USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 108 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+ 161:sc= -0.264 (180deg=-0.698) USER MOD Single : A 4 THR OG1 : rot -147:sc= 1 USER MOD Single : A 5 LYS NZ :NH3+ 169:sc=-0.00443 (180deg=-0.136) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.333 -1.916 1.335 1.00 0.00 N ATOM 2 CA GLY A 1 -7.802 -2.952 2.171 1.00 0.00 C ATOM 3 C GLY A 1 -6.578 -3.497 1.534 1.00 0.00 C ATOM 4 O GLY A 1 -6.381 -4.706 1.459 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.330 -1.748 1.581 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.569 -2.557 3.160 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.540 -3.742 2.309 1.00 0.00 H new ATOM 8 N ARG A 2 -5.758 -2.598 1.053 1.00 0.00 N ATOM 9 CA ARG A 2 -4.579 -2.953 0.340 1.00 0.00 C ATOM 10 C ARG A 2 -3.461 -2.007 0.693 1.00 0.00 C ATOM 11 O ARG A 2 -3.483 -0.832 0.327 1.00 0.00 O ATOM 12 CB ARG A 2 -4.839 -2.938 -1.168 1.00 0.00 C ATOM 13 CG ARG A 2 -3.625 -3.288 -2.016 1.00 0.00 C ATOM 14 CD ARG A 2 -3.980 -3.337 -3.489 1.00 0.00 C ATOM 15 NE ARG A 2 -4.993 -4.365 -3.781 1.00 0.00 N ATOM 16 CZ ARG A 2 -5.793 -4.381 -4.861 1.00 0.00 C ATOM 17 NH1 ARG A 2 -5.728 -3.403 -5.761 1.00 0.00 N ATOM 18 NH2 ARG A 2 -6.647 -5.380 -5.031 1.00 0.00 N ATOM 0 H ARG A 2 -5.900 -1.593 1.151 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.287 -3.964 0.625 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.640 -3.642 -1.394 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.194 -1.948 -1.454 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.840 -2.550 -1.853 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.226 -4.253 -1.703 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.352 -2.362 -3.804 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.081 -3.539 -4.072 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.096 -5.126 -3.110 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.068 -2.636 -5.633 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.338 -3.421 -6.578 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.695 -6.132 -4.344 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.256 -5.397 -5.849 1.00 0.00 H new ATOM 32 N ALA A 3 -2.547 -2.494 1.446 1.00 0.00 N ATOM 33 CA ALA A 3 -1.368 -1.776 1.790 1.00 0.00 C ATOM 34 C ALA A 3 -0.210 -2.425 1.113 1.00 0.00 C ATOM 35 O ALA A 3 -0.080 -3.646 1.124 1.00 0.00 O ATOM 36 CB ALA A 3 -1.199 -1.746 3.308 1.00 0.00 C ATOM 0 H ALA A 3 -2.595 -3.428 1.854 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.434 -0.741 1.455 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.294 -1.194 3.563 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.062 -1.257 3.761 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.121 -2.766 3.686 1.00 0.00 H new ATOM 41 N THR A 4 0.610 -1.643 0.504 1.00 0.00 N ATOM 42 CA THR A 4 1.709 -2.172 -0.204 1.00 0.00 C ATOM 43 C THR A 4 2.908 -2.343 0.704 1.00 0.00 C ATOM 44 O THR A 4 3.116 -1.555 1.642 1.00 0.00 O ATOM 45 CB THR A 4 2.050 -1.284 -1.421 1.00 0.00 C ATOM 46 OG1 THR A 4 2.193 0.088 -1.012 1.00 0.00 O ATOM 47 CG2 THR A 4 0.958 -1.375 -2.476 1.00 0.00 C ATOM 0 H THR A 4 0.534 -0.626 0.485 1.00 0.00 H new ATOM 0 HA THR A 4 1.433 -3.159 -0.574 1.00 0.00 H new ATOM 0 HB THR A 4 2.989 -1.641 -1.845 