USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 106 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 16 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 16 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0772 (180deg=-0.0772) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.657 -3.405 -0.178 1.00 0.24 N ATOM 2 CA GLY A 1 -9.176 -4.099 1.003 1.00 32.45 C ATOM 3 C GLY A 1 -7.796 -4.691 0.806 1.00 3.43 C ATOM 4 O GLY A 1 -7.102 -5.003 1.775 1.00 34.40 O ATOM 0 H2 GLY A 1 -10.604 -3.019 0.008 1.00 0.24 H new ATOM 0 HA2 GLY A 1 -9.154 -3.406 1.844 1.00 32.45 H new ATOM 0 HA3 GLY A 1 -9.875 -4.894 1.263 1.00 32.45 H new ATOM 8 N ILE A 2 -7.393 -4.847 -0.451 1.00 31.45 N ATOM 9 CA ILE A 2 -6.086 -5.406 -0.771 1.00 23.15 C ATOM 10 C ILE A 2 -4.971 -4.420 -0.438 1.00 1.14 C ATOM 11 O ILE A 2 -4.869 -3.353 -1.045 1.00 40.41 O ATOM 12 CB ILE A 2 -5.988 -5.793 -2.258 1.00 21.21 C ATOM 13 CG1 ILE A 2 -7.090 -6.789 -2.622 1.00 55.00 C ATOM 14 CG2 ILE A 2 -4.616 -6.376 -2.564 1.00 30.04 C ATOM 15 CD1 ILE A 2 -7.133 -7.132 -4.095 1.00 44.24 C ATOM 0 H ILE A 2 -7.954 -4.594 -1.265 1.00 31.45 H new ATOM 0 HA ILE A 2 -5.968 -6.303 -0.163 1.00 23.15 H new ATOM 0 HB ILE A 2 -6.122 -4.895 -2.862 1.00 21.21 H new ATOM 0 HG12 ILE A 2 -6.945 -7.704 -2.048 1.00 55.00 H new ATOM 0 HG13 ILE A 2 -8.054 -6.376 -2.325 1.00 55.00 H new ATOM 0 HG21 ILE A 2 -4.562 -6.645 -3.619 1.00 30.04 H new ATOM 0 HG22 ILE A 2 -3.848 -5.636 -2.338 1.00 30.04 H new ATOM 0 HG23 ILE A 2 -4.454 -7.265 -1.954 1.00 30.04 H new ATOM 0 HD11 ILE A 2 -7.938 -7.843 -4.280 1.00 44.24 H new ATOM 0 HD12 ILE A 2 -7.309 -6.226 -4.675 1.00 44.24 H new ATOM 0 HD13 ILE A 2 -6.183 -7.575 -4.393 1.00 44.24 H new ATOM 27 N CYS A 3 -4.134 -4.785 0.528 1.00 14.22 N ATOM 28 CA CYS A 3 -3.024 -3.934 0.940 1.00 73.34 C ATOM 29 C CYS A 3 -1.698 -4.482 0.422 1.00 14.31 C ATOM 30 O CYS A 3 -1.379 -5.655 0.617 1.00 32.20 O ATOM 31 CB CYS A 3 -2.981 -3.822 2.465 1.00 62.45 C ATOM 32 SG CYS A 3 -4.075 -2.534 3.148 1.00 2.44 S ATOM 0 H CYS A 3 -4.204 -5.664 1.040 1.00 14.22 H new ATOM 0 HA CYS A 3 -3.179 -2.943 0.513 1.00 73.34 H new ATOM 0 HB2 CYS A 3 -3.256 -4.784 2.897 1.00 62.45 H new ATOM 0 HB3 CYS A 3 -1.957 -3.615 2.775 1.00 62.45 H new ATOM 37 N PHE A 4 -0.929 -3.624 -0.239 1.00 1.45 N ATOM 38 CA PHE A 4 0.363 -4.020 -0.788 1.00 3.40 C ATOM 39 C PHE A 4 1.371 -2.879 -0.686 1.00 64.22 C ATOM 40 O PHE A 4 1.127 -1.775 -1.172 1.00 20.44 O ATOM 41 CB PHE