USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 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 GLU N :NH3+ -137:sc=-0.00935 (180deg=-0.356) USER MOD Single : A 7 MET CE :methyl -128:sc= -1.32 (180deg=-4.52!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.674 8.557 -2.114 1.00 0.00 N ATOM 2 CA GLU A 1 -4.471 7.168 -2.604 1.00 0.00 C ATOM 3 C GLU A 1 -4.840 6.148 -1.531 1.00 0.00 C ATOM 4 O GLU A 1 -4.749 6.428 -0.337 1.00 0.00 O ATOM 5 CB GLU A 1 -3.005 7.003 -3.009 1.00 0.00 C ATOM 6 CG GLU A 1 -2.563 7.956 -4.108 1.00 0.00 C ATOM 7 CD GLU A 1 -3.326 7.757 -5.404 1.00 0.00 C ATOM 8 OE1 GLU A 1 -4.189 6.856 -5.455 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.055 8.499 -6.371 1.00 0.00 O ATOM 0 H1 GLU A 1 -5.127 9.125 -2.858 1.00 0.00 H new ATOM 0 H2 GLU A 1 -5.283 8.542 -1.271 1.00 0.00 H new ATOM 0 H3 GLU A 1 -3.754 8.977 -1.869 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.119 6.992 -3.462 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -2.376 7.157 -2.132 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -2.843 5.978 -3.342 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -2.697 8.983 -3.767 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -1.498 7.819 -4.295 1.00 0.00 H new ATOM 18 N GLU A 2 -5.255 4.963 -1.967 1.00 0.00 N ATOM 19 CA GLU A 2 -5.636 3.901 -1.045 1.00 0.00 C ATOM 20 C GLU A 2 -5.017 2.571 -1.465 1.00 0.00 C ATOM 21 O GLU A 2 -4.270 2.504 -2.441 1.00 0.00 O ATOM 22 CB GLU A 2 -7.161 3.762 -0.971 1.00 0.00 C ATOM 23 CG GLU A 2 -7.876 5.014 -0.479 1.00 0.00 C ATOM 24 CD GLU A 2 -7.839 6.158 -1.476 1.00 0.00 C ATOM 25 OE1 GLU A 2 -7.357 5.950 -2.609 1.00 0.00 O ATOM 26 OE2 GLU A 2 -8.317 7.259 -1.131 1.00 0.00 O ATOM 0 H GLU A 2 -5.336 4.715 -2.953 1.00 0.00 H new ATOM 0 HA GLU A 2 -5.260 4.169 -0.058 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -7.540 3.505 -1.960 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -7.408 2.932 -0.309 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -8.914 4.768 -0.258 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -7.420 5.341 0.455 1.00 0.00 H new ATOM 33 N ALA A 3 -5.333 1.516 -0.720 1.00 0.00 N ATOM 34 CA ALA A 3 -4.808 0.189 -1.015 1.00 0.00 C ATOM 35 C ALA A 3 -5.406 -0.857 -0.080 1.00 0.00 C ATOM 36 O ALA A 3 -4.759 -1.297 0.870 1.00 0.00 O ATOM 37 CB ALA A 3 -3.289 0.187 -0.911 1.00 0.00 C ATOM 0 H ALA A 3 -5.950 1.555 0.092 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.091 -0.069 -2.035 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.910 -0.811 -1.134 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.875 0.900 -1.624 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -2.993 0.470 0.099 1.00 0.00 H new ATOM 43 N ASP A 4 -6.645 -1.251 -0.358 1.00 0.00 N ATOM 44 CA ASP A 4 -7.332 -2.248 0.458 1.00 0.00 C ATOM 45 C ASP A 4 -6.531 -3.545 0.519 1.00 0.00 C ATOM 46 O ASP A 4 -6.602 -4.284 1.502 1.00 0.00 O ATOM 47 CB ASP A 4 -8.729 -2.521 -0.105 1.00 0.00 C ATOM 48 CG ASP A 4 -9.497 -3.539 0.716 1.00 0.00 C ATOM 49 OD1 ASP A 4 -9.723 -3.283 1.918 1.00 0.00 O ATOM 50 OD2 ASP A 4 -9.872 -4.591 0.158 1.00 0.00 O ATOM 0 H ASP A 4 -7.194 -0.896 -1.141 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.427 -1.854 1.470 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.292 -1.588 -0.140 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.640 -2.879 -1.131 1.00 0.00 H new ATOM 55 N ASP A 5 -5.769 -3.815 -0.536 1.00 0.00 N ATOM 56 CA ASP A 5 -4.952 -5.021 -0.602 1.00 0.00 C ATOM 57 C ASP A 5 -3.954 -5.059 0.553 1.00 0.00 C ATOM 58 O ASP A 5 -3.366 -4.039 0.910 1.00 0.00 