USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 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 Set 1.1: A 4 THR OG1 : rot 108:sc= 1.05 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= -0.0897 USER MOD Single : A 1 GLY N :NH3+ 169:sc= -0.0214 (180deg=-0.0733) USER MOD Single : A 5 LYS NZ :NH3+ 167:sc= -0.0266 (180deg=-0.269) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.981 0.759 3.458 1.00 0.00 N ATOM 2 CA GLY A 1 -8.145 0.124 4.436 1.00 0.00 C ATOM 3 C GLY A 1 -7.358 -0.999 3.842 1.00 0.00 C ATOM 4 O GLY A 1 -7.634 -2.176 4.108 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.645 1.403 3.934 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.464 0.859 4.865 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.761 -0.254 5.252 1.00 0.00 H new ATOM 8 N ARG A 2 -6.406 -0.650 3.025 1.00 0.00 N ATOM 9 CA ARG A 2 -5.553 -1.603 2.367 1.00 0.00 C ATOM 10 C ARG A 2 -4.262 -0.900 1.996 1.00 0.00 C ATOM 11 O ARG A 2 -4.297 0.112 1.322 1.00 0.00 O ATOM 12 CB ARG A 2 -6.258 -2.163 1.125 1.00 0.00 C ATOM 13 CG ARG A 2 -5.439 -3.151 0.326 1.00 0.00 C ATOM 14 CD ARG A 2 -6.244 -3.725 -0.818 1.00 0.00 C ATOM 15 NE ARG A 2 -5.455 -4.618 -1.660 1.00 0.00 N ATOM 16 CZ ARG A 2 -5.923 -5.340 -2.684 1.00 0.00 C ATOM 17 NH1 ARG A 2 -7.216 -5.307 -2.990 1.00 0.00 N ATOM 18 NH2 ARG A 2 -5.090 -6.091 -3.402 1.00 0.00 N ATOM 0 H ARG A 2 -6.196 0.321 2.792 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.331 -2.443 3.025 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.184 -2.647 1.437 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.535 -1.332 0.476 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.548 -2.659 -0.063 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.100 -3.957 0.977 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.101 -4.269 -0.419 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.638 -2.911 -1.426 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.460 -4.699 -1.449 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.855 -4.730 -2.443 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.569 -5.859 -3.772 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.097 -6.115 -3.171 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.445 -6.642 -4.183 1.00 0.00 H new ATOM 32 N ALA A 3 -3.152 -1.408 2.474 1.00 0.00 N ATOM 33 CA ALA A 3 -1.841 -0.821 2.240 1.00 0.00 C ATOM 34 C ALA A 3 -0.830 -1.916 2.012 1.00 0.00 C ATOM 35 O ALA A 3 -0.794 -2.884 2.769 1.00 0.00 O ATOM 36 CB ALA A 3 -1.437 0.035 3.462 1.00 0.00 C ATOM 0 H ALA A 3 -3.126 -2.253 3.045 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.875 -0.185 1.356 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.455 0.476 3.289 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.170 0.828 3.609 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.400 -0.594 4.351 1.00 0.00 H new ATOM 41 N THR A 4 -0.012 -1.770 0.990 1.00 0.00 N ATOM 42 CA THR A 4 1.002 -2.755 0.685 1.00 0.00 C ATOM 43 C THR A 4 2.198 -2.594 1.609 1.00 0.00 C ATOM 44 O THR A 4 2.709 -1.474 1.783 1.00 0.00 O ATOM 45 CB THR A 4 1.477 -2.657 -0.795 1.00 0.00 C ATOM 46 OG1 THR A 4 1.923 -1.321 -1.104 1.00 0.00 O ATOM 47 CG2 THR A 4 0.384 -3.050 -1.758 1.00 0.00 C ATOM 0 H THR A 4 -0.031 -0.973 0.354 1.00 0.00 H new ATOM 0 HA THR A 4 0.551 -3.736 0.837 1.00 0.00 H new ATOM 0 HB THR A 4 2.308 -3.353 -0.908 