USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 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+ 177:sc= 0.683 (180deg=0.607) USER MOD Single : A 7 LYS NZ :NH3+ 170:sc= -1.06 (180deg=-1.41) 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 3.657 6.181 -1.482 1.00 0.00 N ATOM 2 CA GLY A 1 2.904 5.413 -0.450 1.00 0.00 C ATOM 3 C GLY A 1 3.869 4.916 0.620 1.00 0.00 C ATOM 4 O GLY A 1 4.977 5.434 0.760 1.00 0.00 O ATOM 0 H1 GLY A 1 3.007 6.477 -2.238 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.085 7.022 -1.045 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.405 5.581 -1.884 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.138 6.044 0.001 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.391 4.570 -0.912 1.00 0.00 H new ATOM 10 N LEU A 2 3.440 3.908 1.375 1.00 0.00 N ATOM 11 CA LEU A 2 4.274 3.346 2.433 1.00 0.00 C ATOM 12 C LEU A 2 5.135 2.213 1.897 1.00 0.00 C ATOM 13 O LEU A 2 6.290 2.061 2.296 1.00 0.00 O ATOM 14 CB LEU A 2 3.395 2.826 3.570 1.00 0.00 C ATOM 15 CG LEU A 2 4.274 2.455 4.768 1.00 0.00 C ATOM 16 CD1 LEU A 2 4.993 3.704 5.300 1.00 0.00 C ATOM 17 CD2 LEU A 2 3.393 1.860 5.869 1.00 0.00 C ATOM 0 H LEU A 2 2.526 3.466 1.275 1.00 0.00 H new ATOM 0 HA LEU A 2 4.927 4.134 2.808 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.670 3.586 3.860 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.829 1.956 3.237 1.00 0.00 H new ATOM 0 HG LEU A 2 5.021 1.725 4.457 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.616 3.430 6.152 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.619 4.126 4.514 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.255 4.443 5.612 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.012 1.593 6.726 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.647 2.594 6.175 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.892 0.969 5.492 1.00 0.00 H new ATOM 29 N PHE A 3 4.577 1.419 0.991 1.00 0.00 N ATOM 30 CA PHE A 3 5.331 0.311 0.424 1.00 0.00 C ATOM 31 C PHE A 3 6.537 0.841 -0.342 1.00 0.00 C ATOM 32 O PHE A 3 7.541 0.148 -0.498 1.00 0.00 O ATOM 33 CB PHE A 3 4.455 -0.538 -0.501 1.00 0.00 C ATOM 34 CG PHE A 3 4.981 -1.958 -0.517 1.00 0.00 C ATOM 35 CD1 PHE A 3 4.839 -2.769 0.616 1.00 0.00 C ATOM 36 CD2 PHE A 3 5.611 -2.462 -1.663 1.00 0.00 C ATOM 37 CE1 PHE A 3 5.324 -4.082 0.603 1.00 0.00 C ATOM 38 CE2 PHE A 3 6.095 -3.776 -1.674 1.00 0.00 C ATOM 39 CZ PHE A 3 5.951 -4.586 -0.542 1.00 0.00 C ATOM 0 H PHE A 3 3.625 1.519 0.640 1.00 0.00 H new ATOM 0 HA PHE A 3 5.672 -0.322 1.243 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.421 -0.524 -0.157 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.461 -0.124 -1.509 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.355 -2.381 1.500 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.723 -1.837 -2.537 1.00 0.00 H new ATOM 0 HE1 PHE A 3 5.214 -4.706 1.477 1.00 0.00 H new ATOM 0 HE2 PHE A 3 6.580 -4.165 -2.557 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.324 -5.600 -0.552 1.00 0.00 H new ATOM 49 N ASP A 4 6.439 2.084 -0.804 1.00 0.00 N ATOM 50 CA ASP A 4 7.541 2.695 -1.530 1.00 0.00 C ATOM 51 C ASP A 4 8.780 2.690 -0.650 1.00 