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+ 166:sc= -0.0543 (180deg=-0.197) USER MOD Single : A 4 THR OG1 : rot 154:sc= 1.46 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0248 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.120 0.472 3.046 1.00 0.00 N ATOM 2 CA GLY A 1 -8.428 0.169 4.261 1.00 0.00 C ATOM 3 C GLY A 1 -7.407 -0.904 4.060 1.00 0.00 C ATOM 4 O GLY A 1 -7.554 -2.014 4.561 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.967 1.036 3.260 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.942 1.069 4.637 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.144 -0.147 5.019 1.00 0.00 H new ATOM 8 N ARG A 2 -6.404 -0.595 3.292 1.00 0.00 N ATOM 9 CA ARG A 2 -5.315 -1.501 3.038 1.00 0.00 C ATOM 10 C ARG A 2 -4.097 -0.667 2.716 1.00 0.00 C ATOM 11 O ARG A 2 -4.226 0.374 2.090 1.00 0.00 O ATOM 12 CB ARG A 2 -5.640 -2.437 1.859 1.00 0.00 C ATOM 13 CG ARG A 2 -4.585 -3.502 1.605 1.00 0.00 C ATOM 14 CD ARG A 2 -4.927 -4.350 0.397 1.00 0.00 C ATOM 15 NE ARG A 2 -3.961 -5.442 0.206 1.00 0.00 N ATOM 16 CZ ARG A 2 -3.854 -6.200 -0.895 1.00 0.00 C ATOM 17 NH1 ARG A 2 -4.574 -5.917 -1.982 1.00 0.00 N ATOM 18 NH2 ARG A 2 -3.008 -7.226 -0.916 1.00 0.00 N ATOM 0 H ARG A 2 -6.315 0.303 2.817 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.139 -2.127 3.913 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.596 -2.925 2.049 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.762 -1.838 0.956 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.616 -3.026 1.453 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.493 -4.140 2.484 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.927 -4.766 0.516 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.947 -3.722 -0.494 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.320 -5.639 0.974 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.211 -5.120 -1.979 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.488 -6.498 -2.816 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.441 -7.436 -0.095 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.926 -7.803 -1.753 1.00 0.00 H new ATOM 32 N ALA A 3 -2.956 -1.086 3.159 1.00 0.00 N ATOM 33 CA ALA A 3 -1.717 -0.386 2.905 1.00 0.00 C ATOM 34 C ALA A 3 -0.664 -1.362 2.479 1.00 0.00 C ATOM 35 O ALA A 3 -0.595 -2.472 3.018 1.00 0.00 O ATOM 36 CB ALA A 3 -1.301 0.432 4.135 1.00 0.00 C ATOM 0 H ALA A 3 -2.846 -1.934 3.715 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.855 0.324 2.089 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.366 0.953 3.927 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.078 1.160 4.367 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.163 -0.235 4.986 1.00 0.00 H new ATOM 41 N THR A 4 0.122 -0.983 1.493 1.00 0.00 N ATOM 42 CA THR A 4 1.121 -1.857 0.950 1.00 0.00 C ATOM 43 C THR A 4 2.278 -2.033 1.913 1.00 0.00 C ATOM 44 O THR A 4 2.777 -1.058 2.509 1.00 0.00 O ATOM 45 CB THR A 4 1.624 -1.365 -0.424 1.00 0.00 C ATOM 46 OG1 THR A 4 2.123 -0.015 -0.316 1.00 0.00 O ATOM 47 CG2 THR A 4 0.494 -1.408 -1.442 1.00 0.00 C ATOM 0 H THR A 4 0.081 -0.064 1.053 1.00 0.00 H new ATOM 0 HA THR A 4 0.651 -2.829 0.802 1.00 0.00 H new ATOM 0 HB THR A 4 2.430 -2.021 -0.754 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.791 0.144 -1.015 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.860 -1.059 -2.407 