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.900 -1.313 -1.186 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.753 -2.969 -2.780 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.079 -4.078 -1.563 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.471 -2.387 -1.628 1.00 0.00 H new ATOM 55 N LYS A 5 2.645 -3.675 2.220 1.00 0.00 N ATOM 56 CA LYS A 5 3.828 -3.617 3.056 1.00 0.00 C ATOM 57 C LYS A 5 5.098 -3.669 2.189 1.00 0.00 C ATOM 58 O LYS A 5 5.799 -4.690 2.090 1.00 0.00 O ATOM 59 CB LYS A 5 3.809 -4.674 4.192 1.00 0.00 C ATOM 60 CG LYS A 5 3.643 -6.122 3.745 1.00 0.00 C ATOM 61 CD LYS A 5 3.609 -7.059 4.946 1.00 0.00 C ATOM 62 CE LYS A 5 3.514 -8.517 4.532 1.00 0.00 C ATOM 63 NZ LYS A 5 4.678 -8.937 3.728 1.00 0.00 N ATOM 0 H LYS A 5 2.211 -4.596 2.154 1.00 0.00 H new ATOM 0 HA LYS A 5 3.832 -2.658 3.574 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.738 -4.591 4.756 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.998 -4.429 4.877 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.723 -6.227 3.170 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.464 -6.400 3.085 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.507 -6.911 5.546 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.758 -6.806 5.578 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.442 -9.143 5.421 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.601 -8.673 3.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.691 -9.974 3.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.612 -8.520 2.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.553 -8.613 4.188 1.00 0.00 H new ATOM 77 N SER A 6 5.317 -2.583 1.494 1.00 0.00 N ATOM 78 CA SER A 6 6.391 -2.427 0.552 1.00 0.00 C ATOM 79 C SER A 6 6.596 -0.948 0.301 1.00 0.00 C ATOM 80 O SER A 6 5.752 -0.152 0.687 1.00 0.00 O ATOM 81 CB SER A 6 5.992 -3.126 -0.739 1.00 0.00 C ATOM 82 OG SER A 6 4.670 -2.740 -1.102 1.00 0.00 O ATOM 0 H SER A 6 4.729 -1.753 1.573 1.00 0.00 H new ATOM 0 HA SER A 6 7.316 -2.860 0.932 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.689 -2.866 -1.536 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.044 -4.207 -0.610 1.00 0.00 H new ATOM 0 HG SER A 6 4.415 -3.190 -1.935 1.00 0.00 H new ATOM 88 N ILE A 7 7.684 -0.587 -0.325 1.00 0.00 N ATOM 89 CA ILE A 7 7.932 0.783 -0.709 1.00 0.00 C ATOM 90 C ILE A 7 8.128 0.799 -2.229 1.00 0.00 C ATOM 91 O ILE A 7 8.935 0.018 -2.749 1.00 0.00 O ATOM 92 CB ILE A 7 9.194 1.422 0.004 1.00 0.00 C ATOM 93 CG1 ILE A 7 9.025 1.536 1.546 1.00 0.00 C ATOM 94 CG2 ILE A 7 9.523 2.796 -0.578 1.00 0.00 C ATOM 95 CD1 ILE A 7 9.127 0.230 2.316 1.00 0.00 C ATOM 0 H ILE A 7 8.428 -1.235 -0.585 1.00 0.00 H new ATOM 0 HA ILE A 7 7.081 1.388 -0.397 1.00 0.00 H new ATOM 0 HB ILE A 7 10.022 0.739 -0.188 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.782 2.222 1.927 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.054 1.985 1.755 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.394 3.208 -0.068 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.738 2.698 -1.642 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.672 3.463 -0.440 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.995 0.424 3.380 1.00 0.00 H new ATOM 0 HD12 ILE A 7 8.353 -0.456 1.973 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.107 -0.216 2.148 1.00 0.00 H new ATOM 107 N PRO A 8 7.392 1.634 -2.983 1.00 0.00 N ATOM 108 CA PRO A 