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 Set 1.1: A 1 ASP N :NH3+ -156:sc= 0.233 (180deg=-0.235) USER MOD Set 1.2: A 5 SER OG : rot 163:sc= 0.763 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -1.933 3.015 5.378 1.00 0.00 N ATOM 2 CA ASP A 1 -0.921 3.559 4.487 1.00 0.00 C ATOM 3 C ASP A 1 -1.572 3.940 3.156 1.00 0.00 C ATOM 4 O ASP A 1 -2.794 3.883 3.019 1.00 0.00 O ATOM 5 CB ASP A 1 0.172 2.527 4.199 1.00 0.00 C ATOM 6 CG ASP A 1 0.331 1.440 5.266 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.511 0.516 5.265 1.00 0.00 O ATOM 8 OD2 ASP A 1 1.292 1.559 6.056 1.00 0.00 O ATOM 0 H1 ASP A 1 -1.626 3.132 6.365 1.00 0.00 H new ATOM 0 H2 ASP A 1 -2.831 3.519 5.233 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.067 2.004 5.175 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.478 4.429 4.972 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.043 2.049 3.243 1.00 0.00 H new ATOM 0 HB3 ASP A 1 1.123 3.048 4.088 1.00 0.00 H new ATOM 13 N ARG A 2 -0.728 4.322 2.208 1.00 0.00 N ATOM 14 CA ARG A 2 -1.205 4.713 0.894 1.00 0.00 C ATOM 15 C ARG A 2 -0.787 3.679 -0.153 1.00 0.00 C ATOM 16 O ARG A 2 -1.633 2.998 -0.730 1.00 0.00 O ATOM 17 CB ARG A 2 -0.657 6.085 0.494 1.00 0.00 C ATOM 18 CG ARG A 2 -1.485 6.697 -0.638 1.00 0.00 C ATOM 19 CD ARG A 2 -1.163 6.027 -1.975 1.00 0.00 C ATOM 20 NE ARG A 2 -2.116 4.922 -2.229 1.00 0.00 N ATOM 21 CZ ARG A 2 -2.414 4.451 -3.447 1.00 0.00 C ATOM 22 NH1 ARG A 2 -1.836 4.985 -4.532 1.00 0.00 N ATOM 23 NH2 ARG A 2 -3.291 3.446 -3.580 1.00 0.00 N ATOM 0 H ARG A 2 0.284 4.369 2.325 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.293 4.768 0.940 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.667 6.750 1.357 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.382 5.988 0.178 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.547 6.586 -0.418 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.283 7.766 -0.705 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.219 6.759 -2.781 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.143 5.643 -1.963 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.574 4.492 -1.425 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.169 5.750 -4.430 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.063 4.626 -5.459 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.731 3.040 -2.754 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.518 3.087 -4.507 1.00 0.00 H new ATOM 37 N LEU A 3 0.518 3.593 -0.365 1.00 0.00 N ATOM 38 CA LEU A 3 1.059 2.653 -1.332 1.00 0.00 C ATOM 39 C LEU A 3 1.011 1.240 -0.746 1.00 0.00 C ATOM 40 O LEU A 3 0.806 0.270 -1.472 1.00 0.00 O ATOM 41 CB LEU A 3 2.459 3.086 -1.775 1.00 0.00 C ATOM 42 CG LEU A 3 3.459 1.959 -2.036 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.767 1.191 -0.750 1.00 0.00 C ATOM 44 CD2 LEU A 3 2.964 1.036 -3.152 1.00 0.00 C ATOM 0 H LEU A 3 1.217 4.159 0.116 1.00 0.00 H new ATOM 0 HA LEU A 3 0.450 2.645 -2.236 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.363 3.678 -2.685 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.874 3.743 -1.010 1.00 0.00 H new ATOM 0 HG LEU A 3 4.394 2.403 -2.377 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.481 0.395 -0.964 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.193 1.872 -0.013 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.848 0.758 -0.356 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.693 0.243 -3.318 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.009 0.597 -2.864 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.837 1.610 -4.070 1.00 0.00 H new ATOM 56 N TYR A 4 1.202 1.170 0.564 1.00 0.00 N ATOM 57 CA TYR A 4 1.182 -0.107 1.256 1.00 0.00 C ATOM 58 C TYR A 4 -0.245 -0.506 1.631 1.00 0.00 C ATOM 59 O TYR A 4 -0.476 -1.605 2.132 1.00 0.00 O ATOM 60 CB TYR A 4 1.995 0.094 2.537 1.00 0.00 C ATOM 61 CG TYR A 4 3.270 0.918 2.341 1.00 0.00 C ATOM 62 CD1 TYR A 4 3.205 2.296 2.328 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.484 0.283 2.180 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.405 3.071 2.144 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.683 1.057 1.995 1.00 0.00 C ATOM 66 CZ TYR A 4 5.586 2.414 