USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, 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 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 Single : A 1 GLY N :NH3+ 180:sc= -0.0891 (180deg=-0.0891) USER MOD Single : A 4 THR OG1 : rot 128:sc= 0.783 USER MOD Single : A 5 LYS NZ :NH3+ 165:sc= -0.0561 (180deg=-0.328) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0141 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.142 -1.409 5.011 1.00 0.00 N ATOM 2 CA GLY A 1 -6.032 -2.211 5.481 1.00 0.00 C ATOM 3 C GLY A 1 -5.304 -2.832 4.330 1.00 0.00 C ATOM 4 O GLY A 1 -4.761 -3.941 4.422 1.00 0.00 O ATOM 0 H2 GLY A 1 -7.634 -0.987 5.824 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.347 -1.590 6.059 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.397 -2.990 6.150 1.00 0.00 H new ATOM 8 N ARG A 2 -5.312 -2.132 3.243 1.00 0.00 N ATOM 9 CA ARG A 2 -4.691 -2.565 2.032 1.00 0.00 C ATOM 10 C ARG A 2 -3.508 -1.665 1.780 1.00 0.00 C ATOM 11 O ARG A 2 -3.655 -0.459 1.803 1.00 0.00 O ATOM 12 CB ARG A 2 -5.692 -2.418 0.897 1.00 0.00 C ATOM 13 CG ARG A 2 -5.234 -2.940 -0.440 1.00 0.00 C ATOM 14 CD ARG A 2 -6.232 -2.583 -1.530 1.00 0.00 C ATOM 15 NE ARG A 2 -7.603 -3.022 -1.215 1.00 0.00 N ATOM 16 CZ ARG A 2 -8.438 -3.613 -2.079 1.00 0.00 C ATOM 17 NH1 ARG A 2 -8.023 -3.948 -3.306 1.00 0.00 N ATOM 18 NH2 ARG A 2 -9.679 -3.881 -1.707 1.00 0.00 N ATOM 0 H ARG A 2 -5.762 -1.220 3.170 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.369 -3.604 2.100 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.610 -2.936 1.175 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.942 -1.362 0.790 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.257 -2.522 -0.684 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.114 -4.022 -0.391 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.227 -1.504 -1.682 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.916 -3.038 -2.469 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.942 -2.864 -0.266 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.063 -3.754 -3.590 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.667 -4.398 -3.957 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.994 -3.638 -0.768 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -10.321 -4.331 -2.359 1.00 0.00 H new ATOM 32 N CYS A 3 -2.359 -2.229 1.582 1.00 0.00 N ATOM 33 CA CYS A 3 -1.173 -1.444 1.329 1.00 0.00 C ATOM 34 C CYS A 3 -0.385 -2.111 0.248 1.00 0.00 C ATOM 35 O CYS A 3 -0.476 -3.330 0.095 1.00 0.00 O ATOM 36 CB CYS A 3 -0.309 -1.340 2.595 1.00 0.00 C ATOM 37 SG CYS A 3 -1.159 -0.645 4.054 1.00 0.00 S ATOM 0 H CYS A 3 -2.207 -3.238 1.589 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.466 -0.438 1.028 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.060 -2.334 2.848 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.562 -0.724 2.373 1.00 0.00 H new ATOM 42 N THR A 4 0.349 -1.350 -0.520 1.00 0.00 N ATOM 43 CA THR A 4 1.204 -1.929 -1.510 1.00 0.00 C ATOM 44 C THR A 4 2.355 -2.641 -0.806 1.00 0.00 C ATOM 45 O THR A 4 3.004 -2.069 0.086 1.00 0.00 O ATOM 46 CB THR A 4 1.744 -0.853 -2.485 1.00 0.00 C ATOM 47 OG1 THR A 4 2.311 0.242 -1.745 1.00 0.00 O ATOM 48 CG2 THR A 4 0.638 -0.333 -3.393 1.00 0.00 C ATOM 0 H THR A 4 0.369 -0.331 -0.476 1.00 0.00 H new ATOM 