USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 hydrogens (3 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 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 138:sc= 1.31 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.105 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.069 0.013 3.123 1.00 0.00 N ATOM 2 CA GLY A 1 -8.302 -0.665 4.117 1.00 0.00 C ATOM 3 C GLY A 1 -7.233 -1.445 3.445 1.00 0.00 C ATOM 4 O GLY A 1 -7.213 -2.677 3.501 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.822 0.564 3.582 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.866 0.053 4.812 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.942 -1.326 4.701 1.00 0.00 H new ATOM 8 N ARG A 2 -6.371 -0.750 2.753 1.00 0.00 N ATOM 9 CA ARG A 2 -5.347 -1.394 1.989 1.00 0.00 C ATOM 10 C ARG A 2 -4.116 -0.534 1.979 1.00 0.00 C ATOM 11 O ARG A 2 -4.154 0.590 1.510 1.00 0.00 O ATOM 12 CB ARG A 2 -5.834 -1.579 0.561 1.00 0.00 C ATOM 13 CG ARG A 2 -4.989 -2.512 -0.288 1.00 0.00 C ATOM 14 CD ARG A 2 -5.528 -2.590 -1.710 1.00 0.00 C ATOM 15 NE ARG A 2 -6.973 -2.870 -1.737 1.00 0.00 N ATOM 16 CZ ARG A 2 -7.605 -3.624 -2.634 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.940 -4.197 -3.636 1.00 0.00 N ATOM 18 NH2 ARG A 2 -8.911 -3.784 -2.521 1.00 0.00 N ATOM 0 H ARG A 2 -6.361 0.269 2.705 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.114 -2.362 2.432 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.855 -1.960 0.587 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.871 -0.604 0.076 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.957 -2.161 -0.305 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.980 -3.507 0.157 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.331 -1.649 -2.224 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.997 -3.369 -2.257 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.541 -2.448 -1.002 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.933 -4.061 -3.724 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.438 -4.772 -4.316 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.416 -3.334 -1.757 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.415 -4.358 -3.197 1.00 0.00 H new ATOM 32 N ALA A 3 -3.066 -1.040 2.530 1.00 0.00 N ATOM 33 CA ALA A 3 -1.788 -0.382 2.520 1.00 0.00 C ATOM 34 C ALA A 3 -0.735 -1.399 2.226 1.00 0.00 C ATOM 35 O ALA A 3 -0.755 -2.504 2.797 1.00 0.00 O ATOM 36 CB ALA A 3 -1.534 0.303 3.872 1.00 0.00 C ATOM 0 H ALA A 3 -3.063 -1.939 3.011 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.767 0.390 1.751 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.563 0.798 3.852 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.314 1.041 4.058 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.545 -0.444 4.666 1.00 0.00 H new ATOM 41 N THR A 4 0.147 -1.081 1.331 1.00 0.00 N ATOM 42 CA THR A 4 1.208 -1.969 1.004 1.00 0.00 C ATOM 43 C THR A 4 2.387 -1.719 1.917 1.00 0.00 C ATOM 44 O THR A 4 2.795 -0.565 2.137 1.00 0.00 O ATOM 45 CB THR A 4 1.618 -1.846 -0.483 1.00 0.00 C ATOM 46 OG1 THR A 4 1.869 -0.472 -0.815 1.00 0.00 O ATOM 47 CG2 THR A 4 0.527 -2.396 -1.393 1.00 0.00 C ATOM 0 H THR A 4 0.149 -0.203 0.812 1.00 0.00 H new ATOM 0 HA THR A 4 0.857 -2.990 1.153 1.00 0.00 H new ATOM 0 HB THR A 4 2.527 -2.428 -0.632 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.668 -0.412 -1.379 