USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 105 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 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Set 1.1: A 4 THR OG1 : rot 112:sc= 1.33 USER MOD Set 1.2: A 6 SER OG : rot 140:sc= 0.659 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.167 (180deg=-0.167) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.158 0.999 8.141 1.00 0.00 N ATOM 2 CA GLY A 1 10.905 2.183 8.543 1.00 0.00 C ATOM 3 C GLY A 1 11.866 2.687 7.476 1.00 0.00 C ATOM 4 O GLY A 1 11.949 3.893 7.235 1.00 0.00 O ATOM 0 H2 GLY A 1 9.524 0.710 8.913 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.203 2.978 8.793 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.467 1.958 9.449 1.00 0.00 H new ATOM 8 N ARG A 2 12.607 1.765 6.851 1.00 0.00 N ATOM 9 CA ARG A 2 13.588 2.116 5.816 1.00 0.00 C ATOM 10 C ARG A 2 12.998 3.020 4.736 1.00 0.00 C ATOM 11 O ARG A 2 11.962 2.712 4.154 1.00 0.00 O ATOM 12 CB ARG A 2 14.141 0.853 5.154 1.00 0.00 C ATOM 13 CG ARG A 2 15.084 0.050 6.033 1.00 0.00 C ATOM 14 CD ARG A 2 15.597 -1.185 5.307 1.00 0.00 C ATOM 15 NE ARG A 2 14.587 -2.241 5.216 1.00 0.00 N ATOM 16 CZ ARG A 2 14.157 -2.960 6.257 1.00 0.00 C ATOM 17 NH1 ARG A 2 14.648 -2.749 7.477 1.00 0.00 N ATOM 18 NH2 ARG A 2 13.235 -3.899 6.076 1.00 0.00 N ATOM 0 H ARG A 2 12.546 0.765 7.045 1.00 0.00 H new ATOM 0 HA ARG A 2 14.387 2.661 6.318 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.307 0.216 4.859 1.00 0.00 H new ATOM 0 HB3 ARG A 2 14.665 1.135 4.241 1.00 0.00 H new ATOM 0 HG2 ARG A 2 15.926 0.674 6.333 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.568 -0.249 6.945 1.00 0.00 H new ATOM 0 HD2 ARG A 2 15.918 -0.906 4.303 1.00 0.00 H new ATOM 0 HD3 ARG A 2 16.475 -1.570 5.826 1.00 0.00 H new ATOM 0 HE ARG A 2 14.186 -2.441 4.300 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.359 -2.033 7.624 1.00 0.00 H new ATOM 0 HH12 ARG A 2 14.313 -3.304 8.265 1.00 0.00 H new ATOM 0 HH21 ARG A 2 12.857 -4.070 5.144 1.00 0.00 H new ATOM 0 HH22 ARG A 2 12.905 -4.449 6.869 1.00 0.00 H new ATOM 32 N CYS A 3 13.690 4.124 4.459 1.00 0.00 N ATOM 33 CA CYS A 3 13.265 5.075 3.431 1.00 0.00 C ATOM 34 C CYS A 3 14.273 5.100 2.282 1.00 0.00 C ATOM 35 O CYS A 3 15.483 5.082 2.515 1.00 0.00 O ATOM 36 CB CYS A 3 13.129 6.483 4.019 1.00 0.00 C ATOM 37 SG CYS A 3 11.913 6.628 5.369 1.00 0.00 S ATOM 0 H CYS A 3 14.554 4.384 4.936 1.00 0.00 H new ATOM 0 HA CYS A 3 12.294 4.753 3.054 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.103 6.803 4.389 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.849 7.170 3.221 1.00 0.00 H new ATOM 42 N THR A 4 13.776 5.153 1.044 1.00 0.00 N ATOM 43 CA THR A 4 14.655 5.194 -0.127 1.00 0.00 C ATOM 44 C THR A 4 15.331 6.560 -0.241 1.00 0.00 C ATOM 45 O THR A 4 14.811 7.560 0.259 1.00 0.00 O ATOM 46 CB THR A 4 13.900 4.900 -1.443 1.00 0.00 C ATOM 47 OG1 THR A 4 12.949 5.934 -1.710 1.00 0.00 O ATOM 48 CG2 THR A 4 13.186 3.557 -1.383 1.00 0.00 C ATOM 0 H THR A 4 12.779 5.168 0.827 1.00 0.00 H new ATOM 0 HA THR A 4 15.402 4.414 0.019 1.00 