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+ -160:sc= -0.325 (180deg=-0.355) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 23:sc= 0.547! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.340 2.455 4.357 1.00 0.00 N ATOM 2 CA ASP A 1 -1.273 3.558 4.508 1.00 0.00 C ATOM 3 C ASP A 1 -1.846 3.927 3.141 1.00 0.00 C ATOM 4 O ASP A 1 -3.053 3.836 2.923 1.00 0.00 O ATOM 5 CB ASP A 1 -0.577 4.793 5.082 1.00 0.00 C ATOM 6 CG ASP A 1 -0.164 4.682 6.551 1.00 0.00 C ATOM 7 OD1 ASP A 1 0.851 3.999 6.805 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.874 5.281 7.387 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.209 1.983 5.274 1.00 0.00 H new ATOM 0 H2 ASP A 1 -0.717 1.774 3.668 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.575 2.818 4.021 1.00 0.00 H new ATOM 0 HA ASP A 1 -2.062 3.241 5.190 1.00 0.00 H new ATOM 0 HB2 ASP A 1 0.312 5.000 4.486 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -1.242 5.650 4.971 1.00 0.00 H new ATOM 13 N ARG A 2 -0.953 4.338 2.252 1.00 0.00 N ATOM 14 CA ARG A 2 -1.354 4.724 0.909 1.00 0.00 C ATOM 15 C ARG A 2 -0.860 3.694 -0.108 1.00 0.00 C ATOM 16 O ARG A 2 -1.660 2.997 -0.732 1.00 0.00 O ATOM 17 CB ARG A 2 -0.800 6.100 0.543 1.00 0.00 C ATOM 18 CG ARG A 2 -1.564 6.702 -0.636 1.00 0.00 C ATOM 19 CD ARG A 2 -1.170 6.027 -1.952 1.00 0.00 C ATOM 20 NE ARG A 2 -2.102 4.916 -2.247 1.00 0.00 N ATOM 21 CZ ARG A 2 -2.337 4.441 -3.478 1.00 0.00 C ATOM 22 NH1 ARG A 2 -1.710 4.977 -4.534 1.00 0.00 N ATOM 23 NH2 ARG A 2 -3.198 3.430 -3.654 1.00 0.00 N ATOM 0 H ARG A 2 0.048 4.412 2.436 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.443 4.767 0.887 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.870 6.765 1.404 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.257 6.015 0.291 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.636 6.590 -0.473 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.360 7.771 -0.697 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.189 6.754 -2.764 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.150 5.649 -1.886 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.596 4.485 -1.465 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.054 5.747 -4.401 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.889 4.615 -5.471 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.675 3.021 -2.851 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.376 3.069 -4.591 1.00 0.00 H new ATOM 37 N LEU A 3 0.456 3.629 -0.244 1.00 0.00 N ATOM 38 CA LEU A 3 1.068 2.696 -1.177 1.00 0.00 C ATOM 39 C LEU A 3 1.009 1.284 -0.588 1.00 0.00 C ATOM 40 O LEU A 3 0.855 0.309 -1.323 1.00 0.00 O ATOM 41 CB LEU A 3 2.482 3.152 -1.540 1.00 0.00 C ATOM 42 CG LEU A 3 3.511 2.039 -1.755 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.779 1.283 -0.454 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.078 1.104 -2.885 1.00 0.00 C ATOM 0 H LEU A 3 1.116 4.207 0.276 1.00 0.00 H new ATOM 0 HA LEU A 3 0.514 2.675 -2.116 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.427 3.750 -2.450 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.845 3.808 -0.749 1.00 0.00 H new ATOM 0 HG LEU A 3 4.452 2.496 -2.060 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.513 0.498 -0.634 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.163 1.974 0.296 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.852 0.837 -0.095 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.826 0.322 -3.017 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.119 0.650 -2.634 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.980 1.672 -3.810 1.00 0.00 H new ATOM 56 N TYR A 4 1.134 1.219 0.727 1.00 0.00 N ATOM 57 CA TYR A 4 1.097 -0.057 1.422 1.00 0.00 C ATOM 58 C TYR A 4 -0.343 -0.474 1.726 1.00 0.00 C ATOM 59 O TYR A 4 -0.585 -1.580 2.208 1.00 0.00 O ATOM 60 CB TYR A 4 1.845 0.158 2.740 1.00 0.00 C ATOM 61 CG TYR A 4 3.110 1.006 2.606 1.00 0.00 C ATOM 62 CD1 TYR A 4 3.020 2.383 2.592 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.343 0.393 2.504 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.212 3.182 2.466 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.534 1.192 2.378 1.00 0.00 C ATOM 66 CZ TYR A 4 