USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.274) USER MOD Single : A 8 SER OG : rot -32:sc= -0.694 USER MOD Single : A 11 SER OG : rot -64:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -11.897 2.008 -0.674 1.00 0.00 N ATOM 11 CA LEU A 2 -11.389 0.640 -0.630 1.00 0.00 C ATOM 12 C LEU A 2 -9.959 0.586 -1.142 1.00 0.00 C ATOM 13 O LEU A 2 -9.009 0.690 -0.367 1.00 0.00 O ATOM 14 CB LEU A 2 -12.280 -0.274 -1.484 1.00 0.00 C ATOM 15 CG LEU A 2 -11.865 -1.748 -1.310 1.00 0.00 C ATOM 16 CD1 LEU A 2 -13.052 -2.649 -1.656 1.00 0.00 C ATOM 17 CD2 LEU A 2 -10.690 -2.096 -2.243 1.00 0.00 C ATOM 0 HA LEU A 2 -11.403 0.297 0.404 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.323 -0.147 -1.195 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.203 0.010 -2.533 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.556 -1.903 -0.276 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.764 -3.693 -1.535 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.886 -2.423 -0.992 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -13.353 -2.474 -2.689 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.413 -3.141 -2.104 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.988 -1.934 -3.279 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.837 -1.460 -2.007 1.00 0.00 H new ATOM 29 N PHE A 3 -9.810 0.415 -2.447 1.00 0.00 N ATOM 30 CA PHE A 3 -8.488 0.336 -3.042 1.00 0.00 C ATOM 31 C PHE A 3 -7.638 1.515 -2.596 1.00 0.00 C ATOM 32 O PHE A 3 -6.429 1.381 -2.410 1.00 0.00 O ATOM 33 CB PHE A 3 -8.603 0.300 -4.568 1.00 0.00 C ATOM 34 CG PHE A 3 -8.600 -1.138 -5.031 1.00 0.00 C ATOM 35 CD1 PHE A 3 -7.452 -1.922 -4.867 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.745 -1.688 -5.619 1.00 0.00 C ATOM 37 CE1 PHE A 3 -7.447 -3.255 -5.294 1.00 0.00 C ATOM 38 CE2 PHE A 3 -9.741 -3.021 -6.046 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.592 -3.804 -5.884 1.00 0.00 C ATOM 0 H PHE A 3 -10.582 0.329 -3.108 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.003 -0.581 -2.708 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.520 0.796 -4.888 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.773 0.842 -5.020 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.570 -1.498 -4.411 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -10.632 -1.084 -5.743 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -6.561 -3.859 -5.169 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -10.624 -3.445 -6.500 1.00 0.00 H new ATOM 0 HZ PHE A 3 -8.589 -4.832 -6.214 1.00 0.00 H new ATOM 49 N ASP A 4 -8.273 2.664 -2.410 1.00 0.00 N ATOM 50 CA ASP A 4 -7.550 3.845 -1.967 1.00 0.00 C ATOM 51 C ASP A 4 -6.735 3.508 -0.727 1.00 0.00 C ATOM 52 O ASP A 4 -5.703 4.125 -0.461 1.00 0.00 O ATOM 53 CB ASP A 4 -8.527 4.979 -1.653 1.00 0.00 C ATOM 54 CG ASP A 4 -7.756 6.249 -1.309 1.00 0.00 C ATOM 55 OD1 ASP A 4 -7.105 6.262 -0.277 1.00 0.00 O ATOM 56 OD2 ASP A 4 -7.828 7.190 -2.083 1.00 0.00 O ATOM 0 H ASP A 4 -9.273 2.802 -2.557 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.881 4.171 -2.764 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.177 5.158 -2.510 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -9.170 4.696 -0.819 1.00 0.00 H new ATOM 61 N LYS A 5 -7.200 2.511 0.024 1.00 0.00 N ATOM 62 CA LYS A 5 -6.501 2.088 1.230 1.00 0.00 C ATOM 63 C LYS A 5 -5.406 1.084 0.870 1.00 0.00 C ATOM 64 O LYS A 5 -4.343 1.062 1.491 1.00 0.00 O ATOM 65 CB LYS A 5 -7.496 1.460 2.224 1.00 0.00 C ATOM 66 CG