USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 116 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 1 LYS N :NH3+ -169:sc=-0.00653 (180deg=-0.151) USER MOD Single : A 1 LYS NZ :NH3+ 156:sc= -0.0237 (180deg=-0.271) USER MOD Single : A 3 LYS NZ :NH3+ 146:sc= -0.0013 (180deg=-0.14) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00576) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.459 -1.062 -6.622 1.00 0.00 N ATOM 2 CA LYS A 1 3.484 -1.188 -5.545 1.00 0.00 C ATOM 3 C LYS A 1 3.332 0.130 -4.792 1.00 0.00 C ATOM 4 O LYS A 1 2.231 0.502 -4.387 1.00 0.00 O ATOM 5 CB LYS A 1 3.904 -2.296 -4.576 1.00 0.00 C ATOM 6 CG LYS A 1 2.995 -3.512 -4.612 1.00 0.00 C ATOM 7 CD LYS A 1 1.648 -3.220 -3.972 1.00 0.00 C ATOM 8 CE LYS A 1 0.533 -3.196 -5.007 1.00 0.00 C ATOM 9 NZ LYS A 1 0.326 -4.533 -5.630 1.00 0.00 N ATOM 0 H1 LYS A 1 4.412 -1.902 -7.233 1.00 0.00 H new ATOM 0 H2 LYS A 1 4.248 -0.213 -7.184 1.00 0.00 H new ATOM 0 H3 LYS A 1 5.414 -0.981 -6.218 1.00 0.00 H new ATOM 0 HA LYS A 1 2.522 -1.446 -5.988 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.922 -2.607 -4.812 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.920 -1.894 -3.563 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.847 -3.827 -5.645 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.474 -4.341 -4.091 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.430 -3.977 -3.218 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.689 -2.260 -3.457 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.393 -2.868 -4.535 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.772 -2.467 -5.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -0.645 -4.598 -5.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.001 -4.661 -6.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.477 -5.275 -4.917 1.00 0.00 H new ATOM 23 N PHE A 2 4.445 0.833 -4.609 1.00 0.00 N ATOM 24 CA PHE A 2 4.435 2.110 -3.905 1.00 0.00 C ATOM 25 C PHE A 2 3.679 3.167 -4.705 1.00 0.00 C ATOM 26 O PHE A 2 3.299 2.938 -5.853 1.00 0.00 O ATOM 27 CB PHE A 2 5.866 2.582 -3.640 1.00 0.00 C ATOM 28 CG PHE A 2 6.568 1.796 -2.569 1.00 0.00 C ATOM 29 CD1 PHE A 2 6.759 2.337 -1.308 1.00 0.00 C ATOM 30 CD2 PHE A 2 7.037 0.517 -2.824 1.00 0.00 C ATOM 31 CE1 PHE A 2 7.404 1.616 -0.320 1.00 0.00 C ATOM 32 CE2 PHE A 2 7.682 -0.208 -1.840 1.00 0.00 C ATOM 33 CZ PHE A 2 7.867 0.343 -0.587 1.00 0.00 C ATOM 0 H PHE A 2 5.365 0.540 -4.938 1.00 0.00 H new ATOM 0 HA PHE A 2 3.925 1.967 -2.953 1.00 0.00 H new ATOM 0 HB2 PHE A 2 6.440 2.514 -4.564 1.00 0.00 H new ATOM 0 HB3 PHE A 2 5.846 3.634 -3.354 1.00 0.00 H new ATOM 0 HD1 PHE A 2 6.400 3.333 -1.094 1.00 0.00 H new ATOM 0 HD2 PHE A 2 6.897 0.082 -3.803 1.00 0.00 H new ATOM 0 HE1 PHE A 2 7.545 2.048 0.660 1.00 0.00 H new ATOM 0 HE2 PHE A 2 8.041 -1.205 -2.051 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.373 -0.221 0.183 1.00 0.00 H new ATOM 43 N LYS A 3 3.465 4.325 -4.090 1.00 0.00 N ATOM 44 CA LYS A 3 2.756 5.419 -4.743 1.00 0.00 C ATOM 45 C LYS A 3 3.736 6.431 -5.326 1.00 0.00 C ATOM 46 O LYS A 3 3.514 7.640 -5.252 1.00 0.00 O ATOM 47 CB LYS A 3 1.820 6.112 -3.751 1.00 0.00 C ATOM 48 CG LYS A 3 2.542 6.740 -2.571 1.00 0.00 C ATOM 49 CD LYS A 3 1.837 6.436 -1.260 1.00 0.00 C ATOM 50 CE