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.131 -2.431 -1.540 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.321 -0.765 -1.109 1.00 0.00 H new ATOM 55 N LYS A 5 2.675 -3.259 2.107 1.00 0.00 N ATOM 56 CA LYS A 5 3.771 -3.557 2.991 1.00 0.00 C ATOM 57 C LYS A 5 5.078 -3.480 2.234 1.00 0.00 C ATOM 58 O LYS A 5 6.138 -3.300 2.817 1.00 0.00 O ATOM 59 CB LYS A 5 3.583 -4.922 3.651 1.00 0.00 C ATOM 60 CG LYS A 5 2.329 -5.012 4.513 1.00 0.00 C ATOM 61 CD LYS A 5 2.174 -6.385 5.134 1.00 0.00 C ATOM 62 CE LYS A 5 0.908 -6.472 5.970 1.00 0.00 C ATOM 63 NZ LYS A 5 0.726 -7.816 6.555 1.00 0.00 N ATOM 0 H LYS A 5 2.254 -4.075 1.662 1.00 0.00 H new ATOM 0 HA LYS A 5 3.795 -2.815 3.789 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.538 -5.688 2.877 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.455 -5.142 4.267 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.374 -4.259 5.300 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.453 -4.786 3.905 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.147 -7.141 4.349 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.040 -6.604 5.758 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.948 -5.731 6.768 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.046 -6.226 5.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.148 -7.834 7.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.662 -8.521 5.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.536 -8.041 7.167 1.00 0.00 H new ATOM 77 N SER A 6 4.988 -3.612 0.939 1.00 0.00 N ATOM 78 CA SER A 6 6.118 -3.486 0.076 1.00 0.00 C ATOM 79 C SER A 6 6.108 -2.101 -0.568 1.00 0.00 C ATOM 80 O SER A 6 5.039 -1.462 -0.663 1.00 0.00 O ATOM 81 CB SER A 6 6.065 -4.596 -0.972 1.00 0.00 C ATOM 82 OG SER A 6 4.758 -4.706 -1.522 1.00 0.00 O ATOM 0 H SER A 6 4.114 -3.813 0.452 1.00 0.00 H new ATOM 0 HA SER A 6 7.047 -3.588 0.637 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.783 -4.388 -1.766 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.356 -5.544 -0.520 1.00 0.00 H new ATOM 0 HG SER A 6 4.744 -5.421 -2.192 1.00 0.00 H new ATOM 88 N ILE A 7 7.266 -1.615 -0.956 1.00 0.00 N ATOM 89 CA ILE A 7 7.370 -0.320 -1.598 1.00 0.00 C ATOM 90 C ILE A 7 6.811 -0.342 -3.018 1.00 0.00 C ATOM 91 O ILE A 7 6.784 -1.401 -3.661 1.00 0.00 O ATOM 92 CB ILE A 7 8.821 0.281 -1.547 1.00 0.00 C ATOM 93 CG1 ILE A 7 9.935 -0.735 -1.947 1.00 0.00 C ATOM 94 CG2 ILE A 7 9.103 0.874 -0.183 1.00 0.00 C ATOM 95 CD1 ILE A 7 9.968 -1.155 -3.406 1.00 0.00 C ATOM 0 H ILE A 7 8.156 -2.100 -0.838 1.00 0.00 H new ATOM 0 HA ILE A 7 6.746 0.356 -1.013 1.00 0.00 H new ATOM 0 HB ILE A 7 8.849 1.070 -2.299 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.902 -0.300 -1.694 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.818 -1.630 -1.336 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.112 1.285 -0.167 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.385 1.667 0.025 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.015 0.097 0.577 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.783 -1.862 -3.563 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.022 -1.628 -3.670 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.123 -0.278 -4.034 1.00 0.00 H new ATOM 107 N PRO A 8 6.303 0.783 -3.522 1.00 0.00 N ATOM 108 CA PRO A 8 6.213 2.048 -2.767 1.00 0.00 C ATOM 109 C PRO A 8 5.004 