USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 hydrogens (0 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 7 LYS NZ :NH3+ -164:sc=-0.00463 (180deg=-0.137) USER MOD Single : A 8 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.125) USER MOD Single : A 11 SER OG : rot 93:sc= 0.115 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 2.659 2.308 1.495 1.00 0.00 N ATOM 11 CA LEU A 2 3.762 2.936 2.214 1.00 0.00 C ATOM 12 C LEU A 2 4.975 2.019 2.238 1.00 0.00 C ATOM 13 O LEU A 2 6.082 2.431 1.893 1.00 0.00 O ATOM 14 CB LEU A 2 3.328 3.265 3.648 1.00 0.00 C ATOM 15 CG LEU A 2 4.539 3.738 4.474 1.00 0.00 C ATOM 16 CD1 LEU A 2 4.126 4.911 5.367 1.00 0.00 C ATOM 17 CD2 LEU A 2 5.048 2.593 5.360 1.00 0.00 C ATOM 0 HA LEU A 2 4.034 3.857 1.699 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.562 4.040 3.635 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.883 2.385 4.112 1.00 0.00 H new ATOM 0 HG LEU A 2 5.330 4.051 3.792 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.984 5.244 5.950 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.768 5.733 4.746 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.331 4.593 6.041 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.904 2.936 5.941 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.254 2.276 6.036 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.347 1.753 4.733 1.00 0.00 H new ATOM 29 N PHE A 3 4.764 0.778 2.649 1.00 0.00 N ATOM 30 CA PHE A 3 5.858 -0.179 2.710 1.00 0.00 C ATOM 31 C PHE A 3 6.522 -0.301 1.344 1.00 0.00 C ATOM 32 O PHE A 3 7.692 -0.671 1.244 1.00 0.00 O ATOM 33 CB PHE A 3 5.347 -1.546 3.186 1.00 0.00 C ATOM 34 CG PHE A 3 5.854 -1.803 4.586 1.00 0.00 C ATOM 35 CD1 PHE A 3 7.135 -2.333 4.778 1.00 0.00 C ATOM 36 CD2 PHE A 3 5.050 -1.498 5.689 1.00 0.00 C ATOM 37 CE1 PHE A 3 7.612 -2.560 6.073 1.00 0.00 C ATOM 38 CE2 PHE A 3 5.527 -1.723 6.986 1.00 0.00 C ATOM 39 CZ PHE A 3 6.808 -2.255 7.178 1.00 0.00 C ATOM 0 H PHE A 3 3.858 0.413 2.942 1.00 0.00 H new ATOM 0 HA PHE A 3 6.598 0.178 3.426 1.00 0.00 H new ATOM 0 HB2 PHE A 3 4.257 -1.566 3.171 1.00 0.00 H new ATOM 0 HB3 PHE A 3 5.690 -2.331 2.512 1.00 0.00 H new ATOM 0 HD1 PHE A 3 7.756 -2.567 3.926 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.062 -1.089 5.540 1.00 0.00 H new ATOM 0 HE1 PHE A 3 8.600 -2.970 6.221 1.00 0.00 H new ATOM 0 HE2 PHE A 3 4.907 -1.486 7.838 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.176 -2.430 8.178 1.00 0.00 H new ATOM 49 N ASP A 4 5.776 0.033 0.296 1.00 0.00 N ATOM 50 CA ASP A 4 6.323 -0.024 -1.051 1.00 0.00 C ATOM 51 C ASP A 4 7.567 0.848 -1.121 1.00 0.00 C ATOM 52 O ASP A 4 8.571 0.475 -1.728 1.00 0.00 O ATOM 53 CB ASP A 4 5.287 0.464 -2.065 1.00 0.00 C ATOM 54 CG ASP