LYS A 5 -7.569 2.300 3.506 1.00 0.00 C ATOM 67 CD LYS A 5 -6.327 2.042 4.362 1.00 0.00 C ATOM 68 CE LYS A 5 -6.455 2.792 5.688 1.00 0.00 C ATOM 69 NZ LYS A 5 -5.165 2.713 6.431 1.00 0.00 N ATOM 0 H LYS A 5 -8.051 1.987 -0.181 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.041 2.958 1.700 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.484 1.394 1.768 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.187 0.443 2.465 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.637 3.359 3.255 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.469 2.047 4.067 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.215 0.973 4.546 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.433 2.370 3.832 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.718 3.834 5.505 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.258 2.361 6.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.252 3.223 7.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.932 1.717 6.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.409 3.144 5.861 1.00 0.00 H new ATOM 83 N LEU A 6 -5.669 0.267 -0.145 1.00 0.00 N ATOM 84 CA LEU A 6 -4.689 -0.720 -0.587 1.00 0.00 C ATOM 85 C LEU A 6 -3.643 -0.052 -1.469 1.00 0.00 C ATOM 86 O LEU A 6 -2.469 -0.420 -1.448 1.00 0.00 O ATOM 87 CB LEU A 6 -5.371 -1.841 -1.378 1.00 0.00 C ATOM 88 CG LEU A 6 -6.180 -2.733 -0.434 1.00 0.00 C ATOM 89 CD1 LEU A 6 -7.285 -1.912 0.234 1.00 0.00 C ATOM 90 CD2 LEU A 6 -6.808 -3.875 -1.236 1.00 0.00 C ATOM 0 H LEU A 6 -6.542 0.267 -0.672 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.211 -1.147 0.295 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.026 -1.414 -2.138 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.622 -2.436 -1.900 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.522 -3.140 0.334 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.858 -2.552 0.905 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.839 -1.096 0.803 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.946 -1.502 -0.530 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.386 -4.514 -0.568 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.465 -3.463 -2.002 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.021 -4.462 -1.710 1.00 0.00 H new ATOM 102 N LYS A 7 -4.081 0.938 -2.242 1.00 0.00 N ATOM 103 CA LYS A 7 -3.174 1.656 -3.127 1.00 0.00 C ATOM 104 C LYS A 7 -2.240 2.543 -2.307 1.00 0.00 C ATOM 105 O LYS A 7 -1.180 2.951 -2.783 1.00 0.00 O ATOM 106 CB LYS A 7 -3.976 2.514 -4.119 1.00 0.00 C ATOM 107 CG LYS A 7 -3.946 1.873 -5.512 1.00 0.00 C ATOM 108 CD LYS A 7 -4.633 0.503 -5.468 1.00 0.00 C ATOM 109 CE LYS A 7 -5.076 0.108 -6.879 1.00 0.00 C ATOM 110 NZ LYS A 7 -3.900 0.131 -7.793 1.00 0.00 N ATOM 0 H LYS A 7 -5.049 1.258 -2.273 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.578 0.934 -3.685 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.006 2.612 -3.777 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.558 3.520 -4.163 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.449 2.520 -6.231 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.915 1.763 -5.850 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.950 -0.246 -5.067 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.495 0.538 -4.801 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.521 -0.887 -6.867 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.842 0.796 -7.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.117 -0.415 -8.