USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 67 hydrogens (2 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 ASP N :NH3+ -178:sc= -0.0174 (180deg=-0.0175) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 9:sc= 0.8 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.609 2.411 4.308 1.00 0.00 N ATOM 2 CA ASP A 1 -1.572 3.493 4.428 1.00 0.00 C ATOM 3 C ASP A 1 -1.994 3.951 3.030 1.00 0.00 C ATOM 4 O ASP A 1 -3.185 3.995 2.723 1.00 0.00 O ATOM 5 CB ASP A 1 -0.966 4.694 5.155 1.00 0.00 C ATOM 6 CG ASP A 1 -0.869 4.549 6.676 1.00 0.00 C ATOM 7 OD1 ASP A 1 -1.284 3.479 7.171 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.384 5.511 7.309 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.345 2.074 5.256 1.00 0.00 H new ATOM 0 H2 ASP A 1 -1.031 1.629 3.768 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.239 2.755 3.814 1.00 0.00 H new ATOM 0 HA ASP A 1 -2.426 3.122 4.995 1.00 0.00 H new ATOM 0 HB2 ASP A 1 0.033 4.874 4.758 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -1.563 5.577 4.927 1.00 0.00 H new ATOM 13 N ARG A 2 -0.996 4.279 2.222 1.00 0.00 N ATOM 14 CA ARG A 2 -1.249 4.731 0.866 1.00 0.00 C ATOM 15 C ARG A 2 -0.798 3.671 -0.141 1.00 0.00 C ATOM 16 O ARG A 2 -1.625 2.968 -0.719 1.00 0.00 O ATOM 17 CB ARG A 2 -0.516 6.043 0.577 1.00 0.00 C ATOM 18 CG ARG A 2 -0.738 6.487 -0.871 1.00 0.00 C ATOM 19 CD ARG A 2 0.577 6.482 -1.653 1.00 0.00 C ATOM 20 NE ARG A 2 1.549 7.397 -1.015 1.00 0.00 N ATOM 21 CZ ARG A 2 2.582 7.960 -1.657 1.00 0.00 C ATOM 22 NH1 ARG A 2 2.783 7.706 -2.957 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.414 8.778 -0.999 1.00 0.00 N ATOM 0 H ARG A 2 -0.010 4.240 2.482 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.322 4.897 0.767 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.869 6.818 1.257 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.551 5.917 0.763 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.455 5.822 -1.353 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.171 7.487 -0.886 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.985 5.472 -1.688 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.398 6.789 -2.683 1.00 0.00 H new ATOM 0 HE ARG A 2 1.425 7.613 -0.026 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.150 7.084 -3.459 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.569 8.135 -3.445 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.261 8.972 -0.009 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.200 9.206 -1.488 1.00 0.00 H new ATOM 37 N LEU A 3 0.512 3.590 -0.319 1.00 0.00 N ATOM 38 CA LEU A 3 1.083 2.626 -1.245 1.00 0.00 C ATOM 39 C LEU A 3 1.052 1.235 -0.611 1.00 0.00 C ATOM 40 O LEU A 3 0.897 0.235 -1.308 1.00 0.00 O ATOM 41 CB LEU A 3 2.479 3.070 -1.686 1.00 0.00 C ATOM 42 CG LEU A 3 3.545 1.975 -1.741 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.934 1.517 -0.333 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.087 0.807 -2.615 1.00 0.00 C ATOM 0 H LEU A 3 1.195 4.176 0.162 1.00 0.00 H new ATOM 0 HA LEU A 3 0.487 2.574 -2.156 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.399 3.522 -2.675 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.822 3.850 -1.006 1.00 0.00 H new ATOM 0 HG LEU A 3 4.439 2.393 -2.204 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.693 0.738 -0.401 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.331 2.363 0.228 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.055 1.123 0.177 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.864 0.043 -2.637 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.171 0.382 -2.204 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.899 1.162 -3.628 1.00 0.00 H new ATOM 56 N TYR A 4 1.202 1.216 0.705 1.00 0.00 N ATOM 57 CA TYR A 4 1.193 -0.037 1.443 1.00 0.00 C ATOM 58 C TYR A 4 -0.236 -0.458 1.792 1.00 0.00 C ATOM 59 O TYR A 4 -0.460 -1.569 2.265 1.00 0.00 O ATOM 60 CB TYR A 4 1.965 0.229 2.736 1.00 0.00 C ATOM 61 CG TYR A 4 3.190 1.128 2.557 1.00 0.00 C ATOM 62 CD1 TYR A 4 3.042 2.500 2.539 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.442 0.567 2.415 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.195 3.346 2.369 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.595 1.412 