LYS A 3 2.044 4.990 -0.837 1.00 0.00 C ATOM 51 NZ LYS A 3 0.777 4.209 -0.894 1.00 0.00 N ATOM 0 H LYS A 3 3.773 4.530 -3.139 1.00 0.00 H new ATOM 0 HA LYS A 3 2.165 5.001 -5.558 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.257 6.884 -4.275 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.096 5.386 -3.379 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.566 6.368 -2.530 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.601 7.819 -2.712 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.212 7.101 -0.482 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.771 6.636 -1.364 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.787 4.525 -1.485 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.443 4.962 0.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.986 3.229 -1.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.323 4.215 0.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.136 4.637 -1.592 1.00 0.00 H new ATOM 65 N LYS A 4 4.821 5.931 -5.908 1.00 0.00 N ATOM 66 CA LYS A 4 5.834 6.791 -6.507 1.00 0.00 C ATOM 67 C LYS A 4 5.928 6.555 -8.011 1.00 0.00 C ATOM 68 O LYS A 4 5.333 5.617 -8.541 1.00 0.00 O ATOM 69 CB LYS A 4 7.196 6.539 -5.855 1.00 0.00 C ATOM 70 CG LYS A 4 7.807 5.198 -6.222 1.00 0.00 C ATOM 71 CD LYS A 4 8.268 4.439 -4.989 1.00 0.00 C ATOM 72 CE LYS A 4 9.606 4.958 -4.483 1.00 0.00 C ATOM 73 NZ LYS A 4 9.628 5.079 -2.999 1.00 0.00 N ATOM 0 H LYS A 4 5.021 4.933 -5.977 1.00 0.00 H new ATOM 0 HA LYS A 4 5.542 7.827 -6.337 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.882 7.334 -6.148 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.087 6.595 -4.772 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.075 4.600 -6.766 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.653 5.354 -6.892 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.519 4.532 -4.202 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.353 3.378 -5.224 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.401 4.286 -4.804 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.811 5.931 -4.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.556 5.435 -2.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.885 5.740 -2.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.458 4.146 -2.572 1.00 0.00 H new ATOM 87 N VAL A 5 6.680 7.413 -8.694 1.00 0.00 N ATOM 88 CA VAL A 5 6.853 7.297 -10.137 1.00 0.00 C ATOM 89 C VAL A 5 8.272 6.863 -10.487 1.00 0.00 C ATOM 90 O VAL A 5 9.237 7.291 -9.853 1.00 0.00 O ATOM 91 CB VAL A 5 6.545 8.628 -10.849 1.00 0.00 C ATOM 92 CG1 VAL A 5 6.727 8.484 -12.352 1.00 0.00 C ATOM 93 CG2 VAL A 5 5.137 9.095 -10.516 1.00 0.00 C ATOM 0 H VAL A 5 7.179 8.196 -8.271 1.00 0.00 H new ATOM 0 HA VAL A 5 6.149 6.539 -10.480 1.00 0.00 H new ATOM 0 HB VAL A 5 7.247 9.382 -10.494 1.00 0.00 H new ATOM 0 HG11 VAL A 5 6.505 9.434 -12.838 1.00 0.00 H new ATOM 0 HG12 VAL A 5 7.756 8.198 -12.568 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.050 7.717 -12.729 1.00 0.00 H new ATOM 0 HG21 VAL A 5 4.936 10.037 -11.027 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.418 8.344 -10.842 1.00 0.00 H new ATOM 0 HG23 VAL A 5 5.047 9.240 -9.439 1.00 0.00 H new ATOM 103 N ILE A 6 8.392 6.011 -11.500 1.00 0.00 N ATOM 104 CA ILE A 6 9.694 