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+ -133:sc= -2.65! (180deg=-5.53!) USER MOD Single : A 3 SER OG : rot 14:sc= 0.714 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -5.918 -0.200 3.618 1.00 0.00 N ATOM 2 CA GLU A 1 -6.696 1.041 3.365 1.00 0.00 C ATOM 3 C GLU A 1 -6.565 1.460 1.897 1.00 0.00 C ATOM 4 O GLU A 1 -7.555 1.851 1.268 1.00 0.00 O ATOM 5 CB GLU A 1 -6.165 2.138 4.309 1.00 0.00 C ATOM 6 CG GLU A 1 -7.010 3.412 4.350 1.00 0.00 C ATOM 7 CD GLU A 1 -6.449 4.461 5.294 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.308 4.918 5.067 1.00 0.00 O ATOM 9 OE2 GLU A 1 -7.153 4.825 6.259 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.502 -0.873 4.154 1.00 0.00 H new ATOM 0 H2 GLU A 1 -5.641 -0.627 2.711 1.00 0.00 H new ATOM 0 H3 GLU A 1 -5.065 0.031 4.166 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.755 0.874 3.560 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -6.099 1.730 5.317 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.152 2.400 4.005 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -7.076 3.831 3.346 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -8.025 3.159 4.657 1.00 0.00 H new ATOM 18 N GLU A 2 -5.332 1.372 1.374 1.00 0.00 N ATOM 19 CA GLU A 2 -5.035 1.735 -0.014 1.00 0.00 C ATOM 20 C GLU A 2 -5.087 0.513 -0.938 1.00 0.00 C ATOM 21 O GLU A 2 -6.016 0.391 -1.743 1.00 0.00 O ATOM 22 CB GLU A 2 -3.663 2.432 -0.102 1.00 0.00 C ATOM 23 CG GLU A 2 -3.590 3.804 0.579 1.00 0.00 C ATOM 24 CD GLU A 2 -3.636 3.752 2.104 1.00 0.00 C ATOM 25 OE1 GLU A 2 -2.722 3.153 2.706 1.00 0.00 O ATOM 26 OE2 GLU A 2 -4.587 4.312 2.688 1.00 0.00 O ATOM 0 H GLU A 2 -4.520 1.049 1.900 1.00 0.00 H new ATOM 0 HA GLU A 2 -5.803 2.431 -0.352 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -2.912 1.781 0.345 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -3.399 2.550 -1.153 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -2.670 4.301 0.272 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.417 4.418 0.223 1.00 0.00 H new ATOM 33 N SER A 3 -4.083 -0.396 -0.814 1.00 0.00 N ATOM 34 CA SER A 3 -3.981 -1.638 -1.626 1.00 0.00 C ATOM 35 C SER A 3 -4.055 -1.388 -3.140 1.00 0.00 C ATOM 36 O SER A 3 -4.108 -2.343 -3.929 1.00 0.00 O ATOM 37 CB SER A 3 -5.043 -2.661 -1.203 1.00 0.00 C ATOM 38 OG SER A 3 -6.350 -2.127 -1.325 1.00 0.00 O ATOM 0 H SER A 3 -3.320 -0.287 -0.146 1.00 0.00 H new ATOM 0 HA SER A 3 -2.989 -2.044 -1.425 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.955 -3.556 -1.819 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.867 -2.965 -0.171 1.00 0.00 H new ATOM 0 HG SER A 3 -6.319 -1.305 -1.858 1.00 0.00 H new ATOM 44 N ASP A 4 -4.025 -0.105 -3.537 1.00 0.00 N ATOM 45 CA ASP A 4 -4.058 0.277 -4.953 1.00 0.00 C ATOM 46 C ASP A 4 -2.656 0.145 -5.553 1.00 0.00 C ATOM 47 O ASP A 4 -2.430 0.468 -6.726 1.00 0.00 O ATOM 48 CB ASP A 4 -4.613 1.707 -5.121 1.00 0.00 C ATOM 49 CG ASP A 4 -3.850 2.764 -4.331 1.00 0.00 C ATOM 50 OD1 ASP A 4 -3.833 2.685 -3.085 1.00 0.00 O ATOM 51 OD2 ASP A 4 -3.269 3.671 -4.964 1.00 0.00 O ATOM 0 H ASP A 4 -3.978 0.685 -2.893 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.728 -0.394 -5.490 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.592 1.972 -6.178 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.658 1.719 -4.810 1.00 0.00 H new ATOM 56 N ASP A 5 -1.733 -0.346 -4.710 1.00 0.00 N ATOM 57 CA ASP A 5 -0.335 -0.553 -5.094 1.00 0.00 C ATOM 58 C ASP A 5 0.114 -1.968 -4.728 1.00 0.00 C ATOM 59 O ASP A 5 0.420 -2.773 -5.615 1.00 0.00 O ATOM 60 CB