2.063 -1.802 1.00 0.00 C ATOM 110 O PRO A 8 4.076 1.252 -1.957 1.00 0.00 O ATOM 111 CB PRO A 8 6.012 3.080 -3.883 1.00 0.00 C ATOM 112 CG PRO A 8 5.270 2.337 -4.934 1.00 0.00 C ATOM 113 CD PRO A 8 5.792 0.930 -4.898 1.00 0.00 C ATOM 0 HA PRO A 8 7.084 2.226 -2.137 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.447 3.943 -3.531 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.965 3.454 -4.257 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.197 2.359 -4.743 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.429 2.786 -5.914 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.006 0.206 -5.113 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.579 0.776 -5.636 1.00 0.00 H new ATOM 121 N PRO A 9 5.017 2.937 -0.777 1.00 0.00 N ATOM 122 CA PRO A 9 3.891 3.091 0.147 1.00 0.00 C ATOM 123 C PRO A 9 2.658 3.597 -0.579 1.00 0.00 C ATOM 124 O PRO A 9 2.634 4.720 -1.104 1.00 0.00 O ATOM 125 CB PRO A 9 4.376 4.139 1.151 1.00 0.00 C ATOM 126 CG PRO A 9 5.852 4.109 1.034 1.00 0.00 C ATOM 127 CD PRO A 9 6.129 3.819 -0.407 1.00 0.00 C ATOM 0 HA PRO A 9 3.609 2.148 0.615 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.979 5.127 0.917 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.053 3.898 2.164 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.290 5.061 1.335 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.282 3.343 1.679 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.142 4.728 -1.008 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.095 3.333 -0.544 1.00 0.00 H new ATOM 135 N ARG A 10 1.679 2.761 -0.656 1.00 0.00 N ATOM 136 CA ARG A 10 0.454 3.060 -1.309 1.00 0.00 C ATOM 137 C ARG A 10 -0.660 2.489 -0.484 1.00 0.00 C ATOM 138 O ARG A 10 -0.566 1.353 -0.003 1.00 0.00 O ATOM 139 CB ARG A 10 0.480 2.448 -2.701 1.00 0.00 C ATOM 140 CG ARG A 10 -0.821 2.520 -3.470 1.00 0.00 C ATOM 141 CD ARG A 10 -0.643 1.941 -4.856 1.00 0.00 C ATOM 142 NE ARG A 10 -0.016 0.612 -4.811 1.00 0.00 N ATOM 143 CZ ARG A 10 -0.300 -0.410 -5.607 1.00 0.00 C ATOM 144 NH1 ARG A 10 -1.243 -0.303 -6.531 1.00 0.00 N ATOM 145 NH2 ARG A 10 0.360 -1.536 -5.471 1.00 0.00 N ATOM 0 H ARG A 10 1.712 1.824 -0.254 1.00 0.00 H new ATOM 0 HA ARG A 10 0.306 4.135 -1.412 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.254 2.947 -3.284 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.772 1.402 -2.613 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.598 1.972 -2.936 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.153 3.556 -3.541 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.613 1.870 -5.349 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.029 2.613 -5.456 1.00 0.00 H new ATOM 0 HE ARG A 10 0.703 0.462 -4.103 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.758 0.571 -6.635 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.454 -1.095 -7.138 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.084 -1.620 -4.758 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.149 -2.328 -6.079 1.00 0.00 H new ATOM 159 N ALA A 11 -1.678 3.261 -0.263 1.00 0.00 N ATOM 160 CA ALA A 11 -2.757 2.805 0.537 1.00 0.00 C ATOM 161 C ALA A 11 -4.029 2.865 -0.246 1.00 0.00 C ATOM 162 O ALA A 11 -4.196 3.714 -1.134 1.00 0.00 O ATOM 163 CB ALA A 11 -2.867 3.567 1.874 1.00 0.00 C ATOM 0 H ALA A 11 -1.779 4.208 -0.628 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.561 