USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 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 GLY N :NH3+ -177:sc= 1.3 (180deg=1.23) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0254 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= 0.551 K(o=0.55,f=-8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.648 7.584 -4.388 1.00 0.00 N ATOM 2 CA GLY A 1 -0.337 8.045 -3.416 1.00 0.00 C ATOM 3 C GLY A 1 -0.590 6.978 -2.393 1.00 0.00 C ATOM 4 O GLY A 1 -0.678 5.793 -2.744 1.00 0.00 O ATOM 0 H1 GLY A 1 0.854 8.348 -5.063 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.522 7.313 -3.894 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.271 6.762 -4.901 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.020 8.951 -2.927 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.267 8.302 -3.923 1.00 0.00 H new ATOM 10 N CYS A 2 -0.715 7.388 -1.139 1.00 0.00 N ATOM 11 CA CYS A 2 -0.846 6.486 -0.010 1.00 0.00 C ATOM 12 C CYS A 2 -1.985 5.488 -0.117 1.00 0.00 C ATOM 13 O CYS A 2 -3.120 5.826 -0.442 1.00 0.00 O ATOM 14 CB CYS A 2 -0.924 7.244 1.312 1.00 0.00 C ATOM 15 SG CYS A 2 0.655 8.009 1.841 1.00 0.00 S ATOM 0 H CYS A 2 -0.728 8.373 -0.876 1.00 0.00 H new ATOM 0 HA CYS A 2 0.068 5.893 -0.033 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.680 8.024 1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.260 6.559 2.090 1.00 0.00 H new ATOM 20 N CYS A 3 -1.642 4.261 0.114 1.00 0.00 N ATOM 21 CA CYS A 3 -2.566 3.190 0.161 1.00 0.00 C ATOM 22 C CYS A 3 -2.644 2.740 1.610 1.00 0.00 C ATOM 23 O CYS A 3 -1.610 2.454 2.220 1.00 0.00 O ATOM 24 CB CYS A 3 -2.023 2.015 -0.649 1.00 0.00 C ATOM 25 SG CYS A 3 -1.426 2.406 -2.329 1.00 0.00 S ATOM 0 H CYS A 3 -0.677 3.975 0.280 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.533 3.502 -0.233 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.204 1.563 -0.090 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.807 1.262 -0.730 1.00 0.00 H new ATOM 30 N SER A 4 -3.813 2.727 2.175 1.00 0.00 N ATOM 31 CA SER A 4 -4.009 2.171 3.495 1.00 0.00 C ATOM 32 C SER A 4 -4.460 0.716 3.378 1.00 0.00 C ATOM 33 O SER A 4 -4.610 -0.006 4.368 1.00 0.00 O ATOM 34 CB SER A 4 -5.008 3.032 4.266 1.00 0.00 C ATOM 35 OG SER A 4 -6.083 3.438 3.423 1.00 0.00 O ATOM 0 H SER A 4 -4.659 3.098 1.743 1.00 0.00 H new ATOM 0 HA SER A 4 -3.073 2.176 4.053 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.398 2.472 5.116 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.503 3.911 4.668 1.00 0.00 H new ATOM 0 HG SER A 4 -6.712 3.987 3.936 1.00 0.00 H new ATOM 41 N ARG A 5 -4.612 0.304 2.145 1.00 0.00 N ATOM 42 CA ARG A 5 -5.162 -0.964 1.766 1.00 0.00 C ATOM 43 C ARG A 5 -4.306 -1.555 0.638 1.00 0.00 C ATOM 44 O ARG A 5 -3.408 -0.863 0.124 1.00 0.00 O ATOM 45 CB ARG A 5 -6.609 -0.717 1.287 1.00 0.00 C ATOM 46 CG ARG A 5 -6.716 0.346 0.197 1.00 0.00 C ATOM 47 CD ARG A 5 -8.153 0.645 -0.191 1.00 0.00 C ATOM 48 NE ARG A 5 -8.796 -0.447 -0.929 1.00 0.00 N ATOM 49 CZ ARG A 5 -10.052 -0.422 -1.404 1.00 0.00 C ATOM 50 NH1 ARG A 5 -10.865 0.586 -1.106 1.00 0.00 N ATOM 51 NH2 ARG A 5 -10.492 -1.422 -2.159 1.00 0.00 N ATOM 0 H ARG A 5 -4.341 0.874 1.343 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.167 -1.667 