USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 71 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 1 ASP N :NH3+ 135:sc= 0.679! (180deg=-0.134) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HE2:sc= -0.626 K(o=-0.63,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.340 -5.451 6.151 1.00 0.14 N ATOM 2 CA ASP A 1 -1.458 -5.357 4.964 1.00 0.13 C ATOM 3 C ASP A 1 -1.122 -3.909 4.588 1.00 0.09 C ATOM 4 O ASP A 1 -0.651 -3.650 3.486 1.00 0.17 O ATOM 5 CB ASP A 1 -2.102 -6.086 3.779 1.00 0.29 C ATOM 6 CG ASP A 1 -2.475 -7.486 4.234 1.00 0.46 C ATOM 7 OD1 ASP A 1 -3.469 -7.548 4.990 1.00 1.84 O ATOM 8 OD2 ASP A 1 -1.670 -8.405 3.994 1.00 1.36 O ATOM 0 H1 ASP A 1 -3.095 -6.142 5.968 1.00 0.14 H new ATOM 0 H2 ASP A 1 -1.783 -5.756 6.974 1.00 0.14 H new ATOM 0 H3 ASP A 1 -2.762 -4.520 6.345 1.00 0.14 H new ATOM 0 HA ASP A 1 -0.514 -5.838 5.221 1.00 0.13 H new ATOM 0 HB2 ASP A 1 -2.986 -5.549 3.436 1.00 0.29 H new ATOM 0 HB3 ASP A 1 -1.410 -6.131 2.938 1.00 0.29 H new ATOM 15 N ARG A 2 -1.308 -2.925 5.478 1.00 0.08 N ATOM 16 CA ARG A 2 -1.192 -1.520 5.104 1.00 0.08 C ATOM 17 C ARG A 2 0.196 -1.012 5.473 1.00 0.12 C ATOM 18 O ARG A 2 0.348 0.057 6.054 1.00 0.19 O ATOM 19 CB ARG A 2 -2.308 -0.694 5.762 1.00 0.14 C ATOM 20 CG ARG A 2 -2.496 0.643 5.029 1.00 0.17 C ATOM 21 CD ARG A 2 -3.472 1.550 5.790 1.00 0.27 C ATOM 22 NE ARG A 2 -2.777 2.637 6.501 1.00 1.89 N ATOM 23 CZ ARG A 2 -2.340 3.773 5.937 1.00 3.15 C ATOM 24 NH1 ARG A 2 -2.497 3.974 4.627 1.00 3.87 N ATOM 25 NH2 ARG A 2 -1.749 4.708 6.681 1.00 4.51 N ATOM 0 H ARG A 2 -1.539 -3.082 6.459 1.00 0.08 H new ATOM 0 HA ARG A 2 -1.314 -1.413 4.026 1.00 0.08 H new ATOM 0 HB2 ARG A 2 -3.241 -1.257 5.747 1.00 0.14 H new ATOM 0 HB3 ARG A 2 -2.063 -0.510 6.808 1.00 0.14 H new ATOM 0 HG2 ARG A 2 -1.534 1.144 4.924 1.00 0.17 H new ATOM 0 HG3 ARG A 2 -2.872 0.461 4.022 1.00 0.17 H new ATOM 0 HD2 ARG A 2 -4.191 1.976 5.090 1.00 0.27 H new ATOM 0 HD3 ARG A 2 -4.038 0.953 6.505 1.00 0.27 H new ATOM 0 HE ARG A 2 -2.615 2.516 7.501 1.00 1.89 H new ATOM 0 HH11 ARG A 2 -2.950 3.263 4.053 1.00 3.87 H new ATOM 0 HH12 ARG A 2 -2.164 4.838 4.200 1.00 3.87 H new ATOM 0 HH21 ARG A 2 -1.628 4.561 7.683 1.00 4.51 H new ATOM 0 HH22 ARG A 2 -1.418 5.570 6.248 1.00 4.51 H new ATOM 39 N VAL A 3 1.208 -1.804 5.139 1.00 0.12 N ATOM 40 CA VAL A 3 2.605 -1.455 5.348 1.00 0.16 C ATOM 41 C VAL A 3 3.183 -0.934 4.042 1.00 0.13 C ATOM 42 O VAL A 3 4.105 -0.124 4.051 1.00 0.15 O ATOM 43 CB VAL A 3 3.343 -2.680 5.914 1.00 0.22 C ATOM 44 CG1 VAL A 3 4.868 -2.596 5.796 1.00 0.30 C ATOM 45 CG2 VAL A 3 2.974 -2.828 7.395 1.00 0.26 C ATOM 0 H VAL A 3 1.078 -2.720 4.709 1.00 0.12 H