2.246 1.00 0.00 C ATOM 66 CZ TYR A 4 5.415 2.760 2.232 1.00 0.00 C ATOM 67 OH TYR A 4 6.504 3.558 2.074 1.00 0.00 O ATOM 0 H TYR A 4 1.331 2.048 1.280 1.00 0.00 H new ATOM 0 HA TYR A 4 1.637 -0.835 0.849 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.293 0.689 3.460 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.285 -0.724 3.158 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.062 2.939 2.652 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.557 -0.507 2.431 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.093 4.421 2.351 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.581 0.985 2.133 1.00 0.00 H new ATOM 0 HH TYR A 4 7.307 3.003 1.990 1.00 0.00 H new ATOM 77 N SER A 5 -1.164 0.455 1.542 1.00 0.00 N ATOM 78 CA SER A 5 -2.565 0.191 1.823 1.00 0.00 C ATOM 79 C SER A 5 -3.200 -0.568 0.657 1.00 0.00 C ATOM 80 O SER A 5 -4.391 -0.874 0.686 1.00 0.00 O ATOM 81 CB SER A 5 -3.327 1.492 2.089 1.00 0.00 C ATOM 82 OG SER A 5 -4.734 1.326 1.936 1.00 0.00 O ATOM 0 H SER A 5 -0.973 1.377 1.149 1.00 0.00 H new ATOM 0 HA SER A 5 -2.624 -0.424 2.721 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.110 1.839 3.099 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.976 2.264 1.404 1.00 0.00 H new ATOM 0 HG SER A 5 -4.941 0.374 1.830 1.00 0.00 H new ATOM 88 N PHE A 6 -2.377 -0.849 -0.342 1.00 0.00 N ATOM 89 CA PHE A 6 -2.843 -1.567 -1.517 1.00 0.00 C ATOM 90 C PHE A 6 -2.901 -3.073 -1.252 1.00 0.00 C ATOM 91 O PHE A 6 -2.278 -3.856 -1.967 1.00 0.00 O ATOM 92 CB PHE A 6 -1.836 -1.296 -2.636 1.00 0.00 C ATOM 93 CG PHE A 6 -0.401 -1.696 -2.292 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.126 -2.286 -1.098 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.601 -1.466 -3.182 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.206 -2.659 -0.779 1.00 0.00 C ATOM 97 CE2 PHE A 6 1.933 -1.839 -2.862 1.00 0.00 C ATOM 98 CZ PHE A 6 2.208 -2.427 -1.668 1.00 0.00 C ATOM 0 H PHE A 6 -1.390 -0.593 -0.363 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.846 -1.233 -1.783 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.148 -1.836 -3.530 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.857 -0.234 -2.881 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.922 -2.471 -0.392 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.384 -1.000 -4.132 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.423 -3.127 0.170 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.729 -1.655 -3.568 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.222 -2.710 -1.426 1.00 0.00 H new ATOM 108 N GLY A 7 -3.653 -3.432 -0.222 1.00 0.00 N ATOM 109 CA GLY A 7 -3.800 -4.830 0.144 1.00 0.00 C ATOM 110 C GLY A 7 -2.536 -5.353 0.830 1.00 0.00 C ATOM 111 O GLY A 7 -2.599 -5.886 1.936 1.00 0.00 O ATOM 0 H GLY A 7 -4.167 -2.779 0.370 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.655 -4.947 0.810 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.007 -5.423 -0.747 1.00 0.00 H new ATOM 115 N LEU A 8 -1.415 -5.181 0.142 1.00 0.00 N ATOM 116 CA LEU A 8 -0.137 -5.628 0.671 1.00 0.00 C ATOM 117 C LEU A 8 0.356 -4.626 1.716 1.00 0.00 C ATOM 118 O LEU A 8 -0.442 -3.917 2.329 1.00 0.00 O ATOM 119 CB LEU A 8 0.857 -5.870 -0.466 1.00 0.00 C ATOM 120 CG LEU A 8 0.254 -6.305 -1.803 1.00 0.00 C ATOM 121 CD1 LEU A 8 0.498 -5.248 -2.884 1.00 0.00 C ATOM 122 CD2 LEU A 8 0.776 -7.681 -2.219 1.00 0.00 C ATOM 0 H LEU A 8 -1.366 -4.739 -0.776 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.248 -6.587 1.177 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.424 -4.953 -0.627 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.567 -6.632 -0.145 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.825 -6.395 -1.678 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.060 -5.582 -3.825 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.038 -4.307 -2.583 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.570 -5.102 -3.015 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.331 -7.966 -3.173 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.861 -7.643 -2.321 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.509 -8.416 -1.460 1.00 0.00 H new HETATM 134 N NH2 A 9 1.669 -4.599 1.889 1.00 0.00 N TER 137 NH2 A 9