1.00 0.00 H new ATOM 0 HG1 THR A 4 1.890 0.678 -1.734 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.218 -0.742 -3.324 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.860 -2.408 -2.810 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.012 -1.040 -2.050 1.00 0.00 H new ATOM 55 N LYS A 5 3.647 -3.405 0.489 1.00 0.00 N ATOM 56 CA LYS A 5 4.887 -3.612 1.205 1.00 0.00 C ATOM 57 C LYS A 5 6.009 -2.980 0.408 1.00 0.00 C ATOM 58 O LYS A 5 7.151 -2.872 0.863 1.00 0.00 O ATOM 59 CB LYS A 5 5.150 -5.099 1.455 1.00 0.00 C ATOM 60 CG LYS A 5 4.112 -5.758 2.347 1.00 0.00 C ATOM 61 CD LYS A 5 4.445 -7.213 2.612 1.00 0.00 C ATOM 62 CE LYS A 5 3.409 -7.877 3.517 1.00 0.00 C ATOM 63 NZ LYS A 5 2.059 -7.898 2.908 1.00 0.00 N ATOM 0 H LYS A 5 3.412 -4.141 -0.177 1.00 0.00 H new ATOM 0 HA LYS A 5 4.823 -3.142 2.186 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.178 -5.620 0.498 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.134 -5.214 1.910 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.051 -5.220 3.293 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.131 -5.689 1.877 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.499 -7.751 1.666 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.429 -7.282 3.075 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.722 -8.898 3.735 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.368 -7.346 4.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.436 -8.515 3.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.669 -6.934 2.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.123 -8.260 1.935 1.00 0.00 H new ATOM 77 N SER A 6 5.665 -2.568 -0.785 1.00 0.00 N ATOM 78 CA SER A 6 6.553 -1.861 -1.642 1.00 0.00 C ATOM 79 C SER A 6 6.735 -0.452 -1.099 1.00 0.00 C ATOM 80 O SER A 6 5.810 0.118 -0.525 1.00 0.00 O ATOM 81 CB SER A 6 5.967 -1.838 -3.043 1.00 0.00 C ATOM 82 OG SER A 6 5.700 -3.165 -3.474 1.00 0.00 O ATOM 0 H SER A 6 4.740 -2.722 -1.186 1.00 0.00 H new ATOM 0 HA SER A 6 7.528 -2.347 -1.683 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.049 -1.251 -3.054 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.662 -1.355 -3.730 1.00 0.00 H new ATOM 0 HG SER A 6 5.321 -3.145 -4.377 1.00 0.00 H new ATOM 88 N ILE A 7 7.912 0.072 -1.246 1.00 0.00 N ATOM 89 CA ILE A 7 8.244 1.376 -0.746 1.00 0.00 C ATOM 90 C ILE A 7 7.991 2.417 -1.843 1.00 0.00 C ATOM 91 O ILE A 7 8.384 2.198 -3.001 1.00 0.00 O ATOM 92 CB ILE A 7 9.737 1.395 -0.294 1.00 0.00 C ATOM 93 CG1 ILE A 7 9.959 0.337 0.805 1.00 0.00 C ATOM 94 CG2 ILE A 7 10.153 2.777 0.194 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.394 0.204 1.264 1.00 0.00 C ATOM 0 H ILE A 7 8.682 -0.398 -1.723 1.00 0.00 H new ATOM 0 HA ILE A 7 7.620 1.618 0.115 1.00 0.00 H new ATOM 0 HB ILE A 7 10.362 1.154 -1.154 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.337 0.588 1.664 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.617 -0.630 0.436 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.199 2.755 0.501 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.027 3.501 -0.611 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.532 3.066 1.042 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.459 -0.561 2.037 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.021 -0.080 0.419 