USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 PHE N :NH3+ 141:sc= 0.00714 (180deg=0) USER MOD Single : A 4 MET CE :methyl 161:sc= -0.0129 (180deg=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.814 -0.250 -0.015 1.00 0.00 N ATOM 2 CA PHE A 1 2.454 -0.196 -1.325 1.00 0.00 C ATOM 3 C PHE A 1 1.516 -0.716 -2.410 1.00 0.00 C ATOM 4 O PHE A 1 0.855 -1.740 -2.236 1.00 0.00 O ATOM 5 CB PHE A 1 3.747 -1.014 -1.318 1.00 0.00 C ATOM 6 CG PHE A 1 4.627 -0.753 -2.507 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.259 -1.194 -3.768 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.823 -0.068 -2.363 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.067 -0.956 -4.864 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.634 0.173 -3.456 1.00 0.00 C ATOM 11 CZ PHE A 1 6.256 -0.272 -4.708 1.00 0.00 C ATOM 0 H1 PHE A 1 2.510 -0.545 0.699 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.444 0.691 0.230 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.031 -0.935 -0.039 1.00 0.00 H new ATOM 0 HA PHE A 1 2.692 0.845 -1.543 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.304 -0.791 -0.408 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.497 -2.074 -1.287 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.330 -1.730 -3.896 1.00 0.00 H new ATOM 0 HD2 PHE A 1 6.125 0.281 -1.387 1.00 0.00 H new ATOM 0 HE1 PHE A 1 4.768 -1.305 -5.842 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.563 0.709 -3.331 1.00 0.00 H new ATOM 0 HZ PHE A 1 6.889 -0.085 -5.563 1.00 0.00 H new ATOM 21 N ARG A 2 1.462 -0.002 -3.530 1.00 0.00 N ATOM 22 CA ARG A 2 0.604 -0.389 -4.643 1.00 0.00 C ATOM 23 C ARG A 2 1.240 -1.515 -5.453 1.00 0.00 C ATOM 24 O ARG A 2 1.643 -1.317 -6.599 1.00 0.00 O ATOM 25 CB ARG A 2 0.333 0.814 -5.548 1.00 0.00 C ATOM 26 CG ARG A 2 1.595 1.483 -6.068 1.00 0.00 C ATOM 27 CD ARG A 2 1.472 2.998 -6.046 1.00 0.00 C ATOM 28 NE ARG A 2 0.640 3.495 -7.139 1.00 0.00 N ATOM 29 CZ ARG A 2 0.673 4.749 -7.576 1.00 0.00 C ATOM 30 NH1 ARG A 2 1.494 5.628 -7.017 1.00 0.00 N ATOM 31 NH2 ARG A 2 -0.115 5.126 -8.575 1.00 0.00 N ATOM 0 H ARG A 2 2.003 0.848 -3.690 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.341 -0.747 -4.234 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.272 0.491 -6.395 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.256 1.547 -4.997 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.447 1.177 -5.461 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.793 1.148 -7.086 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.046 3.313 -5.094 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.464 3.443 -6.114 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.001 2.844 -7.591 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.102 5.342 -6.250 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.517 6.590 -7.354 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.747 4.453 -9.008 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.089 6.089 -8.910 1.00 0.00 H new ATOM 45 N ILE A 3 1.325 -2.696 -4.849 1.00 0.00 N ATOM 46 CA ILE A 3 1.911 -3.853 -5.515 1.00 0.00 C ATOM 47 C ILE A 3 1.064 -4.289 -6.706 1.00 0.00 C ATOM 48 O ILE A 3 1.576 -4.472 -7.810 1.00 0.00 O ATOM 49 CB ILE A 3 2.065 -5.040 -4.547 1.00 0.00 C ATOM 50 CG1 ILE A 3 2.832 -4.610 -3.295 1.00 0.00 C ATOM 51 CG2 ILE A 3 2.773 -6.197 -5.237 1.00 0.00 C ATOM 52 CD1 ILE A 3 1.949 -4.417 -2.082 1.00 0.00 C ATOM 0 H ILE A 3 0.996 -2.877 -3.901 1.00 0.00 H new ATOM 0 HA ILE A 3 2.898 -3.550 -5.866 1.00 0.00 H new ATOM 0 HB ILE A 3 1.073 -5.374 -4.245 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.589 -5.360 -3.067 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.358 -3.678 -3.503 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.875 -7.029 -4.540 1.00 0.00 H new ATOM 0 