USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 128 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 Set 1.1: A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 11 SER OG : rot 180:sc= -0.318 USER MOD Single : A 1 ILE N :NH3+ -139:sc= -0.34 (180deg=-2.16) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 8.064 -1.579 0.236 1.00 0.00 N ATOM 2 CA ILE A 1 8.159 -0.246 0.899 1.00 0.00 C ATOM 3 C ILE A 1 7.615 0.845 -0.027 1.00 0.00 C ATOM 4 O ILE A 1 6.604 1.459 0.248 1.00 0.00 O ATOM 5 CB ILE A 1 9.650 -0.037 1.158 1.00 0.00 C ATOM 6 CG1 ILE A 1 10.154 -1.111 2.125 1.00 0.00 C ATOM 7 CG2 ILE A 1 9.875 1.345 1.772 1.00 0.00 C ATOM 8 CD1 ILE A 1 9.343 -1.053 3.420 1.00 0.00 C ATOM 0 H1 ILE A 1 7.752 -2.290 0.928 1.00 0.00 H new ATOM 0 H2 ILE A 1 7.378 -1.531 -0.544 1.00 0.00 H new ATOM 0 H3 ILE A 1 8.996 -1.847 -0.139 1.00 0.00 H new ATOM 0 HA ILE A 1 7.576 -0.200 1.819 1.00 0.00 H new ATOM 0 HB ILE A 1 10.194 -0.108 0.216 1.00 0.00 H new ATOM 0 HG12 ILE A 1 10.062 -2.097 1.670 1.00 0.00 H new ATOM 0 HG13 ILE A 1 11.212 -0.956 2.339 1.00 0.00 H new ATOM 0 HG21 ILE A 1 10.939 1.492 1.956 1.00 0.00 H new ATOM 0 HG22 ILE A 1 9.516 2.111 1.085 1.00 0.00 H new ATOM 0 HG23 ILE A 1 9.330 1.418 2.713 1.00 0.00 H new ATOM 0 HD11 ILE A 1 9.702 -1.818 4.109 1.00 0.00 H new ATOM 0 HD12 ILE A 1 9.458 -0.070 3.877 1.00 0.00 H new ATOM 0 HD13 ILE A 1 8.290 -1.229 3.198 1.00 0.00 H new ATOM 22 N LEU A 2 8.279 1.090 -1.124 1.00 0.00 N ATOM 23 CA LEU A 2 7.800 2.141 -2.067 1.00 0.00 C ATOM 24 C LEU A 2 6.671 1.590 -2.943 1.00 0.00 C ATOM 25 O LEU A 2 6.211 2.238 -3.861 1.00 0.00 O ATOM 26 CB LEU A 2 9.019 2.491 -2.921 1.00 0.00 C ATOM 27 CG LEU A 2 10.189 2.868 -2.010 1.00 0.00 C ATOM 28 CD1 LEU A 2 11.508 2.621 -2.744 1.00 0.00 C ATOM 29 CD2 LEU A 2 10.085 4.347 -1.634 1.00 0.00 C ATOM 0 H LEU A 2 9.132 0.608 -1.408 1.00 0.00 H new ATOM 0 HA LEU A 2 7.402 3.013 -1.547 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.292 1.643 -3.549 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.783 3.319 -3.589 1.00 0.00 H new ATOM 0 HG LEU A 2 10.157 2.259 -1.107 1.00 0.00 H new ATOM 0 HD11 LEU A 2 12.341 2.890 -2.095 1.00 0.00 H new ATOM 0 HD12 LEU A 2 11.583 1.567 -3.013 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.541 3.230 -3.648 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.918 4.617 -0.985 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.117 4.955 -2.538 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.145 4.524 -1.111 1.00 0.00 H new ATOM 41 N GLY A 3 6.222 0.396 -2.665 1.00 0.00 N ATOM 42 CA GLY A 3 5.124 -0.196 -3.480 1.00 0.00 C ATOM 43 C GLY A 3 4.207 -1.022 -2.577 1.00 0.00 C ATOM 44 O GLY A 3 3.001 -1.008 -2.722 1.00 0.00 O ATOM 0 H GLY A 3 6.568 -0.195 -1.909 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.554 0.593 -3.970 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.540 -0.825 -4.267 1.00 0.00 H new ATOM 48 N LYS A 4 4.769 -1.742 -1.645 1.00 0.00 N ATOM 49 CA LYS A 4 3.927 -2.568 -0.733 1.00 0.00 C ATOM 50 C LYS A 4 3.200 -1.671 0.272 1.00 0.00 C ATOM 51 O LYS A 4 2.145 -2.008 0.772 1.00 0.00 O ATOM 52 CB LYS A 4 4.909 -3.494 -0.015 1.00 0.00 C ATOM 53 CG LYS A 4 5.378 -4.587 -0.977 1.00 0.00 C ATOM 54 CD LYS A 4 6.174 -5.641 -0.205 1.00 0.00 C ATOM 55 CE LYS A 4 7.639 -5.208 -0.113 1.00 0.00 C ATOM 56 NZ LYS A 4 8.353 -6.386 0.453 1.00 0.00 N ATOM 0 H LYS A 4 5.773 -1.794 -1.475 1.00 0.00 H new ATOM 0 HA LYS A 4 3.161 -3.127 -1.271 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.764 -2.923 0.348 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.432 -3.942 0.856 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.520 -5.049 -1.465 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.996 -4.153 -1.763 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.757 -5.767 0.794 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.100 -6.607 -0.705 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.034 -4.940 -1.093 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.753 -4.333 0.