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.737 1.157 1.667 1.00 0.00 H new ATOM 107 N PRO A 8 7.313 3.542 -1.529 1.00 0.00 N ATOM 108 CA PRO A 8 6.777 3.843 -0.189 1.00 0.00 C ATOM 109 C PRO A 8 5.440 3.133 0.041 1.00 0.00 C ATOM 110 O PRO A 8 4.664 2.970 -0.902 1.00 0.00 O ATOM 111 CB PRO A 8 6.553 5.375 -0.230 1.00 0.00 C ATOM 112 CG PRO A 8 7.066 5.821 -1.568 1.00 0.00 C ATOM 113 CD PRO A 8 7.003 4.621 -2.456 1.00 0.00 C ATOM 0 HA PRO A 8 7.443 3.516 0.610 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.497 5.620 -0.113 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.087 5.871 0.580 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.459 6.634 -1.967 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.087 6.195 -1.489 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.019 4.500 -2.909 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.724 4.678 -3.271 1.00 0.00 H new ATOM 121 N PRO A 9 5.163 2.671 1.272 1.00 0.00 N ATOM 122 CA PRO A 9 3.912 1.978 1.583 1.00 0.00 C ATOM 123 C PRO A 9 2.693 2.876 1.352 1.00 0.00 C ATOM 124 O PRO A 9 2.520 3.916 2.011 1.00 0.00 O ATOM 125 CB PRO A 9 4.046 1.613 3.071 1.00 0.00 C ATOM 126 CG PRO A 9 5.108 2.516 3.597 1.00 0.00 C ATOM 127 CD PRO A 9 6.041 2.771 2.451 1.00 0.00 C ATOM 0 HA PRO A 9 3.758 1.108 0.944 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.105 1.761 3.600 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.321 0.566 3.197 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.680 3.448 3.966 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.634 2.054 4.433 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.508 3.753 2.523 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.846 2.037 2.417 1.00 0.00 H new ATOM 135 N ILE A 10 1.896 2.502 0.398 1.00 0.00 N ATOM 136 CA ILE A 10 0.702 3.220 0.051 1.00 0.00 C ATOM 137 C ILE A 10 -0.453 2.396 0.545 1.00 0.00 C ATOM 138 O ILE A 10 -0.449 1.160 0.392 1.00 0.00 O ATOM 139 CB ILE A 10 0.588 3.422 -1.492 1.00 0.00 C ATOM 140 CG1 ILE A 10 1.807 4.196 -2.019 1.00 0.00 C ATOM 141 CG2 ILE A 10 -0.706 4.156 -1.856 1.00 0.00 C ATOM 142 CD1 ILE A 10 1.819 4.395 -3.522 1.00 0.00 C ATOM 0 H ILE A 10 2.058 1.673 -0.174 1.00 0.00 H new ATOM 0 HA ILE A 10 0.713 4.212 0.503 1.00 0.00 H new ATOM 0 HB ILE A 10 0.564 2.439 -1.962 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.840 5.172 -1.535 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.713 3.665 -1.727 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.760 4.284 -2.937 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.563 3.574 -1.516 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.718 5.134 -1.374 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.713 4.950 -3.808 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.820 3.424 -4.018 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.933 4.955 -3.822 1.00 0.00 H new ATOM 154 N ALA A 11 -1.403 3.024 1.177 1.00 0.00 N ATOM 155 CA ALA A 11 -2.502 2.288 1.700 1.00 0.00 C ATOM 156 C ALA A 11 -3.784 2.730 1.089 1.00 0.00 C ATOM 157 O ALA A 11 -4.096 3.930 1.020 1.00 0.00 O ATOM 158 CB ALA A 11 -2.556 2.278 3.235 1.00 0.00 C ATOM 0 H ALA A 11 -1.434 4.031 1.338 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.342 1.248 1.416 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.419 