0.00 H new ATOM 0 HB THR A 4 14.636 4.865 -2.246 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.234 6.446 -2.496 1.00 0.00 H new ATOM 0 HG21 THR A 4 12.665 3.380 -2.324 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.915 2.764 -1.218 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.466 3.564 -0.565 1.00 0.00 H new ATOM 56 N LYS A 5 16.487 6.601 -0.906 1.00 0.00 N ATOM 57 CA LYS A 5 17.223 7.855 -1.087 1.00 0.00 C ATOM 58 C LYS A 5 16.693 8.650 -2.289 1.00 0.00 C ATOM 59 O LYS A 5 17.452 9.350 -2.963 1.00 0.00 O ATOM 60 CB LYS A 5 18.722 7.576 -1.261 1.00 0.00 C ATOM 61 CG LYS A 5 19.364 6.892 -0.062 1.00 0.00 C ATOM 62 CD LYS A 5 20.867 6.733 -0.245 1.00 0.00 C ATOM 63 CE LYS A 5 21.566 8.083 -0.338 1.00 0.00 C ATOM 64 NZ LYS A 5 23.029 7.943 -0.587 1.00 0.00 N ATOM 0 H LYS A 5 16.932 5.785 -1.326 1.00 0.00 H new ATOM 0 HA LYS A 5 17.073 8.458 -0.191 1.00 0.00 H new ATOM 0 HB2 LYS A 5 18.866 6.952 -2.143 1.00 0.00 H new ATOM 0 HB3 LYS A 5 19.238 8.518 -1.449 1.00 0.00 H new ATOM 0 HG2 LYS A 5 19.166 7.474 0.838 1.00 0.00 H new ATOM 0 HG3 LYS A 5 18.909 5.912 0.085 1.00 0.00 H new ATOM 0 HD2 LYS A 5 21.278 6.167 0.591 1.00 0.00 H new ATOM 0 HD3 LYS A 5 21.065 6.157 -1.149 1.00 0.00 H new ATOM 0 HE2 LYS A 5 21.117 8.668 -1.140 1.00 0.00 H new ATOM 0 HE3 LYS A 5 21.408 8.637 0.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 23.463 8.886 -0.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 23.464 7.407 0.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 23.182 7.438 -1.483 1.00 0.00 H new ATOM 78 N SER A 6 15.385 8.548 -2.544 1.00 0.00 N ATOM 79 CA SER A 6 14.751 9.260 -3.652 1.00 0.00 C ATOM 80 C SER A 6 13.969 10.472 -3.140 1.00 0.00 C ATOM 81 O SER A 6 14.013 10.791 -1.950 1.00 0.00 O ATOM 82 CB SER A 6 13.812 8.316 -4.413 1.00 0.00 C ATOM 83 OG SER A 6 12.710 7.925 -3.607 1.00 0.00 O ATOM 0 H SER A 6 14.744 7.976 -1.994 1.00 0.00 H new ATOM 0 HA SER A 6 15.531 9.612 -4.327 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.449 8.809 -5.315 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.363 7.432 -4.733 1.00 0.00 H new ATOM 0 HG SER A 6 11.895 7.912 -4.151 1.00 0.00 H new ATOM 89 N ILE A 7 13.245 11.132 -4.045 1.00 0.00 N ATOM 90 CA ILE A 7 12.439 12.301 -3.692 1.00 0.00 C ATOM 91 C ILE A 7 11.149 12.336 -4.517 1.00 0.00 C ATOM 92 O ILE A 7 11.192 12.491 -5.739 1.00 0.00 O ATOM 93 CB ILE A 7 13.218 13.619 -3.920 1.00 0.00 C ATOM 94 CG1 ILE A 7 14.487 13.657 -3.059 1.00 0.00 C ATOM 95 CG2 ILE A 7 12.332 14.823 -3.621 1.00 0.00 C ATOM 96 CD1 ILE A 7 14.223 13.660 -1.566 1.00 0.00 C ATOM 0 H ILE A 7 13.200 10.876 -5.031 1.00 0.00 H new ATOM 0 HA ILE A 7 12.197 12.215 -2.633 1.00 0.00 H new ATOM 0 HB ILE A 7 13.516 13.662 -4.968 1.00 0.00 H new ATOM 0 HG12 ILE A 7 15.106 12.795 -3.306 1.00 0.00 H new ATOM 0 HG13 ILE A 7 15.062 14.546 -3.317 1.00 0.00 H new ATOM 0 HG21 ILE A 7 12.897 15.740 -3.787 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.463 14.808 -4.279 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.002 14.783 -2.583 1.00 0.00 H new