8 6.382 2.571 -2.456 1.00 0.00 C ATOM 109 C PRO A 8 5.126 1.861 -1.958 1.00 0.00 C ATOM 110 O PRO A 8 4.664 0.875 -2.575 1.00 0.00 O ATOM 111 CB PRO A 8 6.021 3.427 -3.681 1.00 0.00 C ATOM 112 CG PRO A 8 7.100 3.167 -4.655 1.00 0.00 C ATOM 113 CD PRO A 8 7.498 1.754 -4.429 1.00 0.00 C ATOM 0 HA PRO A 8 6.766 3.131 -1.603 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.048 3.148 -4.085 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.968 4.485 -3.423 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.753 3.319 -5.677 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.941 3.842 -4.500 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.838 1.057 -4.945 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.510 1.554 -4.781 1.00 0.00 H new ATOM 121 N PRO A 9 4.568 2.321 -0.840 1.00 0.00 N ATOM 122 CA PRO A 9 3.366 1.753 -0.294 1.00 0.00 C ATOM 123 C PRO A 9 2.120 2.270 -1.018 1.00 0.00 C ATOM 124 O PRO A 9 1.901 3.489 -1.145 1.00 0.00 O ATOM 125 CB PRO A 9 3.386 2.197 1.170 1.00 0.00 C ATOM 126 CG PRO A 9 4.165 3.472 1.185 1.00 0.00 C ATOM 127 CD PRO A 9 5.085 3.438 -0.009 1.00 0.00 C ATOM 0 HA PRO A 9 3.328 0.669 -0.404 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.375 2.349 1.549 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.853 1.443 1.803 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.498 4.333 1.134 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.735 3.565 2.109 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.064 4.382 -0.554 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.119 3.266 0.290 1.00 0.00 H new ATOM 135 N ARG A 10 1.342 1.358 -1.525 1.00 0.00 N ATOM 136 CA ARG A 10 0.123 1.690 -2.202 1.00 0.00 C ATOM 137 C ARG A 10 -1.006 1.452 -1.257 1.00 0.00 C ATOM 138 O ARG A 10 -1.077 0.382 -0.632 1.00 0.00 O ATOM 139 CB ARG A 10 -0.066 0.840 -3.459 1.00 0.00 C ATOM 140 CG ARG A 10 1.007 1.028 -4.519 1.00 0.00 C ATOM 141 CD ARG A 10 1.125 2.481 -4.960 1.00 0.00 C ATOM 142 NE ARG A 10 -0.155 3.030 -5.429 1.00 0.00 N ATOM 143 CZ ARG A 10 -0.297 3.943 -6.396 1.00 0.00 C ATOM 144 NH1 ARG A 10 0.764 4.395 -7.064 1.00 0.00 N ATOM 145 NH2 ARG A 10 -1.504 4.409 -6.681 1.00 0.00 N ATOM 0 H ARG A 10 1.537 0.358 -1.480 1.00 0.00 H new ATOM 0 HA ARG A 10 0.156 2.734 -2.515 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.092 -0.211 -3.170 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.036 1.074 -3.897 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.966 0.689 -4.128 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.776 0.405 -5.383 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.492 3.082 -4.128 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.864 2.557 -5.758 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.004 2.687 -4.980 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.695 4.045 -6.840 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.645 5.091 -7.800 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.316 4.071 -6.164 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.621 5.105 -7.417 1.00 0.00 H new ATOM 159 N ALA A 11 -1.859 2.428 -1.104 1.00 0.00 N ATOM 160 CA ALA A 11 -2.950 2.283 -0.193 1.00 0.00 C ATOM 161 C ALA A 11 -4.252 2.583 -0.876 1.00 0.00 C ATOM 162 O ALA A 11 -4.286 3.243 -1.932 1.00 0.00 O ATOM 163 CB ALA A 11 -2.817 3.163 1.076 1.00 0.00 C ATOM 0 H ALA A 11 -1.817 3.321 -1.595 