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.365 -6.166 0.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.960 -6.613 1.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.233 -7.202 -0.180 1.00 0.00 H new ATOM 70 N ILE A 5 3.755 -0.528 0.569 1.00 0.00 N ATOM 71 CA ILE A 5 3.094 0.392 1.538 1.00 0.00 C ATOM 72 C ILE A 5 1.813 0.960 0.928 1.00 0.00 C ATOM 73 O ILE A 5 0.751 0.899 1.514 1.00 0.00 O ATOM 74 CB ILE A 5 4.112 1.505 1.784 1.00 0.00 C ATOM 75 CG1 ILE A 5 5.249 0.972 2.660 1.00 0.00 C ATOM 76 CG2 ILE A 5 3.428 2.674 2.495 1.00 0.00 C ATOM 77 CD1 ILE A 5 6.200 2.117 3.014 1.00 0.00 C ATOM 0 H ILE A 5 4.637 -0.191 0.183 1.00 0.00 H new ATOM 0 HA ILE A 5 2.811 -0.111 2.463 1.00 0.00 H new ATOM 0 HB ILE A 5 4.516 1.845 0.830 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.844 0.527 3.569 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.790 0.185 2.134 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.154 3.468 2.671 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.618 3.054 1.873 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.024 2.334 3.449 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.010 1.738 3.638 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.615 2.542 2.100 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.654 2.888 3.557 1.00 0.00 H new ATOM 89 N TRP A 6 1.910 1.508 -0.248 1.00 0.00 N ATOM 90 CA TRP A 6 0.708 2.081 -0.912 1.00 0.00 C ATOM 91 C TRP A 6 -0.365 1.003 -1.084 1.00 0.00 C ATOM 92 O TRP A 6 -1.540 1.292 -1.187 1.00 0.00 O ATOM 93 CB TRP A 6 1.219 2.553 -2.270 1.00 0.00 C ATOM 94 CG TRP A 6 2.463 3.355 -2.073 1.00 0.00 C ATOM 95 CD1 TRP A 6 3.663 3.065 -2.619 1.00 0.00 C ATOM 96 CD2 TRP A 6 2.653 4.554 -1.273 1.00 0.00 C ATOM 97 NE1 TRP A 6 4.580 4.011 -2.206 1.00 0.00 N ATOM 98 CE2 TRP A 6 4.005 4.955 -1.378 1.00 0.00 C ATOM 99 CE3 TRP A 6 1.791 5.326 -0.478 1.00 0.00 C ATOM 100 CZ2 TRP A 6 4.486 6.084 -0.714 1.00 0.00 C ATOM 101 CZ3 TRP A 6 2.270 6.464 0.191 1.00 0.00 C ATOM 102 CH2 TRP A 6 3.615 6.843 0.073 1.00 0.00 C ATOM 0 H TRP A 6 2.776 1.585 -0.782 1.00 0.00 H new ATOM 0 HA TRP A 6 0.252 2.887 -0.337 1.00 0.00 H new ATOM 0 HB2 TRP A 6 1.422 1.697 -2.914 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.459 3.154 -2.769 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.872 2.230 -3.272 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.563 4.012 -2.479 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.753 5.043 -0.380 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 5.523 6.369 -0.