USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 115 hydrogens (2 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 Single : A 1 GLY N :NH3+ -164:sc= -0.0592 (180deg=-0.299) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.490 2.538 0.839 1.00 0.00 N ATOM 2 CA GLY A 1 2.383 3.685 1.170 1.00 0.00 C ATOM 3 C GLY A 1 3.537 3.198 2.038 1.00 0.00 C ATOM 4 O GLY A 1 4.641 3.740 1.982 1.00 0.00 O ATOM 0 H1 GLY A 1 0.871 2.798 0.045 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.067 1.714 0.573 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.908 2.301 1.668 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.767 4.136 0.255 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.821 4.458 1.694 1.00 0.00 H new ATOM 10 N LEU A 2 3.275 2.171 2.839 1.00 0.00 N ATOM 11 CA LEU A 2 4.301 1.617 3.716 1.00 0.00 C ATOM 12 C LEU A 2 5.266 0.750 2.918 1.00 0.00 C ATOM 13 O LEU A 2 6.483 0.879 3.050 1.00 0.00 O ATOM 14 CB LEU A 2 3.643 0.786 4.828 1.00 0.00 C ATOM 15 CG LEU A 2 4.485 0.842 6.112 1.00 0.00 C ATOM 16 CD1 LEU A 2 5.929 0.432 5.806 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.465 2.265 6.696 1.00 0.00 C ATOM 0 H LEU A 2 2.368 1.708 2.900 1.00 0.00 H new ATOM 0 HA LEU A 2 4.860 2.437 4.166 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.640 1.164 5.027 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.535 -0.248 4.502 1.00 0.00 H new ATOM 0 HG LEU A 2 4.061 0.152 6.841 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.521 0.474 6.720 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.943 -0.584 5.411 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.352 1.114 5.068 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.065 2.293 7.606 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.877 2.963 5.968 1.00 0.00 H new ATOM 0 HD23 LEU A 2 3.439 2.548 6.929 1.00 0.00 H new ATOM 29 N PHE A 3 4.722 -0.129 2.086 1.00 0.00 N ATOM 30 CA PHE A 3 5.567 -0.997 1.280 1.00 0.00 C ATOM 31 C PHE A 3 6.464 -0.157 0.380 1.00 0.00 C ATOM 32 O PHE A 3 7.503 -0.621 -0.088 1.00 0.00 O ATOM 33 CB PHE A 3 4.723 -1.953 0.432 1.00 0.00 C ATOM 34 CG PHE A 3 5.530 -3.200 0.138 1.00 0.00 C ATOM 35 CD1 PHE A 3 5.703 -4.173 1.132 1.00 0.00 C ATOM 36 CD2 PHE A 3 6.107 -3.383 -1.126 1.00 0.00 C ATOM 37 CE1 PHE A 3 6.449 -5.326 0.862 1.00 0.00 C ATOM 38 CE2 PHE A 3 6.853 -4.537 -1.394 1.00 0.00 C ATOM 39 CZ PHE A 3 7.024 -5.508 -0.401 1.00 0.00 C ATOM 0 H PHE A 3 3.719 -0.258 1.953 1.00 0.00 H new ATOM 0 HA PHE A 3 6.185 -1.593 1.952 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.806 -2.215 0.961 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.427 -1.469 -0.499 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.260 -4.033 2.107 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.976 -2.634 -1.893 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.581 -6.075 1.628 1.00 0.00 H new ATOM 0 HE2 PHE A 3 7.297 -4.678 -2.368 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.600 -6.398 -0.609 1.00 0.00 H new ATOM 49 N ASP A 4 6.066 1.092 0.157 1.00 0.00 N ATOM 50 CA ASP A 4 6.861 1.989 -0.669 1.00 0.00 C ATOM 51 C ASP A 4 8.207 2.214 0.000 1.00 0.00 C