ATOM 0 HD11 ILE A 7 15.171 13.688 -1.029 1.00 0.00 H new ATOM 0 HD12 ILE A 7 13.631 14.537 -1.303 1.00 0.00 H new ATOM 0 HD13 ILE A 7 13.677 12.758 -1.291 1.00 0.00 H new ATOM 108 N PRO A 8 9.979 12.202 -3.856 1.00 0.00 N ATOM 109 CA PRO A 8 9.891 12.015 -2.400 1.00 0.00 C ATOM 110 C PRO A 8 10.407 10.644 -1.960 1.00 0.00 C ATOM 111 O PRO A 8 10.193 9.644 -2.649 1.00 0.00 O ATOM 112 CB PRO A 8 8.393 12.137 -2.114 1.00 0.00 C ATOM 113 CG PRO A 8 7.731 11.748 -3.390 1.00 0.00 C ATOM 114 CD PRO A 8 8.646 12.211 -4.490 1.00 0.00 C ATOM 0 HA PRO A 8 10.501 12.738 -1.859 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.092 11.483 -1.296 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.127 13.153 -1.824 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.578 10.670 -3.437 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.749 12.213 -3.478 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.607 11.545 -5.352 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.377 13.206 -4.844 1.00 0.00 H new ATOM 122 N PRO A 9 11.099 10.578 -0.804 1.00 0.00 N ATOM 123 CA PRO A 9 11.646 9.320 -0.276 1.00 0.00 C ATOM 124 C PRO A 9 10.570 8.249 -0.087 1.00 0.00 C ATOM 125 O PRO A 9 9.528 8.502 0.521 1.00 0.00 O ATOM 126 CB PRO A 9 12.243 9.724 1.077 1.00 0.00 C ATOM 127 CG PRO A 9 12.489 11.189 0.964 1.00 0.00 C ATOM 128 CD PRO A 9 11.402 11.721 0.076 1.00 0.00 C ATOM 0 HA PRO A 9 12.371 8.877 -0.959 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.557 9.500 1.894 1.00 0.00 H new ATOM 0 HB3 PRO A 9 13.167 9.182 1.279 1.00 0.00 H new ATOM 0 HG2 PRO A 9 12.462 11.666 1.944 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.473 11.388 0.539 1.00 0.00 H new ATOM 0 HD2 PRO A 9 10.528 12.031 0.650 1.00 0.00 H new ATOM 0 HD3 PRO A 9 11.735 12.590 -0.492 1.00 0.00 H new ATOM 136 N ILE A 10 10.838 7.053 -0.612 1.00 0.00 N ATOM 137 CA ILE A 10 9.907 5.931 -0.508 1.00 0.00 C ATOM 138 C ILE A 10 10.139 5.168 0.791 1.00 0.00 C ATOM 139 O ILE A 10 10.929 4.222 0.835 1.00 0.00 O ATOM 140 CB ILE A 10 10.059 4.956 -1.696 1.00 0.00 C ATOM 141 CG1 ILE A 10 9.913 5.696 -3.031 1.00 0.00 C ATOM 142 CG2 ILE A 10 9.040 3.826 -1.595 1.00 0.00 C ATOM 143 CD1 ILE A 10 8.555 6.333 -3.236 1.00 0.00 C ATOM 0 H ILE A 10 11.698 6.837 -1.116 1.00 0.00 H new ATOM 0 HA ILE A 10 8.899 6.345 -0.521 1.00 0.00 H new ATOM 0 HB ILE A 10 11.059 4.523 -1.655 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.679 6.469 -3.092 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.101 4.996 -3.845 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.162 3.149 -2.441 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.196 3.278 -0.666 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.033 4.242 -1.606 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.531 6.837 -4.202 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.784 5.563 -3.209 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.370 7.059 -2.444 1.00 0.00 H new ATOM 155 N CYS A 11 9.456 5.586 1.848 1.00 0.00 N ATOM 156 CA CYS A 11 9.600 4.938 3.145 1.00 0.00 C