0.00 C ATOM 52 O ASP A 4 9.840 2.209 -1.045 1.00 0.00 O ATOM 53 CB ASP A 4 7.187 4.131 -1.922 1.00 0.00 C ATOM 54 CG ASP A 4 5.959 4.137 -2.826 1.00 0.00 C ATOM 55 OD1 ASP A 4 5.672 3.105 -3.411 1.00 0.00 O ATOM 56 OD2 ASP A 4 5.323 5.174 -2.922 1.00 0.00 O ATOM 0 H ASP A 4 5.618 2.679 -0.690 1.00 0.00 H new ATOM 0 HA ASP A 4 7.733 2.125 -2.439 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.993 4.724 -1.028 1.00 0.00 H new ATOM 0 HB3 ASP A 4 8.029 4.595 -2.436 1.00 0.00 H new ATOM 61 N ILE A 5 8.625 3.209 0.559 1.00 0.00 N ATOM 62 CA ILE A 5 9.704 3.249 1.510 1.00 0.00 C ATOM 63 C ILE A 5 10.268 1.842 1.716 1.00 0.00 C ATOM 64 O ILE A 5 11.481 1.641 1.729 1.00 0.00 O ATOM 65 CB ILE A 5 9.148 3.820 2.806 1.00 0.00 C ATOM 66 CG1 ILE A 5 8.921 5.318 2.619 1.00 0.00 C ATOM 67 CG2 ILE A 5 10.132 3.585 3.940 1.00 0.00 C ATOM 68 CD1 ILE A 5 8.102 5.855 3.786 1.00 0.00 C ATOM 0 H ILE A 5 7.750 3.609 0.898 1.00 0.00 H new ATOM 0 HA ILE A 5 10.522 3.876 1.154 1.00 0.00 H new ATOM 0 HB ILE A 5 8.207 3.329 3.054 1.00 0.00 H new ATOM 0 HG12 ILE A 5 9.877 5.838 2.562 1.00 0.00 H new ATOM 0 HG13 ILE A 5 8.401 5.504 1.679 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.727 3.997 4.864 1.00 0.00 H new ATOM 0 HG22 ILE A 5 10.298 2.515 4.062 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.078 4.075 3.709 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.939 6.925 3.654 1.00 0.00 H new ATOM 0 HD12 ILE A 5 7.140 5.343 3.822 1.00 0.00 H new ATOM 0 HD13 ILE A 5 8.640 5.682 4.718 1.00 0.00 H new ATOM 80 N ILE A 6 9.371 0.871 1.848 1.00 0.00 N ATOM 81 CA ILE A 6 9.755 -0.515 2.019 1.00 0.00 C ATOM 82 C ILE A 6 10.565 -0.981 0.818 1.00 0.00 C ATOM 83 O ILE A 6 11.450 -1.828 0.933 1.00 0.00 O ATOM 84 CB ILE A 6 8.477 -1.331 2.138 1.00 0.00 C ATOM 85 CG1 ILE A 6 7.996 -1.305 3.588 1.00 0.00 C ATOM 86 CG2 ILE A 6 8.720 -2.767 1.691 1.00 0.00 C ATOM 87 CD1 ILE A 6 6.506 -1.622 3.629 1.00 0.00 C ATOM 0 H ILE A 6 8.363 1.027 1.839 1.00 0.00 H new ATOM 0 HA ILE A 6 10.371 -0.638 2.910 1.00 0.00 H new ATOM 0 HB ILE A 6 7.713 -0.897 1.494 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.551 -2.032 4.181 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.184 -0.326 4.028 1.00 0.00 H new ATOM 0 HG21 ILE A 6 7.796 -3.338 1.782 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.050 -2.774 0.652 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.489 -3.218 2.318 1.00 0.00 H new ATOM 0 HD11 ILE A 6 6.159 -1.605 4.662 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.960 -0.878 3.050 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.333 -2.611 3.205 1.00 0.00 H new ATOM 99 N LYS A 7 10.259 -0.400 -0.330 1.00 0.00 N ATOM 100 CA LYS A 7 10.965 -0.732 -1.556 1.00 0.00 C ATOM 101 C LYS A 7 12.294 -0.006 -1.549 1.00 0.00 C ATOM 102 O LYS A 7 13.275 -0.460 -2.137 1.00 0.00 O ATOM 103 CB LYS A 7 10.138 -0.320 -2.779 1.00 0.00 C ATOM 104 CG LYS A 7 8.887 -1.205 -2.876 1.00 0.00 C ATOM 105 CD LYS A 7 9.216 -2.498 -3.639 1.00 0.00 C ATOM 106 CE LYS A 7 8.878 -2.325 -5.122 1.00 0.00 C ATOM 107 NZ LYS A 7 9.701 -1.222 -5.695 1.00 0.00 N ATOM 0 H LYS A 7 9.528 0.303 -0.439 1.00 0.00 H new ATOM 0 