2.599 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.024 -1.653 0.913 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.219 -0.416 2.139 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.239 1.263 0.542 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.168 0.013 -0.684 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.729 0.853 0.711 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.177 1.549 -0.800 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.247 -1.291 -1.094 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.536 1.348 -0.513 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.818 0.598 -1.471 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.877 -2.206 -2.376 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.445 -1.406 -2.521 1.00 0.00 H new ATOM 65 N PRO A 6 -4.506 -2.853 0.282 1.00 0.00 N ATOM 66 CA PRO A 6 -3.842 -3.486 -0.874 1.00 0.00 C ATOM 67 C PRO A 6 -4.051 -2.661 -2.170 1.00 0.00 C ATOM 68 O PRO A 6 -4.974 -1.847 -2.247 1.00 0.00 O ATOM 69 CB PRO A 6 -4.562 -4.835 -0.985 1.00 0.00 C ATOM 70 CG PRO A 6 -5.007 -5.139 0.393 1.00 0.00 C ATOM 71 CD PRO A 6 -5.356 -3.822 1.013 1.00 0.00 C ATOM 0 HA PRO A 6 -2.763 -3.569 -0.746 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.408 -4.777 -1.670 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.896 -5.609 -1.366 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.868 -5.808 0.387 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.219 -5.639 0.956 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.415 -3.593 0.897 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.144 -3.814 2.082 1.00 0.00 H new ATOM 79 N PRO A 7 -3.237 -2.870 -3.216 1.00 0.00 N ATOM 80 CA PRO A 7 -2.187 -3.883 -3.268 1.00 0.00 C ATOM 81 C PRO A 7 -0.810 -3.325 -2.964 1.00 0.00 C ATOM 82 O PRO A 7 0.198 -3.844 -3.391 1.00 0.00 O ATOM 83 CB PRO A 7 -2.279 -4.327 -4.709 1.00 0.00 C ATOM 84 CG PRO A 7 -2.683 -3.098 -5.477 1.00 0.00 C ATOM 85 CD PRO A 7 -3.299 -2.134 -4.486 1.00 0.00 C ATOM 0 HA PRO A 7 -2.319 -4.673 -2.529 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.324 -4.716 -5.063 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.012 -5.125 -4.829 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.819 -2.648 -5.965 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.396 -3.351 -6.261 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.743 -1.198 -4.436 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.325 -1.881 -4.755 1.00 0.00 H new ATOM 93 N CYS A 8 -0.801 -2.313 -2.184 1.00 0.00 N ATOM 94 CA CYS A 8 0.432 -1.635 -1.784 1.00 0.00 C ATOM 95 C CYS A 8 0.915 -2.175 -0.427 1.00 0.00 C ATOM 96 O CYS A 8 1.708 -1.545 0.244 1.00 0.00 O ATOM 97 CB CYS A 8 0.148 -0.137 -1.641 1.00 0.00 C ATOM 98 SG CYS A 8 -0.763 0.612 -3.048 1.00 0.00 S ATOM 0 H CYS A 8 -1.646 -1.904 -1.784 1.00 0.00 H new ATOM 0 HA CYS A 8 1.199 -1.811 -2.538 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.425 0.024 -0.728 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.095 0.388 -1.519 1.00 0.00 H new ATOM 103 N ILE A 9 0.462 -3.373 -0.068 1.00 0.00 N ATOM 104 CA ILE A 9 0.704 -3.943 1.269 1.00 0.00 C ATOM 105 C ILE A 9 2.111 -4.490 1.490 1.00 0.00 C ATOM 106 O ILE A 