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= -0.0678 (180deg=-0.0678) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -159:sc= 0.918 (180deg=0.635) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.773 -1.872 1.009 1.00 0.00 N ATOM 2 CA GLY A 1 -7.027 -2.876 1.717 1.00 0.00 C ATOM 3 C GLY A 1 -5.664 -3.049 1.119 1.00 0.00 C ATOM 4 O GLY A 1 -4.697 -3.333 1.826 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.714 -1.769 1.441 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.935 -2.595 2.766 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.565 -3.824 1.687 1.00 0.00 H new ATOM 8 N ARG A 2 -5.584 -2.842 -0.183 1.00 0.00 N ATOM 9 CA ARG A 2 -4.342 -2.992 -0.923 1.00 0.00 C ATOM 10 C ARG A 2 -3.294 -1.998 -0.473 1.00 0.00 C ATOM 11 O ARG A 2 -3.406 -0.807 -0.741 1.00 0.00 O ATOM 12 CB ARG A 2 -4.557 -2.820 -2.419 1.00 0.00 C ATOM 13 CG ARG A 2 -5.506 -3.815 -3.051 1.00 0.00 C ATOM 14 CD ARG A 2 -5.612 -3.594 -4.547 1.00 0.00 C ATOM 15 NE ARG A 2 -4.325 -3.779 -5.225 1.00 0.00 N ATOM 16 CZ ARG A 2 -3.726 -2.865 -6.000 1.00 0.00 C ATOM 17 NH1 ARG A 2 -4.317 -1.694 -6.262 1.00 0.00 N ATOM 18 NH2 ARG A 2 -2.554 -3.137 -6.545 1.00 0.00 N ATOM 0 H ARG A 2 -6.379 -2.565 -0.759 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.991 -4.003 -0.718 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.935 -1.814 -2.602 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.592 -2.894 -2.920 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.159 -4.829 -2.854 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.492 -3.722 -2.596 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.344 -4.286 -4.964 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.981 -2.586 -4.739 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.849 -4.672 -5.097 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.236 -1.487 -5.870 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.849 -1.008 -6.854 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.110 -4.039 -6.375 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.093 -2.445 -7.136 1.00 0.00 H new HETATM 32 N RVJ A 3 -2.318 -2.482 0.224 1.00 0.00 N HETATM 33 CA RVJ A 3 -1.183 -1.692 0.621 1.00 0.00 C HETATM 34 CB RVJ A 3 -1.208 -1.314 2.107 1.00 0.00 C HETATM 35 NG RVJ A 3 -0.333 -0.221 2.380 1.00 0.00 N HETATM 36 ND RVJ A 3 1.015 -0.285 2.695 1.00 0.00 N HETATM 37 NE RVJ A 3 1.483 0.906 2.776 1.00 0.00 N HETATM 38 C RVJ A 3 0.078 -2.410 0.226 1.00 0.00 C HETATM 39 O RVJ A 3 0.497 -3.379 0.874 1.00 0.00 O ATOM 44 N THR A 4 0.678 -1.930 -0.833 1.00 0.00 N ATOM 45 CA THR A 4 1.797 -2.589 -1.451 1.00 0.00 C ATOM 46 C THR A 4 3.119 -2.244 -0.744 1.00 0.00 C ATOM 47 O THR A 4 3.303 -1.125 -0.237 1.00 0.00 O ATOM 48 CB THR A 4 1.863 -2.168 -2.937 1.00 0.00 C ATOM 49 OG1 THR A 4 0.541 -2.290 -3.504 1.00 0.00 O ATOM 50 CG2 THR A 4 2.812 -3.066 -3.722 1.00 0.00 C ATOM 0 H THR A 4 0.400 -1.063 -1.294 1.00 0.00 H new ATOM 0 HA THR A 4 1.657 -3.667 -1.370 1.00 0.00 H new ATOM 0 HB THR A 4 2.227 -1.142 -2.995 1.00 0.00 H new ATOM 0 HG1 THR A 4 0.564 -2.025 -4.447 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.838 -2.746 -4.764 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.813 -2.998 -3.296 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.465 -4.098 -3.668 1.00 0.00 H new ATOM 58 N LYS A 5 4.005 -3.219 -0.669 1.00 0.00 N ATOM 59 CA LYS A 5 5.306 -3.041 -0.119 1.00 0.00 C ATOM 60 C LYS A 5 6.269 -2.780 -1.239 1.00 0.00 C ATOM 61 O LYS A 5 6.862 -3.685 -1.831 1.00 0.00 O ATOM 62 CB LYS A 5 5.758 -4.216 0.785 1.00 0.00 C ATOM 63 CG LYS A 5 5.073 -4.278 2.163 1.00 0.00 C ATOM 64 CD LYS A 5 3.568 -4.524 2.071 1.00 0.00 C ATOM 65 CE LYS A 5 2.889 -4.406 3.423 1.00 0.00 C ATOM 66 NZ LYS A 5 1.432 -4.636 3.323 1.00 0.00 N ATOM 0 H LYS A 5 3.823 -4.167 -0.998 1.00 0.00 H new ATOM 0 HA LYS A 5 5.282 -2.180 0.549 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.569 -5.152 0.260 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.835 -4.146 0.934 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.530 -5.072 2.754 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.251 -3.343 2.693 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.125 -3.808 1.379 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.387 -5.517 1.660 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.325 -5.128 4.114 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.074 -3.415 3.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.957 -4.214 4.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.070 -4.198 2.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.243 -5.658 3.301 1.00 0.00 H new ATOM 80 N SER A 6 6.252 -1.569 -1.626 1.00 0.00 N ATOM 81 CA SER A 6 7.097 -0.982 -2.600 1.00 0.00 C ATOM 82 C SER A 6 7.183 0.433 -2.141 1.00 0.00 C ATOM 83 O SER A 6 6.320 0.852 -1.379 1.00 0.00 O ATOM 84 CB SER A 6 6.451 -1.061 -3.989 1.00 0.00 C ATOM 85 OG SER A 6 6.162 -2.408 -4.336 1.00 0.00 O ATOM 0 H SER A 6 5.590 -0.897 -1.239 1.00 0.00 H new ATOM 0 HA SER A 6 8.067 -1.471 -2.691 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.534 -0.473 -4.002 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.120 -0.625 -4.731 1.00 0.00 H new ATOM 0 HG SER A 6 5.749 -2.436 -5.224 1.00 0.00 H new ATOM 91 N ILE A 7 8.174 1.154 -2.530 1.00 0.00 N ATOM 92 CA ILE A 7 8.311 2.496 -2.031 1.00 0.00 C ATOM 93 C ILE A 7 8.235 3.521 -3.161 1.00 0.00 C ATOM 94 O ILE A 7 8.846 3.325 -4.217 1.00 0.00 O ATOM 95 CB ILE A 7 9.595 2.651 -1.173 1.00 0.00 C ATOM 96 CG1 ILE A 7 10.847 2.247 -1.982 1.00 0.00 C ATOM 97 CG2 ILE A 7 9.458 1.784 0.089 1.00 0.00 C ATOM 98 CD1 ILE A 7 12.154 2.405 -1.234 1.00 0.00 C ATOM 0 H ILE A 7 8.898 0.853 -3.182 1.00 0.00 H new ATOM 0 HA ILE A 7 7.467 2.697 -1.371 1.00 0.00 H new ATOM 0 HB ILE A 7 9.714 3.695 -0.884 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.744 1.207 -2.293 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.887 2.848 -2.890 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.355 1.886 0.699 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.590 2.110 0.662 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.331 0.740 -0.199 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.980 2.099 -1.876 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.285 