USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 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+ 165:sc= -0.233 (180deg=-0.368) USER MOD Single : A 4 THR OG1 : rot 152:sc= 1.57 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 -9.164 0.255 2.972 1.00 0.00 N ATOM 2 CA GLY A 1 -8.406 -0.265 4.064 1.00 0.00 C ATOM 3 C GLY A 1 -7.334 -1.193 3.618 1.00 0.00 C ATOM 4 O GLY A 1 -7.259 -2.319 4.085 1.00 0.00 O ATOM 0 H2 GLY A 1 -10.041 0.684 3.331 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.961 0.560 4.619 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.073 -0.787 4.750 1.00 0.00 H new ATOM 8 N ARG A 2 -6.520 -0.747 2.701 1.00 0.00 N ATOM 9 CA ARG A 2 -5.421 -1.554 2.202 1.00 0.00 C ATOM 10 C ARG A 2 -4.191 -0.702 2.238 1.00 0.00 C ATOM 11 O ARG A 2 -4.284 0.492 2.009 1.00 0.00 O ATOM 12 CB ARG A 2 -5.656 -1.978 0.757 1.00 0.00 C ATOM 13 CG ARG A 2 -6.999 -2.602 0.475 1.00 0.00 C ATOM 14 CD ARG A 2 -7.222 -3.873 1.247 1.00 0.00 C ATOM 15 NE ARG A 2 -8.581 -4.348 1.056 1.00 0.00 N ATOM 16 CZ ARG A 2 -8.993 -5.594 1.229 1.00 0.00 C ATOM 17 NH1 ARG A 2 -8.151 -6.534 1.663 1.00 0.00 N ATOM 18 NH2 ARG A 2 -10.258 -5.895 0.994 1.00 0.00 N ATOM 0 H ARG A 2 -6.591 0.178 2.276 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.327 -2.450 2.816 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.539 -1.104 0.116 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.878 -2.687 0.474 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.785 -1.889 0.722 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.081 -2.810 -0.592 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.514 -4.634 0.919 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.036 -3.700 2.307 1.00 0.00 H new ATOM 0 HE ARG A 2 -9.278 -3.663 0.763 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.180 -6.295 1.865 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.478 -7.491 1.793 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -10.905 -5.171 0.683 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -10.587 -6.852 1.124 1.00 0.00 H new ATOM 32 N ALA A 3 -3.072 -1.285 2.529 1.00 0.00 N ATOM 33 CA ALA A 3 -1.804 -0.581 2.591 1.00 0.00 C ATOM 34 C ALA A 3 -0.690 -1.519 2.239 1.00 0.00 C ATOM 35 O ALA A 3 -0.661 -2.659 2.721 1.00 0.00 O ATOM 36 CB ALA A 3 -1.599 0.021 3.993 1.00 0.00 C ATOM 0 H ALA A 3 -2.999 -2.281 2.736 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.808 0.238 1.871 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.645 0.547 4.027 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.406 0.720 4.210 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.601 -0.777 4.735 1.00 0.00 H new ATOM 41 N THR A 4 0.202 -1.087 1.395 1.00 0.00 N ATOM 42 CA THR A 4 1.300 -1.910 1.024 1.00 0.00 C ATOM 43 C THR A 4 2.434 -1.765 2.014 1.00 0.00 C ATOM 44 O THR A 4 2.839 -0.654 2.374 1.00 0.00 O ATOM 45 CB THR A 4 1.781 -1.650 -0.425 1.00 0.00 C ATOM 46 OG1 THR A 4 2.065 -0.264 -0.613 1.00 0.00 O ATOM 47 CG2 THR A 4 0.732 -2.092 -1.436 1.00 0.00 C ATOM 0 H THR A 4 0.184 -0.167 0.954 1.00 0.00 H new ATOM 0 HA THR A 4 0.948 -2.941 1.048 1.00 0.00 H new ATOM 0 HB THR A 4 2.689 -2.232 -0.584 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.753 -0.162 -1.303 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.095 -1.898 -2.445 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.540 -3.158 -1.318 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.191 -1.536 -1.269 1.00 0.00 H new ATOM 55 N LYS A 5 2.913 -2.888 2.472 1.00 0.00 N ATOM 56 CA LYS A 5 4.005 -2.950 3.404 1.00 0.00 C ATOM 57 C LYS A 5 5.301 -3.053 2.594 1.00 0.00 C ATOM 58 O LYS A 5 6.420 -3.085 3.128 1.00 0.00 O ATOM 59 CB LYS A 5 3.793 -4.169 4.306 1.00 0.00 C ATOM 60 CG LYS A 5 4.761 -4.315 5.476 1.00 0.00 C ATOM 61 CD LYS A 5 4.395 -5.518 6.339 1.00 0.00 C ATOM 62 CE LYS A 5 3.036 -5.337 7.010 1.00 0.00 C ATOM 63 NZ LYS A 5 2.613 -6.544 7.741 1.00 0.00 N ATOM 0 H LYS A 5 2.549 -3.802 2.203 1.00 0.00 H new ATOM 0 HA LYS A 5 4.061 -2.065 4.038 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.779 -4.130 4.703 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.860 -5.067 3.691 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.778 -4.428 5.100 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.744 -3.409 6.082 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.380 -6.417 5.723 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.160 -5.666 7.101 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.082 -4.494 7.699 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.289 -5.091 6.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.686 -6.376 8.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.543 -7.344 7.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.311 -6.765 8.479 1.00 0.00 H new ATOM 77 N SER A 6 5.121 -3.112 1.305 1.00 0.00 N ATOM 78 CA SER A 6 6.179 -3.142 0.368 1.00 0.00 C ATOM 79 C SER A 6 6.197 -1.843 -0.412 1.00 0.00 C ATOM 80 O SER A 6 5.155 -1.184 -0.561 1.00 0.00 O ATOM 81 CB SER A 6 6.000 -4.342 -0.562 1.00 0.00 C ATOM 82 OG SER A 6 4.688 -4.354 -1.120 1.00 0.00 O ATOM 0 H SER A 6 4.197 -3.141 0.875 1.00 0.00 H new ATOM 0 HA SER A 6 7.134 -3.247 0.883 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.740 -4.303 -1.361 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.175 -5.266 -0.010 1.00 0.00 H new ATOM 0 HG SER A 6 4.592 -5.128 -1.714 1.00 0.00 H new ATOM 88 N ILE A 7 7.359 -1.467 -0.887 1.00 0.00 N ATOM 89 CA ILE A 7 7.503 -0.271 -1.683 1.00 0.00 C ATOM 90 C ILE A 7 6.953 -0.515 -3.093 1.00 0.00 C ATOM 91 O ILE A 7 7.052 -1.631 -3.608 1.00 0.00 O ATOM 92 CB ILE A 7 8.982 0.213 -1.760 1.00 0.00 C ATOM 93 CG1 ILE A 7 9.901 -0.880 -2.344 1.00 0.00 C ATOM 94 CG2 ILE A 7 9.459 0.647 -0.382 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.350 -0.462 -2.500 1.00 0.00 C ATOM 0 H ILE A 7 8.228 -1.978 -0.734 1.00 0.00 H new ATOM 0 HA ILE A 7 6.931 0.518 -1.196 1.00 0.00 H new ATOM 0 HB ILE A 7 9.029 1.069 -2.433 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.856 -1.758 -1.699 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.515 -1.180 -3.318 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.494 0.984 -0.445 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.833 1.463 -0.021 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.392 -0.194 0.308 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.925 -1.289 -2.917 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.411 0.396 -3.170 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.758 -0.191 -1.526 1.00 0.00 H new ATOM 107 N PRO A 8 6.303 0.479 -3.705 1.00 0.00 N ATOM 108 CA PRO A 8 6.049 1.776 -3.081 1.00 0.00 C ATOM 109 C PRO A 8 4.886 