A 4 0.211 -4.453 -2.247 1.00 4.44 C ATOM 42 CG PHE A 4 -0.352 -3.380 -3.135 1.00 21.24 C ATOM 43 CD1 PHE A 4 -1.716 -3.142 -3.177 1.00 51.42 C ATOM 44 CD2 PHE A 4 0.484 -2.608 -3.926 1.00 23.52 C ATOM 45 CE1 PHE A 4 -2.237 -2.156 -3.994 1.00 44.54 C ATOM 46 CE2 PHE A 4 -0.031 -1.619 -4.744 1.00 13.41 C ATOM 47 CZ PHE A 4 -1.393 -1.392 -4.777 1.00 42.23 C ATOM 0 H PHE A 4 -1.178 -2.649 -0.408 1.00 1.45 H new ATOM 0 HA PHE A 4 0.734 -4.862 -0.204 1.00 3.40 H new ATOM 0 HB2 PHE A 4 1.185 -4.757 -2.631 1.00 4.44 H new ATOM 0 HB3 PHE A 4 -0.437 -5.328 -2.292 1.00 4.44 H new ATOM 0 HD1 PHE A 4 -2.380 -3.734 -2.564 1.00 51.42 H new ATOM 0 HD2 PHE A 4 1.550 -2.781 -3.903 1.00 23.52 H new ATOM 0 HE1 PHE A 4 -3.303 -1.983 -4.020 1.00 44.54 H new ATOM 0 HE2 PHE A 4 0.631 -1.025 -5.356 1.00 13.41 H new ATOM 0 HZ PHE A 4 -1.797 -0.619 -5.414 1.00 42.23 H new ATOM 57 N LYS A 5 2.505 -3.154 -0.049 1.00 34.11 N ATOM 58 CA LYS A 5 3.551 -2.153 0.117 1.00 12.23 C ATOM 59 C LYS A 5 4.283 -1.906 -1.198 1.00 0.45 C ATOM 60 O LYS A 5 4.339 -2.782 -2.063 1.00 75.41 O ATOM 61 CB LYS A 5 4.546 -2.598 1.190 1.00 42.14 C ATOM 62 CG LYS A 5 5.794 -3.257 0.628 1.00 3.53 C ATOM 63 CD LYS A 5 5.462 -4.546 -0.106 1.00 31.30 C ATOM 64 CE LYS A 5 6.108 -5.749 0.563 1.00 54.52 C ATOM 65 NZ LYS A 5 7.564 -5.837 0.260 1.00 11.23 N ATOM 0 H LYS A 5 2.722 -4.063 0.361 1.00 34.11 H new ATOM 0 HA LYS A 5 3.080 -1.221 0.431 1.00 12.23 H new ATOM 0 HB2 LYS A 5 4.839 -1.732 1.783 1.00 42.14 H new ATOM 0 HB3 LYS A 5 4.051 -3.295 1.866 1.00 42.14 H new ATOM 0 HG2 LYS A 5 6.295 -2.569 -0.052 1.00 3.53 H new ATOM 0 HG3 LYS A 5 6.491 -3.468 1.439 1.00 3.53 H new ATOM 0 HD2 LYS A 5 4.381 -4.681 -0.135 1.00 31.30 H new ATOM 0 HD3 LYS A 5 5.803 -4.476 -1.139 1.00 31.30 H new ATOM 0 HE2 LYS A 5 5.965 -5.685 1.642 1.00 54.52 H new ATOM 0 HE3 LYS A 5 5.612 -6.660 0.229 1.00 54.52 H new ATOM 0 HZ1 LYS A 5 7.968 -6.670 0.734 1.00 11.23 H new ATOM 0 HZ2 LYS A 5 7.700 -5.924 -0.767 1.00 11.23 H new ATOM 0 HZ3 LYS A 5 8.042 -4.979 0.601 1.00 11.23 H new ATOM 79 N ASP A 6 4.845 -0.711 -1.343 1.00 75.04 N ATOM 80 CA ASP A 6 5.575 -0.351 -2.552 1.00 3.35 C ATOM 81 C ASP A 6 7.029 -0.808 -2.466 1.00 21.41 C ATOM 82 O ASP A 6 7.559 -1.072 -1.386 1.00 33.04 O ATOM 83 CB ASP A 6 5.516 1.161 -2.779 1.00 44.23 C ATOM 84 CG ASP A 6 4.417 1.558 -3.744 1.00 30.33 C ATOM 85 OD1 ASP A 6 3.386 0.856 -3.791 1.00 10.13 O ATOM 86 OD2 ASP A 6 4.589 2.572 -4.454 1.00 23.53 O ATOM 0 