3.448 -0.947 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.139 1.782 -0.340 1.00 0.00 H new ATOM 110 N PRO A 8 7.433 4.595 -3.009 1.00 0.00 N ATOM 111 CA PRO A 8 6.605 4.844 -1.803 1.00 0.00 C ATOM 112 C PRO A 8 5.436 3.852 -1.690 1.00 0.00 C ATOM 113 O PRO A 8 4.904 3.392 -2.714 1.00 0.00 O ATOM 114 CB PRO A 8 6.079 6.266 -2.029 1.00 0.00 C ATOM 115 CG PRO A 8 6.069 6.430 -3.509 1.00 0.00 C ATOM 116 CD PRO A 8 7.256 5.662 -4.016 1.00 0.00 C ATOM 0 HA PRO A 8 7.173 4.725 -0.880 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.081 6.391 -1.609 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.721 7.007 -1.552 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.143 6.047 -3.938 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.137 7.482 -3.786 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.073 5.251 -5.009 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.141 6.294 -4.091 1.00 0.00 H new ATOM 124 N PRO A 9 5.046 3.477 -0.460 1.00 0.00 N ATOM 125 CA PRO A 9 3.992 2.503 -0.243 1.00 0.00 C ATOM 126 C PRO A 9 2.606 3.073 -0.493 1.00 0.00 C ATOM 127 O PRO A 9 2.147 4.014 0.180 1.00 0.00 O ATOM 128 CB PRO A 9 4.170 2.099 1.212 1.00 0.00 C ATOM 129 CG PRO A 9 4.742 3.300 1.864 1.00 0.00 C ATOM 130 CD PRO A 9 5.603 3.970 0.822 1.00 0.00 C ATOM 0 HA PRO A 9 4.066 1.664 -0.934 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.219 1.817 1.665 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.836 1.241 1.307 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.954 3.970 2.208 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.331 3.025 2.739 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.546 5.056 0.893 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.653 3.698 0.934 1.00 0.00 H new ATOM 138 N ILE A 10 1.960 2.542 -1.473 1.00 0.00 N ATOM 139 CA ILE A 10 0.644 2.966 -1.810 1.00 0.00 C ATOM 140 C ILE A 10 -0.362 2.048 -1.154 1.00 0.00 C ATOM 141 O ILE A 10 -0.367 0.820 -1.398 1.00 0.00 O ATOM 142 CB ILE A 10 0.434 3.013 -3.344 1.00 0.00 C ATOM 143 CG1 ILE A 10 1.443 3.989 -3.971 1.00 0.00 C ATOM 144 CG2 ILE A 10 -0.996 3.436 -3.675 1.00 0.00 C ATOM 145 CD1 ILE A 10 1.375 4.074 -5.476 1.00 0.00 C ATOM 0 H ILE A 10 2.330 1.799 -2.066 1.00 0.00 H new ATOM 0 HA ILE A 10 0.501 3.981 -1.439 1.00 0.00 H new ATOM 0 HB ILE A 10 0.597 2.018 -3.757 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.276 4.983 -3.555 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.450 3.688 -3.681 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.126 3.464 -4.757 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.696 2.721 -3.244 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.188 4.426 -3.261 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.120 4.784 -5.834 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.574 3.092 -5.905 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.382 4.407 -5.777 1.00 0.00 H new HETATM 157 C1A 2AG A 11 0.534 1.783 2.536 1.00 0.00 C HETATM 158 C1E 2AG A 11 -0.614 1.101 2.291 1.00 0.00 C HETATM 159 CB 2AG A 11 -1.943 1.715 1.912 1.00 0.00 C HETATM 160 CA 2AG A 11 -2.179 1.869 0.397 1.00 0.00 C HETATM 161 