ATOM 52 O ASP A 4 9.257 2.092 -0.627 1.00 0.00 O ATOM 53 CB ASP A 4 6.139 3.326 -0.850 1.00 0.00 C ATOM 54 CG ASP A 4 4.739 3.091 -1.407 1.00 0.00 C ATOM 55 OD1 ASP A 4 3.994 2.347 -0.791 1.00 0.00 O ATOM 56 OD2 ASP A 4 4.431 3.660 -2.441 1.00 0.00 O ATOM 0 H ASP A 4 5.210 1.500 0.532 1.00 0.00 H new ATOM 0 HA ASP A 4 7.007 1.541 -1.652 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.077 3.847 0.105 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.706 3.966 -1.526 1.00 0.00 H new ATOM 61 N ILE A 5 8.165 2.517 1.289 1.00 0.00 N ATOM 62 CA ILE A 5 9.364 2.728 2.054 1.00 0.00 C ATOM 63 C ILE A 5 10.249 1.485 1.970 1.00 0.00 C ATOM 64 O ILE A 5 11.463 1.581 1.797 1.00 0.00 O ATOM 65 CB ILE A 5 8.949 3.015 3.488 1.00 0.00 C ATOM 66 CG1 ILE A 5 8.333 4.411 3.544 1.00 0.00 C ATOM 67 CG2 ILE A 5 10.162 2.951 4.398 1.00 0.00 C ATOM 68 CD1 ILE A 5 7.655 4.610 4.893 1.00 0.00 C ATOM 0 H ILE A 5 7.301 2.621 1.822 1.00 0.00 H new ATOM 0 HA ILE A 5 9.939 3.569 1.666 1.00 0.00 H new ATOM 0 HB ILE A 5 8.223 2.273 3.821 1.00 0.00 H new ATOM 0 HG12 ILE A 5 9.104 5.167 3.397 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.609 4.534 2.739 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.858 3.158 5.424 1.00 0.00 H new ATOM 0 HG22 ILE A 5 10.605 1.957 4.344 1.00 0.00 H new ATOM 0 HG23 ILE A 5 10.895 3.693 4.080 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.214 5.606 4.935 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.873 3.862 5.021 1.00 0.00 H new ATOM 0 HD13 ILE A 5 8.392 4.505 5.689 1.00 0.00 H new ATOM 80 N ILE A 6 9.618 0.319 2.063 1.00 0.00 N ATOM 81 CA ILE A 6 10.314 -0.945 1.969 1.00 0.00 C ATOM 82 C ILE A 6 10.991 -1.059 0.611 1.00 0.00 C ATOM 83 O ILE A 6 12.042 -1.684 0.469 1.00 0.00 O ATOM 84 CB ILE A 6 9.282 -2.048 2.142 1.00 0.00 C ATOM 85 CG1 ILE A 6 9.069 -2.304 3.633 1.00 0.00 C ATOM 86 CG2 ILE A 6 9.744 -3.323 1.450 1.00 0.00 C ATOM 87 CD1 ILE A 6 7.707 -2.958 3.845 1.00 0.00 C ATOM 0 H ILE A 6 8.612 0.231 2.205 1.00 0.00 H new ATOM 0 HA ILE A 6 11.084 -1.024 2.737 1.00 0.00 H new ATOM 0 HB ILE A 6 8.342 -1.736 1.687 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.858 -2.949 4.019 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.125 -1.366 4.186 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.994 -4.102 1.584 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.881 -3.130 0.386 1.00 0.00 H new ATOM 0 HG23 ILE A 6 10.689 -3.651 1.884 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.553 -3.142 4.908 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.924 -2.297 3.474 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.669 -3.904 3.304 1.00 0.00 H new ATOM 99 N LYS A 7 10.382 -0.426 -0.379 1.00 0.00 N ATOM 100 CA LYS A 7 10.932 -0.426 -1.726 1.00 0.00 C ATOM 101 C LYS A 7 12.072 0.570 -1.768 1.00 0.00 C ATOM 102 O LYS A 7 13.035 0.411 -2.518 1.00 0.00 O ATOM 103 CB LYS A 7 9.861 -0.041 -2.754 1.00 0.00 C ATOM 104 CG LYS A 7 8.890 -1.210 -2.956 1.00 0.00 C ATOM 105 CD LYS A 7 9.605 -2.375 -3.658 1.00 0.00 C ATOM 106 CE LYS A 7 8.623 -3.108 -4.577 1.00 0.00 C ATOM 107 NZ LYS A 7 8.494 -2.363 -5.861 1.00 0.00 N ATOM 0 H LYS A 7 9.510 