USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 61 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.582 1.671 7.829 1.00 0.00 N ATOM 2 CA GLY A 1 0.540 0.350 7.224 1.00 0.00 C ATOM 3 C GLY A 1 0.557 0.445 5.697 1.00 0.00 C ATOM 4 O GLY A 1 -0.212 1.203 5.111 1.00 0.00 O ATOM 0 H1 GLY A 1 0.569 1.579 8.865 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.452 2.160 7.535 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.245 2.221 7.520 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.393 -0.237 7.565 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.359 -0.174 7.549 1.00 0.00 H new ATOM 8 N GLY A 2 1.444 -0.336 5.098 1.00 0.00 N ATOM 9 CA GLY A 2 1.573 -0.350 3.651 1.00 0.00 C ATOM 10 C GLY A 2 2.037 -1.721 3.155 1.00 0.00 C ATOM 11 O GLY A 2 3.233 -1.949 2.980 1.00 0.00 O ATOM 0 H GLY A 2 2.081 -0.964 5.589 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.615 -0.099 3.195 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.285 0.414 3.338 1.00 0.00 H new ATOM 15 N SER A 3 1.067 -2.597 2.941 1.00 0.00 N ATOM 16 CA SER A 3 1.361 -3.939 2.467 1.00 0.00 C ATOM 17 C SER A 3 1.981 -3.877 1.070 1.00 0.00 C ATOM 18 O SER A 3 2.992 -4.526 0.806 1.00 0.00 O ATOM 19 CB SER A 3 0.101 -4.806 2.452 1.00 0.00 C ATOM 20 OG SER A 3 0.284 -6.027 3.163 1.00 0.00 O ATOM 0 H SER A 3 0.076 -2.404 3.087 1.00 0.00 H new ATOM 0 HA SER A 3 2.074 -4.395 3.153 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.727 -4.250 2.893 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.176 -5.025 1.421 1.00 0.00 H new ATOM 0 HG SER A 3 -0.543 -6.551 3.131 1.00 0.00 H new ATOM 26 N LEU A 4 1.348 -3.091 0.212 1.00 0.00 N ATOM 27 CA LEU A 4 1.824 -2.935 -1.152 1.00 0.00 C ATOM 28 C LEU A 4 3.135 -2.145 -1.143 1.00 0.00 C ATOM 29 O LEU A 4 4.150 -2.614 -1.655 1.00 0.00 O ATOM 30 CB LEU A 4 0.738 -2.315 -2.032 1.00 0.00 C ATOM 31 CG LEU A 4 -0.458 -3.212 -2.355 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.758 -2.405 -2.385 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.230 -3.981 -3.658 1.00 0.00 C ATOM 0 H LEU A 4 0.509 -2.555 0.435 1.00 0.00 H new ATOM 0 HA LEU A 4 2.041 -3.908 -1.593 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.369 -1.415 -1.540 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.195 -2.000 -2.970 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.556 -3.950 -1.559 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.592 -3.067 -2.617 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.922 -1.942 -1.412 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.687 -1.630 -3.148 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.095 -4.611 -3.865 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.091 -3.276 -4.477 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.659 -4.605 -3.562 1.00 0.00 H new ATOM 45 N TYR A 5 3.070 -0.960 -0.556 1.00 0.00 N ATOM 46 CA TYR A 5 4.238 -0.099 -0.474 1.00 0.00 C ATOM 47 C TYR A 5 4.217 0.733 0.810 1.00 0.00 C ATOM 48 O TYR A 5 5.072 0.566 1.677 1.00 0.00 O ATOM 49 CB TYR A 5 4.156 0.840 -1.679 1.00 0.00 C ATOM 50 CG TYR A 5 3.010 0.519 -2.641 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.703 0.590 -2.206 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.286 0.157 -3.944 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.625 0.289 -3.111 1.00 0.00 C ATOM 54 CE2 TYR A 5 2.207 -0.145 -4.850 1.00 0.00 C ATOM 55 CZ TYR A 5 0.931 -0.065 -4.390 1.00 0.00 C ATOM 56 OH TYR A 5 -0.088 -0.350 -5.244 1.00 0.00 O ATOM 0 H TYR A 5 2.226 -0.575 -0.132 1.00 0.00 H new ATOM 0 HA TYR A 5 5.152 -0.692 -0.469 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.041 1.863 -1.322 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.098 0.797 -2.225 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.488 0.872 -1.186 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.309 0.100 -4.284 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.403 0.343 -2.783 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.408 -0.429 -5.872 1.00 0.00 H new ATOM 0 HH TYR A 5 0.277 -0.586 -6.122 1.00 0.00 H new ATOM 66 N SER A 6 3.228 1.613 0.889 1.00 0.00 N ATOM 67 CA SER A 6 3.085 2.473 2.052 1.00 0.00 C ATOM 68 C SER A 6 1.605 2.623 2.411 1.00 0.00 C ATOM 69 O SER A 6 1.249 2.660 3.588 1.00 0.00 O ATOM 70 CB SER A 6 3.713 3.845 1.804 1.00 0.00 C ATOM 71 OG SER A 6 3.265 4.816 2.746 1.00 0.00 O ATOM 0 H SER A 6 2.520 1.748 0.168 1.00 0.00 H new ATOM 0 HA SER A 6 3.611 2.010 2.887 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.798 3.762 1.858 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.468 4.179 0.796 1.00 0.00 H new ATOM 0 HG SER A 6 3.690 5.678 2.555 1.00 0.00 H new ATOM 77 N PHE A 7 0.783 2.707 1.376 1.00 0.00 N ATOM 78 CA PHE A 7 -0.650 2.852 1.567 1.00 0.00 C ATOM 79 C PHE A 7 -1.262 1.567 2.127 1.00 0.00 C ATOM 80 O PHE A 7 -2.057 1.610 3.064 1.00 0.00 O ATOM 81 CB PHE A 7 -1.259 3.136 0.192 1.00 0.00 C ATOM 82 CG PHE A 7 -0.286 3.781 -0.798 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.395 4.905 -0.447 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.102 3.230 -2.028 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.298 5.504 -1.366 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.801 3.829 -2.946 1.00 0.00 C ATOM 87 CZ PHE A 7 1.481 4.953 -2.596 1.00 0.00 C ATOM 0 H PHE A 7 1.082 2.677 0.401 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.851 3.656 2.275 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.626 2.201 -0.232 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.122 3.790 0.316 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.249 5.342 0.530 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.642 2.337 -2.306 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.839 6.396 -1.088 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.948 3.391 -3.922 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.167 5.409 -3.295 1.00 0.00 H new ATOM 97 N GLY A 8 -0.869 0.452 1.527 1.00 0.00 N ATOM 98 CA GLY A 8 -1.369 -0.844 1.953 1.00 0.00 C ATOM 99 C GLY A 8 -2.829 -1.032 1.536 1.00 0.00 C ATOM 100 O GLY A 8 -3.690 -1.287 2.377 1.00 0.00 O ATOM 0 H GLY A 8 -0.210 0.420 0.749 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.758 -1.635 1.518 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.282 -0.934 3.036 1.00 0.00 H new ATOM 104 N LEU A 9 -3.062 -0.900 0.239 1.00 0.00 N ATOM 105 CA LEU A 9 -4.403 -1.053 -0.299 1.00 0.00 C ATOM 106 C LEU A 9 -4.852 -2.506 -0.136 1.00 0.00 C ATOM 107 O LEU A 9 -4.521 -3.357 -0.960 1.00 0.00 O ATOM 108 CB LEU A 9 -4.461 -0.550 -1.743 1.00 0.00 C ATOM 109 CG LEU A 9 -4.114 0.925 -1.954 1.00 0.00 C ATOM 110 CD1 LEU A 9 -4.338 1.730 -0.672 1.00 0.00 C ATOM 111 CD2 LEU A 9 -2.689 1.083 -2.489 1.00 0.00 C ATOM 0 H LEU A 9 -2.345 -0.689 -0.455 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.109 -0.437 0.258 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.780 -1.152 -2.344 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.466 -0.725 -2.128 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.788 1.329 -2.710 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.084 2.775 -0.849 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.384 1.656 -0.374 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.706 1.333 0.122 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.468 2.141 -2.630 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.983 0.657 -1.776 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.599 0.563 -3.443 1.00 0.00 H new HETATM 123 N NH2 A 10 -5.596 -2.746 0.934 1.00 0.00 N TER 126 NH2 A 10