new ATOM 0 HA VAL A 3 2.720 -0.655 6.080 1.00 0.16 H new ATOM 0 HB VAL A 3 3.030 -3.539 5.321 1.00 0.22 H new ATOM 0 HG11 VAL A 3 5.316 -3.496 6.217 1.00 0.30 H new ATOM 0 HG12 VAL A 3 5.147 -2.508 4.746 1.00 0.30 H new ATOM 0 HG13 VAL A 3 5.228 -1.723 6.341 1.00 0.30 H new ATOM 0 HG21 VAL A 3 3.489 -3.693 7.814 1.00 0.26 H new ATOM 0 HG22 VAL A 3 3.274 -1.930 7.936 1.00 0.26 H new ATOM 0 HG23 VAL A 3 1.897 -2.966 7.490 1.00 0.26 H new ATOM 55 N TYR A 4 2.637 -1.379 2.912 1.00 0.12 N ATOM 56 CA TYR A 4 3.166 -1.020 1.619 1.00 0.14 C ATOM 57 C TYR A 4 2.038 -1.081 0.608 1.00 0.14 C ATOM 58 O TYR A 4 1.851 -2.082 -0.077 1.00 0.23 O ATOM 59 CB TYR A 4 4.286 -2.001 1.282 1.00 0.20 C ATOM 60 CG TYR A 4 4.866 -1.807 -0.105 1.00 0.37 C ATOM 61 CD1 TYR A 4 5.417 -0.565 -0.471 1.00 1.67 C ATOM 62 CD2 TYR A 4 4.792 -2.846 -1.051 1.00 1.43 C ATOM 63 CE1 TYR A 4 5.884 -0.354 -1.780 1.00 1.81 C ATOM 64 CE2 TYR A 4 5.266 -2.646 -2.359 1.00 1.44 C ATOM 65 CZ TYR A 4 5.814 -1.400 -2.731 1.00 0.79 C ATOM 66 OH TYR A 4 6.246 -1.213 -4.009 1.00 1.00 O ATOM 0 H TYR A 4 1.823 -1.993 2.877 1.00 0.12 H new ATOM 0 HA TYR A 4 3.575 -0.010 1.610 1.00 0.14 H new ATOM 0 HB2 TYR A 4 5.083 -1.896 2.018 1.00 0.20 H new ATOM 0 HB3 TYR A 4 3.905 -3.018 1.368 1.00 0.20 H new ATOM 0 HD1 TYR A 4 5.481 0.230 0.257 1.00 1.67 H new ATOM 0 HD2 TYR A 4 4.370 -3.800 -0.771 1.00 1.43 H new ATOM 0 HE1 TYR A 4 6.295 0.605 -2.060 1.00 1.81 H new ATOM 0 HE2 TYR A 4 5.211 -3.448 -3.081 1.00 1.44 H new ATOM 0 HH TYR A 4 6.122 -2.040 -4.520 1.00 1.00 H new ATOM 76 N ILE A 5 1.268 0.001 0.538 1.00 0.10 N ATOM 77 CA ILE A 5 0.184 0.132 -0.413 1.00 0.11 C ATOM 78 C ILE A 5 0.610 1.214 -1.379 1.00 0.14 C ATOM 79 O ILE A 5 1.023 2.292 -0.956 1.00 0.20 O ATOM 80 CB ILE A 5 -1.128 0.491 0.310 1.00 0.11 C ATOM 81 CG1 ILE A 5 -1.487 -0.582 1.346 1.00 0.12 C ATOM 82 CG2 ILE A 5 -2.331 0.683 -0.635 1.00 0.15 C ATOM 83 CD1 ILE A 5 -1.432 -1.999 0.757 1.00 0.13 C ATOM 0 H ILE A 5 1.384 0.812 1.145 1.00 0.10 H new ATOM 0 HA ILE A 5 -0.010 -0.801 -0.942 1.00 0.11 H new ATOM 0 HB ILE A 5 -0.935 1.449 0.793 1.00 0.11 H new ATOM 0 HG12 ILE A 5 -0.800 -0.514 2.190 1.00 0.12 H new ATOM 0 HG13 ILE A 5 -2.488 -0.390 1.733 1.00 0.12 H new ATOM 0 HG21 ILE A 5 -3.216 0.933 -0.051 1.00 0.15 H new ATOM 0 HG22 ILE A 5 -2.118 1.491 -1.336 1.00 0.15 H new ATOM 0 HG23 ILE A 5 -2.510 -0.239 -1.188 1.00 0.15 H new ATOM 0 HD11 ILE A 5 -1.694 -2.724 1.528 1.00 0.13 H new ATOM 0 HD12 ILE A 5 -2.138 -2.077 -0.069 1.00 0.13 H new ATOM 0 HD13 ILE A 5 -0.425 -2.203 0.394 1.00 0.13 H new ATOM 95 N HIS A 6 0.481 0.930 -2.670 1.00 0.14 N ATOM 96 CA HIS A 6 0.772 1.878 -3.720 1.00 0.22 C ATOM 