USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 106 hydrogens (9 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 NoAdj-H: A 11 2AGH1AA : A 11 2AG C1A : A 3 RVJ NE :(H bumps) USER MOD NoAdj-H: A 11 2AG H2 : A 11 2AG N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 2AG H1E : A 11 2AG C1E : A 3 RVJ NG :(H bumps) USER MOD NoAdj-H: A 11 2AG H : A 11 2AG N : A 10 ILE C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 166:sc= -0.313 (180deg=-0.63) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00849) USER MOD Single : A 6 SER OG : rot 78:sc= 0.823 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.881 -1.778 1.235 1.00 0.00 N ATOM 2 CA GLY A 1 -7.221 -2.837 1.966 1.00 0.00 C ATOM 3 C GLY A 1 -5.978 -3.288 1.246 1.00 0.00 C ATOM 4 O GLY A 1 -5.171 -4.048 1.772 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.842 -1.644 1.610 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.962 -2.488 2.966 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.902 -3.679 2.089 1.00 0.00 H new ATOM 8 N ARG A 2 -5.821 -2.806 0.046 1.00 0.00 N ATOM 9 CA ARG A 2 -4.699 -3.160 -0.774 1.00 0.00 C ATOM 10 C ARG A 2 -3.557 -2.216 -0.481 1.00 0.00 C ATOM 11 O ARG A 2 -3.680 -1.001 -0.651 1.00 0.00 O ATOM 12 CB ARG A 2 -5.081 -3.060 -2.233 1.00 0.00 C ATOM 13 CG ARG A 2 -4.063 -3.612 -3.225 1.00 0.00 C ATOM 14 CD ARG A 2 -3.906 -5.118 -3.097 1.00 0.00 C ATOM 15 NE ARG A 2 -3.006 -5.658 -4.120 1.00 0.00 N ATOM 16 CZ ARG A 2 -2.669 -6.951 -4.261 1.00 0.00 C ATOM 17 NH1 ARG A 2 -3.128 -7.873 -3.406 1.00 0.00 N ATOM 18 NH2 ARG A 2 -1.867 -7.316 -5.256 1.00 0.00 N ATOM 0 H ARG A 2 -6.471 -2.154 -0.392 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.395 -4.184 -0.556 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.024 -3.586 -2.379 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.260 -2.012 -2.471 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.374 -3.364 -4.240 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.099 -3.131 -3.061 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.519 -5.361 -2.107 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.883 -5.594 -3.183 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.601 -4.996 -4.781 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.740 -7.597 -2.638 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.866 -8.852 -3.522 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.511 -6.616 -5.907 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.607 -8.296 -5.368 1.00 0.00 H new HETATM 32 N RVJ A 3 -2.489 -2.773 -0.047 1.00 0.00 N HETATM 33 CA RVJ A 3 -1.296 -2.036 0.288 1.00 0.00 C HETATM 34 CB RVJ A 3 -1.239 -1.642 1.774 1.00 0.00 C HETATM 35 NG RVJ A 3 -0.264 -0.624 2.021 1.00 0.00 N HETATM 36 ND RVJ A 3 1.105 -0.793 2.234 1.00 0.00 N HETATM 37 NE RVJ A 3 1.653 0.365 2.346 1.00 0.00 N HETATM 38 C RVJ A 3 -0.070 -2.800 -0.124 1.00 0.00 C HETATM 39 O RVJ A 3 0.263 -3.831 0.451 1.00 0.00 O ATOM 44 N THR A 4 0.576 -2.300 -1.123 1.00 0.00 N ATOM 45 CA THR A 4 1.760 -2.891 -1.652 1.00 0.00 C ATOM 46 C THR A 4 2.955 -2.239 -0.976 1.00 0.00 C ATOM 47 O THR A 4 2.957 -1.014 -0.748 1.00 0.00 O ATOM 48 CB THR A 4 1.791 -2.650 -3.168 1.00 0.00 C ATOM 49 OG1 THR A 4 0.532 -3.093 -3.708 1.00 0.00 O