HA LYS A 7 11.128 -1.808 -1.612 1.00 0.00 H new ATOM 0 HB2 LYS A 7 9.849 0.728 -2.699 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.736 -0.418 -3.685 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.523 -1.445 -1.877 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.088 -0.666 -3.385 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.272 -2.741 -3.523 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.650 -3.331 -3.222 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.070 -3.253 -5.660 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.818 -2.101 -5.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.599 -1.215 -6.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.379 -0.312 -5.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.700 -1.369 -5.447 1.00 0.00 H new ATOM 121 N LYS A 8 12.320 1.114 -0.836 1.00 0.00 N ATOM 122 CA LYS A 8 13.537 1.890 -0.702 1.00 0.00 C ATOM 123 C LYS A 8 14.431 1.199 0.302 1.00 0.00 C ATOM 124 O LYS A 8 15.653 1.174 0.159 1.00 0.00 O ATOM 125 CB LYS A 8 13.220 3.307 -0.235 1.00 0.00 C ATOM 126 CG LYS A 8 12.355 4.011 -1.286 1.00 0.00 C ATOM 127 CD LYS A 8 12.732 5.485 -1.332 1.00 0.00 C ATOM 128 CE LYS A 8 11.853 6.212 -2.351 1.00 0.00 C ATOM 129 NZ LYS A 8 12.297 7.629 -2.468 1.00 0.00 N ATOM 0 H LYS A 8 11.513 1.500 -0.345 1.00 0.00 H new ATOM 0 HA LYS A 8 14.038 1.960 -1.667 1.00 0.00 H new ATOM 0 HB2 LYS A 8 12.697 3.278 0.721 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.143 3.864 -0.076 1.00 0.00 H new ATOM 0 HG2 LYS A 8 12.504 3.554 -2.264 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.299 3.900 -1.040 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.608 5.933 -0.346 1.00 0.00 H new ATOM 0 HD3 LYS A 8 13.783 5.593 -1.601 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.917 5.718 -3.321 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.809 6.171 -2.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.700 8.124 -3.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.214 8.096 -1.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 13.288 7.657 -2.782 1.00 0.00 H new ATOM 143 N ILE A 9 13.798 0.596 1.298 1.00 0.00 N ATOM 144 CA ILE A 9 14.508 -0.142 2.298 1.00 0.00 C ATOM 145 C ILE A 9 15.232 -1.282 1.621 1.00 0.00 C ATOM 146 O ILE A 9 16.275 -1.752 2.075 1.00 0.00 O ATOM 147 CB ILE A 9 13.483 -0.675 3.271 1.00 0.00 C ATOM 148 CG1 ILE A 9 13.044 0.458 4.186 1.00 0.00 C ATOM 149 CG2 ILE A 9 14.086 -1.802 4.079 1.00 0.00 C ATOM 150 CD1 ILE A 9 11.842 0.010 5.007 1.00 0.00 C ATOM 0 H ILE A 9 12.786 0.612 1.424 1.00 0.00 H new ATOM 0 HA ILE A 9 15.235 0.477 2.824 1.00 0.00 H new ATOM 0 HB ILE A 9 12.618 -1.061 2.732 1.00 0.00 H new ATOM 0 HG12 ILE A 9 13.863 0.745 4.846 1.00 0.00 H new ATOM 0 HG13 ILE A 9 12.787 1.338 3.596 1.00 0.00 H new ATOM 0 HG21 ILE A 9 13.344 -2.184 4.780 1.00 0.00 H new ATOM 0 HG22 ILE A 9 14.399 -2.603 3.409 1.00 0.00 H new ATOM 0 HG23 ILE A 9 14.950 -1.432 4.631 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.527 0.821 5.663 1.00 0.00 H new ATOM 0 HD12 ILE A 9 11.023 -0.255 4.338 1.00 0.00 H new ATOM 0 HD13 ILE A 9 12.115 -0.857 5.608 1.00 0.00 H new ATOM 