5.520 -11.935 1.00 0.00 C ATOM 105 C ILE A 6 9.725 5.311 -13.445 1.00 0.00 C ATOM 106 O ILE A 6 9.179 4.334 -13.958 1.00 0.00 O ATOM 107 CB ILE A 6 10.059 4.197 -11.237 1.00 0.00 C ATOM 108 CG1 ILE A 6 9.153 3.968 -10.025 1.00 0.00 C ATOM 109 CG2 ILE A 6 11.521 4.206 -10.818 1.00 0.00 C ATOM 110 CD1 ILE A 6 9.539 2.759 -9.203 1.00 0.00 C ATOM 0 H ILE A 6 7.604 5.647 -12.035 1.00 0.00 H new ATOM 0 HA ILE A 6 10.426 6.279 -11.660 1.00 0.00 H new ATOM 0 HB ILE A 6 9.908 3.378 -11.940 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.179 4.853 -9.389 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.125 3.852 -10.367 1.00 0.00 H new ATOM 0 HG21 ILE A 6 11.764 3.264 -10.326 1.00 0.00 H new ATOM 0 HG22 ILE A 6 12.151 4.329 -11.699 1.00 0.00 H new ATOM 0 HG23 ILE A 6 11.697 5.032 -10.128 1.00 0.00 H new ATOM 0 HD11 ILE A 6 8.854 2.658 -8.361 1.00 0.00 H new ATOM 0 HD12 ILE A 6 9.485 1.865 -9.824 1.00 0.00 H new ATOM 0 HD13 ILE A 6 10.556 2.882 -8.831 1.00 0.00 H new ATOM 122 N TRP A 7 10.369 6.233 -14.152 1.00 0.00 N ATOM 123 CA TRP A 7 10.474 6.148 -15.604 1.00 0.00 C ATOM 124 C TRP A 7 11.200 4.875 -16.024 1.00 0.00 C ATOM 125 O TRP A 7 10.816 4.219 -16.992 1.00 0.00 O ATOM 126 CB TRP A 7 11.204 7.373 -16.156 1.00 0.00 C ATOM 127 CG TRP A 7 11.453 7.301 -17.632 1.00 0.00 C ATOM 128 CD1 TRP A 7 12.643 7.498 -18.273 1.00 0.00 C ATOM 129 CD2 TRP A 7 10.489 7.014 -18.651 1.00 0.00 C ATOM 130 NE1 TRP A 7 12.476 7.351 -19.629 1.00 0.00 N ATOM 131 CE2 TRP A 7 11.164 7.053 -19.886 1.00 0.00 C ATOM 132 CE3 TRP A 7 9.121 6.727 -18.639 1.00 0.00 C ATOM 133 CZ2 TRP A 7 10.516 6.816 -21.096 1.00 0.00 C ATOM 134 CZ3 TRP A 7 8.480 6.492 -19.841 1.00 0.00 C ATOM 135 CH2 TRP A 7 9.177 6.537 -21.055 1.00 0.00 C ATOM 0 H TRP A 7 10.826 7.048 -13.743 1.00 0.00 H new ATOM 0 HA TRP A 7 9.465 6.120 -16.015 1.00 0.00 H new ATOM 0 HB2 TRP A 7 10.618 8.266 -15.937 1.00 0.00 H new ATOM 0 HB3 TRP A 7 12.157 7.483 -15.639 1.00 0.00 H new ATOM 0 HD1 TRP A 7 13.577 7.734 -17.786 1.00 0.00 H new ATOM 0 HE1 TRP A 7 13.210 7.448 -20.330 1.00 0.00 H new ATOM 0 HE3 TRP A 7 8.575 6.690 -17.708 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 11.051 6.851 -22.033 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.423 6.270 -19.844 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.647 6.348 -21.977 1.00 0.00 H new ATOM 146 N LYS A 8 12.253 4.531 -15.290 1.00 0.00 N ATOM 147 CA LYS A 8 13.034 3.335 -15.585 1.00 0.00 C ATOM 148 C LYS A 8 12.132 2.110 -15.700 1.00 0.00 C ATOM 149 O LYS A 8 12.380 1.219 -16.512 1.00 0.00 O ATOM 150 CB LYS A 8 14.086 3.106 -14.497 1.00 0.00 C ATOM 151 CG LYS A 8 13.493 2.769 -13.140 1.00 0.00 C ATOM 152 CD LYS A 8 14.413 3.197 -12.009 1.00 0.00 C ATOM 153 CE LYS A 8 15.655 2.322 -11.939 1.00 0.00 C ATOM 154 NZ LYS A 8 15.365 0.993 -11.333 1.00 0.00 N ATOM 0 H LYS A 8 12.585 5.064 -14.486 1.00 0.00 H new ATOM 0 HA LYS A 8 13.535 3.486 -16.541 1.00 0.00 H new ATOM 0 HB2 LYS A 8 14.747 2.296 -14.807 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.701 4.001 -14.403 1.00 0.00 H new ATOM 0 HG2 LYS A 8 12.527 3.262 -13.031 1.00 0.00 H new ATOM 0 HG3 LYS A 8 13.312 1.696 -13.077 1.00 0.00 H new ATOM 0 HD2 LYS A 8 14.707 4.237 -12.151 1.00 0.00 H new ATOM 0 HD3 LYS A 8 13.876 3.144 -11.062 1.00 0.00 H new ATOM 0 HE2 LYS A 8 16.058 2.183 -12.942 1.00 0.00 H new ATOM 0 HE3 LYS A 8 16.423 2.828 -11.