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.928 1.244 0.135 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.680 3.002 1.722 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.907 2.894 1.612 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.771 4.213 0.787 1.00 0.00 H new ATOM 168 N PHE A 12 -5.300 2.086 -0.293 1.00 0.00 N ATOM 169 CA PHE A 12 -6.642 2.309 -0.738 1.00 0.00 C ATOM 170 C PHE A 12 -7.440 2.797 0.456 1.00 0.00 C ATOM 171 O PHE A 12 -7.216 2.315 1.576 1.00 0.00 O ATOM 172 CB PHE A 12 -7.259 1.027 -1.303 1.00 0.00 C ATOM 173 CG PHE A 12 -6.557 0.488 -2.515 1.00 0.00 C ATOM 174 CD1 PHE A 12 -6.805 1.020 -3.764 1.00 0.00 C ATOM 175 CD2 PHE A 12 -5.659 -0.556 -2.406 1.00 0.00 C ATOM 176 CE1 PHE A 12 -6.175 0.522 -4.881 1.00 0.00 C ATOM 177 CE2 PHE A 12 -5.023 -1.058 -3.516 1.00 0.00 C ATOM 178 CZ PHE A 12 -5.281 -0.521 -4.759 1.00 0.00 C ATOM 0 H PHE A 12 -5.242 1.493 0.535 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.651 3.047 -1.540 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -7.256 0.263 -0.526 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.301 1.220 -1.557 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -7.503 1.838 -3.866 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.454 -0.983 -1.436 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -6.380 0.947 -5.852 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.321 -1.873 -3.414 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.785 -0.915 -5.634 1.00 0.00 H new ATOM 188 N PRO A 13 -8.391 3.733 0.260 1.00 0.00 N ATOM 189 CA PRO A 13 -9.128 4.368 1.364 1.00 0.00 C ATOM 190 C PRO A 13 -10.016 3.413 2.163 1.00 0.00 C ATOM 191 O PRO A 13 -10.481 3.761 3.242 1.00 0.00 O ATOM 192 CB PRO A 13 -9.978 5.445 0.672 1.00 0.00 C ATOM 193 CG PRO A 13 -9.362 5.614 -0.668 1.00 0.00 C ATOM 194 CD PRO A 13 -8.830 4.266 -1.040 1.00 0.00 C ATOM 0 HA PRO A 13 -8.433 4.758 2.108 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.020 5.135 0.592 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.966 6.379 1.233 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.096 5.960 -1.396 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.564 6.356 -0.642 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -9.595 3.639 -1.499 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -8.006 4.336 -1.750 1.00 0.00 H new ATOM 202 N ASP A 14 -10.235 2.209 1.657 1.00 0.00 N ATOM 203 CA ASP A 14 -11.079 1.243 2.367 1.00 0.00 C ATOM 204 C ASP A 14 -10.266 0.486 3.406 1.00 0.00 C ATOM 205 O ASP A 14 -10.803 -0.320 4.163 1.00 0.00 O ATOM 206 CB ASP A 14 -11.772 0.246 1.418 1.00 0.00 C ATOM 207 CG ASP A 14 -10.832 -0.755 0.791 1.00 0.00 C ATOM 208 OD1 ASP A 14 -10.089 -0.387 -0.126 1.00 0.00 O ATOM 209 OD2 ASP A 14 -10.859 -1.941 1.167 1.00 0.00 O ATOM 0 H ASP A 14 -9.850 1.875 0.773 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.862 1.819 2.861 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.543 -0.291 1.971 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -12.275 0.802 0.627 1.00 0.00 H new TER 214 ASP A 14 HETATM 215 N WMH A 101 -1.173 2.356 2.803 1.00 0.00 N HETATM 216 C WMH A 101 -1.999 1.449 3.448 1.00 0.00 C HETATM 217 C1 WMH A 101 -1.483 3.115 1.770 1.00 0.00 C HETATM 218 C2 WMH A 101 -0.376 3.826 1.438 1.00 0.00 C HETATM 219 N1 WMH A 101 0.597 3.496 2.282 1.00 0.00 N HETATM 220 N2 WMH A 101 0.162 2.619 3.119 1.00 0.00 N