USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 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 H2 : 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 180:sc= 0.217 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.242 -1.424 -0.379 1.00 0.00 N ATOM 2 CA GLY A 1 -7.398 -2.256 -1.185 1.00 0.00 C ATOM 3 C GLY A 1 -6.231 -2.790 -0.420 1.00 0.00 C ATOM 4 O GLY A 1 -6.386 -3.267 0.701 1.00 0.00 O ATOM 0 H3 GLY A 1 -9.037 -1.077 -0.952 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.982 -3.087 -1.580 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.038 -1.684 -2.040 1.00 0.00 H new ATOM 8 N ARG A 2 -5.073 -2.711 -1.004 1.00 0.00 N ATOM 9 CA ARG A 2 -3.882 -3.242 -0.400 1.00 0.00 C ATOM 10 C ARG A 2 -2.915 -2.125 -0.084 1.00 0.00 C ATOM 11 O ARG A 2 -3.081 -0.982 -0.547 1.00 0.00 O ATOM 12 CB ARG A 2 -3.196 -4.199 -1.370 1.00 0.00 C ATOM 13 CG ARG A 2 -4.079 -5.308 -1.900 1.00 0.00 C ATOM 14 CD ARG A 2 -3.324 -6.162 -2.896 1.00 0.00 C ATOM 15 NE ARG A 2 -2.800 -5.376 -4.030 1.00 0.00 N ATOM 16 CZ ARG A 2 -1.747 -5.727 -4.789 1.00 0.00 C ATOM 17 NH1 ARG A 2 -1.076 -6.842 -4.522 1.00 0.00 N ATOM 18 NH2 ARG A 2 -1.367 -4.955 -5.794 1.00 0.00 N ATOM 0 H ARG A 2 -4.924 -2.276 -1.915 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.164 -3.762 0.515 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.812 -3.625 -2.213 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.336 -4.646 -0.870 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.429 -5.927 -1.074 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.962 -4.881 -2.375 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.497 -6.660 -2.390 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.983 -6.944 -3.273 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.272 -4.500 -4.255 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.359 -7.433 -3.740 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.277 -7.107 -5.099 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.873 -4.092 -5.994 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.568 -5.223 -6.369 1.00 0.00 H new HETATM 32 N RVJ A 3 -1.926 -2.456 0.689 1.00 0.00 N HETATM 33 CA RVJ A 3 -0.834 -1.589 0.973 1.00 0.00 C HETATM 34 CB RVJ A 3 -0.820 -1.148 2.438 1.00 0.00 C HETATM 35 NG RVJ A 3 -0.035 0.017 2.617 1.00 0.00 N HETATM 36 ND RVJ A 3 1.333 0.077 2.835 1.00 0.00 N HETATM 37 NE RVJ A 3 1.699 1.308 2.822 1.00 0.00 N HETATM 38 C RVJ A 3 0.428 -2.310 0.593 1.00 0.00 C HETATM 39 O RVJ A 3 0.772 -3.321 1.187 1.00 0.00 O ATOM 44 N THR A 4 1.106 -1.807 -0.397 1.00 0.00 N ATOM 45 CA THR A 4 2.258 -2.486 -0.916 1.00 0.00 C ATOM 46 C THR A 4 3.504 -2.190 -0.078 1.00 0.00 C ATOM 47 O THR A 4 3.565 -1.184 0.650 1.00 0.00 O ATOM 48 CB THR A 4 2.502 -2.139 -2.422 1.00 0.00 C ATOM 49 OG1 THR A 4 3.623 -2.877 -2.939 1.00 0.00 O ATOM 50 CG2 THR A 4 2.748 -0.643 -2.614 1.00 0.00 C ATOM 0 H THR A 4 0.881 -0.928 -0.862 1.00 0.00 H new ATOM 0 HA THR A 4 2.057 -3.555 -0.852 1.00 0.00 H new ATOM 0 HB THR A 4 1.602 -2.419 -2.970 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.759 -2.648 -3.882 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.914 -0.434 -3.671 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.880 -0.084 -2.266 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.626 -0.342 -2.042 1.00 0.00 H new ATOM 58 N LYS A 5 4.471 -3.090 -0.157 1.00 0.00 N ATOM 59 CA LYS A 5 5.737 -2.958 0.544 1.00 0.00 C ATOM 60 C LYS A 5 6.730 -2.237 -0.354 1.00 0.00 C ATOM 61 O LYS A 5 7.865 -1.930 0.043 1.00 0.00 O ATOM 62 CB LYS A 5 6.295 -4.339 0.920 1.00 0.00 C ATOM 63 CG LYS A 5 5.316 -5.262 1.646 1.00 0.00 C ATOM 64 CD LYS A 5 4.836 -4.687 2.961 1.00 0.00 C ATOM 65 CE LYS A 5 3.843 -5.625 3.638 1.00 0.00 C ATOM 66 NZ LYS A 5 3.404 -5.116 4.953 1.00 0.00 N ATOM 0 H LYS A 5 4.398 -3.941 -0.715 1.00 0.00 H new ATOM 0 HA LYS A 5 5.577 -2.388 1.459 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.632 -4.837 0.011 1.00 0.00 H new ATOM 0 HB3 LYS A 5 7.173 -4.199 1.551 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.457 -5.452 1.002 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.797 -6.223 1.828 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.688 -4.516 3.620 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.367 -3.718 2.789 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.974 -5.759 2.993 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.300 -6.606 3.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.730 -5.785 5.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.229 -5.013 5.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.944 -4.191 4.831 1.00 0.00 H new ATOM 80 N SER A 6 6.295 -1.991 -1.556 1.00 0.00 N ATOM 81 CA SER A 6 7.075 -1.310 -2.554 1.00 0.00 C ATOM 82 C SER A 6 6.982 0.185 -2.288 1.00 0.00 C ATOM 83 O SER A 6 5.956 0.667 -1.815 1.00 0.00 O ATOM 84 CB SER A 6 6.523 -1.649 -3.951 1.00 0.00 C ATOM 85 OG SER A 6 7.317 -1.108 -5.008 1.00 0.00 O ATOM 0 H SER A 6 5.367 -2.264 -1.879 1.00 0.00 H new ATOM 0 HA SER A 6 8.118 -1.623 -2.512 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.469 -2.732 -4.062 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.505 -1.268 -4.036 1.00 0.00 H new ATOM 0 HG SER A 6 6.924 -1.354 -5.871 1.00 0.00 H new ATOM 91 N ILE A 7 8.034 0.898 -2.572 1.00 0.00 N ATOM 92 CA ILE A 7 8.073 2.326 -2.338 1.00 0.00 C ATOM 93 C ILE A 7 7.925 3.092 -3.646 1.00 0.00 C ATOM 94 O ILE A 7 8.449 2.660 -4.676 1.00 0.00 O ATOM 95 CB ILE A 7 9.365 2.777 -1.595 1.00 0.00 C ATOM 96 CG1 ILE A 7 10.628 2.228 -2.288 1.00 0.00 C ATOM 97 CG2 ILE A 7 9.310 2.360 -0.135 1.00 0.00 C ATOM 98 CD1 ILE A 7 11.933 2.681 -1.666 1.00 0.00 C ATOM 0 H ILE A 7 8.890 0.514 -2.971 1.00 0.00 H new ATOM 0 HA ILE A 7 7.229 2.558 -1.688 1.00 0.00 H new ATOM 0 HB ILE A 7 9.420 3.865 -1.636 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.591 1.139 -2.272 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.614 2.532 -3.335 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.220 2.683 0.370 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.446 2.822 0.343 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.224 1.275 -0.069 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.768 2.248 -2.216 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.997 3.768 -1.706 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.974 2.353 -0.627 1.00 0.00 H new ATOM 110 N PRO A 8 7.167 4.207 -3.655 1.00 0.00 N ATOM 111 CA PRO A 8 6.425 4.694 -2.480 1.00 0.00 C ATOM 112 C PRO A 8 5.206 3.807 -2.201 1.00 0.00 C ATOM 113 O PRO A 8 4.517 3.367 -3.141 1.00 0.00 O ATOM 114 CB PRO A 8 5.981 6.100 -2.899 1.00 0.00 C ATOM 115 CG PRO A 8 5.928 6.057 -4.383 1.00 0.00 C ATOM 116 CD PRO A 8 6.985 5.084 -4.821 1.00 0.00 C ATOM 0 HA PRO A 8 7.021 4.686 -1.567 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.008 6.350 -2.476 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.684 6.857 -2.550 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.943 5.740 -4.727 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.111 7.045 -4.806 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.669 4.520 -5.699 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.912 5.594 -5.086 1.00 0.00 H new ATOM 124 N PRO A 9 4.917 3.514 -0.938 1.00 0.00 N ATOM 125 CA PRO A 9 3.839 2.634 -0.606 1.00 0.00 C ATOM 126 C PRO A 9 2.504 3.341 -0.702 1.00 0.00 C ATOM 127 O PRO A 9 2.296 4.419 -0.126 1.00 0.00 O ATOM 128 CB PRO A 9 4.151 2.216 0.826 1.00 0.00 C ATOM 129 CG PRO A 9 4.811 3.404 1.413 1.00 0.00 C ATOM 130 CD PRO A 9 5.591 4.040 0.278 1.00 0.00 C ATOM 0 HA PRO A 9 3.759 1.784 -1.284 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.244 1.954 1.371 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.803 1.343 0.853 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.077 4.098 1.821 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.472 3.121 2.232 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.549 5.128 0.322 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.644 3.760 0.307 1.00 0.00 H new ATOM 138 N ILE A 10 1.642 2.805 -1.486 1.00 0.00 N ATOM 139 CA ILE A 10 0.323 3.323 -1.569 1.00 0.00 C ATOM 140 C ILE A 10 -0.598 2.307 -0.949 1.00 0.00 C ATOM 141 O ILE A 10 -0.544 1.104 -1.289 1.00 0.00 O ATOM 142 CB ILE A 10 -0.096 3.706 -3.028 1.00 0.00 C ATOM 143 CG1 ILE A 10 -1.490 4.360 -3.041 1.00 0.00 C ATOM 144 CG2 ILE A 10 -0.042 2.505 -3.967 1.00 0.00 C ATOM 145 CD1 ILE A 10 -1.901 4.913 -4.393 1.00 0.00 C ATOM 0 H ILE A 10 1.827 2.000 -2.085 1.00 0.00 H new ATOM 0 HA ILE A 10 0.264 4.264 -1.023 1.00 0.00 H new ATOM 0 HB ILE A 10 0.626 4.434 -3.397 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.228 3.624 -2.722 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.508 5.168 -2.309 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.340 2.813 -4.969 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.974 2.111 -3.995 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.721 1.732 -3.608 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.894 5.356 -4.318 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.187 5.674 -4.707 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.918 4.106 -5.126 1.00 0.00 H new HETATM 157 C1A 2AG A 11 0.657 2.092 2.609 1.00 0.00 C HETATM 158 C1E 2AG A 11 -0.447 1.294 2.491 1.00 0.00 C HETATM 159 CB 2AG A 11 -1.873 1.753 2.202 1.00 0.00 C HETATM 160 CA 2AG A 11 -2.220 1.873 0.707 1.00 0.00 C HETATM 161 