USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot -100:sc= 0.996 USER MOD Single : A 5 LYS NZ :NH3+ -172:sc= 1.16 (180deg=1.1) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.563 -1.991 -0.011 1.00 0.00 N ATOM 2 CA GLY A 1 -7.874 -2.526 -1.141 1.00 0.00 C ATOM 3 C GLY A 1 -6.555 -3.152 -0.754 1.00 0.00 C ATOM 4 O GLY A 1 -6.516 -4.097 0.040 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.463 -1.571 -0.320 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.501 -3.273 -1.628 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.700 -1.733 -1.868 1.00 0.00 H new ATOM 8 N ARG A 2 -5.483 -2.612 -1.268 1.00 0.00 N ATOM 9 CA ARG A 2 -4.158 -3.171 -1.058 1.00 0.00 C ATOM 10 C ARG A 2 -3.214 -2.130 -0.474 1.00 0.00 C ATOM 11 O ARG A 2 -3.480 -0.941 -0.554 1.00 0.00 O ATOM 12 CB ARG A 2 -3.590 -3.662 -2.403 1.00 0.00 C ATOM 13 CG ARG A 2 -3.471 -2.558 -3.451 1.00 0.00 C ATOM 14 CD ARG A 2 -2.912 -3.059 -4.768 1.00 0.00 C ATOM 15 NE ARG A 2 -1.516 -3.522 -4.664 1.00 0.00 N ATOM 16 CZ ARG A 2 -0.715 -3.756 -5.715 1.00 0.00 C ATOM 17 NH1 ARG A 2 -1.173 -3.609 -6.951 1.00 0.00 N ATOM 18 NH2 ARG A 2 0.540 -4.129 -5.518 1.00 0.00 N ATOM 0 H ARG A 2 -5.495 -1.771 -1.846 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.244 -4.001 -0.357 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.606 -4.101 -2.235 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.230 -4.454 -2.792 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.453 -2.118 -3.622 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.829 -1.765 -3.067 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.534 -3.877 -5.132 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.970 -2.261 -5.508 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.134 -3.675 -3.731 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.138 -3.317 -7.106 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.560 -3.788 -7.747 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.897 -4.238 -4.569 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.150 -4.307 -6.316 1.00 0.00 H new HETATM 32 N RVJ A 3 -2.147 -2.595 0.121 1.00 0.00 N HETATM 33 CA RVJ A 3 -1.064 -1.768 0.591 1.00 0.00 C HETATM 34 CB RVJ A 3 -1.265 -1.208 2.007 1.00 0.00 C HETATM 35 NG RVJ A 3 -0.358 -0.135 2.250 1.00 0.00 N HETATM 36 ND RVJ A 3 0.997 -0.225 2.595 1.00 0.00 N HETATM 37 NE RVJ A 3 1.500 0.955 2.592 1.00 0.00 N HETATM 38 C RVJ A 3 0.230 -2.528 0.504 1.00 0.00 C HETATM 39 O RVJ A 3 0.630 -3.225 1.447 1.00 0.00 O ATOM 44 N THR A 4 0.857 -2.432 -0.626 1.00 0.00 N ATOM 45 CA THR A 4 2.105 -3.087 -0.858 1.00 0.00 C ATOM 46 C THR A 4 3.225 -2.159 -0.378 1.00 0.00 C ATOM 47 O THR A 4 3.176 -0.941 -0.620 1.00 0.00 O ATOM 48 CB THR A 4 2.248 -3.385 -2.360 1.00 0.00 C ATOM 49 OG1 THR A 4 1.023 -3.994 -2.820 1.00 0.00 O ATOM 50 CG2 THR A 4 3.403 -4.345 -2.622 1.00 0.00 C ATOM 0 H THR A 4 0.514 -1.892 -1.420 1.00 0.00 H new ATOM 0 HA THR A 4 2.159 -4.031 -0.315 1.00 0.00 H new ATOM 0 HB THR A 4 2.448 -2.453 -2.888 1.00 0.00 H new ATOM 0 HG1 THR A 4 1.142 -4.965 -2.879 1.00 0.00 H new ATOM 0 HG21 THR A 4 3.480 -4.538 -3.692 