1.988 1.00 0.00 C ATOM 67 OH TYR A 4 6.719 3.146 1.815 1.00 0.00 O ATOM 0 H TYR A 4 1.371 1.977 1.164 1.00 0.00 H new ATOM 0 HA TYR A 4 1.590 -0.893 0.620 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.367 0.586 3.280 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.264 -0.882 2.942 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.255 2.793 2.456 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.535 -0.796 2.193 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.368 4.150 2.130 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.639 0.571 1.865 1.00 0.00 H new ATOM 0 HH TYR A 4 7.486 2.544 1.718 1.00 0.00 H new ATOM 77 N SER A 5 -1.169 0.410 1.373 1.00 0.00 N ATOM 78 CA SER A 5 -2.569 0.167 1.675 1.00 0.00 C ATOM 79 C SER A 5 -3.221 -0.626 0.541 1.00 0.00 C ATOM 80 O SER A 5 -4.410 -0.933 0.597 1.00 0.00 O ATOM 81 CB SER A 5 -3.318 1.480 1.905 1.00 0.00 C ATOM 82 OG SER A 5 -3.633 1.684 3.279 1.00 0.00 O ATOM 0 H SER A 5 -0.974 1.321 0.958 1.00 0.00 H new ATOM 0 HA SER A 5 -2.624 -0.417 2.594 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.711 2.311 1.546 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.237 1.480 1.319 1.00 0.00 H new ATOM 0 HG SER A 5 -3.850 2.628 3.428 1.00 0.00 H new ATOM 88 N PHE A 6 -2.413 -0.935 -0.463 1.00 0.00 N ATOM 89 CA PHE A 6 -2.895 -1.686 -1.610 1.00 0.00 C ATOM 90 C PHE A 6 -2.955 -3.182 -1.299 1.00 0.00 C ATOM 91 O PHE A 6 -2.393 -3.995 -2.033 1.00 0.00 O ATOM 92 CB PHE A 6 -1.902 -1.452 -2.748 1.00 0.00 C ATOM 93 CG PHE A 6 -0.453 -1.784 -2.388 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.164 -2.348 -1.184 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.548 -1.514 -3.269 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.182 -2.656 -0.849 1.00 0.00 C ATOM 97 CE2 PHE A 6 1.892 -1.823 -2.934 1.00 0.00 C ATOM 98 CZ PHE A 6 2.181 -2.387 -1.731 1.00 0.00 C ATOM 0 H PHE A 6 -1.427 -0.679 -0.506 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.900 -1.357 -1.875 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.200 -2.055 -3.606 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.959 -0.408 -3.057 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.957 -2.562 -0.483 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.320 -1.064 -4.224 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.412 -3.104 0.107 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.686 -1.610 -3.635 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.204 -2.621 -1.476 1.00 0.00 H new ATOM 108 N GLY A 7 -3.641 -3.501 -0.211 1.00 0.00 N ATOM 109 CA GLY A 7 -3.782 -4.886 0.206 1.00 0.00 C ATOM 110 C GLY A 7 -2.505 -5.387 0.884 1.00 0.00 C ATOM 111 O GLY A 7 -2.553 -5.910 1.997 1.00 0.00 O ATOM 0 H GLY A 7 -4.105 -2.824 0.394 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.623 -4.979 0.893 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.007 -5.509 -0.660 1.00 0.00 H new ATOM 115 N LEU A 8 -1.394 -5.209 0.185 1.00 0.00 N ATOM 116 CA LEU A 8 -0.105 -5.637 0.707 1.00 0.00 C ATOM 117 C LEU A 8 0.387 -4.617 1.735 1.00 0.00 C ATOM 118 O LEU A 8 -0.415 -3.946 2.383 1.00 0.00 O ATOM 119 CB LEU A 8 0.882 -5.882 -0.437 1.00 0.00 C ATOM 120 CG LEU A 8 0.273 -6.371 -1.753 1.00 0.00 C ATOM 121 CD1 LEU A 8 0.482 -5.346 -2.869 1.00 0.00 C ATOM 122 CD2 LEU A 8 0.820 -7.748 -2.132 1.00 0.00 C ATOM 0 H LEU A 8 -1.358 -4.775 -0.737 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.201 -6.592 1.224 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.421 -4.954 -0.631 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.618 -6.615 -0.105 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.802 -6.479 -1.611 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.040 -5.719 -3.793 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.006 -4.405 -2.593 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.549 -5.183 -3.018 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.371 -8.072 -3.071 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.902 -7.690 -2.248 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.577 -8.465 -1.347 1.00 0.00 H new HETATM 134 N NH2 A 9 1.704 -4.534 1.856 1.00 0.00 N TER 137 NH2 A 9