USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 59 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 7 MET CE :methyl -121:sc= -0.159 (180deg=-3.15!) USER MOD ----------------------------------------------------------------- ATOM 43 N ASP A 4 -6.856 -1.585 -0.793 1.00 0.00 N ATOM 44 CA ASP A 4 -7.371 -2.852 -0.288 1.00 0.00 C ATOM 45 C ASP A 4 -6.261 -3.895 -0.205 1.00 0.00 C ATOM 46 O ASP A 4 -6.286 -4.775 0.656 1.00 0.00 O ATOM 47 CB ASP A 4 -8.502 -3.359 -1.187 1.00 0.00 C ATOM 48 CG ASP A 4 -9.088 -4.670 -0.697 1.00 0.00 C ATOM 49 OD1 ASP A 4 -9.599 -4.703 0.442 1.00 0.00 O ATOM 50 OD2 ASP A 4 -9.037 -5.662 -1.454 1.00 0.00 O ATOM 0 HA ASP A 4 -7.762 -2.685 0.716 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.290 -2.607 -1.234 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.125 -3.489 -2.201 1.00 0.00 H new ATOM 55 N ASP A 5 -5.289 -3.790 -1.105 1.00 0.00 N ATOM 56 CA ASP A 5 -4.170 -4.725 -1.132 1.00 0.00 C ATOM 57 C ASP A 5 -3.390 -4.678 0.178 1.00 0.00 C ATOM 58 O ASP A 5 -2.956 -3.611 0.615 1.00 0.00 O ATOM 59 CB ASP A 5 -3.240 -4.405 -2.306 1.00 0.00 C ATOM 60 CG ASP A 5 -2.064 -5.359 -2.396 1.00 0.00 C ATOM 61 OD1 ASP A 5 -1.970 -6.270 -1.547 1.00 0.00 O ATOM 62 OD2 ASP A 5 -1.236 -5.194 -3.317 1.00 0.00 O ATOM 0 H ASP A 5 -5.253 -3.068 -1.824 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.571 -5.731 -1.258 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.808 -4.445 -3.236 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.869 -3.385 -2.203 1.00 0.00 H new ATOM 67 N ASP A 6 -3.217 -5.838 0.801 1.00 0.00 N ATOM 68 CA ASP A 6 -2.494 -5.936 2.056 1.00 0.00 C ATOM 69 C ASP A 6 -1.061 -5.439 1.902 1.00 0.00 C ATOM 70 O ASP A 6 -0.147 -6.221 1.637 1.00 0.00 O ATOM 71 CB ASP A 6 -2.501 -7.383 2.538 1.00 0.00 C ATOM 72 CG ASP A 6 -3.903 -7.912 2.767 1.00 0.00 C ATOM 73 OD1 ASP A 6 -4.626 -7.334 3.606 1.00 0.00 O ATOM 74 OD2 ASP A 6 -4.280 -8.902 2.107 1.00 0.00 O ATOM 0 H ASP A 6 -3.572 -6.728 0.451 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.991 -5.306 2.794 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.995 -8.010 1.803 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.933 -7.456 3.465 1.00 0.00 H new ATOM 79 N MET A 7 -0.870 -4.135 2.071 1.00 0.00 N ATOM 80 CA MET A 7 0.453 -3.534 1.952 1.00 0.00 C ATOM 81 C MET A 7 0.449 -2.101 2.474 1.00 0.00 C ATOM 82 O MET A 7 -0.580 -1.428 2.461 1.00 0.00 O ATOM 83 CB MET A 7 0.916 -3.555 0.493 1.00 0.00 C ATOM 84 CG MET A 7 -0.002 -2.794 -0.448 1.00 0.00 C ATOM 85 SD MET A 7 0.567 -2.838 -2.159 1.00 0.00 S ATOM 86 CE MET A 7 -0.710 -1.873 -2.964 1.00 0.00 C ATOM 0 H MET A 7 -1.615 -3.474 2.291 1.00 0.00 H new ATOM 0 HA MET A 7 1.146 -4.120 2.556 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.918 -3.130 0.432 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.988 -4.590 0.158 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.005 -3.217 -0.392 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.074 -1.757 -0.120 1.00 0.00 H new ATOM 0 HE1 MET A 7 -1.195 -2.478 -3.730 1.00 0.00 H new ATOM 0 HE2 MET A 7 -1.449 -1.560 -2.226 1.00 0.00 H new ATOM 0 HE3 MET A 7 -0.264 -0.993 -3.426 1.00 0.00 H new ATOM 96 N GLY A 8 1.609 -1.642 2.935 1.00 0.00 N ATOM 97 CA GLY A 8 1.718 -0.292 3.456 1.00 0.00 C ATOM 98 C GLY A 8 2.962 -0.094 4.299 1.00 0.00 C ATOM 99 O GLY A 8 2.878 0.033 5.521 1.00 0.00 O ATOM 0 H GLY A 8 2.475 -2.181 2.957 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.729 0.415 2.626 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.837 -0.065 4.056 1.00 0.00 H new ATOM 103 N PHE A 9 4.119 -0.067 3.646 1.00 0.00 N ATOM 104 CA PHE A 9 5.382 0.116 4.337 1.00 0.00 C ATOM 105 C PHE A 9 6.426 0.717 3.392 1.00 0.00 C ATOM 106 O PHE A 9 6.081 1.519 2.523 1.00 0.00 O ATOM 107 CB PHE A 9 5.831 -1.220 4.949 1.00 0.00 C ATOM 108 CG PHE A 9 5.903 -2.372 3.978 1.00 0.00 C ATOM 109 CD1 PHE A 9 6.863 -2.417 2.977 1.00 0.00 C ATOM 110 CD2 PHE A 9 4.993 -3.414 4.071 1.00 0.00 C ATOM 111 CE1 PHE A 9 6.914 -3.480 2.094 1.00 0.00 C ATOM 112 CE2 PHE A 9 5.041 -4.478 3.190 1.00 