ATOM 50 CG2 THR A 4 2.919 -3.424 -3.838 1.00 0.00 C ATOM 0 H THR A 4 0.289 -1.449 -1.606 1.00 0.00 H new ATOM 0 HA THR A 4 1.786 -3.965 -1.468 1.00 0.00 H new ATOM 0 HB THR A 4 1.959 -1.590 -3.356 1.00 0.00 H new ATOM 0 HG1 THR A 4 0.523 -2.949 -4.677 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.908 -3.228 -4.910 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.875 -3.108 -3.421 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.782 -4.491 -3.663 1.00 0.00 H new ATOM 58 N LYS A 5 3.956 -3.026 -0.646 1.00 0.00 N ATOM 59 CA LYS A 5 5.094 -2.527 0.052 1.00 0.00 C ATOM 60 C LYS A 5 6.116 -2.056 -0.936 1.00 0.00 C ATOM 61 O LYS A 5 7.175 -2.669 -1.141 1.00 0.00 O ATOM 62 CB LYS A 5 5.686 -3.557 1.016 1.00 0.00 C ATOM 63 CG LYS A 5 4.685 -4.166 2.001 1.00 0.00 C ATOM 64 CD LYS A 5 3.877 -3.112 2.764 1.00 0.00 C ATOM 65 CE LYS A 5 4.735 -2.191 3.627 1.00 0.00 C ATOM 66 NZ LYS A 5 5.404 -2.909 4.728 1.00 0.00 N ATOM 0 H LYS A 5 3.993 -4.023 -0.858 1.00 0.00 H new ATOM 0 HA LYS A 5 4.773 -1.687 0.668 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.136 -4.361 0.434 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.489 -3.084 1.582 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.000 -4.817 1.458 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.221 -4.791 2.715 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.316 -2.509 2.050 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.147 -3.615 3.398 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.487 -1.709 3.002 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.110 -1.400 4.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.933 -2.231 5.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.691 -3.390 5.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.061 -3.613 4.335 1.00 0.00 H new ATOM 80 N SER A 6 5.737 -1.050 -1.624 1.00 0.00 N ATOM 81 CA SER A 6 6.544 -0.402 -2.565 1.00 0.00 C ATOM 82 C SER A 6 7.203 0.762 -1.866 1.00 0.00 C ATOM 83 O SER A 6 6.962 0.980 -0.674 1.00 0.00 O ATOM 84 CB SER A 6 5.628 0.071 -3.685 1.00 0.00 C ATOM 85 OG SER A 6 4.486 0.729 -3.136 1.00 0.00 O ATOM 0 H SER A 6 4.807 -0.640 -1.537 1.00 0.00 H new ATOM 0 HA SER A 6 7.317 -1.047 -2.982 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.167 0.751 -4.345 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.312 -0.778 -4.291 1.00 0.00 H new ATOM 0 HG SER A 6 4.733 1.636 -2.859 1.00 0.00 H new ATOM 91 N ILE A 7 8.037 1.472 -2.553 1.00 0.00 N ATOM 92 CA ILE A 7 8.629 2.662 -2.022 1.00 0.00 C ATOM 93 C ILE A 7 8.516 3.770 -3.072 1.00 0.00 C ATOM 94 O ILE A 7 9.169 3.713 -4.118 1.00 0.00 O ATOM 95 CB ILE A 7 10.105 2.441 -1.534 1.00 0.00 C ATOM 96 CG1 ILE A 7 10.987 1.839 -2.649 1.00 0.00 C ATOM 97 CG2 ILE A 7 10.110 1.536 -0.294 1.00 0.00 C ATOM 98 CD1 ILE A 7 12.442 1.680 -2.279 1.00 0.00 C ATOM 0 H ILE A 7 8.330 1.244 -3.503 1.00 0.00 H new ATOM 0 HA ILE A 7 8.085 2.960 -1.126 1.00 0.00 H new ATOM 0 HB ILE A 7 10.528 3.411 -1.273 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.587 0.863 -2.925 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.917 2.473 -3.533 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.136 1.385 0.042 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.533 2.007 