162 N ALA A 10 14.649 -1.705 0.516 1.00 0.00 N ATOM 163 CA ALA A 10 15.209 -2.787 -0.273 1.00 0.00 C ATOM 164 C ALA A 10 16.392 -2.280 -1.082 1.00 0.00 C ATOM 165 O ALA A 10 17.398 -2.971 -1.232 1.00 0.00 O ATOM 166 CB ALA A 10 14.143 -3.354 -1.203 1.00 0.00 C ATOM 0 H ALA A 10 13.784 -1.314 0.142 1.00 0.00 H new ATOM 0 HA ALA A 10 15.552 -3.576 0.396 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.569 -4.166 -1.793 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.309 -3.733 -0.612 1.00 0.00 H new ATOM 0 HB3 ALA A 10 13.787 -2.569 -1.870 1.00 0.00 H new ATOM 172 N GLU A 11 16.271 -1.056 -1.582 1.00 0.00 N ATOM 173 CA GLU A 11 17.346 -0.452 -2.353 1.00 0.00 C ATOM 174 C GLU A 11 18.468 -0.039 -1.411 1.00 0.00 C ATOM 175 O GLU A 11 19.594 0.219 -1.836 1.00 0.00 O ATOM 176 CB GLU A 11 16.830 0.772 -3.113 1.00 0.00 C ATOM 177 CG GLU A 11 15.993 0.315 -4.310 1.00 0.00 C ATOM 178 CD GLU A 11 16.903 -0.234 -5.403 1.00 0.00 C ATOM 179 OE1 GLU A 11 17.408 0.559 -6.180 1.00 0.00 O ATOM 180 OE2 GLU A 11 17.082 -1.440 -5.447 1.00 0.00 O ATOM 0 H GLU A 11 15.446 -0.468 -1.468 1.00 0.00 H new ATOM 0 HA GLU A 11 17.721 -1.177 -3.075 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.228 1.396 -2.452 1.00 0.00 H new ATOM 0 HB3 GLU A 11 17.667 1.382 -3.453 1.00 0.00 H new ATOM 0 HG2 GLU A 11 15.284 -0.451 -3.997 1.00 0.00 H new ATOM 0 HG3 GLU A 11 15.410 1.151 -4.697 1.00 0.00 H new ATOM 187 N SER A 12 18.144 0.012 -0.122 1.00 0.00 N ATOM 188 CA SER A 12 19.120 0.383 0.891 1.00 0.00 C ATOM 189 C SER A 12 20.064 -0.781 1.163 1.00 0.00 C ATOM 190 O SER A 12 21.243 -0.580 1.455 1.00 0.00 O ATOM 191 CB SER A 12 18.409 0.780 2.184 1.00 0.00 C ATOM 192 OG SER A 12 19.342 1.391 3.065 1.00 0.00 O ATOM 0 H SER A 12 17.215 -0.199 0.242 1.00 0.00 H new ATOM 0 HA SER A 12 19.697 1.232 0.524 1.00 0.00 H new ATOM 0 HB2 SER A 12 17.592 1.468 1.967 1.00 0.00 H new ATOM 0 HB3 SER A 12 17.969 -0.099 2.655 1.00 0.00 H new ATOM 0 HG SER A 12 18.888 1.648 3.895 1.00 0.00 H new ATOM 198 N PHE A 13 19.541 -2.002 1.053 1.00 0.00 N ATOM 199 CA PHE A 13 20.354 -3.193 1.277 1.00 0.00 C ATOM 200 C PHE A 13 20.188 -4.179 0.129 1.00 0.00 C ATOM 201 O PHE A 13 20.604 -5.333 0.231 1.00 0.00 O ATOM 202 CB PHE A 13 19.992 -3.865 2.611 1.00 0.00 C ATOM 203 CG PHE A 13 18.499 -4.145 2.727 1.00 0.00 C ATOM 204 CD1 PHE A 13 17.841 -4.965 1.793 1.00 0.00 C ATOM 205 CD2 PHE A 13 17.778 -3.615 3.809 1.00 0.00 C ATOM 206 CE1 PHE A 13 16.479 -5.249 1.946 1.00 0.00 C ATOM 207 CE2 PHE A 13 16.416 -3.898 3.952 1.00 0.00 C ATOM 208 CZ PHE A 13 15.768 -4.717 3.024 1.00 0.00 C ATOM 0 H PHE A 13 18.568 -2.190 0.813 1.00 0.00 H new ATOM 0 HA PHE A 13 21.398 -2.882 1.323 1.00 0.00 H new ATOM 0 HB2 PHE A 13 20.544 -4.800 2.707 1.00 0.00 H new ATOM 0 HB3 PHE A 13 20.305 -3.224 3.435 1.00 0.00 H new ATOM 0 HD1 PHE A 13 18.387 -5.376 0.957 1.00 0.00 H new ATOM 0 HD2 PHE A 13 18.277 -2.987 4.533 1.00 0.00 H new ATOM 0 HE1 PHE A 13 15.977 -5.881 1.229 1.00 0.00 H new ATOM 0 HE2 PHE A 13 15.864 -3.482 4.782 1.00 0.00 H new ATOM 0 HZ PHE A 13 14.717 -4.939 3.140 1.00 0.00 H new HETATM 218 N NH2 A 14 19.598 -3.791 -0.966 1.00 0.00 N TER 221 NH2 A 14