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 16.249 0.453 -11.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 14.941 1.125 -10.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.702 0.471 -11.941 1.00 0.00 H new ATOM 168 N SER A 9 11.083 2.075 -14.884 1.00 0.00 N ATOM 169 CA SER A 9 10.145 0.959 -14.893 1.00 0.00 C ATOM 170 C SER A 9 9.070 1.161 -15.956 1.00 0.00 C ATOM 171 O SER A 9 8.623 0.206 -16.592 1.00 0.00 O ATOM 172 CB SER A 9 9.494 0.801 -13.517 1.00 0.00 C ATOM 173 OG SER A 9 8.861 -0.461 -13.394 1.00 0.00 O ATOM 0 H SER A 9 10.862 2.807 -14.209 1.00 0.00 H new ATOM 0 HA SER A 9 10.701 0.052 -15.131 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.250 0.910 -12.739 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.763 1.595 -13.364 1.00 0.00 H new ATOM 0 HG SER A 9 8.454 -0.538 -12.506 1.00 0.00 H new ATOM 179 N PHE A 10 8.660 2.411 -16.144 1.00 0.00 N ATOM 180 CA PHE A 10 7.637 2.740 -17.129 1.00 0.00 C ATOM 181 C PHE A 10 8.094 2.363 -18.535 1.00 0.00 C ATOM 182 O PHE A 10 7.305 1.882 -19.350 1.00 0.00 O ATOM 183 CB PHE A 10 7.305 4.233 -17.072 1.00 0.00 C ATOM 184 CG PHE A 10 6.185 4.562 -16.128 1.00 0.00 C ATOM 185 CD1 PHE A 10 6.180 4.062 -14.836 1.00 0.00 C ATOM 186 CD2 PHE A 10 5.136 5.372 -16.533 1.00 0.00 C ATOM 187 CE1 PHE A 10 5.150 4.364 -13.965 1.00 0.00 C ATOM 188 CE2 PHE A 10 4.104 5.677 -15.666 1.00 0.00 C ATOM 189 CZ PHE A 10 4.110 5.171 -14.381 1.00 0.00 C ATOM 0 H PHE A 10 9.021 3.213 -15.627 1.00 0.00 H new ATOM 0 HA PHE A 10 6.741 2.166 -16.891 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.196 4.784 -16.772 1.00 0.00 H new ATOM 0 HB3 PHE A 10 7.040 4.576 -18.072 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.990 3.429 -14.506 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.125 5.769 -17.537 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.159 3.969 -12.960 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.293 6.311 -15.993 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.303 5.406 -13.703 1.00 0.00 H new ATOM 199 N LEU A 11 9.374 2.583 -18.814 1.00 0.00 N ATOM 200 CA LEU A 11 9.939 2.267 -20.121 1.00 0.00 C ATOM 201 C LEU A 11 9.727 0.796 -20.465 1.00 0.00 C ATOM 202 O LEU A 11 9.518 -0.034 -19.581 1.00 0.00 O ATOM 203 CB LEU A 11 11.432 2.599 -20.148 1.00 0.00 C ATOM 204 CG LEU A 11 11.920 3.398 -21.357 1.00 0.00 C ATOM 205 CD1 LEU A 11 13.402 3.714 -21.224 1.00 0.00 C ATOM 206 CD2 LEU A 11 11.650 2.634 -22.645 1.00 0.00 C ATOM 0 H LEU A 11 10.041 2.979 -18.152 1.00 0.00 H new ATOM 0 HA LEU A 11 9.425 2.873 -20.867 1.00 0.00 H new ATOM 0 HB2 LEU A 11 11.676 3.159 -19.245 1.00 0.00 H new ATOM 0 HB3 LEU A 11 11.992 1.665 -20.105 1.00 0.00 H new ATOM 0 HG LEU A 11 11.370 4.338 -21.393 1.00 0.00 H new ATOM 0 HD11 LEU A 11 13.732 4.283 -22.093 1.00 0.00 H new ATOM 0 HD12 LEU A 11 13.569 4.301 -20.321 1.00 0.00 H new ATOM 0 HD13 LEU A 11 13.968 2.785 -21.162 1.00 0.00 H new ATOM 0 HD21 LEU A 11 12.004 3.217 -23.495 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.174 1.678 -22.618 1.00 0.00 H new ATOM 0 HD23 LEU A 11 10.579 2.458 -22.746 1.00 0.00 H new TER 218 LEU A 11