USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 CYS N :NH3+ 150:sc= 0.133 (180deg=0.00656) USER MOD Single : A 5 TYR OH : rot -67:sc= 0.85 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -6.396 -4.198 1.475 1.00 0.00 N ATOM 2 CA CYS A 1 -4.943 -4.198 1.475 1.00 0.00 C ATOM 3 C CYS A 1 -4.463 -4.598 2.871 1.00 0.00 C ATOM 4 O CYS A 1 -5.131 -4.320 3.865 1.00 0.00 O ATOM 5 CB CYS A 1 -4.377 -2.843 1.044 1.00 0.00 C ATOM 6 SG CYS A 1 -4.839 -2.323 -0.649 1.00 0.00 S ATOM 0 H1 CYS A 1 -6.743 -3.493 0.794 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.743 -5.140 1.205 1.00 0.00 H new ATOM 0 H3 CYS A 1 -6.743 -3.961 2.426 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.577 -4.920 0.745 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.716 -2.083 1.748 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.290 -2.880 1.114 1.00 0.00 H new ATOM 11 N PRO A 2 -3.276 -5.263 2.902 1.00 0.00 N ATOM 12 CA PRO A 2 -2.699 -5.704 4.160 1.00 0.00 C ATOM 13 C PRO A 2 -2.099 -4.527 4.932 1.00 0.00 C ATOM 14 O PRO A 2 -1.970 -3.429 4.393 1.00 0.00 O ATOM 15 CB PRO A 2 -1.665 -6.749 3.773 1.00 0.00 C ATOM 16 CG PRO A 2 -1.373 -6.521 2.299 1.00 0.00 C ATOM 17 CD PRO A 2 -2.457 -5.610 1.745 1.00 0.00 C ATOM 0 HA PRO A 2 -3.441 -6.128 4.837 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -0.760 -6.643 4.371 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -2.045 -7.756 3.945 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.390 -6.067 2.170 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.359 -7.469 1.761 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.029 -4.721 1.282 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -3.046 -6.115 0.980 1.00 0.00 H new ATOM 25 N GLU A 3 -1.748 -4.796 6.181 1.00 0.00 N ATOM 26 CA GLU A 3 -1.165 -3.772 7.031 1.00 0.00 C ATOM 27 C GLU A 3 0.188 -3.327 6.474 1.00 0.00 C ATOM 28 O GLU A 3 1.033 -4.158 6.147 1.00 0.00 O ATOM 29 CB GLU A 3 -1.028 -4.269 8.472 1.00 0.00 C ATOM 30 CG GLU A 3 -0.492 -3.165 9.384 1.00 0.00 C ATOM 31 CD GLU A 3 -1.416 -1.945 9.371 1.00 0.00 C ATOM 32 OE1 GLU A 3 -2.396 -1.967 10.146 1.00 0.00 O ATOM 33 OE2 GLU A 3 -1.121 -1.019 8.585 1.00 0.00 O ATOM 0 H GLU A 3 -1.856 -5.708 6.625 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.833 -2.911 7.040 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.997 -4.608 8.837 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -0.358 -5.128 8.502 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.398 -3.543 10.402 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.506 -2.873 9.059 1.00 0.00 H new ATOM 40 N GLY A 4 0.351 -2.015 6.383 1.00 0.00 N ATOM 41 CA GLY A 4 1.588 -1.448 5.871 1.00 0.00 C ATOM 42 C GLY A 4 1.463 -1.115 4.383 1.00 0.00 C ATOM 43 O GLY A 4 2.431 -0.688 3.756 1.00 0.00 O ATOM 0 H GLY A 4 -0.353 -1.328 6.655 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.837 -0.546 6.430 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.406 -2.153 6.022 1.00 0.00 H new ATOM 47 N TYR A 5 0.263 -1.323 3.861 1.00 0.00 N ATOM 48 CA TYR A 5 -0.001 -1.050 2.459 1.00 0.00 C ATOM 49 C TYR A 5 -1.252 -0.185 2.294 1.00 0.00 C ATOM 50 O TYR A 5 -2.137 -0.198 3.149 1.00 0.00 O ATOM 51 CB TYR A 5 -0.246 -2.411 1.803 1.00 0.00 C ATOM 52 CG TYR A 5 1.031 -3.122 1.350 1.00 0.00 C ATOM 53 CD1 TYR A 5 1.847 -3.734 2.280 1.00 0.00 C ATOM 54 CD2 TYR A 5 1.366 -3.153 0.012 1.00 0.00 C ATOM 55 CE1 TYR A 5 3.048 -4.403 1.854 1.00 0.00 C ATOM 56 CE2 TYR A 5 2.567 -3.823 -0.414 1.00 0.00 C ATOM 57 CZ TYR A 5 3.349 -4.415 0.528 1.00 0.00 C ATOM 58 OH TYR A 5 4.484 -5.048 