C 2AG A 11 -3.622 2.348 0.526 1.00 0.00 C HETATM 162 O 2AG A 11 -3.977 3.454 0.935 1.00 0.00 O HETATM 163 N 2AG A 11 -1.335 2.737 0.022 1.00 0.00 N HETATM 0 HB3 2AG A 11 -2.567 1.053 2.667 1.00 0.00 H new HETATM 0 HB2 2AG A 11 -2.032 2.721 2.677 1.00 0.00 H new HETATM 0 HA 2AG A 11 -2.116 0.876 0.279 1.00 0.00 H new HETATM 0 H1A 2AG A 11 0.564 3.172 2.494 1.00 0.00 H new ATOM 169 N PHE A 12 -4.397 1.553 -0.134 1.00 0.00 N ATOM 170 CA PHE A 12 -5.776 1.861 -0.354 1.00 0.00 C ATOM 171 C PHE A 12 -6.548 1.316 0.820 1.00 0.00 C ATOM 172 O PHE A 12 -6.333 0.165 1.199 1.00 0.00 O ATOM 173 CB PHE A 12 -6.278 1.198 -1.638 1.00 0.00 C ATOM 174 CG PHE A 12 -5.497 1.545 -2.870 1.00 0.00 C ATOM 175 CD1 PHE A 12 -4.483 0.713 -3.324 1.00 0.00 C ATOM 176 CD2 PHE A 12 -5.783 2.690 -3.583 1.00 0.00 C ATOM 177 CE1 PHE A 12 -3.774 1.025 -4.461 1.00 0.00 C ATOM 178 CE2 PHE A 12 -5.077 3.007 -4.718 1.00 0.00 C ATOM 179 CZ PHE A 12 -4.071 2.173 -5.161 1.00 0.00 C ATOM 0 H PHE A 12 -4.093 0.667 -0.539 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.908 2.938 -0.454 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.257 0.116 -1.504 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.319 1.480 -1.793 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.248 -0.189 -2.779 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.572 3.346 -3.245 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.986 0.371 -4.804 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.309 3.909 -5.264 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.518 2.420 -6.055 1.00 0.00 H new ATOM 189 N PRO A 13 -7.460 2.096 1.409 1.00 0.00 N ATOM 190 CA PRO A 13 -8.235 1.652 2.580 1.00 0.00 C ATOM 191 C PRO A 13 -9.127 0.465 2.242 1.00 0.00 C ATOM 192 O PRO A 13 -9.421 -0.381 3.074 1.00 0.00 O ATOM 193 CB PRO A 13 -9.075 2.880 2.951 1.00 0.00 C ATOM 194 CG PRO A 13 -9.102 3.725 1.720 1.00 0.00 C ATOM 195 CD PRO A 13 -7.805 3.471 1.006 1.00 0.00 C ATOM 0 HA PRO A 13 -7.596 1.312 3.395 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.082 2.591 3.252 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.634 3.420 3.789 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.951 3.465 1.088 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.206 4.780 1.975 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.917 3.557 -0.075 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.035 4.183 1.304 1.00 0.00 H new ATOM 203 N ASP A 14 -9.495 0.405 1.004 1.00 0.00 N ATOM 204 CA ASP A 14 -10.351 -0.632 0.467 1.00 0.00 C ATOM 205 C ASP A 14 -9.530 -1.643 -0.323 1.00 0.00 C ATOM 206 O ASP A 14 -10.063 -2.636 -0.839 1.00 0.00 O ATOM 207 CB ASP A 14 -11.404 0.002 -0.454 1.00 0.00 C ATOM 208 CG ASP A 14 -10.792 0.756 -1.627 1.00 0.00 C ATOM 209 OD1 ASP A 14 -10.335 1.910 -1.439 1.00 0.00 O ATOM 210 OD2 ASP A 14 -10.777 0.225 -2.766 1.00 0.00 O ATOM 0 H ASP A 14 -9.206 1.092 0.307 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.842 -1.146 1.293 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.063 -0.778 -0.835 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -12.023 0.686 0.127 1.00 0.00 H new TER 215 ASP A 14