0 HA THR A 4 0.633 -2.644 -2.102 1.00 0.00 H new ATOM 0 HB THR A 4 2.513 -1.315 -3.104 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.216 0.425 -2.073 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.045 0.421 -4.067 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.228 -1.158 -3.976 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.152 0.111 -2.787 1.00 0.00 H new ATOM 56 N LYS A 5 2.563 -3.893 -1.142 1.00 0.00 N ATOM 57 CA LYS A 5 3.618 -4.680 -0.531 1.00 0.00 C ATOM 58 C LYS A 5 4.977 -4.272 -1.069 1.00 0.00 C ATOM 59 O LYS A 5 6.015 -4.543 -0.457 1.00 0.00 O ATOM 60 CB LYS A 5 3.349 -6.167 -0.724 1.00 0.00 C ATOM 61 CG LYS A 5 2.088 -6.636 -0.012 1.00 0.00 C ATOM 62 CD LYS A 5 1.758 -8.081 -0.325 1.00 0.00 C ATOM 63 CE LYS A 5 0.456 -8.516 0.332 1.00 0.00 C ATOM 64 NZ LYS A 5 -0.697 -7.688 -0.092 1.00 0.00 N ATOM 0 H LYS A 5 2.013 -4.394 -1.840 1.00 0.00 H new ATOM 0 HA LYS A 5 3.628 -4.484 0.541 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.260 -6.380 -1.789 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.202 -6.737 -0.355 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.216 -6.519 1.064 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.251 -6.002 -0.304 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.682 -8.211 -1.405 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.570 -8.722 0.017 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.260 -9.560 0.086 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.562 -8.458 1.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.583 -8.166 0.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.651 -6.761 0.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.668 -7.555 -1.123 1.00 0.00 H new ATOM 78 N SER A 6 4.961 -3.624 -2.202 1.00 0.00 N ATOM 79 CA SER A 6 6.149 -3.079 -2.768 1.00 0.00 C ATOM 80 C SER A 6 6.355 -1.659 -2.237 1.00 0.00 C ATOM 81 O SER A 6 5.371 -0.936 -1.970 1.00 0.00 O ATOM 82 CB SER A 6 6.038 -3.086 -4.284 1.00 0.00 C ATOM 83 OG SER A 6 4.826 -2.466 -4.703 1.00 0.00 O ATOM 0 H SER A 6 4.119 -3.463 -2.754 1.00 0.00 H new ATOM 0 HA SER A 6 7.011 -3.683 -2.486 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.889 -2.562 -4.718 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.074 -4.112 -4.651 1.00 0.00 H new ATOM 0 HG SER A 6 4.773 -2.479 -5.682 1.00 0.00 H new ATOM 89 N ILE A 7 7.595 -1.269 -2.065 1.00 0.00 N ATOM 90 CA ILE A 7 7.917 0.053 -1.570 1.00 0.00 C ATOM 91 C ILE A 7 7.719 1.141 -2.647 1.00 0.00 C ATOM 92 O ILE A 7 7.930 0.887 -3.834 1.00 0.00 O ATOM 93 CB ILE A 7 9.349 0.120 -0.903 1.00 0.00 C ATOM 94 CG1 ILE A 7 10.497 -0.406 -1.816 1.00 0.00 C ATOM 95 CG2 ILE A 7 9.354 -0.633 0.420 1.00 0.00 C ATOM 96 CD1 ILE A 7 10.896 0.496 -2.970 1.00 0.00 C ATOM 0 H ILE A 7 8.407 -1.853 -2.262 1.00 0.00 H new ATOM 0 HA ILE A 7 7.203 0.266 -0.775 1.00 0.00 H new ATOM 0 HB ILE A 7 9.549 1.178 -0.735 1.00 0.00 H new ATOM 0 HG12 ILE A 7 11.376 -0.580 -1.196 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.197 -1.372 -2.223 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.347 -0.577 0.866 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.626 -0.185 1.097 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.092 -1.677 0.246 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.702 0.028 -3.535 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.038 0.652 -3.623 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.235 1.456 -2.581 1.00 0.00 H new ATOM 108 N PRO A 8 7.243 2.332 -2.264 1.00 0.00 N ATOM 109 CA PRO A 8 6.841 2.628 -0.896 1.00 0.00 C ATOM 110 C PRO A 8 5.431 2.085 -0.608 1.00 0.00 C ATOM 111 O PRO A 8 4.596 1.977 -1.525 1.00 0.00 O ATOM 112 CB PRO A 8 6.856 4.158 -0.849 1.00 0.00 C ATOM 113 CG PRO A 8 6.548 4.583 -2.241 1.00 0.00 C ATOM 114 CD PRO A 8 7.069 3.497 -3.151 1.00 0.00 C ATOM 0 HA PRO A 8 7.492 2.170 -0.151 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.116 4.540 -0.146 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.827 4.535 -0.526 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.475 4.719 -2.376 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.021 5.538 -2.468 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.367 3.282 -3.957 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.011 3.786 -3.617 1.00 0.00 H new ATOM 122 N PRO A 9 5.156 1.697 0.637 1.00 0.00 N ATOM 123 CA PRO A 9 3.864 1.165 1.001 1.00 0.00 C ATOM 124 C PRO A 9 2.784 2.249 1.055 1.00 0.00 C ATOM 125 O PRO A 9 2.768 3.105 1.950 1.00 0.00 O ATOM 126 CB PRO A 9 4.092 0.545 2.378 1.00 0.00 C ATOM 127 CG PRO A 9 5.261 1.270 2.946 1.00 0.00 C ATOM 128 CD PRO A 9 6.091 1.732 1.781 1.00 0.00 C ATOM 0 HA PRO A 9 3.501 0.446 0.267 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.212 0.659 3.011 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.292 -0.524 2.300 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.935 2.117 3.549 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.840 0.618 3.600 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.484 2.736 1.944 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.947 1.077 1.617 1.00 0.00 H new ATOM 136 N ARG A 10 1.943 2.251 0.070 1.00 0.00 N ATOM 137 CA ARG A 10 0.837 3.157 0.008 1.00 0.00 C ATOM 138 C ARG A 10 -0.379 2.420 0.507 1.00 0.00 C ATOM 139 O ARG A 10 -0.719 1.352 -0.012 1.00 0.00 O ATOM 140 CB ARG A 10 0.644 3.659 -1.422 1.00 0.00 C ATOM 141 CG ARG A 10 -0.505 4.639 -1.602 1.00 0.00 C ATOM 142 CD ARG A 10 -0.525 5.193 -3.018 1.00 0.00 C ATOM 143 NE ARG A 10 -0.661 4.139 -4.032 1.00 0.00 N ATOM 144 CZ ARG A 10 0.132 4.010 -5.110 1.00 0.00 C ATOM 145 NH1 ARG A 10 1.089 4.906 -5.361 1.00 0.00 N ATOM 146 NH2 ARG A 10 -0.048 2.999 -5.947 1.00 0.00 N ATOM 0 H ARG A 10 2.005 1.615 -0.725 1.00 0.00 H new ATOM 0 HA ARG A 10 1.014 4.035 0.629 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.566 4.137 -1.752 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.478 2.802 -2.074 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.451 4.141 -1.388 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.407 5.457 -0.888 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.351 5.897 -3.118 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.394 5.751 -3.199 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.410 3.457 -3.910 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.224 5.698 -4.732 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.685 4.799 -6.182 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.788 2.319 -5.773 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.553 2.901 -6.765 1.00 0.00 H new ATOM 160 