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.333 -3.902 -2.265 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.223 -5.283 -2.097 1.00 0.00 H new ATOM 58 N LYS A 5 4.217 -2.713 0.289 1.00 0.00 N ATOM 59 CA LYS A 5 5.269 -1.942 0.871 1.00 0.00 C ATOM 60 C LYS A 5 6.376 -1.776 -0.117 1.00 0.00 C ATOM 61 O LYS A 5 7.469 -2.321 0.027 1.00 0.00 O ATOM 62 CB LYS A 5 5.783 -2.524 2.214 1.00 0.00 C ATOM 63 CG LYS A 5 4.786 -2.467 3.388 1.00 0.00 C ATOM 64 CD LYS A 5 3.578 -3.365 3.180 1.00 0.00 C ATOM 65 CE LYS A 5 2.581 -3.222 4.301 1.00 0.00 C ATOM 66 NZ LYS A 5 1.362 -4.023 4.059 1.00 0.00 N ATOM 0 H LYS A 5 4.306 -3.718 0.437 1.00 0.00 H new ATOM 0 HA LYS A 5 4.859 -0.963 1.119 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.069 -3.563 2.053 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.686 -1.986 2.501 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.296 -2.759 4.306 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.450 -1.439 3.523 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.099 -3.118 2.233 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.903 -4.403 3.112 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.041 -3.535 5.238 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.309 -2.172 4.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.648 -3.795 4.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.984 -3.803 3.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.596 -5.035 4.111 1.00 0.00 H new ATOM 80 N SER A 6 6.046 -1.118 -1.162 1.00 0.00 N ATOM 81 CA SER A 6 6.963 -0.783 -2.169 1.00 0.00 C ATOM 82 C SER A 6 7.476 0.601 -1.843 1.00 0.00 C ATOM 83 O SER A 6 7.227 1.104 -0.734 1.00 0.00 O ATOM 84 CB SER A 6 6.244 -0.812 -3.507 1.00 0.00 C ATOM 85 OG SER A 6 5.645 -2.089 -3.720 1.00 0.00 O ATOM 0 H SER A 6 5.097 -0.789 -1.341 1.00 0.00 H new ATOM 0 HA SER A 6 7.799 -1.481 -2.225 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.480 -0.035 -3.534 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.948 -0.594 -4.310 1.00 0.00 H new ATOM 0 HG SER A 6 5.184 -2.094 -4.585 1.00 0.00 H new ATOM 91 N ILE A 7 8.180 1.214 -2.735 1.00 0.00 N ATOM 92 CA ILE A 7 8.669 2.533 -2.488 1.00 0.00 C ATOM 93 C ILE A 7 8.330 3.459 -3.667 1.00 0.00 C ATOM 94 O ILE A 7 8.889 3.319 -4.762 1.00 0.00 O ATOM 95 CB ILE A 7 10.191 2.533 -2.134 1.00 0.00 C ATOM 96 CG1 ILE A 7 11.020 1.821 -3.227 1.00 0.00 C ATOM 97 CG2 ILE A 7 10.393 1.851 -0.772 1.00 0.00 C ATOM 98 CD1 ILE A 7 12.512 1.839 -2.998 1.00 0.00 C ATOM 0 H ILE A 7 8.431 0.824 -3.643 1.00 0.00 H new ATOM 0 HA ILE A 7 8.162 2.929 -1.608 1.00 0.00 H new ATOM 0 HB ILE A 7 10.540 3.564 -2.080 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.689 0.785 -3.298 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.808 2.290 -4.188 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.454 1.848 -0.520 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.840 2.395 -0.007 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.029 0.825 -0.821 1.00 0.00 H new ATOM 0 HD11 ILE A 7 13.012 1.317 -3.814 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.862 2.871 -2.959 