A 4 4.185 -0.577 -2.228 1.00 0.00 C ATOM 55 OD1 ASP A 4 3.887 -1.252 -1.257 1.00 0.00 O ATOM 56 OD2 ASP A 4 3.656 -0.685 -3.322 1.00 0.00 O ATOM 0 H ASP A 4 4.805 0.341 0.353 1.00 0.00 H new ATOM 0 HA ASP A 4 6.583 -1.055 -1.291 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.859 1.410 -1.733 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.767 0.651 -3.026 1.00 0.00 H new ATOM 61 N ILE A 5 7.493 2.007 -0.475 1.00 0.00 N ATOM 62 CA ILE A 5 8.602 2.927 -0.437 1.00 0.00 C ATOM 63 C ILE A 5 9.712 2.358 0.443 1.00 0.00 C ATOM 64 O ILE A 5 10.892 2.646 0.241 1.00 0.00 O ATOM 65 CB ILE A 5 8.101 4.253 0.129 1.00 0.00 C ATOM 66 CG1 ILE A 5 7.276 4.980 -0.936 1.00 0.00 C ATOM 67 CG2 ILE A 5 9.283 5.115 0.537 1.00 0.00 C ATOM 68 CD1 ILE A 5 6.026 4.160 -1.273 1.00 0.00 C ATOM 0 H ILE A 5 6.666 2.325 0.030 1.00 0.00 H new ATOM 0 HA ILE A 5 9.005 3.082 -1.438 1.00 0.00 H new ATOM 0 HB ILE A 5 7.479 4.063 1.004 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.988 5.967 -0.575 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.876 5.131 -1.833 1.00 0.00 H new ATOM 0 HG21 ILE A 5 8.921 6.061 0.941 1.00 0.00 H new ATOM 0 HG22 ILE A 5 9.867 4.596 1.297 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.910 5.308 -0.333 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.442 4.682 -2.031 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.324 3.183 -1.653 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.422 4.032 -0.375 1.00 0.00 H new ATOM 80 N VAL A 6 9.318 1.540 1.415 1.00 0.00 N ATOM 81 CA VAL A 6 10.276 0.919 2.322 1.00 0.00 C ATOM 82 C VAL A 6 10.995 -0.228 1.623 1.00 0.00 C ATOM 83 O VAL A 6 12.195 -0.429 1.807 1.00 0.00 O ATOM 84 CB VAL A 6 9.552 0.385 3.561 1.00 0.00 C ATOM 85 CG1 VAL A 6 10.572 -0.182 4.549 1.00 0.00 C ATOM 86 CG2 VAL A 6 8.774 1.521 4.230 1.00 0.00 C ATOM 0 H VAL A 6 8.345 1.293 1.594 1.00 0.00 H new ATOM 0 HA VAL A 6 11.007 1.669 2.624 1.00 0.00 H new ATOM 0 HB VAL A 6 8.861 -0.403 3.261 1.00 0.00 H new ATOM 0 HG11 VAL A 6 10.054 -0.561 5.430 1.00 0.00 H new ATOM 0 HG12 VAL A 6 11.125 -0.994 4.076 1.00 0.00 H new ATOM 0 HG13 VAL A 6 11.266 0.604 4.847 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.259 1.139 5.112 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.465 2.310 4.526 1.00 0.00 H new ATOM 0 HG23 VAL A 6 8.043 1.924 3.529 1.00 0.00 H new ATOM 96 N LYS A 7 10.247 -0.974 0.818 1.00 0.00 N ATOM 97 CA LYS A 7 10.814 -2.100 0.087 1.00 0.00 C ATOM 98 C LYS A 7 11.728 -1.605 -1.027 1.00 0.00 C ATOM 99 O LYS A 7 12.765 -2.205 -1.306 1.00 0.00 O ATOM 100 CB LYS A 7 9.690 -2.952 -0.508 1.00 0.00 C ATOM 101 CG LYS A 7 9.013 -3.755 0.605 1.00 0.00 C ATOM 102 CD LYS A 7 7.671 -4.292 0.105 1.00 0.00 C ATOM 103 CE LYS A 7 