C 2AG A 11 -3.510 2.499 0.153 1.00 0.00 C HETATM 162 O 2AG A 11 -3.713 3.681 0.427 1.00 0.00 O HETATM 163 N 2AG A 11 -1.157 2.615 -0.271 1.00 0.00 N HETATM 0 HB3 2AG A 11 -2.742 1.102 2.329 1.00 0.00 H new HETATM 0 HB2 2AG A 11 -2.019 2.697 2.378 1.00 0.00 H new HETATM 0 HA 2AG A 11 -2.150 0.864 -0.023 1.00 0.00 H new HETATM 0 H1A 2AG A 11 0.547 2.871 2.466 1.00 0.00 H new ATOM 169 N PHE A 12 -4.390 1.725 -0.381 1.00 0.00 N ATOM 170 CA PHE A 12 -5.728 2.148 -0.647 1.00 0.00 C ATOM 171 C PHE A 12 -6.606 1.720 0.516 1.00 0.00 C ATOM 172 O PHE A 12 -6.327 0.685 1.156 1.00 0.00 O ATOM 173 CB PHE A 12 -6.253 1.494 -1.940 1.00 0.00 C ATOM 174 CG PHE A 12 -5.495 1.848 -3.190 1.00 0.00 C ATOM 175 CD1 PHE A 12 -4.465 1.044 -3.649 1.00 0.00 C ATOM 176 CD2 PHE A 12 -5.826 2.980 -3.916 1.00 0.00 C ATOM 177 CE1 PHE A 12 -3.783 1.362 -4.806 1.00 0.00 C ATOM 178 CE2 PHE A 12 -5.145 3.305 -5.072 1.00 0.00 C ATOM 179 CZ PHE A 12 -4.123 2.494 -5.519 1.00 0.00 C ATOM 0 H PHE A 12 -4.200 0.760 -0.652 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.748 3.231 -0.769 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.231 0.411 -1.815 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.297 1.778 -2.074 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.192 0.158 -3.095 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.628 3.617 -3.573 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.983 0.725 -5.154 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.412 4.193 -5.626 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.590 2.744 -6.425 1.00 0.00 H new ATOM 189 N PRO A 13 -7.694 2.469 0.800 1.00 0.00 N ATOM 190 CA PRO A 13 -8.665 2.118 1.860 1.00 0.00 C ATOM 191 C PRO A 13 -9.423 0.822 1.525 1.00 0.00 C ATOM 192 O PRO A 13 -10.235 0.331 2.305 1.00 0.00 O ATOM 193 CB PRO A 13 -9.625 3.315 1.884 1.00 0.00 C ATOM 194 CG PRO A 13 -9.472 3.954 0.548 1.00 0.00 C ATOM 195 CD PRO A 13 -8.044 3.746 0.150 1.00 0.00 C ATOM 0 HA PRO A 13 -8.182 1.935 2.820 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.653 2.994 2.053 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.372 4.009 2.685 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.149 3.505 -0.179 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.713 5.016 0.594 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.932 3.690 -0.933 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.407 4.561 0.495 1.00 0.00 H new ATOM 203 N ASP A 14 -9.180 0.323 0.327 1.00 0.00 N ATOM 204 CA ASP A 14 -9.684 -0.966 -0.130 1.00 0.00 C ATOM 205 C ASP A 14 -9.016 -2.090 0.645 1.00 0.00 C ATOM 206 O ASP A 14 -9.623 -3.112 0.926 1.00 0.00 O ATOM 207 CB ASP A 14 -9.399 -1.139 -1.628 1.00 0.00 C ATOM 208 CG ASP A 14 -9.617 -2.563 -2.113 1.00 0.00 C ATOM 209 OD1 ASP A 14 -10.776 -2.962 -2.342 1.00 0.00 O ATOM 210 OD2 ASP A 14 -8.623 -3.293 -2.297 1.00 0.00 O ATOM 0 H ASP A 14 -8.617 0.809 -0.371 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.760 -1.002 0.039 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.042 -0.465 -2.195 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.370 -0.845 -1.833 1.00 0.00 H new TER 215 ASP A 14