0.00 C ATOM 113 CZ PHE A 9 6.002 -4.510 2.202 1.00 0.00 C ATOM 0 H PHE A 9 4.204 -0.170 2.635 1.00 0.00 H new ATOM 0 HA PHE A 9 5.260 0.826 5.155 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.813 -1.084 5.402 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.144 -1.484 5.753 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.578 -1.613 2.887 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.237 -3.394 4.842 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.667 -3.504 1.320 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.327 -5.283 3.276 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.041 -5.341 1.513 1.00 0.00 H new ATOM 123 N GLY A 10 7.693 0.356 3.562 1.00 0.00 N ATOM 124 CA GLY A 10 8.736 0.904 2.715 1.00 0.00 C ATOM 125 C GLY A 10 8.567 0.600 1.230 1.00 0.00 C ATOM 126 O GLY A 10 9.387 1.028 0.418 1.00 0.00 O ATOM 0 H GLY A 10 8.016 -0.304 4.269 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.767 1.985 2.851 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.698 0.514 3.046 1.00 0.00 H new ATOM 130 N LEU A 11 7.515 -0.128 0.863 1.00 0.00 N ATOM 131 CA LEU A 11 7.280 -0.459 -0.539 1.00 0.00 C ATOM 132 C LEU A 11 6.930 0.797 -1.326 1.00 0.00 C ATOM 133 O LEU A 11 7.363 0.973 -2.464 1.00 0.00 O ATOM 134 CB LEU A 11 6.157 -1.500 -0.658 1.00 0.00 C ATOM 135 CG LEU A 11 5.897 -2.044 -2.068 1.00 0.00 C ATOM 136 CD1 LEU A 11 4.919 -3.209 -2.022 1.00 0.00 C ATOM 137 CD2 LEU A 11 5.395 -0.955 -3.005 1.00 0.00 C ATOM 0 H LEU A 11 6.818 -0.497 1.510 1.00 0.00 H new ATOM 0 HA LEU A 11 8.192 -0.885 -0.957 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.394 -2.339 -0.004 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.234 -1.055 -0.285 1.00 0.00 H new ATOM 0 HG LEU A 11 6.847 -2.405 -2.463 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.748 -3.581 -3.032 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.333 -4.008 -1.407 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.974 -2.874 -1.594 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.222 -1.378 -3.995 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.463 -0.543 -2.618 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.140 -0.163 -3.074 1.00 0.00 H new ATOM 148 N PHE A 12 6.146 1.666 -0.705 1.00 0.00 N ATOM 149 CA PHE A 12 5.732 2.915 -1.335 1.00 0.00 C ATOM 150 C PHE A 12 5.595 4.037 -0.308 1.00 0.00 C ATOM 151 O PHE A 12 4.927 5.041 -0.560 1.00 0.00 O ATOM 152 CB PHE A 12 4.412 2.720 -2.089 1.00 0.00 C ATOM 153 CG PHE A 12 3.291 2.178 -1.240 1.00 0.00 C ATOM 154 CD1 PHE A 12 2.810 2.888 -0.151 1.00 0.00 C ATOM 155 CD2 PHE A 12 2.719 0.951 -1.538 1.00 0.00 C ATOM 156 CE1 PHE A 12 1.781 2.385 0.624 1.00 0.00 C ATOM 157 CE2 PHE A 12 1.690 0.443 -0.766 1.00 0.00 C ATOM 158 CZ PHE A 12 1.221 1.161 0.315 1.00 0.00 C ATOM 0 H PHE A 12 5.782 1.530 0.238 1.00 0.00 H new ATOM 0 HA PHE A 12 6.506 3.204 -2.046 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.103 3.676 -2.512 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.581 2.041 -2.925 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.244 3.846 0.095 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.081 0.385 -2.383 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.416 2.949 1.470 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.254 -0.515 -1.009 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.417 0.766 0.919 1.00 0.00 H new ATOM 168 N ASP A 13 6.233 3.865 0.848 1.00 0.00 N ATOM 169 CA ASP A 13 6.180 4.868 1.909 1.00 0.00 C ATOM 170 C ASP A 13 6.535 6.253 1.377 1.00 0.00 C ATOM 171 O ASP A 13 7.083 6.333 0.257 1.00 0.00 O ATOM 172 CB ASP A 13 7.133 4.489 3.045 1.00 0.00 C ATOM 173 CG ASP A 13 8.579 4.423 2.591 1.00 0.00 C ATOM 174 OD1 ASP A 13 8.839 4.672 1.394 1.00 0.00 O ATOM 175 OD2 ASP A 13 9.452 4.123 3.432 1.00 0.00 O ATOM 176 OXT ASP A 13 6.261 7.246 2.083 1.00 0.00 O ATOM 0 H ASP A 13 6.792 3.042 1.073 1.00 0.00 H new ATOM 0 HA ASP A 13 5.159 4.898 2.290 1.00 0.00 H new ATOM 0 HB2 ASP A 13 7.041 5.218 3.851 1.00 0.00 H new ATOM 0 HB3 ASP A 13 6.839 3.522 3.454 1.00 0.00 H new