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.838 -2.299 -2.433 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.356 -3.447 -1.162 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.395 -1.836 -1.236 1.00 0.00 H new ATOM 55 N LYS A 5 2.882 -2.774 2.502 1.00 0.00 N ATOM 56 CA LYS A 5 4.022 -2.695 3.381 1.00 0.00 C ATOM 57 C LYS A 5 5.263 -2.658 2.531 1.00 0.00 C ATOM 58 O LYS A 5 6.253 -1.992 2.859 1.00 0.00 O ATOM 59 CB LYS A 5 4.037 -3.900 4.328 1.00 0.00 C ATOM 60 CG LYS A 5 2.751 -4.016 5.126 1.00 0.00 C ATOM 61 CD LYS A 5 2.699 -5.237 6.028 1.00 0.00 C ATOM 62 CE LYS A 5 3.725 -5.180 7.140 1.00 0.00 C ATOM 63 NZ LYS A 5 3.534 -6.282 8.099 1.00 0.00 N ATOM 0 H LYS A 5 2.508 -3.716 2.385 1.00 0.00 H new ATOM 0 HA LYS A 5 3.974 -1.795 3.995 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.188 -4.812 3.751 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.881 -3.812 5.012 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.630 -3.120 5.735 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.908 -4.049 4.436 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.703 -5.322 6.461 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.865 -6.133 5.431 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.728 -5.233 6.716 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.649 -4.225 7.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.251 -6.217 8.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.585 -6.215 8.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.631 -7.192 7.605 1.00 0.00 H new ATOM 77 N SER A 6 5.182 -3.345 1.425 1.00 0.00 N ATOM 78 CA SER A 6 6.211 -3.388 0.458 1.00 0.00 C ATOM 79 C SER A 6 6.209 -2.083 -0.339 1.00 0.00 C ATOM 80 O SER A 6 5.140 -1.522 -0.624 1.00 0.00 O ATOM 81 CB SER A 6 5.959 -4.601 -0.430 1.00 0.00 C ATOM 82 OG SER A 6 4.581 -4.674 -0.791 1.00 0.00 O ATOM 0 H SER A 6 4.366 -3.904 1.177 1.00 0.00 H new ATOM 0 HA SER A 6 7.194 -3.485 0.919 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.574 -4.537 -1.328 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.253 -5.511 0.094 1.00 0.00 H new ATOM 0 HG SER A 6 4.434 -5.456 -1.362 1.00 0.00 H new ATOM 88 N ILE A 7 7.376 -1.584 -0.663 1.00 0.00 N ATOM 89 CA ILE A 7 7.473 -0.346 -1.398 1.00 0.00 C ATOM 90 C ILE A 7 7.167 -0.583 -2.880 1.00 0.00 C ATOM 91 O ILE A 7 7.477 -1.652 -3.410 1.00 0.00 O ATOM 92 CB ILE A 7 8.855 0.332 -1.227 1.00 0.00 C ATOM 93 CG1 ILE A 7 9.984 -0.542 -1.798 1.00 0.00 C ATOM 94 CG2 ILE A 7 9.097 0.616 0.248 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.347 0.120 -1.778 1.00 0.00 C ATOM 0 H ILE A 7 8.271 -2.015 -0.430 1.00 0.00 H new ATOM 0 HA ILE A 7 6.730 0.337 -0.985 1.00 0.00 H new ATOM 0 HB ILE A 7 8.854 1.269 -1.784 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.034 -1.470 -1.229 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.737 -0.811 -2.825 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.069 1.093 0.372 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.317 1.278 0.624 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.078 -0.320 0.807 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.088 -0.561 -2.197 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.317 1.034 -2.372 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.618 0.364 -0.751 1.00 0.00 H new ATOM 107 N PRO A 8 6.527 0.375 -3.562 1.00 0.00 N ATOM 108 CA PRO A 8 