97 C HIS A 6 -0.499 2.039 -4.563 1.00 0.25 C ATOM 98 O HIS A 6 -0.643 1.425 -5.612 1.00 0.35 O ATOM 99 CB HIS A 6 2.006 1.391 -4.497 1.00 0.29 C ATOM 100 CG HIS A 6 1.917 -0.026 -5.012 1.00 0.32 C ATOM 101 ND1 HIS A 6 1.149 -0.428 -6.077 1.00 0.33 N ATOM 102 CD2 HIS A 6 2.488 -1.147 -4.470 1.00 0.37 C ATOM 103 CE1 HIS A 6 1.198 -1.761 -6.138 1.00 0.40 C ATOM 104 NE2 HIS A 6 2.016 -2.249 -5.191 1.00 0.43 N ATOM 0 H HIS A 6 0.167 0.022 -3.013 1.00 0.14 H new ATOM 0 HA HIS A 6 1.032 2.868 -3.346 1.00 0.22 H new ATOM 0 HB2 HIS A 6 2.172 2.059 -5.342 1.00 0.29 H new ATOM 0 HB3 HIS A 6 2.880 1.472 -3.850 1.00 0.29 H new ATOM 0 HD1 HIS A 6 0.633 0.183 -6.709 1.00 0.33 H new ATOM 0 HD2 HIS A 6 3.176 -1.175 -3.638 1.00 0.37 H new ATOM 0 HE1 HIS A 6 0.655 -2.364 -6.851 1.00 0.40 H new ATOM 112 N PRO A 7 -1.485 2.818 -4.109 1.00 0.24 N ATOM 113 CA PRO A 7 -2.708 3.021 -4.862 1.00 0.28 C ATOM 114 C PRO A 7 -2.440 4.059 -5.955 1.00 0.32 C ATOM 115 O PRO A 7 -2.892 5.198 -5.863 1.00 0.59 O ATOM 116 CB PRO A 7 -3.733 3.474 -3.822 1.00 0.35 C ATOM 117 CG PRO A 7 -2.889 4.179 -2.758 1.00 0.36 C ATOM 118 CD PRO A 7 -1.494 3.567 -2.868 1.00 0.26 C ATOM 0 HA PRO A 7 -3.077 2.135 -5.378 1.00 0.28 H new ATOM 0 HB2 PRO A 7 -4.472 4.147 -4.256 1.00 0.35 H new ATOM 0 HB3 PRO A 7 -4.279 2.628 -3.404 1.00 0.35 H new ATOM 0 HG2 PRO A 7 -2.860 5.255 -2.930 1.00 0.36 H new ATOM 0 HG3 PRO A 7 -3.306 4.027 -1.763 1.00 0.36 H new ATOM 0 HD2 PRO A 7 -0.727 4.342 -2.874 1.00 0.26 H new ATOM 0 HD3 PRO A 7 -1.284 2.917 -2.018 1.00 0.26 H new ATOM 126 N PHE A 8 -1.652 3.673 -6.960 1.00 0.22 N ATOM 127 CA PHE A 8 -1.273 4.497 -8.090 1.00 0.34 C ATOM 128 C PHE A 8 -0.871 3.586 -9.244 1.00 1.33 C ATOM 129 O PHE A 8 -0.704 2.374 -8.978 1.00 2.72 O ATOM 130 CB PHE A 8 -0.131 5.444 -7.693 1.00 1.78 C ATOM 131 CG PHE A 8 -0.480 6.899 -7.919 1.00 2.80 C ATOM 132 CD1 PHE A 8 -0.608 7.386 -9.231 1.00 3.01 C ATOM 133 CD2 PHE A 8 -0.710 7.757 -6.828 1.00 4.19 C ATOM 134 CE1 PHE A 8 -0.950 8.731 -9.454 1.00 3.89 C ATOM 135 CE2 PHE A 8 -1.047 9.104 -7.050 1.00 5.14 C ATOM 136 CZ PHE A 8 -1.166 9.592 -8.363 1.00 4.77 C ATOM 137 OXT PHE A 8 -0.723 4.126 -10.362 1.00 2.45 O ATOM 0 H PHE A 8 -1.248 2.737 -7.003 1.00 0.22 H new ATOM 0 HA PHE A 8 -2.113 5.116 -8.407 1.00 0.34 H new ATOM 0 HB2 PHE A 8 0.114 5.292 -6.642 1.00 1.78 H new ATOM 0 HB3 PHE A 8 0.761 5.194 -8.268 1.00 1.78 H new ATOM 0 HD1 PHE A 8 -0.443 6.726 -10.070 1.00 3.01 H new ATOM 0 HD2 PHE A 8 -0.628 7.381 -5.819 1.00 4.19 H new ATOM 0 HE1 PHE A 8 -1.047 9.103 -10.463 1.00 3.89 H new ATOM 0 HE2 PHE A 8 -1.214 9.764 -6.212 1.00 5.14 H new ATOM 0 HZ PHE A 8 -1.423 10.627 -8.534 1.00 4.77 H new