9 2.533 -4.704 2.639 1.00 0.00 O ATOM 107 CB ILE A 9 -0.333 -5.009 1.655 1.00 0.00 C ATOM 108 CG1 ILE A 9 -0.517 -6.044 0.529 1.00 0.00 C ATOM 109 CG2 ILE A 9 -1.651 -4.355 2.041 1.00 0.00 C ATOM 110 CD1 ILE A 9 -1.446 -7.191 0.882 1.00 0.00 C ATOM 0 H ILE A 9 -0.080 -3.978 -0.685 1.00 0.00 H new ATOM 0 HA ILE A 9 0.597 -3.083 1.930 1.00 0.00 H new ATOM 0 HB ILE A 9 0.039 -5.549 2.526 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -0.904 -5.537 -0.355 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.458 -6.451 0.262 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.374 -5.125 2.311 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.493 -3.691 2.891 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.032 -3.780 1.198 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.520 -7.873 0.035 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.051 -7.726 1.746 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.435 -6.799 1.119 1.00 0.00 H new ATOM 122 N ALA A 10 2.815 -4.742 0.430 1.00 0.00 N ATOM 123 CA ALA A 10 4.189 -5.207 0.526 1.00 0.00 C ATOM 124 C ALA A 10 5.120 -3.998 0.683 1.00 0.00 C ATOM 125 O ALA A 10 4.696 -2.946 1.185 1.00 0.00 O ATOM 126 CB ALA A 10 4.553 -6.027 -0.701 1.00 0.00 C ATOM 0 H ALA A 10 2.469 -4.637 -0.524 1.00 0.00 H new ATOM 0 HA ALA A 10 4.301 -5.851 1.399 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.584 -6.369 -0.617 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.889 -6.889 -0.773 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.447 -5.412 -1.594 1.00 0.00 H new ATOM 132 N ASN A 11 6.378 -4.142 0.305 1.00 0.00 N ATOM 133 CA ASN A 11 7.333 -3.039 0.385 1.00 0.00 C ATOM 134 C ASN A 11 7.039 -2.001 -0.674 1.00 0.00 C ATOM 135 O ASN A 11 7.534 -2.077 -1.805 1.00 0.00 O ATOM 136 CB ASN A 11 8.785 -3.518 0.276 1.00 0.00 C ATOM 137 CG ASN A 11 9.198 -4.390 1.431 1.00 0.00 C ATOM 138 OD1 ASN A 11 9.027 -5.605 1.396 1.00 0.00 O ATOM 139 ND2 ASN A 11 9.747 -3.794 2.455 1.00 0.00 N ATOM 0 H ASN A 11 6.767 -5.011 -0.061 1.00 0.00 H new ATOM 0 HA ASN A 11 7.215 -2.586 1.369 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.912 -4.071 -0.655 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.446 -2.653 0.225 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.050 -4.341 3.261 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.873 -2.782 2.449 1.00 0.00 H new ATOM 146 N ASN A 12 6.163 -1.110 -0.343 1.00 0.00 N ATOM 147 CA ASN A 12 5.769 -0.032 -1.198 1.00 0.00 C ATOM 148 C ASN A 12 5.705 1.210 -0.340 1.00 0.00 C ATOM 149 O ASN A 12 4.965 1.234 0.644 1.00 0.00 O ATOM 150 CB ASN A 12 4.383 -0.314 -1.827 1.00 0.00 C ATOM 151 CG ASN A 12 3.962 0.708 -2.891 1.00 0.00 C ATOM 152 OD1 ASN A 12 4.335 1.873 -2.848 1.00 0.00 O ATOM 153 ND2 ASN A 12 3.186 0.272 -3.854 1.00 0.00 N ATOM 0 H ASN A 12 5.685 -1.110 0.558 1.00 0.00 H new ATOM 0 HA ASN A 12 6.481 0.090 -2.014 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.394 -1.307 -2.276 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.633 -0.330 -1.036 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.880 0.909 -4.590 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.889 -0.704 -3.867 1.00 0.00 H new ATOM 160 N PRO A 13 6.485 2.252 -0.671 