6.089 1.657 -2.972 1.00 0.00 C ATOM 109 C PRO A 8 4.857 1.501 -2.047 1.00 0.00 C ATOM 110 O PRO A 8 3.940 0.718 -2.354 1.00 0.00 O ATOM 111 CB PRO A 8 5.715 2.486 -4.200 1.00 0.00 C ATOM 112 CG PRO A 8 5.306 1.481 -5.218 1.00 0.00 C ATOM 113 CD PRO A 8 6.183 0.288 -4.994 1.00 0.00 C ATOM 0 HA PRO A 8 6.862 2.099 -2.343 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.904 3.179 -3.979 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.558 3.083 -4.548 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.254 1.219 -5.107 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.432 1.874 -6.227 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.663 -0.641 -5.226 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.073 0.321 -5.623 1.00 0.00 H new ATOM 121 N PRO A 9 4.826 2.215 -0.903 1.00 0.00 N ATOM 122 CA PRO A 9 3.697 2.175 0.018 1.00 0.00 C ATOM 123 C PRO A 9 2.510 2.966 -0.529 1.00 0.00 C ATOM 124 O PRO A 9 2.514 4.212 -0.548 1.00 0.00 O ATOM 125 CB PRO A 9 4.225 2.829 1.308 1.00 0.00 C ATOM 126 CG PRO A 9 5.682 3.069 1.073 1.00 0.00 C ATOM 127 CD PRO A 9 5.874 3.118 -0.412 1.00 0.00 C ATOM 0 HA PRO A 9 3.340 1.158 0.178 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.703 3.763 1.515 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.069 2.179 2.169 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.000 4.003 1.536 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.282 2.274 1.515 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.754 4.128 -0.803 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.869 2.780 -0.703 1.00 0.00 H new ATOM 135 N ARG A 10 1.540 2.252 -1.015 1.00 0.00 N ATOM 136 CA ARG A 10 0.354 2.827 -1.577 1.00 0.00 C ATOM 137 C ARG A 10 -0.813 2.436 -0.710 1.00 0.00 C ATOM 138 O ARG A 10 -0.923 1.269 -0.303 1.00 0.00 O ATOM 139 CB ARG A 10 0.148 2.323 -3.006 1.00 0.00 C ATOM 140 CG ARG A 10 1.268 2.708 -3.962 1.00 0.00 C ATOM 141 CD ARG A 10 1.049 2.115 -5.337 1.00 0.00 C ATOM 142 NE ARG A 10 2.114 2.487 -6.277 1.00 0.00 N ATOM 143 CZ ARG A 10 2.340 1.896 -7.463 1.00 0.00 C ATOM 144 NH1 ARG A 10 1.578 0.878 -7.866 1.00 0.00 N ATOM 145 NH2 ARG A 10 3.333 2.329 -8.239 1.00 0.00 N ATOM 0 H ARG A 10 1.551 1.232 -1.033 1.00 0.00 H new ATOM 0 HA ARG A 10 0.444 3.913 -1.614 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.056 1.237 -2.988 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.794 2.717 -3.388 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.327 3.794 -4.038 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.223 2.364 -3.564 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.999 1.029 -5.259 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.088 2.451 -5.727 1.00 0.00 H new ATOM 0 HE ARG A 10 2.731 3.254 -6.009 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.818 0.544 -7.273 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.755 0.434 -8.767 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.918 3.106 -7.932 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.508 1.883 -9.140 1.00 0.00 H new ATOM 159 N ALA A 11 -1.647 3.388 -0.381 1.00 0.00 N ATOM 160 CA ALA A 11 -2.771 3.120 0.470 1.00 0.00 C ATOM 161 C ALA A 11 -4.052 3.478 -0.222 1.00 0.00 C ATOM 162 O ALA A 11 -4.087 4.386 -1.067 1.00 0.00 O ATOM 163 CB ALA A 11 -2.664 3.827 1.833 1.00 0.00 C ATOM 0 H ALA A 11 -1.567 4.356 -0.691 