 1.00 0.00 C ATOM 0 H LEU A 9 -1.792 1.153 0.464 1.00 0.00 H new ATOM 0 HA LEU A 9 0.504 1.468 2.226 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.223 -0.870 1.305 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.199 -1.099 2.303 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.889 0.945 3.113 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.018 -0.830 4.441 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.108 -1.179 2.698 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.940 -2.049 3.722 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.051 0.372 5.380 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.034 -0.847 4.670 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.280 0.880 4.314 1.00 0.00 H new ATOM 154 N VAL A 10 0.712 0.269 -0.818 1.00 0.00 N ATOM 155 CA VAL A 10 1.643 -0.112 -1.866 1.00 0.00 C ATOM 156 C VAL A 10 2.453 1.096 -2.317 1.00 0.00 C ATOM 157 O VAL A 10 3.612 0.973 -2.709 1.00 0.00 O ATOM 158 CB VAL A 10 0.880 -0.696 -3.062 1.00 0.00 C ATOM 159 CG1 VAL A 10 -0.184 -1.697 -2.581 1.00 0.00 C ATOM 160 CG2 VAL A 10 0.204 0.438 -3.838 1.00 0.00 C ATOM 0 H VAL A 10 -0.257 0.358 -1.123 1.00 0.00 H new ATOM 0 HA VAL A 10 2.322 -0.867 -1.469 1.00 0.00 H new ATOM 0 HB VAL A 10 1.584 -1.217 -3.711 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.717 -2.103 -3.441 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.299 -2.509 -2.038 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.890 -1.190 -1.923 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.338 0.024 -4.688 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.492 0.962 -3.183 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.961 1.136 -4.196 1.00 0.00 H new ATOM 170 N SER A 11 1.825 2.265 -2.259 1.00 0.00 N ATOM 171 CA SER A 11 2.488 3.502 -2.665 1.00 0.00 C ATOM 172 C SER A 11 3.192 4.153 -1.479 1.00 0.00 C ATOM 173 O SER A 11 3.312 5.376 -1.412 1.00 0.00 O ATOM 174 CB SER A 11 1.462 4.474 -3.247 1.00 0.00 C ATOM 175 OG SER A 11 2.142 5.546 -3.888 1.00 0.00 O ATOM 0 H SER A 11 0.864 2.384 -1.937 1.00 0.00 H new ATOM 0 HA SER A 11 3.233 3.259 -3.423 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.819 3.958 -3.960 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.818 4.858 -2.456 1.00 0.00 H new ATOM 0 HG SER A 11 2.880 5.851 -3.320 1.00 0.00 H new