1.699 3.565 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.645 1.828 3.628 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.643 3.300 3.603 1.00 0.00 H new ATOM 163 N PHE A 12 -4.501 1.770 0.625 1.00 0.00 N ATOM 164 CA PHE A 12 -5.737 1.980 -0.049 1.00 0.00 C ATOM 165 C PHE A 12 -6.862 1.563 0.869 1.00 0.00 C ATOM 166 O PHE A 12 -6.808 0.462 1.427 1.00 0.00 O ATOM 167 CB PHE A 12 -5.799 1.137 -1.341 1.00 0.00 C ATOM 168 CG PHE A 12 -4.707 1.422 -2.353 1.00 0.00 C ATOM 169 CD1 PHE A 12 -3.500 0.735 -2.312 1.00 0.00 C ATOM 170 CD2 PHE A 12 -4.899 2.358 -3.351 1.00 0.00 C ATOM 171 CE1 PHE A 12 -2.512 0.981 -3.242 1.00 0.00 C ATOM 172 CE2 PHE A 12 -3.912 2.611 -4.285 1.00 0.00 C ATOM 173 CZ PHE A 12 -2.716 1.922 -4.230 1.00 0.00 C ATOM 0 H PHE A 12 -4.239 0.788 0.705 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.828 3.033 -0.314 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.754 0.082 -1.070 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.765 1.303 -1.817 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.333 -0.002 -1.541 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.832 2.899 -3.402 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.580 0.438 -3.197 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.076 3.347 -5.058 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.943 2.119 -4.958 1.00 0.00 H new ATOM 183 N PRO A 13 -7.904 2.420 1.052 1.00 0.00 N ATOM 184 CA PRO A 13 -9.099 2.105 1.888 1.00 0.00 C ATOM 185 C PRO A 13 -9.800 0.804 1.445 1.00 0.00 C ATOM 186 O PRO A 13 -10.683 0.272 2.134 1.00 0.00 O ATOM 187 CB PRO A 13 -10.019 3.305 1.655 1.00 0.00 C ATOM 188 CG PRO A 13 -9.098 4.415 1.284 1.00 0.00 C ATOM 189 CD PRO A 13 -7.989 3.785 0.491 1.00 0.00 C ATOM 0 HA PRO A 13 -8.833 1.946 2.933 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.739 3.105 0.862 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.591 3.546 2.551 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.617 5.172 0.696 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.709 4.912 2.172 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.216 3.769 -0.575 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.051 4.328 0.609 1.00 0.00 H new ATOM 197 N ASP A 14 -9.401 0.324 0.275 1.00 0.00 N ATOM 198 CA ASP A 14 -9.817 -0.960 -0.289 1.00 0.00 C ATOM 199 C ASP A 14 -9.435 -2.091 0.658 1.00 0.00 C ATOM 200 O ASP A 14 -10.163 -3.056 0.813 1.00 0.00 O ATOM 201 CB ASP A 14 -9.091 -1.183 -1.633 1.00 0.00 C ATOM 202 CG ASP A 14 -9.396 -2.530 -2.292 1.00 0.00 C ATOM 203 OD1 ASP A 14 -10.326 -2.600 -3.126 1.00 0.00 O ATOM 204 OD2 ASP A 14 -8.715 -3.537 -2.006 1.00 0.00 O ATOM 0 H ASP A 14 -8.757 0.832 -0.331 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.897 -0.950 -0.436 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.368 -0.384 -2.320 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.016 -1.105 -1.470 1.00 0.00 H new TER 209 ASP A 14 HETATM 210 N WMH A 101 -1.008 0.526 4.119 1.00 0.00 N HETATM 211 C WMH A 101 -1.868 -0.551 3.948 1.00 0.00 C HETATM 212 C1 WMH A 101 -1.282 1.782 3.858 1.00 0.00 C HETATM 213 C2 WMH A 101 -0.174 2.511 4.140 1.00 0.00 C HETATM 214 N1 WMH A 101 0.771 1.679 4.573 1.00 0.00 N HETATM 215 N2 WMH A 101 0.312 0.476 4.577 1.00 0.00 N