HG22 ILE A 3 2.191 -6.517 -6.101 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.762 -5.875 -5.565 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.560 -4.113 -1.232 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.208 -3.646 -2.291 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.442 -5.353 -1.848 1.00 0.00 H new ATOM 64 N MET A 4 -0.234 -4.451 -6.474 1.00 0.00 N ATOM 65 CA MET A 4 -1.153 -4.862 -7.529 1.00 0.00 C ATOM 66 C MET A 4 -1.003 -3.972 -8.759 1.00 0.00 C ATOM 67 O MET A 4 -1.132 -4.436 -9.892 1.00 0.00 O ATOM 68 CB MET A 4 -2.597 -4.815 -7.025 1.00 0.00 C ATOM 69 CG MET A 4 -2.803 -5.541 -5.705 1.00 0.00 C ATOM 70 SD MET A 4 -4.039 -6.850 -5.818 1.00 0.00 S ATOM 71 CE MET A 4 -3.250 -7.961 -6.979 1.00 0.00 C ATOM 0 H MET A 4 -0.673 -4.304 -5.565 1.00 0.00 H new ATOM 0 HA MET A 4 -0.907 -5.886 -7.811 1.00 0.00 H new ATOM 0 HB2 MET A 4 -2.899 -3.774 -6.909 1.00 0.00 H new ATOM 0 HB3 MET A 4 -3.251 -5.255 -7.778 1.00 0.00 H new ATOM 0 HG2 MET A 4 -1.855 -5.969 -5.378 1.00 0.00 H new ATOM 0 HG3 MET A 4 -3.108 -4.823 -4.944 1.00 0.00 H new ATOM 0 HE1 MET A 4 -3.703 -8.949 -6.902 1.00 0.00 H new ATOM 0 HE2 MET A 4 -3.380 -7.581 -7.992 1.00 0.00 H new ATOM 0 HE3 MET A 4 -2.186 -8.030 -6.751 1.00 0.00 H new ATOM 81 N ARG A 5 -0.729 -2.692 -8.527 1.00 0.00 N ATOM 82 CA ARG A 5 -0.563 -1.737 -9.616 1.00 0.00 C ATOM 83 C ARG A 5 0.603 -2.136 -10.516 1.00 0.00 C ATOM 84 O ARG A 5 0.565 -1.923 -11.728 1.00 0.00 O ATOM 85 CB ARG A 5 -0.334 -0.331 -9.059 1.00 0.00 C ATOM 86 CG ARG A 5 -1.618 0.447 -8.821 1.00 0.00 C ATOM 87 CD ARG A 5 -2.459 -0.188 -7.725 1.00 0.00 C ATOM 88 NE ARG A 5 -3.639 -0.862 -8.260 1.00 0.00 N ATOM 89 CZ ARG A 5 -4.736 -0.222 -8.651 1.00 0.00 C ATOM 90 NH1 ARG A 5 -4.802 1.099 -8.568 1.00 0.00 N ATOM 91 NH2 ARG A 5 -5.769 -0.905 -9.128 1.00 0.00 N ATOM 0 H ARG A 5 -0.617 -2.293 -7.595 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.476 -1.740 -10.211 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.214 -0.406 -8.120 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.296 0.227 -9.752 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.377 1.474 -8.547 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.195 0.490 -9.745 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.852 -0.905 -7.172 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.770 0.580 -7.017 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.620 -1.879 -8.338 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.009 1.627 -8.203 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.645 1.587 -8.869 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.721 -1.922 -9.195 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.611 -0.413 -9.428 1.00 0.00 H new ATOM 105 N ILE A 6 1.636 -2.715 -9.914 1.00 0.00 N ATOM 106 CA ILE A 6 2.812 -3.143 -10.661 1.00 0.00 C ATOM 107 C ILE A 6 2.646 -4.568 -11.179 1.00 0.00 C ATOM 108 O ILE A 6 3.054 -4.885 -12.297 1.00 0.00 O ATOM 109 CB ILE A 6 4.086 -3.069 -9.797 1.00 0.00 C ATOM 110 CG1 ILE A 6 4.176 -1.710 -9.099 1.00 0.00 C ATOM 111 CG2 ILE A 6 5.320 -3.314 -10.652 1.00 0.00 C ATOM 112 CD1 ILE A 6 5.462 -1.511 -8.328 1.00 0.00 C ATOM 0 H ILE A 6 1.683 -2.898 -8.912 1.00 0.00 H new ATOM 0 HA ILE A 6 2.914 -2.461 -11.505 1.00 0.00 H new ATOM 0 HB ILE A 6 4.036 -3.846 -9.034 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.083 -0.921 -9.845 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.333 -1.605 -8.417 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.212 -3.259 -10.028 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.257 -4.302 -11.108 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.377 -2.557 -11.434 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.457 -0.527 -7.860 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.548 -2.279 -7.559 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.310 -1.584 -9.009 1.00 0.00 H new ATOM 124 N LEU A 7 2.041 -5.422 -10.361 1.00 0.00 N ATOM 125 CA LEU A 7 1.818 -6.814 -10.736 1.00 0.00 C ATOM 126 C LEU A 7 0.924 -6.908 -11.968 1.00 0.00 C ATOM 127 O LEU A 7 1.179 -7.704 -12.873 1.00 0.00 O ATOM 128 CB LEU A 7 1.187 -7.581 -9.573 1.00 0.00 C ATOM 129 CG LEU A 7 2.161 -8.259 -8.609 1.00 0.00 C ATOM 130 CD1 LEU A 7 1.405 -8.939 -7.478 1.00 0.00 C ATOM 131 CD2 LEU A 7 3.034 -9.262 -9.349 1.00 0.00 C ATOM 0 H LEU A 7 1.696 -5.175 -9.433 1.00 0.00 H new ATOM 0 HA LEU A 7 2.783 -7.260 -10.975 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.565 -6.890 -9.003 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.524 -8.343 -9.983 1.00 0.00 H new ATOM 0 HG LEU A 7 2.808 -7.494 -8.179 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.114 -9.416 -6.802 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.825 -8.197 -6.930 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.734 -9.692 -7.890 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.721 -9.734 -8.647 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.404 -10.024 -9.808 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.604 -8.747 -10.123 1.00 0.00 H new ATOM 143 N ARG A 8 -0.123 -6.090 -11.998 1.00 0.00 N ATOM 144 CA ARG A 8 -1.054 -6.081 -13.119 1.00 0.00 C ATOM 145 C ARG A 8 -0.314 -5.884 -14.439 1.00 0.00 C ATOM 146 O ARG A 8 -0.805 -6.266 -15.501 1.00 0.00 O ATOM 147 CB ARG A 8 -2.096 -4.976 -12.936 1.00 0.00 C ATOM 148 CG ARG A 8 -1.496 -3.581 -12.857 1.00 0.00 C ATOM 149 CD ARG A 8 -2.284 -2.588 -13.697 1.00 0.00 C ATOM 150 NE ARG A 8 -1.525 -2.129 -14.857 1.00 0.00 N ATOM 151 CZ ARG A 8 -2.000 -1.272 -15.754 1.00 0.00 C ATOM 152 NH1 ARG A 8 -3.226 -0.783 -15.624 1.00 0.00 N ATOM 153 NH2 ARG A 8 -1.249 -0.902 -16.783 1.00 0.00 N ATOM 0 H ARG A 8 -0.348 -5.425 -11.258 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.560 -7.046 -13.146 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.802 -5.012 -13.766 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.664 -5.170 -12.026 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.480 -3.249 -11.819 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.461 -3.609 -13.199 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.212 -3.052 -14.031 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.560 -1.731 -13.082 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.578 -2.486 -14.986 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.806 -1.065 -14.834 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.588 -0.125 -16.314 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.306 -1.276 -16.886 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.615 -0.244 -17.471 1.00 0.00 H new ATOM 167 N VAL A 9 0.870 -5.284 -14.364 1.00 0.00 N ATOM 168 CA VAL A 9 1.678 -5.036 -15.551 1.00 0.00 C ATOM 169 C VAL A 9 1.996 -6.337 -16.281 1.00 0.00 C ATOM 170 O VAL A 9 1.970 -6.394 -17.511 1.00 0.00 O ATOM 171 CB VAL A 9 2.997 -4.325 -15.194 1.00 0.00 C ATOM 172 CG1 VAL A 9 3.833 -4.091 -16.444 1.00 0.00 C ATOM 173 CG2 VAL A 9 2.717 -3.014 -14.476 1.00 0.00 C ATOM 0 H VAL A 9 1.291 -4.961 -13.493 1.00 0.00 H new ATOM 0 HA VAL A 9 1.091 -4.390 -16.204 1.00 0.00 H new ATOM 0 HB VAL A 9 3.566 -4.967 -14.521 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.761 -3.588 -16.172 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.063 -5.048 -16.912 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.275 -3.469 -17.144 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.660 -2.525 -14.231 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.128 -2.364 -15.123 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.162 -3.213 -13.559 1.00 0.00 H new