0.502 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.665 0.573 -0.544 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.986 1.251 -3.120 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.864 2.655 -2.033 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.528 1.020 -1.416 1.00 0.00 H new ATOM 110 N PRO A 8 7.625 4.762 -2.866 1.00 0.00 N ATOM 111 CA PRO A 8 6.770 4.886 -1.659 1.00 0.00 C ATOM 112 C PRO A 8 5.653 3.819 -1.603 1.00 0.00 C ATOM 113 O PRO A 8 5.198 3.326 -2.651 1.00 0.00 O ATOM 114 CB PRO A 8 6.154 6.278 -1.826 1.00 0.00 C ATOM 115 CG PRO A 8 6.108 6.484 -3.295 1.00 0.00 C ATOM 116 CD PRO A 8 7.342 5.830 -3.839 1.00 0.00 C ATOM 0 HA PRO A 8 7.339 4.746 -0.740 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.158 6.328 -1.386 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.758 7.042 -1.336 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.209 6.041 -3.724 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.088 7.546 -3.540 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.175 5.428 -4.838 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.170 6.535 -3.913 1.00 0.00 H new ATOM 124 N PRO A 9 5.225 3.428 -0.390 1.00 0.00 N ATOM 125 CA PRO A 9 4.196 2.403 -0.208 1.00 0.00 C ATOM 126 C PRO A 9 2.820 2.868 -0.696 1.00 0.00 C ATOM 127 O PRO A 9 2.359 3.973 -0.370 1.00 0.00 O ATOM 128 CB PRO A 9 4.198 2.154 1.303 1.00 0.00 C ATOM 129 CG PRO A 9 4.722 3.412 1.894 1.00 0.00 C ATOM 130 CD PRO A 9 5.721 3.942 0.905 1.00 0.00 C ATOM 0 HA PRO A 9 4.403 1.504 -0.789 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.195 1.933 1.669 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.827 1.303 1.563 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.919 4.130 2.062 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.190 3.225 2.861 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.760 5.031 0.917 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.728 3.585 1.120 1.00 0.00 H new ATOM 138 N ILE A 10 2.185 2.047 -1.490 1.00 0.00 N ATOM 139 CA ILE A 10 0.893 2.380 -2.044 1.00 0.00 C ATOM 140 C ILE A 10 -0.180 1.607 -1.305 1.00 0.00 C ATOM 141 O ILE A 10 -0.284 0.379 -1.466 1.00 0.00 O ATOM 142 CB ILE A 10 0.806 2.000 -3.545 1.00 0.00 C ATOM 143 CG1 ILE A 10 1.966 2.608 -4.335 1.00 0.00 C ATOM 144 CG2 ILE A 10 -0.523 2.471 -4.128 1.00 0.00 C ATOM 145 CD1 ILE A 10 2.014 2.155 -5.778 1.00 0.00 C ATOM 0 H ILE A 10 2.543 1.134 -1.771 1.00 0.00 H new ATOM 0 HA ILE A 10 0.751 3.456 -1.939 1.00 0.00 H new ATOM 0 HB ILE A 10 0.870 0.915 -3.624 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.886 3.695 -4.306 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.905 2.345 -3.848 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.574 2.199 -5.182 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.344 1.997 -3.591 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.601 3.554 -4.028 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.861 2.625 -6.279 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.125 1.071 -5.816 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.090 2.442 -6.280 1.00 0.00 H new HETATM 157 C1A 2AG A 11 0.740 1.307 2.220 1.00 0.00 C HETATM 158 C1E 2AG A 11 -0.457 0.717 2.019 1.00 0.00 C HETATM 159 CB 