0.093 -0.276 1.00 0.00 H new ATOM 0 HA LYS A 7 11.288 -1.425 -1.976 1.00 0.00 H new ATOM 0 HB2 LYS A 7 9.317 0.840 -2.414 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.331 0.221 -3.702 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.500 -1.540 -1.993 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.036 -0.885 -3.551 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.449 -2.000 -4.237 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.009 -3.065 -2.917 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.974 -4.122 -4.766 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.650 -3.192 -4.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.827 -2.860 -6.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.141 -1.403 -5.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.424 -2.305 -6.323 1.00 0.00 H new ATOM 121 N LYS A 8 11.964 1.586 -0.918 1.00 0.00 N ATOM 122 CA LYS A 8 13.000 2.594 -0.820 1.00 0.00 C ATOM 123 C LYS A 8 14.171 2.006 -0.066 1.00 0.00 C ATOM 124 O LYS A 8 15.331 2.279 -0.373 1.00 0.00 O ATOM 125 CB LYS A 8 12.475 3.830 -0.097 1.00 0.00 C ATOM 126 CG LYS A 8 11.323 4.441 -0.901 1.00 0.00 C ATOM 127 CD LYS A 8 11.343 5.952 -0.722 1.00 0.00 C ATOM 128 CE LYS A 8 10.103 6.567 -1.375 1.00 0.00 C ATOM 129 NZ LYS A 8 10.288 8.040 -1.502 1.00 0.00 N ATOM 0 H LYS A 8 11.171 1.728 -0.292 1.00 0.00 H new ATOM 0 HA LYS A 8 13.314 2.897 -1.819 1.00 0.00 H new ATOM 0 HB2 LYS A 8 12.133 3.562 0.903 1.00 0.00 H new ATOM 0 HB3 LYS A 8 13.275 4.560 0.025 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.422 4.185 -1.956 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.370 4.034 -0.563 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.368 6.202 0.339 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.245 6.369 -1.169 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.939 6.124 -2.357 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.218 6.351 -0.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.446 8.459 -1.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.425 8.455 -0.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.123 8.236 -2.091 1.00 0.00 H new ATOM 143 N ILE A 9 13.851 1.154 0.898 1.00 0.00 N ATOM 144 CA ILE A 9 14.857 0.481 1.664 1.00 0.00 C ATOM 145 C ILE A 9 15.679 -0.369 0.723 1.00 0.00 C ATOM 146 O ILE A 9 16.857 -0.641 0.953 1.00 0.00 O ATOM 147 CB ILE A 9 14.144 -0.390 2.670 1.00 0.00 C ATOM 148 CG1 ILE A 9 13.632 0.490 3.801 1.00 0.00 C ATOM 149 CG2 ILE A 9 15.097 -1.435 3.205 1.00 0.00 C ATOM 150 CD1 ILE A 9 12.708 -0.324 4.698 1.00 0.00 C ATOM 0 H ILE A 9 12.893 0.920 1.159 1.00 0.00 H new ATOM 0 HA ILE A 9 15.516 1.181 2.177 1.00 0.00 H new ATOM 0 HB ILE A 9 13.304 -0.899 2.198 1.00 0.00 H new ATOM 0 HG12 ILE A 9 14.469 0.880 4.381 1.00 0.00 H new ATOM 0 HG13 ILE A 9 13.098 1.349 3.395 1.00 0.00 H new ATOM 0 HG21 ILE A 9 14.579 -2.062 3.931 1.00 0.00 H new ATOM 0 HG22 ILE A 9 15.458 -2.053 2.383 1.00 0.00 H new ATOM 0 HG23 ILE A 9 15.942 -0.944 3.687 1.00 0.00 H new ATOM 0 HD11 ILE A 9 12.341 0.305 5.509 1.00 0.00 H new ATOM 0 HD12 ILE A 9 11.865 -0.692 4.113 1.00 0.00 H new ATOM 0 HD13 ILE A 9 13.257 -1.169 