N CYS A 11 -0.991 2.951 1.517 1.00 0.00 N ATOM 161 CA CYS A 11 -2.094 2.301 2.163 1.00 0.00 C ATOM 162 C CYS A 11 -3.430 2.923 1.837 1.00 0.00 C ATOM 163 O CYS A 11 -3.526 4.102 1.469 1.00 0.00 O ATOM 164 CB CYS A 11 -1.883 2.257 3.665 1.00 0.00 C ATOM 165 SG CYS A 11 -0.454 1.253 4.186 1.00 0.00 S ATOM 0 H CYS A 11 -0.741 3.853 1.922 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.122 1.285 1.770 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.752 3.275 4.033 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.783 1.861 4.136 1.00 0.00 H new ATOM 170 N PHE A 12 -4.437 2.103 1.941 1.00 0.00 N ATOM 171 CA PHE A 12 -5.806 2.448 1.738 1.00 0.00 C ATOM 172 C PHE A 12 -6.529 2.079 3.037 1.00 0.00 C ATOM 173 O PHE A 12 -6.098 1.133 3.721 1.00 0.00 O ATOM 174 CB PHE A 12 -6.366 1.637 0.552 1.00 0.00 C ATOM 175 CG PHE A 12 -5.547 1.753 -0.714 1.00 0.00 C ATOM 176 CD1 PHE A 12 -5.741 2.802 -1.584 1.00 0.00 C ATOM 177 CD2 PHE A 12 -4.577 0.809 -1.020 1.00 0.00 C ATOM 178 CE1 PHE A 12 -4.987 2.916 -2.735 1.00 0.00 C ATOM 179 CE2 PHE A 12 -3.822 0.914 -2.165 1.00 0.00 C ATOM 180 CZ PHE A 12 -4.028 1.969 -3.025 1.00 0.00 C ATOM 0 H PHE A 12 -4.312 1.120 2.184 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.937 3.505 1.506 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.426 0.587 0.839 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.383 1.969 0.346 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.493 3.545 -1.363 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.412 -0.021 -0.349 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.148 3.746 -3.407 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.070 0.171 -2.388 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.439 2.055 -3.926 1.00 0.00 H new ATOM 190 N PRO A 13 -7.638 2.771 3.387 1.00 0.00 N ATOM 191 CA PRO A 13 -8.324 2.619 4.702 1.00 0.00 C ATOM 192 C PRO A 13 -8.954 1.242 4.965 1.00 0.00 C ATOM 193 O PRO A 13 -9.548 1.023 6.020 1.00 0.00 O ATOM 194 CB PRO A 13 -9.420 3.682 4.648 1.00 0.00 C ATOM 195 CG PRO A 13 -9.679 3.857 3.200 1.00 0.00 C ATOM 196 CD PRO A 13 -8.336 3.757 2.541 1.00 0.00 C ATOM 0 HA PRO A 13 -7.601 2.725 5.511 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.316 3.358 5.177 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.095 4.614 5.111 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.358 3.090 2.827 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.145 4.821 2.998 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.415 3.421 1.507 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.819 4.717 2.525 1.00 0.00 H new ATOM 204 N ASP A 14 -8.834 0.333 4.034 1.00 0.00 N ATOM 205 CA ASP A 14 -9.383 -0.996 4.208 1.00 0.00 C ATOM 206 C ASP A 14 -8.306 -1.958 4.689 1.00 0.00 C ATOM 207 O ASP A 14 -8.540 -3.169 4.812 1.00 0.00 O ATOM 208 CB ASP A 14 -10.059 -1.508 2.919 1.00 0.00 C ATOM 209 CG ASP A 14 -9.116 -1.718 1.747 1.00 0.00 C ATOM 210 OD1 ASP A 14 -9.053 -2.855 1.215 1.00 0.00 O ATOM 211 OD2 ASP A 14 -8.465 -0.760 1.316 1.00 0.00 O ATOM 0 H ASP A 14 -8.361 0.484 3.143 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.158 -0.941 4.972 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.560 -2.451 3.138 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.831 -0.798 2.623 1.00 0.00 H new