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.598 7.051 0.800 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.977 7.720 0.589 1.00 0.00 H new ATOM 113 N LYS A 7 0.033 -0.240 -1.117 1.00 0.00 N ATOM 114 CA LYS A 7 -0.962 -1.337 -1.283 1.00 0.00 C ATOM 115 C LYS A 7 -1.851 -1.438 -0.042 1.00 0.00 C ATOM 116 O LYS A 7 -3.047 -1.630 -0.135 1.00 0.00 O ATOM 117 CB LYS A 7 -0.127 -2.607 -1.449 1.00 0.00 C ATOM 118 CG LYS A 7 -0.942 -3.660 -2.201 1.00 0.00 C ATOM 119 CD LYS A 7 -1.467 -4.702 -1.211 1.00 0.00 C ATOM 120 CE LYS A 7 -2.712 -5.375 -1.791 1.00 0.00 C ATOM 121 NZ LYS A 7 -2.570 -6.815 -1.437 1.00 0.00 N ATOM 0 H LYS A 7 1.004 -0.543 -1.036 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.623 -1.169 -2.133 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.790 -2.383 -1.995 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.169 -2.990 -0.473 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.774 -3.187 -2.723 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.323 -4.142 -2.958 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.698 -5.448 -1.010 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.707 -4.227 -0.260 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.623 -4.952 -1.368 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.769 -5.237 -2.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.388 -7.344 -1.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.698 -7.192 -1.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.526 -6.916 -0.403 1.00 0.00 H new ATOM 135 N GLY A 8 -1.273 -1.308 1.117 1.00 0.00 N ATOM 136 CA GLY A 8 -2.078 -1.395 2.368 1.00 0.00 C ATOM 137 C GLY A 8 -3.228 -0.388 2.309 1.00 0.00 C ATOM 138 O GLY A 8 -4.258 -0.571 2.928 1.00 0.00 O ATOM 0 H GLY A 8 -0.276 -1.145 1.254 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.471 -2.404 2.490 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.447 -1.192 3.233 1.00 0.00 H new ATOM 142 N ILE A 9 -3.063 0.675 1.570 1.00 0.00 N ATOM 143 CA ILE A 9 -4.150 1.693 1.475 1.00 0.00 C ATOM 144 C ILE A 9 -5.271 1.190 0.564 1.00 0.00 C ATOM 145 O ILE A 9 -6.429 1.181 0.932 1.00 0.00 O ATOM 146 CB ILE A 9 -3.482 2.930 0.874 1.00 0.00 C ATOM 147 CG1 ILE A 9 -2.593 3.592 1.929 1.00 0.00 C ATOM 148 CG2 ILE A 9 -4.556 3.921 0.420 1.00 0.00 C ATOM 149 CD1 ILE A 9 -3.468 4.179 3.038 1.00 0.00 C ATOM 0 H ILE A 9 -2.224 0.883 1.028 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.603 1.904 2.444 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.875 2.635 0.018 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.900 2.861 2.346 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.991 4.377 1.472 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.080 4.803 -0.008 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.191 3.451 -0.331 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.164 4.216 1.275 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.835 4.651 3.790 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.143 4.922 2.614 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.050 3.383 3.502 1.00 0.00 H new ATOM 161 N LYS A 10 -4.934 0.773 -0.622 1.00 0.00 N ATOM 162 CA LYS A 10 -5.977 0.271 -1.562 1.00 0.00 C ATOM 163 C LYS A 10 -6.448 -1.123 -1.139 1.00 0.00 C ATOM 164 O LYS A 10 -7.523 -1.560 -1.499 1.00 0.00 O ATOM 165 CB LYS A 10 -5.288 0.214 -2.925 1.00 0.00 C ATOM 166 CG LYS A 10 -4.108 -0.756 -2.861 1.00 0.00 C ATOM 167 CD LYS A 10 -3.712 -1.172 -4.279 1.00 0.00 C ATOM 168 CE LYS A 10 -2.460 -0.402 -4.707 1.00 0.00 C ATOM 169 NZ LYS A 10 -2.092 -0.974 -6.032 1.00 0.00 N ATOM 0 H LYS A 10 -3.980 0.757 -0.984 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.859 0.911 -1.578 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.996 -0.108 -3.689 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.941 1.207 -3.210 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.263 -0.285 -2.359 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.377 -1.635 -2.275 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.522 -2.245 -4.315 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.530 -0.970 -4.970 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.659 0.667 -4.780 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.653 -0.527 -3.