H ASP A 6 4.809 0.025 -0.638 1.00 75.04 H new ATOM 0 HA ASP A 6 5.103 -0.856 -3.395 1.00 3.35 H new ATOM 0 HB2 ASP A 6 5.357 1.663 -1.825 1.00 44.23 H new ATOM 0 HB3 ASP A 6 6.476 1.506 -3.164 1.00 44.23 H new ATOM 91 N PRO A 7 7.689 -0.906 -3.629 1.00 31.51 N ATOM 92 CA PRO A 7 9.088 -1.332 -3.711 1.00 44.43 C ATOM 93 C PRO A 7 10.046 -0.290 -3.143 1.00 53.12 C ATOM 94 O PRO A 7 11.211 -0.584 -2.875 1.00 2.21 O ATOM 95 CB PRO A 7 9.319 -1.506 -5.215 1.00 50.55 C ATOM 96 CG PRO A 7 8.321 -0.606 -5.858 1.00 25.22 C ATOM 97 CD PRO A 7 7.119 -0.607 -4.954 1.00 50.11 C ATOM 0 HA PRO A 7 9.273 -2.235 -3.130 1.00 44.43 H new ATOM 0 HB2 PRO A 7 10.337 -1.232 -5.494 1.00 50.55 H new ATOM 0 HB3 PRO A 7 9.173 -2.542 -5.521 1.00 50.55 H new ATOM 0 HG2 PRO A 7 8.721 0.401 -5.974 1.00 25.22 H new ATOM 0 HG3 PRO A 7 8.060 -0.962 -6.855 1.00 25.22 H new ATOM 0 HD2 PRO A 7 6.608 0.356 -4.964 1.00 50.11 H new ATOM 0 HD3 PRO A 7 6.389 -1.358 -5.256 1.00 50.11 H new ATOM 105 N PHE A 8 9.547 0.928 -2.961 1.00 4.04 N ATOM 106 CA PHE A 8 10.359 2.014 -2.424 1.00 3.40 C ATOM 107 C PHE A 8 10.292 2.041 -0.900 1.00 21.04 C ATOM 108 O PHE A 8 11.177 2.583 -0.238 1.00 2.43 O ATOM 109 CB PHE A 8 9.891 3.357 -2.990 1.00 34.11 C ATOM 110 CG PHE A 8 10.097 3.487 -4.473 1.00 64.41 C ATOM 111 CD1 PHE A 8 11.283 3.994 -4.979 1.00 64.22 C ATOM 112 CD2 PHE A 8 9.106 3.102 -5.360 1.00 34.31 C ATOM 113 CE1 PHE A 8 11.477 4.115 -6.342 1.00 51.23 C ATOM 114 CE2 PHE A 8 9.293 3.221 -6.724 1.00 55.42 C ATOM 115 CZ PHE A 8 10.480 3.728 -7.215 1.00 14.14 C ATOM 0 H PHE A 8 8.585 1.188 -3.177 1.00 4.04 H new ATOM 0 HA PHE A 8 11.393 1.842 -2.722 1.00 3.40 H new ATOM 0 HB2 PHE A 8 8.832 3.488 -2.765 1.00 34.11 H new ATOM 0 HB3 PHE A 8 10.426 4.161 -2.485 1.00 34.11 H new ATOM 0 HD1 PHE A 8 12.066 4.298 -4.300 1.00 64.22 H new ATOM 0 HD2 PHE A 8 8.176 2.704 -4.981 1.00 34.31 H new ATOM 0 HE1 PHE A 8 12.406 4.511 -6.723 1.00 51.23 H new ATOM 0 HE2 PHE A 8 8.512 2.918 -7.405 1.00 55.42 H new ATOM 0 HZ PHE A 8 10.628 3.822 -8.281 1.00 14.14 H new ATOM 125 N GLY A 9 9.235 1.453 -0.349 1.00 53.40 N ATOM 126 CA GLY A 9 9.071 1.420 1.093 1.00 3.24 C ATOM 127 C GLY A 9 7.921 2.287 1.564 1.00 62.10 C ATOM 128 O GLY A 9 7.822 2.608 2.749 1.00 12.44 O ATOM 0 H GLY A 9 8.489 0.999 -0.875 1.00 53.40 H new ATOM 0 HA2 GLY A 9 8.902 0.392 1.413 1.00 3.24 H new ATOM 0 HA3 GLY A 9 9.993 1.755 1.568 1.00 3.24 H new ATOM 132 N SER A 10 7.049 2.668 0.636 1.00 60.01 N ATOM 