1.692 -2.073 1.00 0.00 C ATOM 110 O PRO A 8 3.891 0.991 -2.327 1.00 0.00 O ATOM 111 CB PRO A 8 5.658 2.665 -4.268 1.00 0.00 C ATOM 112 CG PRO A 8 5.083 1.734 -5.274 1.00 0.00 C ATOM 113 CD PRO A 8 5.769 0.409 -5.075 1.00 0.00 C ATOM 0 HA PRO A 8 6.906 2.148 -2.520 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.932 3.422 -3.971 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.524 3.192 -4.668 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.006 1.636 -5.140 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.246 2.107 -6.285 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.072 -0.421 -5.188 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.564 0.259 -5.805 1.00 0.00 H new ATOM 121 N PRO A 9 5.008 2.348 -0.901 1.00 0.00 N ATOM 122 CA PRO A 9 3.946 2.356 0.097 1.00 0.00 C ATOM 123 C PRO A 9 2.734 3.143 -0.398 1.00 0.00 C ATOM 124 O PRO A 9 2.772 4.374 -0.525 1.00 0.00 O ATOM 125 CB PRO A 9 4.575 3.043 1.322 1.00 0.00 C ATOM 126 CG PRO A 9 6.040 3.060 1.047 1.00 0.00 C ATOM 127 CD PRO A 9 6.174 3.119 -0.444 1.00 0.00 C ATOM 0 HA PRO A 9 3.585 1.352 0.320 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.186 4.053 1.451 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.352 2.497 2.238 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.516 3.921 1.517 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.524 2.169 1.448 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.152 4.144 -0.813 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.111 2.678 -0.785 1.00 0.00 H new ATOM 135 N ARG A 10 1.708 2.422 -0.735 1.00 0.00 N ATOM 136 CA ARG A 10 0.479 2.972 -1.223 1.00 0.00 C ATOM 137 C ARG A 10 -0.641 2.440 -0.389 1.00 0.00 C ATOM 138 O ARG A 10 -0.557 1.315 0.126 1.00 0.00 O ATOM 139 CB ARG A 10 0.247 2.571 -2.669 1.00 0.00 C ATOM 140 CG ARG A 10 1.254 3.125 -3.652 1.00 0.00 C ATOM 141 CD ARG A 10 0.921 2.678 -5.054 1.00 0.00 C ATOM 142 NE ARG A 10 -0.448 3.066 -5.442 1.00 0.00 N ATOM 143 CZ ARG A 10 -0.964 2.939 -6.662 1.00 0.00 C ATOM 144 NH1 ARG A 10 -0.200 2.533 -7.672 1.00 0.00 N ATOM 145 NH2 ARG A 10 -2.236 3.257 -6.871 1.00 0.00 N ATOM 0 H ARG A 10 1.702 1.404 -0.676 1.00 0.00 H new ATOM 0 HA ARG A 10 0.527 4.059 -1.165 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.257 1.483 -2.735 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.749 2.900 -2.967 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.259 4.214 -3.602 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.256 2.789 -3.385 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.634 3.114 -5.754 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.026 1.595 -5.125 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.047 3.463 -4.718 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.784 2.318 -7.513 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.598 2.437 -8.606 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.810 3.596 -6.099 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.639 3.162 -7.803 1.00 0.00 H new ATOM 159 N ALA A 11 -1.674 3.222 -0.225 1.00 0.00 N ATOM 160 CA ALA A 11 -2.786 2.801 0.567 1.00 0.00 C ATOM 161 C ALA A 11 -4.057 3.043 -0.185 1.00 0.00 C ATOM 162 O ALA A 11 -4.126 3.932 -1.051 1.00 0.00 O ATOM 163 CB ALA A 11 -2.817 3.468 1.970 1.00 0.00 C ATOM 0 H ALA A 11 -1.764 4.153 -0.631 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.676 