ASP A 5 0.564 0.486 -4.408 1.00 0.00 C ATOM 61 CG ASP A 5 0.214 1.915 -4.793 1.00 0.00 C ATOM 62 OD1 ASP A 5 0.342 2.265 -5.989 1.00 0.00 O ATOM 63 OD2 ASP A 5 -0.191 2.686 -3.897 1.00 0.00 O ATOM 0 H ASP A 5 -1.938 -0.609 -3.746 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.249 -0.431 -6.174 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.480 0.375 -3.327 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.604 0.289 -4.669 1.00 0.00 H new ATOM 68 N ASP A 6 0.136 -2.255 -3.413 1.00 0.00 N ATOM 69 CA ASP A 6 0.529 -3.564 -2.885 1.00 0.00 C ATOM 70 C ASP A 6 -0.275 -3.874 -1.625 1.00 0.00 C ATOM 71 O ASP A 6 -0.917 -4.926 -1.531 1.00 0.00 O ATOM 72 CB ASP A 6 2.046 -3.598 -2.585 1.00 0.00 C ATOM 73 CG ASP A 6 2.569 -4.983 -2.212 1.00 0.00 C ATOM 74 OD1 ASP A 6 2.129 -5.534 -1.178 1.00 0.00 O ATOM 75 OD2 ASP A 6 3.420 -5.514 -2.957 1.00 0.00 O ATOM 0 H ASP A 6 -0.119 -1.582 -2.691 1.00 0.00 H new ATOM 0 HA ASP A 6 0.317 -4.325 -3.636 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.588 -3.239 -3.460 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.261 -2.907 -1.770 1.00 0.00 H new ATOM 80 N MET A 7 -0.223 -2.936 -0.670 1.00 0.00 N ATOM 81 CA MET A 7 -0.932 -3.059 0.610 1.00 0.00 C ATOM 82 C MET A 7 -1.645 -1.761 0.972 1.00 0.00 C ATOM 83 O MET A 7 -1.572 -0.776 0.230 1.00 0.00 O ATOM 84 CB MET A 7 0.039 -3.432 1.736 1.00 0.00 C ATOM 85 CG MET A 7 0.738 -4.774 1.549 1.00 0.00 C ATOM 86 SD MET A 7 -0.400 -6.176 1.556 1.00 0.00 S ATOM 87 CE MET A 7 0.739 -7.538 1.321 1.00 0.00 C ATOM 0 H MET A 7 0.311 -2.072 -0.763 1.00 0.00 H new ATOM 0 HA MET A 7 -1.673 -3.850 0.495 1.00 0.00 H new ATOM 0 HB2 MET A 7 0.795 -2.651 1.820 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.507 -3.449 2.679 1.00 0.00 H new ATOM 0 HG2 MET A 7 1.285 -4.763 0.606 1.00 0.00 H new ATOM 0 HG3 MET A 7 1.473 -4.907 2.343 1.00 0.00 H new ATOM 0 HE1 MET A 7 0.185 -8.477 1.303 1.00 0.00 H new ATOM 0 HE2 MET A 7 1.268 -7.411 0.377 1.00 0.00 H new ATOM 0 HE3 MET A 7 1.458 -7.556 2.140 1.00 0.00 H new ATOM 97 N GLY A 8 -2.328 -1.771 2.130 1.00 0.00 N ATOM 98 CA GLY A 8 -3.050 -0.600 2.610 1.00 0.00 C ATOM 99 C GLY A 8 -2.150 0.366 3.361 1.00 0.00 C ATOM 100 O GLY A 8 -2.621 1.116 4.224 1.00 0.00 O ATOM 0 H GLY A 8 -2.390 -2.582 2.745 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.506 -0.085 1.764 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.862 -0.919 3.264 1.00 0.00 H new ATOM 104 N PHE A 9 -0.853 0.331 3.018 1.00 0.00 N ATOM 105 CA PHE A 9 0.160 1.181 3.626 1.00 0.00 C ATOM 106 C PHE A 9 0.307 2.499 2.861 1.00 0.00 C ATOM 107 O PHE A 9 -0.262 3.518 3.266 1.00 0.00 O ATOM 108 CB PHE A 9 1.488 0.405 3.675 1.00 0.00 C ATOM 109 CG PHE A 9 1.509 -0.792 4.613 1.00 0.00 C ATOM 110 CD1 PHE A 9 0.480 -1.735 4.642 1.00 0.00 C ATOM 111 CD2 PHE A 9 2.579 -0.969 5.470 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.529 -2.815 5.503 1.00 0.00 C ATOM 113 CE2 PHE A 9 2.633 -2.047 6.333 1.00 0.00 C ATOM 114 CZ PHE A 9 1.607 -2.970 6.351 1.00 0.00 C ATOM 0 H PHE A 9 -0.484 -0.297 2.304 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.141 1.442 4.641 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.726 0.061 2.668 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.280 1.092 3.972 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.367 -1.619 3.982 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.387 -0.252 5.465 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.275 -3.536 5.512 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.479 -2.167 6.994 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.648 -3.811 7.027 1.00 0.00 H new ATOM 124 N GLY A 10 1.063 2.465 1.760 1.00 0.00 N ATOM 125 CA GLY A 10 1.267 3.658 0.943 1.00 0.00 C ATOM 126 C GLY A 10 2.328 3.468 -0.123 1.00 0.00 C ATOM 127 O GLY A 10 3.490 3.831 0.087 1.00 0.00 O ATOM 0 H GLY A 10 1.539 1.630 1.418 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.325 3.932 0.467 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.552 4.490 1.588 1.00 0.00 H new ATOM 131 N LEU A 11 1.916 2.907 -1.284 1.00 0.00 N ATOM 132 CA LEU A 11 2.797 2.651 -2.443 1.00 0.00 C ATOM 133 C LEU A 11 4.021 1.781 -2.082 1.00 0.00 C ATOM 134 O LEU A 11 5.157 2.076 -2.482 1.00 0.00 O ATOM 135 CB LEU A 11 3.226 3.984 -3.090 1.00 0.00 C ATOM 136 CG LEU A 11 2.080 4.876 -3.607 1.00 0.00 C ATOM 137 CD1 LEU A 11 1.458 5.732 -2.505 1.00 0.00 C ATOM 138 CD2 LEU A 11 2.526 5.713 -4.785 1.00 0.00 C ATOM 0 H LEU A 11 0.951 2.617 -1.442 1.00 0.00 H new ATOM 0 HA LEU A 11 2.221 2.076 -3.169 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.803 4.552 -2.360 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.894 3.764 -3.923 1.00 0.00 H new ATOM 0 HG LEU A 11 1.292 4.208 -3.954 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.657 6.340 -2.925 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.053 5.085 -1.727 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.220 6.382 -2.076 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.696 6.331 -5.127 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.355 6.353 -4.483 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.849 5.059 -5.595 1.00 0.00 H new ATOM 149 N PHE A 12 3.758 0.696 -1.332 1.00 0.00 N ATOM 150 CA PHE A 12 4.794 -0.254 -0.906 1.00 0.00 C ATOM 151 C PHE A 12 4.977 -1.370 -1.933 1.00 0.00 C ATOM 152 O PHE A 12 4.202 -1.472 -2.890 1.00 0.00 O ATOM 153 CB PHE A 12 4.423 -0.850 0.466 1.00 0.00 C ATOM 154 CG PHE A 12 4.526 0.105 1.641 1.00 0.00 C ATOM 155 CD1 PHE A 12 4.112 1.427 1.556 1.00 0.00 C ATOM 156 CD2 PHE A 12 5.040 -0.341 2.841 1.00 0.00 C ATOM 157 CE1 PHE A 12 4.213 2.279 2.636 1.00 0.00 C ATOM 158 CE2 PHE A 12 5.146 0.504 3.932 1.00 0.00 C ATOM 159 CZ PHE A 12 4.733 1.817 3.828 1.00 0.00 C ATOM 0 H PHE A 12 2.822 0.456 -1.006 1.00 0.00 H new ATOM 0 HA PHE A 12 5.739 0.284 -0.824 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.402 -1.227 0.415 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.070 -1.706 0.658 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.703 1.796 0.627 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.365 -1.367 2.931 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.886 3.305 2.549 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.551 0.137 4.863 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.816 2.480 4.676 1.00 0.00 H new ATOM 169 N ASP A 13 6.013 -2.193 -1.716 1.00 0.00 N ATOM 170 CA ASP A 13 6.334 -3.313 -2.605 1.00 0.00 C ATOM 171 C ASP A 13 6.089 -4.643 -1.887 1.00 0.00 C ATOM 172 O ASP A 13 5.947 -5.671 -2.581 1.00 0.00 O ATOM 173 CB ASP A 13 7.796 -3.206 -3.077 1.00 0.00 C ATOM 174 CG ASP A 13 8.173 -4.220 -4.154 1.00 0.00 C ATOM 175 OD1 ASP A 13 7.583 -4.173 -5.256 1.00 0.00 O ATOM 176 OD2 ASP A 13 9.060 -5.060 -3.890 1.00 0.00 O ATOM 177 OXT ASP A 13 6.044 -4.640 -0.639 1.00 0.00 O ATOM 0 H ASP A 13 6.648 -2.100 -0.923 1.00 0.00 H new ATOM 0 HA ASP A 13 5.685 -3.273 -3.480 1.00 0.00 H new ATOM 0 HB2 ASP A 13 7.971 -2.201 -3.461 1.00 0.00 H new ATOM 0 HB3 ASP A 13 8.455 -3.339 -2.219 1.00 0.00 H new TER 182 ASP A 13