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.241 -0.497 -6.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.901 -1.991 -5.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.876 -0.834 -6.700 1.00 0.00 H new ATOM 183 N SER A 11 -5.654 -1.824 -0.378 1.00 0.00 N ATOM 184 CA SER A 11 -6.061 -3.188 0.066 1.00 0.00 C ATOM 185 C SER A 11 -7.141 -3.092 1.146 1.00 0.00 C ATOM 186 O SER A 11 -7.919 -4.004 1.344 1.00 0.00 O ATOM 187 CB SER A 11 -4.790 -3.818 0.633 1.00 0.00 C ATOM 188 OG SER A 11 -4.913 -5.234 0.602 1.00 0.00 O ATOM 0 H SER A 11 -4.742 -1.512 -0.044 1.00 0.00 H new ATOM 0 HA SER A 11 -6.479 -3.779 -0.749 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.924 -3.504 0.051 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.627 -3.478 1.656 1.00 0.00 H new ATOM 0 HG SER A 11 -4.098 -5.641 0.964 1.00 0.00 H new ATOM 194 N LEU A 12 -7.196 -1.992 1.847 1.00 0.00 N ATOM 195 CA LEU A 12 -8.226 -1.837 2.913 1.00 0.00 C ATOM 196 C LEU A 12 -9.542 -1.339 2.308 1.00 0.00 C ATOM 197 O LEU A 12 -10.615 -1.686 2.760 1.00 0.00 O ATOM 198 CB LEU A 12 -7.650 -0.795 3.873 1.00 0.00 C ATOM 199 CG LEU A 12 -8.177 -1.054 5.285 1.00 0.00 C ATOM 200 CD1 LEU A 12 -7.040 -0.887 6.294 1.00 0.00 C ATOM 201 CD2 LEU A 12 -9.291 -0.054 5.604 1.00 0.00 C ATOM 0 H LEU A 12 -6.572 -1.194 1.727 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.444 -2.779 3.417 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.561 -0.841 3.866 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.928 0.207 3.548 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.569 -2.069 5.345 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.416 -1.072 7.300 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.245 -1.598 6.068 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.647 0.128 6.234 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.668 -0.238 6.610 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.897 0.961 5.543 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.102 -0.172 4.886 1.00 0.00 H new ATOM 213 N PHE A 13 -9.467 -0.529 1.288 1.00 0.00 N ATOM 214 CA PHE A 13 -10.713 -0.011 0.654 1.00 0.00 C ATOM 215 C PHE A 13 -11.629 -1.173 0.262 1.00 0.00 C ATOM 216 O PHE A 13 -12.835 -1.083 0.376 1.00 0.00 O ATOM 217 CB PHE A 13 -10.241 0.744 -0.589 1.00 0.00 C ATOM 218 CG PHE A 13 -10.518 2.218 -0.419 1.00 0.00 C ATOM 219 CD1 PHE A 13 -9.595 3.031 0.250 1.00 0.00 C ATOM 220 CD2 PHE A 13 -11.698 2.773 -0.929 1.00 0.00 C ATOM 221 CE1 PHE A 13 -9.851 4.399 0.408 1.00 0.00 C ATOM 222 CE2 PHE A 13 -11.955 4.140 -0.770 1.00 0.00 C ATOM 223 CZ PHE A 13 -11.031 4.953 -0.102 1.00 0.00 C ATOM 0 H PHE A 13 -8.597 -0.203 0.866 1.00 0.00 H new ATOM 0 HA PHE A 13 -11.284 0.629 1.327 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -9.175 0.579 -0.744 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.754 0.366 -1.473 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.685 2.603 0.644 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -12.410 2.146 -1.445 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.138 5.026 0.923 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.866 4.567 -1.163 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.229 6.008 0.020 1.00 0.00 H new HETATM 233 N NH2 A 14 -11.101 -2.274 -0.200 1.00 0.00 N TER 236 NH2 A 14