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.741 1.343 -2.055 1.00 0.00 H new ATOM 110 N PRO A 8 7.362 4.384 -3.494 1.00 0.00 N ATOM 111 CA PRO A 8 6.612 4.588 -2.241 1.00 0.00 C ATOM 112 C PRO A 8 5.488 3.552 -2.061 1.00 0.00 C ATOM 113 O PRO A 8 4.978 2.990 -3.053 1.00 0.00 O ATOM 114 CB PRO A 8 5.985 5.990 -2.420 1.00 0.00 C ATOM 115 CG PRO A 8 6.454 6.492 -3.749 1.00 0.00 C ATOM 116 CD PRO A 8 6.903 5.298 -4.529 1.00 0.00 C ATOM 0 HA PRO A 8 7.257 4.490 -1.368 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.897 5.937 -2.386 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.296 6.661 -1.619 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.652 7.014 -4.270 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.271 7.203 -3.627 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.090 4.869 -5.114 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.701 5.549 -5.228 1.00 0.00 H new ATOM 124 N PRO A 9 5.096 3.259 -0.812 1.00 0.00 N ATOM 125 CA PRO A 9 4.039 2.308 -0.541 1.00 0.00 C ATOM 126 C PRO A 9 2.665 2.914 -0.801 1.00 0.00 C ATOM 127 O PRO A 9 2.259 3.899 -0.164 1.00 0.00 O ATOM 128 CB PRO A 9 4.225 1.975 0.936 1.00 0.00 C ATOM 129 CG PRO A 9 4.820 3.200 1.529 1.00 0.00 C ATOM 130 CD PRO A 9 5.659 3.828 0.440 1.00 0.00 C ATOM 0 HA PRO A 9 4.091 1.429 -1.183 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.274 1.728 1.409 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.880 1.113 1.068 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.043 3.886 1.867 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.430 2.955 2.399 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.585 4.915 0.454 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.714 3.579 0.554 1.00 0.00 H new ATOM 138 N ILE A 10 1.976 2.361 -1.751 1.00 0.00 N ATOM 139 CA ILE A 10 0.665 2.836 -2.099 1.00 0.00 C ATOM 140 C ILE A 10 -0.361 1.950 -1.439 1.00 0.00 C ATOM 141 O ILE A 10 -0.389 0.725 -1.671 1.00 0.00 O ATOM 142 CB ILE A 10 0.450 2.871 -3.636 1.00 0.00 C ATOM 143 CG1 ILE A 10 1.500 3.787 -4.285 1.00 0.00 C ATOM 144 CG2 ILE A 10 -0.965 3.359 -3.972 1.00 0.00 C ATOM 145 CD1 ILE A 10 1.458 3.816 -5.796 1.00 0.00 C ATOM 0 H ILE A 10 2.301 1.571 -2.307 1.00 0.00 H new ATOM 0 HA ILE A 10 0.558 3.861 -1.744 1.00 0.00 H new ATOM 0 HB ILE A 10 0.564 1.862 -4.031 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.360 4.801 -3.911 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.492 3.464 -3.968 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.096 3.377 -5.054 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.697 2.685 -3.528 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.108 4.363 -3.573 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.232 4.487 -6.169 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.630 2.812 -6.184 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.481 4.170 -6.126 1.00 0.00 H new HETATM 157 C1A 2AG A 11 0.571 1.835 2.272 1.00 0.00 C HETATM 158 C1E 2AG A 11 -0.592 1.174 2.066 1.00 0.00 C HETATM 159 CB 2AG A 11 -1.903 1.789 1.644 1.00 0.00 C HETATM 160 CA 2AG A 11 -2.154 1.820 0.127 1.00 0.00 C HETATM 161 C 2AG A 11 -3.518 2.389 -0.132 1.00 0.00 C HETATM 162 O 2AG A 11 -3.680 3.587 -0.429 1.00 0.00 O HETATM 163 N 2AG A 11 -1.155 2.540 -0.585 1.00 0.00 N HETATM 0 HB3 2AG A 11 -2.714 1.237 2.119 1.00 0.00 H new HETATM 0 HB2 2AG A 11 -1.946 2.810 2.024 1.00 0.00 H new HETATM 0 HA 2AG A 11 -2.102 0.796 -0.244 1.00 0.00 H new HETATM 0 H1A 2AG A 11 0.616 2.915 2.133 1.00 0.00 H new ATOM 169 N PHE A 12 -4.471 1.535 -0.061 1.00 0.00 N ATOM 170 CA PHE A 12 -5.844 1.873 -0.166 1.00 0.00 C ATOM 171 C PHE A 12 -6.515 1.346 1.092 1.00 0.00 C ATOM 172 O PHE A 12 -6.287 0.177 1.456 1.00 0.00 O ATOM 173 CB PHE A 12 -6.462 1.217 -1.415 1.00 0.00 C ATOM 174 CG PHE A 12 -5.820 1.632 -2.723 1.00 0.00 C ATOM 175 CD1 PHE A 12 -6.276 2.741 -3.415 1.00 0.00 C ATOM 176 CD2 PHE A 12 -4.762 0.909 -3.256 1.00 0.00 C ATOM 177 CE1 PHE A 12 -5.692 3.121 -4.607 1.00 0.00 C ATOM 178 CE2 PHE A 12 -4.176 1.286 -4.448 1.00 0.00 C ATOM 179 CZ PHE A 12 -4.641 2.393 -5.124 1.00 0.00 C ATOM 0 H PHE A 12 -4.310 0.537 0.078 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.978 2.950 -0.263 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.388 0.134 -1.316 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.523 1.462 -1.452 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -7.099 3.316 -3.017 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.392 0.040 -2.732 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -6.059 3.989 -5.135 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.353 0.713 -4.850 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.184 2.690 -6.056 1.00 0.00 H new ATOM 189 N PRO A 13 -7.318 2.180 1.799 1.00 0.00 N ATOM 190 CA PRO A 13 -8.024 1.772 3.042 1.00 0.00 C ATOM 191 C PRO A 13 -8.983 0.616 2.805 1.00 0.00 C ATOM 192 O PRO A 13 -9.389 -0.083 3.724 1.00 0.00 O ATOM 193 CB PRO A 13 -8.798 3.027 3.445 1.00 0.00 C ATOM 194 CG PRO A 13 -8.065 4.142 2.793 1.00 0.00 C ATOM 195 CD PRO A 13 -7.566 3.597 1.489 1.00 0.00 C ATOM 0 HA PRO A 13 -7.330 1.421 3.805 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.833 2.981 3.106 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.822 3.148 4.528 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.719 4.999 2.634 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.238 4.483 3.416 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.302 3.714 0.694 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.659 4.104 1.160 1.00 0.00 H new ATOM 203 N ASP A 14 -9.324 0.432 1.572 1.00 0.00 N ATOM 204 CA ASP A 14 -10.144 -0.650 1.123 1.00 0.00 C ATOM 205 C ASP A 14 -9.534 -1.145 -0.154 1.00 0.00 C ATOM 206 O ASP A 14 -9.837 -0.655 -1.230 1.00 0.00 O ATOM 207 CB ASP A 14 -11.600 -0.211 0.902 1.00 0.00 C ATOM 208 CG ASP A 14 -12.503 -1.335 0.434 1.00 0.00 C ATOM 209 OD1 ASP A 14 -13.038 -2.077 1.288 1.00 0.00 O ATOM 210 OD2 ASP A 14 -12.725 -1.472 -0.787 1.00 0.00 O ATOM 0 H ASP A 14 -9.029 1.054 0.819 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.180 -1.437 1.876 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.994 0.198 1.833 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.622 0.593 0.166 1.00 0.00 H new TER 215 ASP A 14