ATOM 157 C CYS A 11 8.791 3.650 3.217 1.00 0.00 C ATOM 158 O CYS A 11 7.628 3.600 2.812 1.00 0.00 O ATOM 159 CB CYS A 11 9.191 5.872 4.278 1.00 0.00 C ATOM 160 SG CYS A 11 10.249 7.345 4.452 1.00 0.00 S ATOM 0 H CYS A 11 8.800 6.367 1.834 1.00 0.00 H new ATOM 0 HA CYS A 11 10.655 4.690 3.262 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.163 6.195 4.114 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.205 5.316 5.215 1.00 0.00 H new ATOM 165 N PHE A 12 9.429 2.617 3.749 1.00 0.00 N ATOM 166 CA PHE A 12 8.814 1.305 3.909 1.00 0.00 C ATOM 167 C PHE A 12 8.036 1.237 5.216 1.00 0.00 C ATOM 168 O PHE A 12 8.348 1.954 6.169 1.00 0.00 O ATOM 169 CB PHE A 12 9.890 0.209 3.892 1.00 0.00 C ATOM 170 CG PHE A 12 10.685 0.138 2.614 1.00 0.00 C ATOM 171 CD1 PHE A 12 10.172 0.644 1.427 1.00 0.00 C ATOM 172 CD2 PHE A 12 11.951 -0.430 2.603 1.00 0.00 C ATOM 173 CE1 PHE A 12 10.903 0.583 0.257 1.00 0.00 C ATOM 174 CE2 PHE A 12 12.686 -0.494 1.435 1.00 0.00 C ATOM 175 CZ PHE A 12 12.162 0.014 0.261 1.00 0.00 C ATOM 0 H PHE A 12 10.391 2.665 4.083 1.00 0.00 H new ATOM 0 HA PHE A 12 8.126 1.145 3.079 1.00 0.00 H new ATOM 0 HB2 PHE A 12 10.575 0.376 4.723 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.412 -0.756 4.062 1.00 0.00 H new ATOM 0 HD1 PHE A 12 9.189 1.091 1.419 1.00 0.00 H new ATOM 0 HD2 PHE A 12 12.366 -0.826 3.518 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.491 0.979 -0.659 1.00 0.00 H new ATOM 0 HE2 PHE A 12 13.669 -0.941 1.439 1.00 0.00 H new ATOM 0 HZ PHE A 12 12.736 -0.034 -0.652 1.00 0.00 H new ATOM 185 N PRO A 13 7.018 0.360 5.286 1.00 0.00 N ATOM 186 CA PRO A 13 6.206 0.188 6.497 1.00 0.00 C ATOM 187 C PRO A 13 7.062 -0.187 7.706 1.00 0.00 C ATOM 188 O PRO A 13 6.691 0.088 8.848 1.00 0.00 O ATOM 189 CB PRO A 13 5.241 -0.947 6.132 1.00 0.00 C ATOM 190 CG PRO A 13 5.215 -0.960 4.642 1.00 0.00 C ATOM 191 CD PRO A 13 6.589 -0.544 4.205 1.00 0.00 C ATOM 0 HA PRO A 13 5.694 1.106 6.784 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.585 -1.902 6.530 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.247 -0.769 6.543 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.968 -1.952 4.264 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.459 -0.275 4.258 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.257 -1.399 4.104 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.570 -0.039 3.239 1.00 0.00 H new ATOM 199 N ASP A 14 8.216 -0.801 7.440 1.00 0.00 N ATOM 200 CA ASP A 14 9.140 -1.201 8.495 1.00 0.00 C ATOM 201 C ASP A 14 9.942 0.000 9.007 1.00 0.00 C ATOM 202 O ASP A 14 10.352 0.022 10.169 1.00 0.00 O ATOM 203 CB ASP A 14 10.085 -2.301 7.986 1.00 0.00 C ATOM 204 CG ASP A 14 10.870 -1.892 6.749 1.00 0.00 C ATOM 205 OD1 ASP A 14 11.763 -1.028 6.865 1.00 0.00 O ATOM 206 OD2 ASP A 14 10.585 -2.434 5.661 1.00 0.00 O ATOM 0 H ASP A 14 8.531 -1.032 6.498 1.00 0.00 H new ATOM 0 HA ASP A 14 8.557 -1.596 9.327 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.783 -2.567 8.780 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.503 -3.195 7.760 1.00 0.00 H new