0.126 1.00 0.00 O ATOM 0 H TYR A 5 -0.537 -1.678 4.384 1.00 0.00 H new ATOM 0 HA TYR A 5 0.834 -0.513 2.009 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -0.776 -3.052 2.507 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.899 -2.275 0.941 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.584 -3.711 3.327 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.727 -2.675 -0.716 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.696 -4.885 2.571 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.841 -3.855 -1.458 1.00 0.00 H new ATOM 0 HH TYR A 5 5.266 -4.559 0.457 1.00 0.00 H new ATOM 68 N ILE A 6 -1.286 0.546 1.190 1.00 0.00 N ATOM 69 CA ILE A 6 -2.415 1.415 0.902 1.00 0.00 C ATOM 70 C ILE A 6 -2.836 1.231 -0.557 1.00 0.00 C ATOM 71 O ILE A 6 -2.023 0.849 -1.398 1.00 0.00 O ATOM 72 CB ILE A 6 -2.083 2.863 1.269 1.00 0.00 C ATOM 73 CG1 ILE A 6 -0.886 3.372 0.462 1.00 0.00 C ATOM 74 CG2 ILE A 6 -1.862 3.010 2.775 1.00 0.00 C ATOM 75 CD1 ILE A 6 0.425 3.124 1.210 1.00 0.00 C ATOM 0 H ILE A 6 -0.550 0.555 0.484 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.272 1.143 1.518 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.938 3.487 1.007 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.857 2.872 -0.506 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.001 4.438 0.267 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -1.628 4.049 3.009 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.767 2.714 3.306 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.034 2.373 3.085 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.259 3.495 0.615 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.402 3.645 2.167 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.549 2.055 1.382 1.00 0.00 H new ATOM 87 N LEU A 7 -4.105 1.511 -0.813 1.00 0.00 N ATOM 88 CA LEU A 7 -4.644 1.381 -2.156 1.00 0.00 C ATOM 89 C LEU A 7 -4.365 2.665 -2.940 1.00 0.00 C ATOM 90 O LEU A 7 -5.167 3.597 -2.917 1.00 0.00 O ATOM 91 CB LEU A 7 -6.126 1.002 -2.105 1.00 0.00 C ATOM 92 CG LEU A 7 -6.736 0.504 -3.416 1.00 0.00 C ATOM 93 CD1 LEU A 7 -6.678 -1.023 -3.503 1.00 0.00 C ATOM 94 CD2 LEU A 7 -8.161 1.034 -3.594 1.00 0.00 C ATOM 0 H LEU A 7 -4.776 1.828 -0.113 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.149 0.568 -2.687 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.257 0.228 -1.349 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -6.692 1.872 -1.771 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.141 0.897 -4.240 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.118 -1.351 -4.445 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.640 -1.351 -3.454 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.235 -1.456 -2.672 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -8.572 0.665 -4.534 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.783 0.691 -2.767 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -8.145 2.124 -3.608 1.00 0.00 H new ATOM 106 N ASP A 8 -3.224 2.673 -3.614 1.00 0.00 N ATOM 107 CA ASP A 8 -2.829 3.827 -4.403 1.00 0.00 C ATOM 108 C ASP A 8 -2.973 3.497 -5.890 1.00 0.00 C ATOM 109 O ASP A 8 -2.470 2.475 -6.354 1.00 0.00 O ATOM 110 CB ASP A 8 -1.369 4.200 -4.141 1.00 0.00 C ATOM 111 CG ASP A 8 -1.094 4.810 -2.765 1.00 0.00 C ATOM 112 OD1 ASP A 8 -2.086 5.061 -2.047 1.00 0.00 O ATOM 113 OD2 ASP A 8 0.102 5.011 -2.462 1.00 0.00 O ATOM 0 H ASP A 8 -2.561 1.898 -3.630 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.471 4.662 -4.122 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.755 3.306 -4.255 