133 CA SER A 10 5.902 3.508 0.962 1.00 45.32 C ATOM 134 C SER A 10 4.689 2.655 1.322 1.00 12.54 C ATOM 135 O SER A 10 4.549 1.525 0.853 1.00 15.22 O ATOM 136 CB SER A 10 5.565 4.425 -0.213 1.00 21.45 C ATOM 137 OG SER A 10 6.601 5.366 -0.440 1.00 14.05 O ATOM 0 H SER A 10 7.115 2.408 -0.348 1.00 60.01 H new ATOM 0 HA SER A 10 6.164 4.119 1.826 1.00 45.32 H new ATOM 0 HB2 SER A 10 5.409 3.828 -1.111 1.00 21.45 H new ATOM 0 HB3 SER A 10 4.631 4.949 -0.013 1.00 21.45 H new ATOM 0 HG SER A 10 6.362 5.939 -1.198 1.00 14.05 H new ATOM 143 N THR A 11 3.814 3.204 2.158 1.00 31.13 N ATOM 144 CA THR A 11 2.614 2.495 2.582 1.00 23.31 C ATOM 145 C THR A 11 1.412 2.892 1.732 1.00 41.00 C ATOM 146 O THR A 11 0.931 4.024 1.807 1.00 44.41 O ATOM 147 CB THR A 11 2.293 2.770 4.064 1.00 14.03 C ATOM 148 OG1 THR A 11 3.452 2.530 4.868 1.00 64.11 O ATOM 149 CG2 THR A 11 1.146 1.891 4.541 1.00 44.10 C ATOM 0 H THR A 11 3.914 4.138 2.555 1.00 31.13 H new ATOM 0 HA THR A 11 2.813 1.431 2.452 1.00 23.31 H new ATOM 0 HB THR A 11 1.994 3.814 4.161 1.00 14.03 H new ATOM 0 HG1 THR A 11 3.241 2.709 5.808 1.00 64.11 H new ATOM 0 HG21 THR A 11 0.937 2.103 5.590 1.00 44.10 H new ATOM 0 HG22 THR A 11 0.257 2.098 3.945 1.00 44.10 H new ATOM 0 HG23 THR A 11 1.421 0.842 4.430 1.00 44.10 H new ATOM 157 N LEU A 12 0.930 1.954 0.924 1.00 13.05 N ATOM 158 CA LEU A 12 -0.218 2.206 0.059 1.00 20.21 C ATOM 159 C LEU A 12 -1.207 1.046 0.117 1.00 30.22 C ATOM 160 O LEU A 12 -0.814 -0.115 0.223 1.00 11.13 O ATOM 161 CB LEU A 12 0.244 2.426 -1.383 1.00 20.24 C ATOM 162 CG LEU A 12 0.614 3.862 -1.756 1.00 11.50 C ATOM 163 CD1 LEU A 12 2.084 4.126 -1.468 1.00 44.04 C ATOM 164 CD2 LEU A 12 0.301 4.129 -3.221 1.00 30.43 C ATOM 0 H LEU A 12 1.316 1.013 0.850 1.00 13.05 H new ATOM 0 HA LEU A 12 -0.720 3.106 0.414 1.00 20.21 H new ATOM 0 HB2 LEU A 12 1.109 1.789 -1.568 1.00 20.24 H new ATOM 0 HB3 LEU A 12 -0.548 2.090 -2.053 1.00 20.24 H new ATOM 0 HG LEU A 12 0.017 4.541 -1.147 1.00 11.50 H new ATOM 0 HD11 LEU A 12 2.329 5.153 -1.740 1.00 44.04 H new ATOM 0 HD12 LEU A 12 2.280 3.975 -0.406 1.00 44.04 H new ATOM 0 HD13 LEU A 12 2.698 3.440 -2.051 1.00 44.04 H new ATOM 0 HD21 LEU A 12 0.570 5.156 -3.469 1.00 30.43 H new ATOM 0 HD22 LEU A 12 0.872 3.443 -3.846 1.00 30.43 H new ATOM 0 HD23 LEU A 12 -0.764 3.980 -3.398 1.00 30.43 H new ATOM 176 N CYS A 13 -2.494 1.369 0.044 1.00 34.45 N ATOM 177 CA CYS A 13 -3.542 0.356 0.086 1.00 41.41 C ATOM 178 C CYS A 13 -4.550 0.569 -1.040 1.00 25.21 C ATOM 179 O CYS A 13 -4.586 1.630 -1.663 1.00 45.25 O ATOM 180 CB CYS A 13 -4.255 0.386 1.438 1.00 62.10 C ATOM 181 SG CYS A 13 -3.419 -0.573 2.742 1.00 21.03 S ATOM 0 H CYS A 13 -2.837 2.326 -0.045 1.00 34.45 H new ATOM 0 HA CYS A 13 -3.076 -0.620 -0.049 1.00 41.41 H new ATOM 0 HB2 CYS A 13 -4.346 1.422 1.766 1.00 62.10 H new ATOM 0 HB3 CYS A 13 -5.267 0.001 1.311 1.00 62.10 H new ATOM 186 N ALA A 14 -5.369 -0.446 -1.293 1.00 63.24 N ATOM 187 CA ALA A 14 -6.380 -0.369 -2.340 1.00 41.43 C ATOM 188 C ALA A 14 -7.766 -0.139 -1.749 1.00 75.12 C ATOM 189 O ALA A 14 -8.014 -0.388 -0.569 1.00 23.22 O ATOM 190 CB ALA A 14 -6.366 -1.638 -3.180 1.00 1.12 C ATOM 0 H ALA A 14 -5.352 -1.332 -0.787 1.00 63.24 H new ATOM 0 HA ALA A 14 -6.142 0.481 -2.980 1.00 41.43 H new ATOM 0 HB1 ALA A 14 -7.126 -1.568 -3.958 1.00 1.12 H new ATOM 0 HB2 ALA A 14 -5.385 -1.759 -3.640 1.00 1.12 H new ATOM 0 HB3 ALA A 14 -6.577 -2.498 -2.544 1.00 1.12 H new ATOM 196 N PRO A 15 -8.694 0.346 -2.586 1.00 30.35 N ATOM 197 CA PRO A 15 -10.072 0.621 -2.168 1.00 73.33 C ATOM 198 C PRO A 15 -10.857 -0.655 -1.884 1.00 52.22 C ATOM 199 O PRO A 15 -11.891 -0.623 -1.217 1.00 72.12 O ATOM 200 CB PRO A 15 -10.668 1.359 -3.371 1.00 71.24 C ATOM 201 CG PRO A 15 -9.858 0.900 -4.535 1.00 24.31 C ATOM 202 CD PRO A 15 -8.470 0.666 -4.007 1.00 60.45 C ATOM 0 HA PRO A 15 -10.110 1.191 -1.240 1.00 73.33 H new ATOM 0 HB2 PRO A 15 -11.723 1.116 -3.502 1.00 71.24 H new ATOM 0 HB3 PRO A 15 -10.603 2.440 -3.245 1.00 71.24 H new ATOM 0 HG2 PRO A 15 -10.272 -0.013 -4.963 1.00 24.31 H new ATOM 0 HG3 PRO A 15 -9.853 1.649 -5.327 1.00 24.31 H new ATOM 0 HD2 PRO A 15 -7.974 -0.152 -4.530 1.00 60.45 H new ATOM 0 HD3 PRO A 15 -7.841 1.548 -4.126 1.00 60.45 H new ATOM 210 N ASP A 16 -10.359 -1.776 -2.393 1.00 13.03 N ATOM 211 CA ASP A 16 -11.012 -3.064 -2.193 1.00 31.53 C ATOM 212 C ASP A 16 -10.877 -3.522 -0.744 1.00 20.13 C ATOM 213 O ASP A 16 -11.685 -4.314 -0.255 1.00 2.44 O ATOM 214 CB ASP A 16 -10.416 -4.114 -3.130 1.00 11.11 C ATOM 215 CG ASP A 16 -10.661 -3.792 -4.592 1.00 41.25 C ATOM 216 OD1 ASP A 16 -11.393 -2.820 -4.869 1.00 14.35 O ATOM 217 OD2 ASP A 16 -10.122 -4.513 -5.457 1.00 41.03 O ATOM 0 H ASP A 16 -9.504 -1.819 -2.948 1.00 13.03 H new ATOM 0 HA ASP A 16 -12.071 -2.945 -2.421 1.00 31.53 H new ATOM 0 HB2 ASP A 16 -9.343 -4.188 -2.952 1.00 11.11 H new ATOM 0 HB3 ASP A 16 -10.846 -5.089 -2.899 1.00 11.11 H new TER 222 ASP A 16