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.682 1.114 -8.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.079 -0.290 -7.313 1.00 0.00 H new ATOM 124 N SER A 8 -2.642 2.838 -1.073 1.00 0.00 N ATOM 125 CA SER A 8 -1.834 3.678 -0.197 1.00 0.00 C ATOM 126 C SER A 8 -0.672 2.885 0.392 1.00 0.00 C ATOM 127 O SER A 8 0.478 3.321 0.349 1.00 0.00 O ATOM 128 CB SER A 8 -2.699 4.231 0.935 1.00 0.00 C ATOM 129 OG SER A 8 -3.246 3.149 1.678 1.00 0.00 O ATOM 0 H SER A 8 -3.516 2.510 -0.661 1.00 0.00 H new ATOM 0 HA SER A 8 -1.432 4.502 -0.787 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.102 4.870 1.586 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.499 4.850 0.528 1.00 0.00 H new ATOM 0 HG SER A 8 -3.393 2.384 1.083 1.00 0.00 H new ATOM 135 N LEU A 9 -0.986 1.721 0.946 1.00 0.00 N ATOM 136 CA LEU A 9 0.035 0.871 1.551 1.00 0.00 C ATOM 137 C LEU A 9 1.137 0.548 0.548 1.00 0.00 C ATOM 138 O LEU A 9 2.324 0.635 0.865 1.00 0.00 O ATOM 139 CB LEU A 9 -0.599 -0.431 2.050 1.00 0.00 C ATOM 140 CG LEU A 9 -1.494 -0.143 3.263 1.00 0.00 C ATOM 141 CD1 LEU A 9 -2.537 -1.253 3.405 1.00 0.00 C ATOM 142 CD2 LEU A 9 -0.643 -0.086 4.539 1.00 0.00 C ATOM 0 H LEU A 9 -1.933 1.344 0.990 1.00 0.00 H new ATOM 0 HA LEU A 9 0.474 1.410 2.390 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.186 -0.888 1.254 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.179 -1.144 2.322 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.993 0.815 3.117 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.172 -1.047 4.267 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.150 -1.294 2.504 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.034 -2.210 3.545 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.285 0.119 5.396 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.139 -1.042 4.683 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.101 0.706 4.445 1.00 0.00 H new ATOM 154 N VAL A 10 0.738 0.171 -0.660 1.00 0.00 N ATOM 155 CA VAL A 10 1.701 -0.168 -1.703 1.00 0.00 C ATOM 156 C VAL A 10 2.392 1.085 -2.229 1.00 0.00 C ATOM 157 O VAL A 10 3.500 1.019 -2.760 1.00 0.00 O ATOM 158 CB VAL A 10 0.994 -0.889 -2.852 1.00 0.00 C ATOM 159 CG1 VAL A 10 0.102 0.100 -3.606 1.00 0.00 C ATOM 160 CG2 VAL A 10 2.037 -1.468 -3.810 1.00 0.00 C ATOM 0 H VAL A 10 -0.239 0.092 -0.942 1.00 0.00 H new ATOM 0 HA VAL A 10 2.456 -0.826 -1.272 1.00 0.00 H new ATOM 0 HB VAL A 10 0.381 -1.696 -2.450 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.401 -0.415 -4.424 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.642 0.512 -2.924 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.713 0.908 -4.007 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.533 -1.982 -4.629 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.651 -0.661 -4.211 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.671 -2.174 -3.274 1.00 0.00 H new ATOM 170 N SER A 11 1.727 2.223 -2.078 1.00 0.00 N ATOM 171 CA SER A 11 2.283 3.492 -2.542 1.00 0.00 C ATOM 172 C SER A 11 3.119 4.142 -1.445 1.00 0.00 C ATOM 173 O SER A 11 2.961 5.328 -1.152 1.00 0.00 O ATOM 174 CB SER A 11 1.153 4.437 -2.951 1.00 0.00 C ATOM 175 OG SER A 11 1.699 5.706 -3.282 1.00 0.00 O ATOM 0 H SER A 11 0.808 2.296 -1.641 1.00 0.00 H new ATOM 0 HA SER A 11 2.922 3.295 -3.403 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.612 4.027 -3.804 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.435 4.538 -2.137 1.00 0.00 H new ATOM 0 HG SER A 11 2.109 6.103 -2.486 1.00 0.00 H new