5.411 2.546 2.367 1.00 0.00 C ATOM 67 OH TYR A 4 6.537 3.301 2.250 1.00 0.00 O ATOM 0 H TYR A 4 1.261 2.030 1.332 1.00 0.00 H new ATOM 0 HA TYR A 4 1.546 -0.840 0.811 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.173 0.636 3.453 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.113 -0.813 3.156 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.056 2.862 2.676 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.414 -0.685 2.519 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.155 4.260 2.450 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.505 0.726 2.294 1.00 0.00 H new ATOM 0 HH TYR A 4 7.320 2.714 2.190 1.00 0.00 H new ATOM 77 N SER A 5 -1.262 0.433 1.433 1.00 0.00 N ATOM 78 CA SER A 5 -2.671 0.174 1.669 1.00 0.00 C ATOM 79 C SER A 5 -3.262 -0.619 0.499 1.00 0.00 C ATOM 80 O SER A 5 -4.449 -0.940 0.499 1.00 0.00 O ATOM 81 CB SER A 5 -3.446 1.478 1.870 1.00 0.00 C ATOM 82 OG SER A 5 -4.768 1.400 1.345 1.00 0.00 O ATOM 0 H SER A 5 -1.058 1.349 1.034 1.00 0.00 H new ATOM 0 HA SER A 5 -2.761 -0.415 2.582 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.492 1.712 2.934 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.912 2.296 1.386 1.00 0.00 H new ATOM 0 HG SER A 5 -5.047 0.462 1.299 1.00 0.00 H new ATOM 88 N PHE A 6 -2.405 -0.911 -0.467 1.00 0.00 N ATOM 89 CA PHE A 6 -2.825 -1.659 -1.640 1.00 0.00 C ATOM 90 C PHE A 6 -2.883 -3.159 -1.340 1.00 0.00 C ATOM 91 O PHE A 6 -2.270 -3.960 -2.045 1.00 0.00 O ATOM 92 CB PHE A 6 -1.781 -1.409 -2.730 1.00 0.00 C ATOM 93 CG PHE A 6 -0.348 -1.732 -2.304 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.109 -2.297 -1.092 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.688 -1.456 -3.141 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.221 -2.599 -0.697 1.00 0.00 C ATOM 97 CE2 PHE A 6 2.018 -1.758 -2.748 1.00 0.00 C ATOM 98 CZ PHE A 6 2.257 -2.323 -1.534 1.00 0.00 C ATOM 0 H PHE A 6 -1.421 -0.643 -0.462 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.819 -1.338 -1.950 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.033 -2.009 -3.605 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.832 -0.364 -3.035 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.932 -2.517 -0.428 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.499 -1.007 -4.105 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.410 -3.047 0.267 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.840 -1.539 -3.413 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.269 -2.552 -1.235 1.00 0.00 H new ATOM 108 N GLY A 7 -3.625 -3.494 -0.295 1.00 0.00 N ATOM 109 CA GLY A 7 -3.770 -4.882 0.104 1.00 0.00 C ATOM 110 C GLY A 7 -2.522 -5.375 0.841 1.00 0.00 C ATOM 111 O GLY A 7 -2.618 -5.904 1.948 1.00 0.00 O ATOM 0 H GLY A 7 -4.132 -2.827 0.287 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.643 -4.990 0.748 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.945 -5.501 -0.776 1.00 0.00 H new ATOM 115 N LEU A 8 -1.380 -5.184 0.198 1.00 0.00 N ATOM 116 CA LEU A 8 -0.115 -5.600 0.780 1.00 0.00 C ATOM 117 C LEU A 8 0.317 -4.582 1.836 1.00 0.00 C ATOM 118 O LEU A 8 -0.523 -3.920 2.446 1.00 0.00 O ATOM 119 CB LEU A 8 0.928 -5.830 -0.317 1.00 0.00 C ATOM 120 CG LEU A 8 0.389 -6.316 -1.663 1.00 0.00 C ATOM 121 CD1 LEU A 8 0.643 -5.280 -2.761 1.00 0.00 C ATOM 122 CD2 LEU A 8 0.969 -7.685 -2.025 1.00 0.00 C ATOM 0 H LEU A 8 -1.304 -4.747 -0.720 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.226 -6.557 1.289 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.467 -4.897 -0.480 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.653 -6.558 0.046 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.691 -6.436 -1.574 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.250 -5.650 -3.708 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.145 -4.346 -2.502 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.715 -5.106 -2.856 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.569 -8.007 -2.987 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.055 -7.615 -2.089 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.697 -8.410 -1.258 1.00 0.00 H new HETATM 134 N NH2 A 9 1.626 -4.486 2.020 1.00 0.00 N TER 137 NH2 A 9