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.047 4.907 -4.906 1.00 0.00 H new ATOM 118 N ASP A 9 -3.663 4.381 -6.596 1.00 0.00 N ATOM 119 CA ASP A 9 -3.879 4.196 -8.020 1.00 0.00 C ATOM 120 C ASP A 9 -4.617 2.876 -8.253 1.00 0.00 C ATOM 121 O ASP A 9 -4.438 2.235 -9.287 1.00 0.00 O ATOM 122 CB ASP A 9 -2.550 4.135 -8.776 1.00 0.00 C ATOM 123 CG ASP A 9 -1.542 5.222 -8.399 1.00 0.00 C ATOM 124 OD1 ASP A 9 -1.972 6.393 -8.319 1.00 0.00 O ATOM 125 OD2 ASP A 9 -0.363 4.858 -8.200 1.00 0.00 O ATOM 0 H ASP A 9 -4.080 5.227 -6.208 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.462 5.041 -8.385 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.094 3.161 -8.601 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.753 4.204 -9.845 1.00 0.00 H new ATOM 130 N GLY A 10 -5.430 2.509 -7.273 1.00 0.00 N ATOM 131 CA GLY A 10 -6.195 1.276 -7.358 1.00 0.00 C ATOM 132 C GLY A 10 -5.277 0.055 -7.277 1.00 0.00 C ATOM 133 O GLY A 10 -5.512 -0.948 -7.950 1.00 0.00 O ATOM 0 H GLY A 10 -5.576 3.043 -6.416 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.925 1.241 -6.550 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.754 1.254 -8.294 1.00 0.00 H new ATOM 137 N PHE A 11 -4.251 0.179 -6.448 1.00 0.00 N ATOM 138 CA PHE A 11 -3.297 -0.903 -6.271 1.00 0.00 C ATOM 139 C PHE A 11 -2.706 -0.887 -4.860 1.00 0.00 C ATOM 140 O PHE A 11 -2.327 0.168 -4.354 1.00 0.00 O ATOM 141 CB PHE A 11 -2.173 -0.678 -7.284 1.00 0.00 C ATOM 142 CG PHE A 11 -1.753 -1.941 -8.038 1.00 0.00 C ATOM 143 CD1 PHE A 11 -0.830 -2.781 -7.498 1.00 0.00 C ATOM 144 CD2 PHE A 11 -2.304 -2.225 -9.249 1.00 0.00 C ATOM 145 CE1 PHE A 11 -0.440 -3.953 -8.198 1.00 0.00 C ATOM 146 CE2 PHE A 11 -1.915 -3.398 -9.949 1.00 0.00 C ATOM 147 CZ PHE A 11 -0.991 -4.237 -9.409 1.00 0.00 C ATOM 0 H PHE A 11 -4.059 1.012 -5.891 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.792 -1.863 -6.418 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.493 0.074 -8.005 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.305 -0.272 -6.764 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.393 -2.556 -6.536 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.037 -1.558 -9.678 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.294 -4.619 -7.769 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -2.353 -3.624 -10.910 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.695 -5.129 -9.941 1.00 0.00 H new ATOM 157 N CYS A 12 -2.647 -2.069 -4.264 1.00 0.00 N ATOM 158 CA CYS A 12 -2.109 -2.204 -2.921 1.00 0.00 C ATOM 159 C CYS A 12 -0.591 -2.029 -2.992 1.00 0.00 C ATOM 160 O CYS A 12 0.138 -2.988 -3.240 1.00 0.00 O ATOM 161 CB CYS A 12 -2.500 -3.541 -2.287 1.00 0.00 C ATOM 162 SG CYS A 12 -4.294 -3.757 -1.996 1.00 0.00 S ATOM 0 H CYS A 12 -2.963 -2.942 -4.687 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.533 -1.433 -2.277 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.151 -4.348 -2.931 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.977 -3.643 -1.336 1.00 0.00 H new ATOM 167 N THR A 13 -0.159 -0.796 -2.770 1.00 0.00 N ATOM 168 CA THR A 13 1.259 -0.482 -2.805 1.00 0.00 C ATOM 169 C THR A 13 1.814 -0.360 -1.385 1.00 0.00 C ATOM 170 O THR A 13 1.110 0.074 -0.474 1.00 0.00 O ATOM 171 CB THR A 13 1.442 0.787 -3.640 1.00 0.00 C ATOM 172 OG1 THR A 13 2.775 0.688 -4.134 1.00 0.00 O ATOM 173 CG2 THR A 13 1.456 2.054 -2.783 1.00 0.00 C ATOM 0 H THR A 13 -0.766 -0.003 -2.565 1.00 0.00 H new ATOM 0 HA THR A 13 1.830 -1.283 -3.275 1.00 0.00 H new ATOM 0 HB THR A 13 0.642 0.855 -4.377 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.977 1.470 -4.688 