1.767 0.805 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.709 3.178 2.446 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.948 3.435 2.445 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.022 4.628 1.677 1.00 0.00 H new ATOM 168 N PHE A 12 -4.900 1.980 0.063 1.00 0.00 N ATOM 169 CA PHE A 12 -6.134 1.825 -0.654 1.00 0.00 C ATOM 170 C PHE A 12 -7.277 2.313 0.215 1.00 0.00 C ATOM 171 O PHE A 12 -7.293 2.038 1.420 1.00 0.00 O ATOM 172 CB PHE A 12 -6.336 0.355 -1.043 1.00 0.00 C ATOM 173 CG PHE A 12 -5.235 -0.217 -1.901 1.00 0.00 C ATOM 174 CD1 PHE A 12 -5.259 -0.061 -3.274 1.00 0.00 C ATOM 175 CD2 PHE A 12 -4.177 -0.915 -1.331 1.00 0.00 C ATOM 176 CE1 PHE A 12 -4.252 -0.583 -4.062 1.00 0.00 C ATOM 177 CE2 PHE A 12 -3.169 -1.438 -2.114 1.00 0.00 C ATOM 178 CZ PHE A 12 -3.207 -1.273 -3.481 1.00 0.00 C ATOM 0 H PHE A 12 -4.785 1.324 0.835 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.105 2.416 -1.569 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.419 -0.241 -0.134 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.282 0.259 -1.575 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.075 0.475 -3.736 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.144 -1.050 -0.260 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.282 -0.451 -5.134 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.352 -1.976 -1.656 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.420 -1.683 -4.097 1.00 0.00 H new ATOM 188 N PRO A 13 -8.257 3.029 -0.376 1.00 0.00 N ATOM 189 CA PRO A 13 -9.380 3.657 0.359 1.00 0.00 C ATOM 190 C PRO A 13 -10.245 2.668 1.154 1.00 0.00 C ATOM 191 O PRO A 13 -10.967 3.060 2.078 1.00 0.00 O ATOM 192 CB PRO A 13 -10.216 4.317 -0.753 1.00 0.00 C ATOM 193 CG PRO A 13 -9.797 3.630 -2.006 1.00 0.00 C ATOM 194 CD PRO A 13 -8.354 3.297 -1.823 1.00 0.00 C ATOM 0 HA PRO A 13 -9.004 4.347 1.115 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.284 4.192 -0.572 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.025 5.389 -0.807 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.388 2.730 -2.175 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.943 4.274 -2.873 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.062 2.430 -2.415 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.708 4.121 -2.125 1.00 0.00 H new ATOM 202 N ASP A 14 -10.151 1.399 0.820 1.00 0.00 N ATOM 203 CA ASP A 14 -10.943 0.359 1.478 1.00 0.00 C ATOM 204 C ASP A 14 -10.271 -0.094 2.766 1.00 0.00 C ATOM 205 O ASP A 14 -10.786 -0.960 3.482 1.00 0.00 O ATOM 206 CB ASP A 14 -11.142 -0.843 0.556 1.00 0.00 C ATOM 207 CG ASP A 14 -9.868 -1.620 0.310 1.00 0.00 C ATOM 208 OD1 ASP A 14 -9.733 -2.749 0.829 1.00 0.00 O ATOM 209 OD2 ASP A 14 -8.994 -1.121 -0.398 1.00 0.00 O ATOM 0 H ASP A 14 -9.530 1.051 0.090 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.918 0.786 1.714 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.888 -1.508 0.992 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.541 -0.499 -0.398 1.00 0.00 H new TER 214 ASP A 14 HETATM 215 N WMH A 101 -1.216 2.824 3.634 1.00 0.00 N HETATM 216 C WMH A 101 -1.977 1.797 4.189 1.00 0.00 C HETATM 217 C1 WMH A 101 -1.573 3.626 2.647 1.00 0.00 C HETATM 218 C2 WMH A 101 -0.530 4.459 2.404 1.00 0.00 C HETATM 219 N1 WMH A 101 0.452 4.172 3.241 1.00 0.00 N HETATM 220 N2 WMH A 101 0.088 3.194 4.003 1.00 0.00 N