2AG A 11 -1.749 1.437 1.723 1.00 0.00 C HETATM 160 CA 2AG A 11 -2.030 1.639 0.221 1.00 0.00 C HETATM 161 C 2AG A 11 -3.304 2.399 0.035 1.00 0.00 C HETATM 162 O 2AG A 11 -3.351 3.615 0.231 1.00 0.00 O HETATM 163 N 2AG A 11 -0.954 2.288 -0.486 1.00 0.00 N HETATM 0 HB3 2AG A 11 -2.574 0.876 2.163 1.00 0.00 H new HETATM 0 HB2 2AG A 11 -1.729 2.411 2.212 1.00 0.00 H new HETATM 0 HA 2AG A 11 -2.122 0.643 -0.212 1.00 0.00 H new HETATM 0 H1A 2AG A 11 0.827 2.393 2.174 1.00 0.00 H new ATOM 169 N PHE A 12 -4.311 1.694 -0.361 1.00 0.00 N ATOM 170 CA PHE A 12 -5.614 2.249 -0.573 1.00 0.00 C ATOM 171 C PHE A 12 -6.507 1.808 0.570 1.00 0.00 C ATOM 172 O PHE A 12 -6.276 0.733 1.139 1.00 0.00 O ATOM 173 CB PHE A 12 -6.212 1.722 -1.892 1.00 0.00 C ATOM 174 CG PHE A 12 -5.440 2.070 -3.133 1.00 0.00 C ATOM 175 CD1 PHE A 12 -4.509 1.191 -3.658 1.00 0.00 C ATOM 176 CD2 PHE A 12 -5.660 3.268 -3.782 1.00 0.00 C ATOM 177 CE1 PHE A 12 -3.815 1.504 -4.808 1.00 0.00 C ATOM 178 CE2 PHE A 12 -4.968 3.589 -4.929 1.00 0.00 C ATOM 179 CZ PHE A 12 -4.044 2.705 -5.444 1.00 0.00 C ATOM 0 H PHE A 12 -4.254 0.694 -0.552 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.542 3.336 -0.622 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.293 0.637 -1.827 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.225 2.111 -1.993 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.324 0.250 -3.162 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.385 3.963 -3.385 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.093 0.809 -5.210 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.149 4.532 -5.424 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.501 2.953 -6.344 1.00 0.00 H new ATOM 189 N PRO A 13 -7.572 2.589 0.904 1.00 0.00 N ATOM 190 CA PRO A 13 -8.556 2.218 1.963 1.00 0.00 C ATOM 191 C PRO A 13 -9.287 0.908 1.621 1.00 0.00 C ATOM 192 O PRO A 13 -10.001 0.332 2.442 1.00 0.00 O ATOM 193 CB PRO A 13 -9.550 3.387 1.951 1.00 0.00 C ATOM 194 CG PRO A 13 -8.807 4.517 1.330 1.00 0.00 C ATOM 195 CD PRO A 13 -7.889 3.907 0.317 1.00 0.00 C ATOM 0 HA PRO A 13 -8.079 2.054 2.929 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.444 3.140 1.378 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.878 3.637 2.960 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.493 5.222 0.859 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.245 5.072 2.081 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.370 3.810 -0.656 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.992 4.509 0.171 1.00 0.00 H new ATOM 203 N ASP A 14 -9.082 0.471 0.394 1.00 0.00 N ATOM 204 CA ASP A 14 -9.605 -0.773 -0.153 1.00 0.00 C ATOM 205 C ASP A 14 -9.032 -1.982 0.603 1.00 0.00 C ATOM 206 O ASP A 14 -9.626 -3.071 0.616 1.00 0.00 O ATOM 207 CB ASP A 14 -9.213 -0.855 -1.639 1.00 0.00 C ATOM 208 CG ASP A 14 -9.769 -2.063 -2.351 1.00 0.00 C ATOM 209 OD1 ASP A 14 -10.958 -2.049 -2.721 1.00 0.00 O ATOM 210 OD2 ASP A 14 -9.025 -3.042 -2.573 1.00 0.00 O ATOM 0 H ASP A 14 -8.523 0.993 -0.281 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.690 -0.789 -0.045 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.560 0.045 -2.146 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.126 -0.867 -1.718 1.00 0.00 H new TER 215 ASP A 14