1.00 0.00 N ATOM 161 CA PRO A 13 6.499 3.525 0.084 1.00 0.00 C ATOM 162 C PRO A 13 5.119 4.172 0.194 1.00 0.00 C ATOM 163 O PRO A 13 4.872 4.988 1.089 1.00 0.00 O ATOM 164 CB PRO A 13 7.419 4.423 -0.736 1.00 0.00 C ATOM 165 CG PRO A 13 8.281 3.490 -1.495 1.00 0.00 C ATOM 166 CD PRO A 13 7.443 2.281 -1.790 1.00 0.00 C ATOM 0 HA PRO A 13 6.825 3.365 1.112 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.849 5.068 -1.405 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.011 5.075 -0.093 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.635 3.951 -2.417 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.163 3.219 -0.916 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.936 2.367 -2.751 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.045 1.373 -1.828 1.00 0.00 H new ATOM 174 N ASP A 14 4.216 3.793 -0.695 1.00 0.00 N ATOM 175 CA ASP A 14 2.871 4.327 -0.685 1.00 0.00 C ATOM 176 C ASP A 14 2.021 3.696 0.379 1.00 0.00 C ATOM 177 O ASP A 14 0.933 4.150 0.627 1.00 0.00 O ATOM 178 CB ASP A 14 2.161 4.211 -2.036 1.00 0.00 C ATOM 179 CG ASP A 14 2.724 5.113 -3.098 1.00 0.00 C ATOM 180 OD1 ASP A 14 3.310 4.613 -4.072 1.00 0.00 O ATOM 181 OD2 ASP A 14 2.578 6.352 -2.998 1.00 0.00 O ATOM 0 H ASP A 14 4.395 3.114 -1.435 1.00 0.00 H new ATOM 0 HA ASP A 14 2.994 5.387 -0.464 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.222 3.179 -2.380 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.104 4.440 -1.901 1.00 0.00 H new ATOM 186 N LEU A 15 2.488 2.646 0.997 1.00 0.00 N ATOM 187 CA LEU A 15 1.722 2.033 2.058 1.00 0.00 C ATOM 188 C LEU A 15 1.784 2.925 3.280 1.00 0.00 C ATOM 189 O LEU A 15 2.820 3.001 3.955 1.00 0.00 O ATOM 190 CB LEU A 15 2.233 0.633 2.396 1.00 0.00 C ATOM 191 CG LEU A 15 1.447 -0.132 3.473 1.00 0.00 C ATOM 192 CD1 LEU A 15 0.015 -0.395 3.029 1.00 0.00 C ATOM 193 CD2 LEU A 15 2.147 -1.430 3.824 1.00 0.00 C ATOM 0 H LEU A 15 3.382 2.199 0.792 1.00 0.00 H new ATOM 0 HA LEU A 15 0.691 1.922 1.723 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.232 0.038 1.483 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.270 0.716 2.722 1.00 0.00 H new ATOM 0 HG LEU A 15 1.409 0.492 4.366 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.515 -0.937 3.812 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.488 0.554 2.841 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.021 -0.990 2.116 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.575 -1.957 4.588 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.224 -2.054 2.934 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.146 -1.214 4.203 1.00 0.00 H new ATOM 205 N CYS A 16 0.717 3.615 3.531 1.00 0.00 N ATOM 206 CA CYS A 16 0.635 4.527 4.633 1.00 0.00 C ATOM 207 C CYS A 16 -0.549 4.112 5.473 1.00 0.00 C ATOM 208 O CYS A 16 -0.368 3.349 6.436 1.00 0.00 O ATOM 209 CB CYS A 16 0.444 5.974 4.138 1.00 0.00 C ATOM 210 SG CYS A 16 1.638 6.530 2.854 1.00 0.00 S ATOM 211 OXT CYS A 16 -1.688 4.484 5.144 1.00 0.00 O ATOM 0 H CYS A 16 -0.134 3.562 2.971 1.00 0.00 H new ATOM 0 HA CYS A 16 1.558 4.497 5.212 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.566 6.074 3.739 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.517 6.646 4.993 1.00 0.00 H new TER 216 CYS A 16