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.588 2.925 -3.424 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.512 2.140 -2.245 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.278 2.001 -2.069 1.00 0.00 H new ATOM 181 N ASP A 14 3.072 -0.752 -1.239 1.00 0.00 N ATOM 182 CA ASP A 14 3.729 -0.692 0.055 1.00 0.00 C ATOM 183 C ASP A 14 3.930 0.771 0.453 1.00 0.00 C ATOM 184 O ASP A 14 4.184 1.621 -0.399 1.00 0.00 O ATOM 185 CB ASP A 14 5.104 -1.362 0.006 1.00 0.00 C ATOM 186 CG ASP A 14 5.615 -1.888 1.349 1.00 0.00 C ATOM 187 OD1 ASP A 14 5.616 -1.088 2.309 1.00 0.00 O ATOM 188 OD2 ASP A 14 5.994 -3.079 1.384 1.00 0.00 O ATOM 0 H ASP A 14 3.653 -1.112 -1.996 1.00 0.00 H new ATOM 0 HA ASP A 14 3.100 -1.212 0.777 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.062 -2.191 -0.700 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.827 -0.646 -0.386 1.00 0.00 H new ATOM 193 N ILE A 15 3.808 1.021 1.749 1.00 0.00 N ATOM 194 CA ILE A 15 3.973 2.367 2.270 1.00 0.00 C ATOM 195 C ILE A 15 5.459 2.732 2.269 1.00 0.00 C ATOM 196 O ILE A 15 5.813 3.909 2.304 1.00 0.00 O ATOM 197 CB ILE A 15 3.310 2.495 3.643 1.00 0.00 C ATOM 198 CG1 ILE A 15 3.011 3.959 3.973 1.00 0.00 C ATOM 199 CG2 ILE A 15 4.157 1.824 4.726 1.00 0.00 C ATOM 200 CD1 ILE A 15 1.976 4.068 5.095 1.00 0.00 C ATOM 0 H ILE A 15 3.597 0.314 2.453 1.00 0.00 H new ATOM 0 HA ILE A 15 3.467 3.088 1.628 1.00 0.00 H new ATOM 0 HB ILE A 15 2.355 1.971 3.611 1.00 0.00 H new ATOM 0 HG12 ILE A 15 3.930 4.463 4.271 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.642 4.468 3.083 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.663 1.930 5.692 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.275 0.766 4.492 1.00 0.00 H new ATOM 0 HG23 ILE A 15 5.138 2.298 4.766 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.782 5.119 5.310 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.050 3.584 4.784 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.358 3.579 5.991 1.00 0.00 H new ATOM 212 N ASP A 16 6.288 1.699 2.227 1.00 0.00 N ATOM 213 CA ASP A 16 7.728 1.896 2.221 1.00 0.00 C ATOM 214 C ASP A 16 8.117 2.819 3.377 1.00 0.00 C ATOM 215 O ASP A 16 8.343 4.012 3.175 1.00 0.00 O ATOM 216 CB ASP A 16 8.189 2.551 0.917 1.00 0.00 C ATOM 217 CG ASP A 16 9.705 2.652 0.745 1.00 0.00 C ATOM 218 OD1 ASP A 16 10.399 1.769 1.295 1.00 0.00 O ATOM 219 OD2 ASP A 16 10.137 3.609 0.066 1.00 0.00 O ATOM 0 H ASP A 16 5.990 0.724 2.197 1.00 0.00 H new ATOM 0 HA ASP A 16 8.202 0.920 2.321 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.780 1.985 0.080 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.765 3.553 0.862 1.00 0.00 H new ATOM 224 N GLU A 17 8.185 2.233 4.563 1.00 0.00 N ATOM 225 CA GLU A 17 8.543 2.988 5.752 1.00 0.00 C ATOM 226 C GLU A 17 9.098 2.053 6.828 1.00 0.00 C ATOM 227 O GLU A 17 10.037 2.488 7.529 1.00 0.00 O ATOM 228 CB GLU A 17 7.346 3.781 6.279 1.00 0.00 C ATOM 229 CG GLU A 17 7.805 4.962 7.138 1.00 0.00 C ATOM 230 CD GLU A 17 6.612 5.803 7.597 1.00 0.00 C ATOM 231 OE1 GLU A 17 5.946 5.366 8.560 1.00 0.00 O ATOM 232 OE2 GLU A 17 6.392 6.864 6.973 1.00 0.00 O ATOM 233 OXT GLU A 17 8.569 0.921 6.924 1.00 0.00 O ATOM 0 H GLU A 17 7.998 1.244 4.726 1.00 0.00 H new ATOM 0 HA GLU A 17 9.321 3.703 5.484 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.750 4.145 5.442 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.703 3.127 6.868 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.351 4.594 8.007 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.495 5.584 6.568 1.00 0.00 H new TER 240 GLU A 17