USER MOD reduce.3.24.130724 H: found=0, std=0, add=55, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 56 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 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 8 N GLY A 2 0.696 0.104 4.763 1.00 0.00 N ATOM 9 CA GLY A 2 1.532 0.089 3.574 1.00 0.00 C ATOM 10 C GLY A 2 2.015 -1.329 3.260 1.00 0.00 C ATOM 11 O GLY A 2 3.216 -1.565 3.133 1.00 0.00 O ATOM 0 HA2 GLY A 2 0.971 0.482 2.726 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.390 0.745 3.720 1.00 0.00 H new ATOM 15 N SER A 3 1.055 -2.235 3.145 1.00 0.00 N ATOM 16 CA SER A 3 1.368 -3.622 2.848 1.00 0.00 C ATOM 17 C SER A 3 2.008 -3.730 1.464 1.00 0.00 C ATOM 18 O SER A 3 3.028 -4.398 1.297 1.00 0.00 O ATOM 19 CB SER A 3 0.116 -4.498 2.925 1.00 0.00 C ATOM 20 OG SER A 3 -0.373 -4.615 4.257 1.00 0.00 O ATOM 0 H SER A 3 0.060 -2.035 3.252 1.00 0.00 H new ATOM 0 HA SER A 3 2.075 -3.980 3.596 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.662 -4.075 2.289 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.343 -5.490 2.534 1.00 0.00 H new ATOM 0 HG SER A 3 -1.173 -5.180 4.263 1.00 0.00 H new ATOM 26 N LEU A 4 1.383 -3.064 0.504 1.00 0.00 N ATOM 27 CA LEU A 4 1.879 -3.076 -0.862 1.00 0.00 C ATOM 28 C LEU A 4 3.183 -2.279 -0.933 1.00 0.00 C ATOM 29 O LEU A 4 4.209 -2.798 -1.374 1.00 0.00 O ATOM 30 CB LEU A 4 0.801 -2.580 -1.827 1.00 0.00 C ATOM 31 CG LEU A 4 -0.374 -3.530 -2.068 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.686 -2.756 -2.205 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.111 -4.432 -3.276 1.00 0.00 C ATOM 0 H LEU A 4 0.537 -2.512 0.645 1.00 0.00 H new ATOM 0 HA LEU A 4 2.110 -4.094 -1.175 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.408 -1.637 -1.447 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.272 -2.366 -2.787 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.473 -4.179 -1.198 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.505 -3.455 -2.376 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.874 -2.193 -1.290 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.616 -2.067 -3.047 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.961 -5.097 -3.425 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.029 -3.817 -4.165 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.787 -5.025 -3.099 1.00 0.00 H new ATOM 45 N TYR A 5 3.102 -1.032 -0.493 1.00 0.00 N ATOM 46 CA TYR A 5 4.264 -0.159 -0.503 1.00 0.00 C ATOM 47 C TYR A 5 4.223 0.820 0.673 1.00 0.00 C ATOM 48 O TYR A 5 5.069 0.760 1.564 1.00 0.00 O ATOM 49 CB TYR A 5 4.187 0.631 -1.811 1.00 0.00 C ATOM 50 CG TYR A 5 3.051 0.193 -2.736 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.739 0.309 -2.322 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.337 -0.317 -3.987 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.669 -0.104 -3.193 1.00 0.00 C ATOM 54 CE2 TYR A 5 2.267 -0.729 -4.858 1.00 0.00 C ATOM 55 CZ TYR A 5 0.987 -0.603 -4.418 1.00 0.00 C ATOM 56 OH TYR A 5 -0.024 -0.992 -5.242 1.00 0.00 O ATOM 0 H TYR A 5 2.251 -0.605 -0.128 1.00 0.00 H new ATOM 0 HA TYR A 5 5.182 -0.741 -0.419 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.065 1.689 -1.578 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.134 0.529 -2.342 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.515 0.710 -1.344 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.363 -0.407 -4.312 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.362 -0.020 -2.881 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.477 -1.129 -5.839 1.00 0.00 H new ATOM 0 HH TYR A 5 0.350 -1.327 -6.084 1.00 0.00 H new ATOM 66 N SER A 6 3.231 1.697 0.638 1.00 0.00 N ATOM 67 CA SER A 6 3.069 2.687 1.689 1.00 0.00 C ATOM 68 C SER A 6 1.585 2.872 2.009 1.00 0.00 C ATOM 69 O SER A 6 1.214 3.051 3.168 1.00 0.00 O ATOM 70 CB SER A 6 3.697 4.023 1.288 1.00 0.00 C ATOM 71 OG SER A 6 3.907 4.873 2.413 1.00 0.00 O ATOM 0 H SER A 6 2.531 1.743 -0.102 1.00 0.00 H new ATOM 0 HA SER A 6 3.584 2.328 2.580 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.649 3.841 0.788 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.051 4.526 0.569 1.00 0.00 H new ATOM 0 HG SER A 6 4.311 5.715 2.116 1.00 0.00 H new ATOM 77 N PHE A 7 0.776 2.822 0.961 1.00 0.00 N ATOM 78 CA PHE A 7 -0.660 2.982 1.116 1.00 0.00 C ATOM 79 C PHE A 7 -1.275 1.770 1.817 1.00 0.00 C ATOM 80 O PHE A 7 -2.078 1.920 2.736 1.00 0.00 O ATOM 81 CB PHE A 7 -1.251 3.098 -0.290 1.00 0.00 C ATOM 82 CG PHE A 7 -0.268 3.624 -1.338 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.403 4.787 -1.117 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.066 2.930 -2.489 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.315 5.275 -2.089 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.847 3.419 -3.461 1.00 0.00 C ATOM 87 CZ PHE A 7 1.518 4.581 -3.241 1.00 0.00 C ATOM 0 H PHE A 7 1.088 2.673 0.001 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.873 3.863 1.721 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.610 2.118 -0.604 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.117 3.759 -0.255 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.242 5.338 -0.203 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.599 2.007 -2.664 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.848 6.198 -1.914 1.00 0.00 H new ATOM 0 HE2 PHE A 7 1.008 2.867 -4.375 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.212 4.953 -3.981 1.00 0.00 H new ATOM 97 N GLY A 8 -0.873 0.594 1.355 1.00 0.00 N ATOM 98 CA GLY A 8 -1.375 -0.645 1.926 1.00 0.00 C ATOM 99 C GLY A 8 -2.832 -0.884 1.525 1.00 0.00 C ATOM 100 O GLY A 8 -3.704 -1.006 2.383 1.00 0.00 O ATOM 0 H GLY A 8 -0.206 0.473 0.593 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.760 -1.480 1.590 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.295 -0.607 3.012 1.00 0.00 H new ATOM 104 N LEU A 9 -3.051 -0.942 0.219 1.00 0.00 N ATOM 105 CA LEU A 9 -4.387 -1.164 -0.307 1.00 0.00 C ATOM 106 C LEU A 9 -4.840 -2.584 0.044 1.00 0.00 C ATOM 107 O LEU A 9 -4.590 -3.522 -0.712 1.00 0.00 O ATOM 108 CB LEU A 9 -4.432 -0.857 -1.804 1.00 0.00 C ATOM 109 CG LEU A 9 -4.544 0.621 -2.183 1.00 0.00 C ATOM 110 CD1 LEU A 9 -5.503 1.356 -1.245 1.00 0.00 C ATOM 111 CD2 LEU A 9 -3.165 1.283 -2.225 1.00 0.00 C ATOM 0 H LEU A 9 -2.325 -0.839 -0.490 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.097 -0.479 0.156 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.531 -1.262 -2.265 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.279 -1.388 -2.238 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.963 0.685 -3.187 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.565 2.405 -1.536 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.492 0.903 -1.308 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.136 1.285 -0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.274 2.333 -2.497 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.696 1.209 -1.244 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.542 0.779 -2.964 1.00 0.00 H new