7.120 -5.307 1.109 1.00 0.00 C ATOM 104 NZ LYS A 7 7.854 -6.596 0.965 1.00 0.00 N ATOM 0 H LYS A 7 9.252 -0.820 0.656 1.00 0.00 H new ATOM 0 HA LYS A 7 11.400 -2.705 0.779 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.960 -2.314 -1.006 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.092 -3.626 -1.264 1.00 0.00 H new ATOM 0 HG2 LYS A 7 9.654 -4.580 0.914 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.861 -3.125 1.481 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.965 -3.472 -0.024 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.796 -4.761 -0.871 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.228 -4.926 2.124 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.055 -5.462 0.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.320 -7.354 1.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.961 -6.824 -0.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.794 -6.511 1.402 1.00 0.00 H new ATOM 118 N LYS A 8 11.340 -0.502 -1.656 1.00 0.00 N ATOM 119 CA LYS A 8 12.139 0.068 -2.733 1.00 0.00 C ATOM 120 C LYS A 8 13.443 0.628 -2.177 1.00 0.00 C ATOM 121 O LYS A 8 14.419 0.802 -2.906 1.00 0.00 O ATOM 122 CB LYS A 8 11.356 1.179 -3.435 1.00 0.00 C ATOM 123 CG LYS A 8 12.082 1.581 -4.724 1.00 0.00 C ATOM 124 CD LYS A 8 11.202 2.534 -5.546 1.00 0.00 C ATOM 125 CE LYS A 8 11.396 3.972 -5.058 1.00 0.00 C ATOM 126 NZ LYS A 8 12.687 4.504 -5.581 1.00 0.00 N ATOM 0 H LYS A 8 10.485 0.011 -1.441 1.00 0.00 H new ATOM 0 HA LYS A 8 12.368 -0.717 -3.454 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.347 0.838 -3.665 1.00 0.00 H new ATOM 0 HB3 LYS A 8 11.258 2.042 -2.776 1.00 0.00 H new ATOM 0 HG2 LYS A 8 13.029 2.064 -4.483 1.00 0.00 H new ATOM 0 HG3 LYS A 8 12.318 0.693 -5.311 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.460 2.461 -6.603 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.155 2.247 -5.453 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.569 4.597 -5.396 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.393 4.001 -3.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.685 5.542 -5.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.473 4.125 -5.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.804 4.217 -6.574 1.00 0.00 H new ATOM 140 N LEU A 9 13.450 0.904 -0.876 1.00 0.00 N ATOM 141 CA LEU A 9 14.619 1.434 -0.217 1.00 0.00 C ATOM 142 C LEU A 9 15.565 0.299 0.161 1.00 0.00 C ATOM 143 O LEU A 9 16.719 0.271 -0.266 1.00 0.00 O ATOM 144 CB LEU A 9 14.172 2.197 1.031 1.00 0.00 C ATOM 145 CG LEU A 9 15.395 2.610 1.838 1.00 0.00 C ATOM 146 CD1 LEU A 9 16.031 3.860 1.222 1.00 0.00 C ATOM 147 CD2 LEU A 9 14.983 2.905 3.282 1.00 0.00 C ATOM 0 H LEU A 9 12.648 0.765 -0.261 1.00 0.00 H new ATOM 0 HA LEU A 