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.769 2.049 0.674 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.540 3.589 2.436 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.766 3.488 2.349 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.610 4.905 1.680 1.00 0.00 H new ATOM 168 N PHE A 12 -5.082 2.758 0.104 1.00 0.00 N ATOM 169 CA PHE A 12 -6.381 2.927 -0.493 1.00 0.00 C ATOM 170 C PHE A 12 -7.438 2.914 0.610 1.00 0.00 C ATOM 171 O PHE A 12 -7.278 2.204 1.623 1.00 0.00 O ATOM 172 CB PHE A 12 -6.651 1.806 -1.517 1.00 0.00 C ATOM 173 CG PHE A 12 -5.632 1.714 -2.627 1.00 0.00 C ATOM 174 CD1 PHE A 12 -4.562 0.837 -2.532 1.00 0.00 C ATOM 175 CD2 PHE A 12 -5.741 2.506 -3.756 1.00 0.00 C ATOM 176 CE1 PHE A 12 -3.626 0.750 -3.539 1.00 0.00 C ATOM 177 CE2 PHE A 12 -4.805 2.424 -4.767 1.00 0.00 C ATOM 178 CZ PHE A 12 -3.748 1.545 -4.657 1.00 0.00 C ATOM 0 H PHE A 12 -5.047 2.020 0.807 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.421 3.880 -1.021 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.685 0.852 -0.992 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.636 1.962 -1.957 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.461 0.213 -1.656 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.567 3.196 -3.847 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.799 0.061 -3.452 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.900 3.048 -5.644 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.016 1.480 -5.448 1.00 0.00 H new ATOM 188 N PRO A 13 -8.554 3.660 0.422 1.00 0.00 N ATOM 189 CA PRO A 13 -9.598 3.846 1.452 1.00 0.00 C ATOM 190 C PRO A 13 -10.460 2.605 1.739 1.00 0.00 C ATOM 191 O PRO A 13 -11.475 2.694 2.438 1.00 0.00 O ATOM 192 CB PRO A 13 -10.463 4.970 0.877 1.00 0.00 C ATOM 193 CG PRO A 13 -10.303 4.842 -0.593 1.00 0.00 C ATOM 194 CD PRO A 13 -8.885 4.406 -0.815 1.00 0.00 C ATOM 0 HA PRO A 13 -9.141 4.062 2.418 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.506 4.861 1.174 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.132 5.947 1.229 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -11.004 4.114 -1.000 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.503 5.790 -1.092 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.793 3.776 -1.700 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -8.221 5.258 -0.959 1.00 0.00 H new ATOM 202 N ASP A 14 -10.066 1.461 1.227 1.00 0.00 N ATOM 203 CA ASP A 14 -10.801 0.223 1.473 1.00 0.00 C ATOM 204 C ASP A 14 -10.104 -0.573 2.565 1.00 0.00 C ATOM 205 O ASP A 14 -10.513 -1.692 2.910 1.00 0.00 O ATOM 206 CB ASP A 14 -10.913 -0.628 0.196 1.00 0.00 C ATOM 207 CG ASP A 14 -9.604 -1.252 -0.242 1.00 0.00 C ATOM 208 OD1 ASP A 14 -9.458 -2.492 -0.157 1.00 0.00 O ATOM 209 OD2 ASP A 14 -8.712 -0.535 -0.684 1.00 0.00 O ATOM 0 H ASP A 14 -9.241 1.353 0.636 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.811 0.483 1.791 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.644 -1.419 0.361 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.295 -0.004 -0.612 1.00 0.00 H new TER 214 ASP A 14 HETATM 215 N WMH A 101 -1.118 2.654 3.428 1.00 0.00 N HETATM 216 C WMH A 101 -2.031 1.737 3.938 1.00 0.00 C HETATM 217 C1 WMH A 101 -1.357 3.595 2.535 1.00 0.00 C HETATM 218 C2 WMH A 101 -0.193 4.254 2.309 1.00 0.00 C HETATM 219 N1 WMH A 101 0.747 3.706 3.069 1.00 0.00 N HETATM 220 N2 WMH A 101 0.238 2.744 3.757 1.00 0.00 N