1.733 0.753 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.684 3.109 2.525 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.907 3.214 2.514 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.881 4.550 1.857 1.00 0.00 H new ATOM 168 N PHE A 12 -5.042 2.268 0.112 1.00 0.00 N ATOM 169 CA PHE A 12 -6.300 2.346 -0.565 1.00 0.00 C ATOM 170 C PHE A 12 -7.404 2.593 0.460 1.00 0.00 C ATOM 171 O PHE A 12 -7.378 1.993 1.548 1.00 0.00 O ATOM 172 CB PHE A 12 -6.558 1.067 -1.382 1.00 0.00 C ATOM 173 CG PHE A 12 -5.495 0.775 -2.434 1.00 0.00 C ATOM 174 CD1 PHE A 12 -4.483 -0.154 -2.206 1.00 0.00 C ATOM 175 CD2 PHE A 12 -5.515 1.431 -3.645 1.00 0.00 C ATOM 176 CE1 PHE A 12 -3.525 -0.410 -3.164 1.00 0.00 C ATOM 177 CE2 PHE A 12 -4.557 1.177 -4.610 1.00 0.00 C ATOM 178 CZ PHE A 12 -3.563 0.255 -4.368 1.00 0.00 C ATOM 0 H PHE A 12 -5.001 1.553 0.838 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.287 3.177 -1.270 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.621 0.219 -0.700 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.527 1.152 -1.874 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.448 -0.682 -1.265 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.291 2.155 -3.844 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.746 -1.132 -2.970 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.589 1.702 -5.553 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.815 0.054 -5.121 1.00 0.00 H new ATOM 188 N PRO A 13 -8.391 3.468 0.129 1.00 0.00 N ATOM 189 CA PRO A 13 -9.454 3.908 1.066 1.00 0.00 C ATOM 190 C PRO A 13 -10.283 2.780 1.685 1.00 0.00 C ATOM 191 O PRO A 13 -10.856 2.954 2.760 1.00 0.00 O ATOM 192 CB PRO A 13 -10.347 4.812 0.213 1.00 0.00 C ATOM 193 CG PRO A 13 -9.473 5.265 -0.898 1.00 0.00 C ATOM 194 CD PRO A 13 -8.553 4.118 -1.190 1.00 0.00 C ATOM 0 HA PRO A 13 -9.004 4.396 1.930 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.216 4.271 -0.162 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.723 5.656 0.791 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.062 5.527 -1.777 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.911 6.155 -0.615 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.981 3.436 -1.925 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.598 4.460 -1.590 1.00 0.00 H new ATOM 202 N ASP A 14 -10.331 1.626 1.048 1.00 0.00 N ATOM 203 CA ASP A 14 -11.118 0.507 1.582 1.00 0.00 C ATOM 204 C ASP A 14 -10.365 -0.207 2.702 1.00 0.00 C ATOM 205 O ASP A 14 -10.873 -1.160 3.310 1.00 0.00 O ATOM 206 CB ASP A 14 -11.541 -0.487 0.490 1.00 0.00 C ATOM 207 CG ASP A 14 -10.421 -1.339 -0.037 1.00 0.00 C ATOM 208 OD1 ASP A 14 -10.421 -2.567 0.221 1.00 0.00 O ATOM 209 OD2 ASP A 14 -9.538 -0.818 -0.737 1.00 0.00 O ATOM 0 H ASP A 14 -9.846 1.430 0.172 1.00 0.00 H new ATOM 0 HA ASP A 14 -12.031 0.935 1.995 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.320 -1.137 0.889 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.981 0.067 -0.339 1.00 0.00 H new TER 214 ASP A 14 HETATM 215 N WMH A 101 -1.280 2.403 3.669 1.00 0.00 N HETATM 216 C WMH A 101 -2.153 1.430 4.132 1.00 0.00 C HETATM 217 C1 WMH A 101 -1.533 3.318 2.752 1.00 0.00 C HETATM 218 C2 WMH A 101 -0.401 4.037 2.580 1.00 0.00 C HETATM 219 N1 WMH A 101 0.537 3.563 3.390 1.00 0.00 N HETATM 220 N2 WMH A 101 0.055 2.579 4.069 1.00 0.00 N