9 15.151 2.110 -0.887 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.597 3.078 0.745 1.00 0.00 H new ATOM 0 HB3 LEU A 9 13.517 1.572 1.638 1.00 0.00 H new ATOM 0 HG LEU A 9 16.120 1.796 1.825 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.905 4.149 1.806 1.00 0.00 H new ATOM 0 HD12 LEU A 9 16.333 3.647 0.197 1.00 0.00 H new ATOM 0 HD13 LEU A 9 15.308 4.675 1.225 1.00 0.00 H new ATOM 0 HD21 LEU A 9 15.860 3.200 3.858 1.00 0.00 H new ATOM 0 HD22 LEU A 9 14.252 3.714 3.294 1.00 0.00 H new ATOM 0 HD23 LEU A 9 14.543 2.011 3.725 1.00 0.00 H new ATOM 159 N VAL A 10 15.068 -0.636 0.964 1.00 0.00 N ATOM 160 CA VAL A 10 15.884 -1.767 1.389 1.00 0.00 C ATOM 161 C VAL A 10 16.567 -2.392 0.197 1.00 0.00 C ATOM 162 O VAL A 10 17.789 -2.529 0.148 1.00 0.00 O ATOM 163 CB VAL A 10 15.007 -2.825 2.089 1.00 0.00 C ATOM 164 CG1 VAL A 10 14.480 -3.886 1.104 1.00 0.00 C ATOM 165 CG2 VAL A 10 15.833 -3.527 3.166 1.00 0.00 C ATOM 0 H VAL A 10 14.116 -0.634 1.330 1.00 0.00 H new ATOM 0 HA VAL A 10 16.638 -1.405 2.089 1.00 0.00 H new ATOM 0 HB VAL A 10 14.150 -2.309 2.523 1.00 0.00 H new ATOM 0 HG11 VAL A 10 13.868 -4.610 1.642 1.00 0.00 H new ATOM 0 HG12 VAL A 10 13.878 -3.402 0.335 1.00 0.00 H new ATOM 0 HG13 VAL A 10 15.321 -4.398 0.637 1.00 0.00 H new ATOM 0 HG21 VAL A 10 15.219 -4.276 3.665 1.00 0.00 H new ATOM 0 HG22 VAL A 10 16.694 -4.011 2.706 1.00 0.00 H new ATOM 0 HG23 VAL A 10 16.176 -2.794 3.897 1.00 0.00 H new ATOM 175 N SER A 11 15.745 -2.798 -0.741 1.00 0.00 N ATOM 176 CA SER A 11 16.233 -3.454 -1.932 1.00 0.00 C ATOM 177 C SER A 11 17.376 -2.661 -2.556 1.00 0.00 C ATOM 178 O SER A 11 18.309 -3.235 -3.117 1.00 0.00 O ATOM 179 CB SER A 11 15.102 -3.619 -2.947 1.00 0.00 C ATOM 180 OG SER A 11 14.200 -4.616 -2.486 1.00 0.00 O ATOM 0 H SER A 11 14.732 -2.686 -0.703 1.00 0.00 H new ATOM 0 HA SER A 11 16.606 -4.438 -1.649 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.578 -2.673 -3.082 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.508 -3.900 -3.919 1.00 0.00 H new ATOM 0 HG SER A 11 13.477 -4.193 -1.978 1.00 0.00 H new ATOM 186 N ASP A 12 17.297 -1.337 -2.454 1.00 0.00 N ATOM 187 CA ASP A 12 18.332 -0.475 -3.013 1.00 0.00 C ATOM 188 C ASP A 12 19.545 -0.425 -2.092 1.00 0.00 C ATOM 189 O ASP A 12 20.655 -0.779 -2.489 1.00 0.00 O ATOM 190 CB ASP A 12 17.782 0.939 -3.215 1.00 0.00 C ATOM 191 CG ASP A 12 16.808 0.957 -4.389 1.00 0.00 C ATOM 192 OD1 ASP A 12 16.078 -0.008 -4.542 1.00 0.00 O ATOM 193 OD2 ASP A 12 16.807 1.936 -5.117 1.00 0.00 O ATOM 0 H ASP A 12 16.534 -0.842 -1.993 1.00 0.00 H new ATOM 0 HA ASP A 12 18.639 -0.886 -3.975 1.00 0.00 H new ATOM 0 HB2 ASP A 12 17.278 1.275 -2.309 1.00 0.00 H new ATOM 0 HB3 ASP A 12 18.601 1.634 -3.401 1.00 0.00 H new