5.115 1.00 0.00 H new ATOM 162 N ALA A 10 15.022 -0.771 -0.348 1.00 0.00 N ATOM 163 CA ALA A 10 15.656 -1.588 -1.366 1.00 0.00 C ATOM 164 C ALA A 10 16.537 -0.719 -2.250 1.00 0.00 C ATOM 165 O ALA A 10 17.595 -1.149 -2.706 1.00 0.00 O ATOM 166 CB ALA A 10 14.591 -2.283 -2.207 1.00 0.00 C ATOM 0 H ALA A 10 14.046 -0.544 -0.536 1.00 0.00 H new ATOM 0 HA ALA A 10 16.276 -2.345 -0.885 1.00 0.00 H new ATOM 0 HB1 ALA A 10 15.072 -2.895 -2.970 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.978 -2.917 -1.566 1.00 0.00 H new ATOM 0 HB3 ALA A 10 13.961 -1.534 -2.687 1.00 0.00 H new ATOM 172 N GLU A 11 16.099 0.515 -2.470 1.00 0.00 N ATOM 173 CA GLU A 11 16.866 1.449 -3.280 1.00 0.00 C ATOM 174 C GLU A 11 18.029 1.988 -2.459 1.00 0.00 C ATOM 175 O GLU A 11 18.980 2.554 -2.998 1.00 0.00 O ATOM 176 CB GLU A 11 15.974 2.605 -3.738 1.00 0.00 C ATOM 177 CG GLU A 11 15.024 2.115 -4.832 1.00 0.00 C ATOM 178 CD GLU A 11 14.207 3.283 -5.375 1.00 0.00 C ATOM 179 OE1 GLU A 11 14.767 4.359 -5.510 1.00 0.00 O ATOM 180 OE2 GLU A 11 13.035 3.084 -5.647 1.00 0.00 O ATOM 0 H GLU A 11 15.224 0.888 -2.102 1.00 0.00 H new ATOM 0 HA GLU A 11 17.248 0.932 -4.160 1.00 0.00 H new ATOM 0 HB2 GLU A 11 15.404 2.995 -2.895 1.00 0.00 H new ATOM 0 HB3 GLU A 11 16.587 3.424 -4.114 1.00 0.00 H new ATOM 0 HG2 GLU A 11 15.593 1.652 -5.639 1.00 0.00 H new ATOM 0 HG3 GLU A 11 14.359 1.350 -4.432 1.00 0.00 H new ATOM 187 N SER A 12 17.941 1.796 -1.145 1.00 0.00 N ATOM 188 CA SER A 12 18.987 2.253 -0.240 1.00 0.00 C ATOM 189 C SER A 12 20.179 1.305 -0.295 1.00 0.00 C ATOM 190 O SER A 12 21.326 1.728 -0.149 1.00 0.00 O ATOM 191 CB SER A 12 18.451 2.322 1.190 1.00 0.00 C ATOM 192 OG SER A 12 19.543 2.376 2.098 1.00 0.00 O ATOM 0 H SER A 12 17.159 1.329 -0.687 1.00 0.00 H new ATOM 0 HA SER A 12 19.307 3.248 -0.551 1.00 0.00 H new ATOM 0 HB2 SER A 12 17.818 3.201 1.312 1.00 0.00 H new ATOM 0 HB3 SER A 12 17.831 1.451 1.401 1.00 0.00 H new ATOM 0 HG SER A 12 19.203 2.422 3.016 1.00 0.00 H new ATOM 198 N PHE A 13 19.901 0.021 -0.520 1.00 0.00 N ATOM 199 CA PHE A 13 20.963 -0.976 -0.608 1.00 0.00 C ATOM 200 C PHE A 13 20.802 -1.822 -1.863 1.00 0.00 C ATOM 201 O PHE A 13 21.467 -2.847 -2.017 1.00 0.00 O ATOM 202 CB PHE A 13 20.979 -1.875 0.639 1.00 0.00 C ATOM 203 CG PHE A 13 19.618 -2.502 0.913 1.00 0.00 C ATOM 204 CD1 PHE A 13 18.997 -3.329 -0.041 1.00 0.00 C ATOM 205 CD2 PHE A 13 18.995 -2.291 2.153 1.00 0.00 C ATOM 206 CE1 PHE A 13 17.769 -3.935 0.249 1.00 0.00 C ATOM 207 CE2 PHE A 13 17.765 -2.895 2.434 1.00 0.00 C ATOM 208 CZ PHE A 13 17.155 -3.719 1.485 1.00 0.00 C ATOM 0 H PHE A 13 18.958 -0.349 -0.643 1.00 0.00 H new ATOM 0 HA PHE A 13 21.915 -0.447 -0.662 1.00 0.00 H new ATOM 0 HB2 PHE A 13 21.720 -2.663 0.507 1.00 0.00 H new ATOM 0 HB3 PHE A 13 21.288 -1.288 1.504 1.00 0.00 H new ATOM 0 HD1 PHE A 13 19.468 -3.496 -0.998 1.00 0.00 H new ATOM 0 HD2 PHE A 13 19.467 -1.661 2.892 1.00 0.00 H new ATOM 0 HE1 PHE A 13 17.295 -4.571 -0.484 1.00 0.00 H new ATOM 0 HE2 PHE A 13 17.286 -2.724 3.387 1.00 0.00 H new ATOM 0 HZ PHE A 13 16.208 -4.189 1.707 1.00 0.00 H new HETATM 218 N NH2 A 14 19.951 -1.451 -2.779 1.00 0.00 N TER 221 NH2 A 14