O ATOM 59 CB ASP A 5 -4.210 -5.081 -1.941 1.00 0.00 C ATOM 60 CG ASP A 5 -3.382 -6.342 -2.099 1.00 0.00 C ATOM 61 OD1 ASP A 5 -3.401 -7.189 -1.182 1.00 0.00 O ATOM 62 OD2 ASP A 5 -2.717 -6.485 -3.146 1.00 0.00 O ATOM 0 H ASP A 5 -5.700 -3.214 -1.357 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.608 -5.888 -0.520 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.933 -5.022 -2.755 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.559 -4.211 -2.030 1.00 0.00 H new ATOM 67 N ASP A 6 -3.770 -6.241 1.134 1.00 0.00 N ATOM 68 CA ASP A 6 -2.849 -6.414 2.244 1.00 0.00 C ATOM 69 C ASP A 6 -1.442 -5.960 1.867 1.00 0.00 C ATOM 70 O ASP A 6 -0.632 -6.753 1.384 1.00 0.00 O ATOM 71 CB ASP A 6 -2.832 -7.880 2.669 1.00 0.00 C ATOM 72 CG ASP A 6 -4.198 -8.369 3.112 1.00 0.00 C ATOM 73 OD1 ASP A 6 -4.745 -7.801 4.080 1.00 0.00 O ATOM 74 OD2 ASP A 6 -4.718 -9.319 2.491 1.00 0.00 O ATOM 0 H ASP A 6 -4.251 -7.095 0.850 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.189 -5.797 3.076 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.482 -8.492 1.838 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.120 -8.011 3.484 1.00 0.00 H new ATOM 79 N MET A 7 -1.158 -4.682 2.091 1.00 0.00 N ATOM 80 CA MET A 7 0.150 -4.120 1.776 1.00 0.00 C ATOM 81 C MET A 7 0.242 -2.666 2.229 1.00 0.00 C ATOM 82 O MET A 7 -0.748 -1.934 2.210 1.00 0.00 O ATOM 83 CB MET A 7 0.424 -4.220 0.272 1.00 0.00 C ATOM 84 CG MET A 7 -0.623 -3.527 -0.586 1.00 0.00 C ATOM 85 SD MET A 7 -0.255 -3.632 -2.347 1.00 0.00 S ATOM 86 CE MET A 7 -1.647 -2.741 -3.038 1.00 0.00 C ATOM 0 H MET A 7 -1.818 -4.014 2.490 1.00 0.00 H new ATOM 0 HA MET A 7 0.904 -4.696 2.313 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.401 -3.786 0.060 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.475 -5.272 -0.010 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.598 -3.975 -0.395 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.691 -2.479 -0.294 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.123 -3.349 -3.807 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.368 -2.524 -2.250 1.00 0.00 H new ATOM 0 HE3 MET A 7 -1.299 -1.807 -3.478 1.00 0.00 H new ATOM 96 N GLY A 8 1.438 -2.255 2.639 1.00 0.00 N ATOM 97 CA GLY A 8 1.642 -0.892 3.094 1.00 0.00 C ATOM 98 C GLY A 8 2.873 -0.753 3.967 1.00 0.00 C ATOM 99 O GLY A 8 2.807 -0.952 5.181 1.00 0.00 O ATOM 0 H GLY A 8 2.271 -2.843 2.664 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.736 -0.234 2.230 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.765 -0.563 3.652 1.00 0.00 H new ATOM 103 N PHE A 9 4.002 -0.420 3.349 1.00 0.00 N ATOM 104 CA PHE A 9 5.252 -0.264 4.075 1.00 0.00 C ATOM 105 C PHE A 9 6.259 0.543 3.264 1.00 0.00 C ATOM 106 O PHE A 9 5.893 1.216 2.299 1.00 0.00 O ATOM 107 CB PHE A 9 5.818 -1.639 4.426 1.00 0.00 C ATOM 108 CG PHE A 9 6.040 -2.536 3.237 1.00 0.00 C ATOM 109 CD1 PHE A 9 6.953 -2.205 2.245 1.00 0.00 C ATOM 110 CD2 PHE A 9 5.326 -3.714 3.114 1.00 0.00 C ATOM 111 CE1 PHE A 9 7.146 -3.035 1.157 1.00 0.00 C ATOM 112 CE2 PHE A 9 5.515 -4.549 2.029 1.00 0.00 C ATOM 113 CZ PHE A 9 6.425 -4.209 1.049 1.00 0.00 C ATOM 0 H PHE A 9 4.074 -0.253 2.345 1.00 0.00 H new ATOM 0 HA PHE A 9 5.055 0.285 4.996 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.765 -1.507 4.949 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.137 -2.134 5.119 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.519 -1.289 2.324 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.611 -3.985 3.876 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.859 -2.766 0.392 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.951 -5.467 1.948 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.573 -4.859 0.199 1.00 0.00 H new ATOM 123 N GLY A 10 7.524 0.476 3.660 1.00 0.00 N ATOM 124 CA GLY A 10 8.559 1.210 2.957 1.00 0.00 C ATOM 125 C GLY A 10 8.677 0.806 1.501 1.00 0.00 C ATOM 126 O GLY A 10 9.495 -0.042 1.145 1.00 0.00 O ATOM 0 H GLY A 10 7.852 -0.073 4.455 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.346 2.277 3.017 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.515 1.047 3.454 1.00 0.00 H new ATOM 130 N LEU A 11 7.855 1.419 0.658 1.00 0.00 N ATOM 131 CA LEU A 11 7.854 1.135 -0.770 1.00 0.00 C ATOM 132 C LEU A 11 6.906 2.088 -1.481 1.00 0.00 C ATOM 133 O LEU A 11 7.306 2.843 -2.367 1.00 0.00 O ATOM 134 CB LEU A 11 7.440 -0.319 -1.013 1.00 0.00 C ATOM 135 CG LEU A 11 7.531 -0.804 -2.467 1.00 0.00 C ATOM 136 CD1 LEU A 11 7.275 -2.300 -2.549 1.00 0.00 C ATOM 137 CD2 LEU A 11 6.569 -0.041 -3.366 1.00 0.00 C ATOM 0 H LEU A 11 7.174 2.123 0.944 1.00 0.00 H new ATOM 0 HA LEU A 11 8.858 1.279 -1.169 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.065 -0.963 -0.395 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.413 -0.447 -0.670 1.00 0.00 H new ATOM 0 HG LEU A 11 8.542 -0.608 -2.823 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.344 -2.625 -3.587 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.018 -2.830 -1.953 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.279 -2.520 -2.165 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.658 -0.408 -4.388 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.548 -0.189 -3.015 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.811 1.021 -3.340 1.00 0.00 H new ATOM 148 N PHE A 12 5.652 2.048 -1.068 1.00 0.00 N ATOM 149 CA PHE A 12 4.621 2.909 -1.636 1.00 0.00 C ATOM 150 C PHE A 12 3.830 3.608 -0.529 1.00 0.00 C ATOM 151 O PHE A 12 2.842 4.290 -0.799 1.00 0.00 O ATOM 152 CB PHE A 12 3.680 2.091 -2.527 1.00 0.00 C ATOM 153 CG PHE A 12 2.952 0.992 -1.801 1.00 0.00 C ATOM 154 CD1 PHE A 12 2.021 1.287 -0.817 1.00 0.00 C ATOM 155 CD2 PHE A 12 3.207 -0.337 -2.099 1.00 0.00 C ATOM 156 CE1 PHE A 12 1.358 0.277 -0.147 1.00 0.00 C ATOM 157 CE2 PHE A 12 2.546 -1.350 -1.433 1.00 0.00 C ATOM 158 CZ PHE A 12 1.622 -1.042 -0.456 1.00 0.00 C ATOM 0 H PHE A 12 5.317 1.423 -0.334 1.00 0.00 H new ATOM 0 HA PHE A 12 5.106 3.672 -2.244 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.948 2.762 -2.978 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.257 1.654 -3.342 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.812 2.318 -0.572 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.931 -0.583 -2.861 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.634 0.519 0.617 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.752 -2.382 -1.677 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.105 -1.833 0.067 1.00 0.00 H new ATOM 168 N ASP A 13 4.269 3.430 0.717 1.00 0.00 N ATOM 169 CA ASP A 13 3.602 4.038 1.862 1.00 0.00 C ATOM 170 C ASP A 13 3.572 5.557 1.731 1.00 0.00 C ATOM 171 O ASP A 13 4.388 6.101 0.957 1.00 0.00 O ATOM 172 CB ASP A 13 4.312 3.639 3.159 1.00 0.00 C ATOM 173 CG ASP A 13 5.757 4.101 3.196 1.00 0.00 C ATOM 174 OD1 ASP A 13 6.206 4.731 2.216 1.00 0.00 O ATOM 175 OD2 ASP A 13 6.439 3.833 4.208 1.00 0.00 O ATOM 176 OXT ASP A 13 2.733 6.192 2.404 1.00 0.00 O ATOM 0 H ASP A 13 5.086 2.868 0.957 1.00 0.00 H new ATOM 0 HA ASP A 13 2.575 3.675 1.890 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.776 4.063 4.008 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.277 2.555 3.270 1.00 0.00 H new TER 181 ASP A 13