USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 118 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 ARG N :NH3+ -109:sc= 0.0263 (180deg=0) USER MOD Single : A 4 GLN :FLIP amide:sc= 0 F(o=-1.1!,f=0) USER MOD Single : A 7 MET CE :methyl 163:sc= -0.104 (180deg=-0.595) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -146:sc= -0.304 (180deg=-0.521) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -8.295 -0.346 6.879 1.00 0.00 N ATOM 2 CA ARG A 1 -7.150 0.176 6.087 1.00 0.00 C ATOM 3 C ARG A 1 -7.635 0.859 4.812 1.00 0.00 C ATOM 4 O ARG A 1 -8.640 0.455 4.226 1.00 0.00 O ATOM 5 CB ARG A 1 -6.220 -0.989 5.735 1.00 0.00 C ATOM 6 CG ARG A 1 -4.941 -0.579 5.021 1.00 0.00 C ATOM 7 CD ARG A 1 -3.980 0.148 5.947 1.00 0.00 C ATOM 8 NE ARG A 1 -4.408 1.513 6.245 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.775 2.313 7.099 1.00 0.00 C ATOM 10 NH1 ARG A 1 -2.697 1.882 7.741 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.217 3.546 7.310 1.00 0.00 N ATOM 0 H1 ARG A 1 -8.414 0.229 7.737 1.00 0.00 H new ATOM 0 H2 ARG A 1 -9.163 -0.299 6.307 1.00 0.00 H new ATOM 0 H3 ARG A 1 -8.110 -1.334 7.147 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.614 0.916 6.681 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.957 -1.517 6.651 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -6.763 -1.694 5.105 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.453 -1.465 4.615 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -5.188 0.065 4.177 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -3.887 -0.411 6.878 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.991 0.173 5.490 1.00 0.00 H new ATOM 0 HE ARG A 1 -5.237 1.872 5.772 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -2.352 0.936 7.580 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -2.213 2.497 8.395 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -5.044 3.883 6.817 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -3.730 4.157 7.965 1.00 0.00 H new ATOM 27 N ARG A 2 -6.912 1.892 4.385 1.00 0.00 N ATOM 28 CA ARG A 2 -7.261 2.630 3.174 1.00 0.00 C ATOM 29 C ARG A 2 -7.489 1.665 2.012 1.00 0.00 C ATOM 30 O ARG A 2 -8.336 1.903 1.150 1.00 0.00 O ATOM 31 CB ARG A 2 -6.152 3.638 2.844 1.00 0.00 C ATOM 32 CG ARG A 2 -6.435 4.517 1.632 1.00 0.00 C ATOM 33 CD ARG A 2 -6.075 3.818 0.330 1.00 0.00 C ATOM 34 NE ARG A 2 -6.292 4.672 -0.836 1.00 0.00 N ATOM 35 CZ ARG A 2 -5.645 5.815 -1.049 1.00 0.00 C ATOM 36 NH1 ARG A 2 -4.734 6.239 -0.185 1.00 0.00 N ATOM 37 NH2 ARG A 2 -5.908 6.533 -2.132 1.00 0.00 N ATOM 0 H ARG A 2 -6.079 2.237 4.861 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.188 3.178 3.341 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.991 4.278 3.711 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.223 3.094 2.673 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.491 4.789 1.619 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.868 5.444 1.715 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.030 3.510 0.362 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.672 2.911 0.230 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.980 4.374 -1.527 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.526 5.688 0.648 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.241 7.116 -0.353 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.606 6.209 -2.801 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.412 7.409 -2.296 1.00 0.00 H new ATOM 51 N TRP A 3 -6.735 0.569 2.006 1.00 0.00 N ATOM 52 CA TRP A 3 -6.854 -0.447 0.966 1.00 0.00 C ATOM 53 C TRP A 3 -6.069 -1.705 1.341 1.00 0.00 C ATOM 54 O TRP A 3 -6.050 -2.108 2.505 1.00 0.00 O ATOM 55 CB TRP A 3 -6.379 0.099 -0.389 1.00 0.00 C ATOM 56 CG TRP A 3 -5.014 0.707 -0.374 1.00 0.00 C ATOM 57 CD1 TRP A 3 -4.122 0.733 0.659 1.00 0.00 C ATOM 58 CD2 TRP A 3 -4.375 1.357 -1.474 1.00 0.00 C ATOM 59 NE1 TRP A 3 -2.975 1.377 0.272 1.00 0.00 N ATOM 60 CE2 TRP A 3 -3.106 1.765 -1.034 1.00 0.00 C ATOM 61 CE3 TRP A 3 -4.757 1.638 -2.789 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -2.217 2.435 -1.860 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -3.869 2.306 -3.611 1.00 0.00 C ATOM 64 CH2 TRP A 3 -2.611 2.698 -3.143 1.00 0.00 C ATOM 0 H TRP A 3 -6.031 0.362 2.715 1.00 0.00 H new ATOM 0 HA TRP A 3 -7.907 -0.714 0.877 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.392 -0.712 -1.117 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.092 0.848 -0.733 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.294 0.309 1.637 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.158 1.540 0.861 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.728 1.339 -3.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.245 2.739 -1.502 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.151 2.528 -4.630 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.937 3.219 -3.808 1.00 0.00 H new ATOM 75 N GLN A 4 -5.427 -2.326 0.353 1.00 0.00 N ATOM 76 CA GLN A 4 -4.650 -3.539 0.584 1.00 0.00 C ATOM 77 C GLN A 4 -3.405 -3.561 -0.296 1.00 0.00 C ATOM 78 O GLN A 4 -3.193 -4.496 -1.070 1.00 0.00 O ATOM 79 CB GLN A 4 -5.507 -4.775 0.310 1.00 0.00 C ATOM 80 CG GLN A 4 -6.786 -4.810 1.128 1.00 0.00 C ATOM 81 CD GLN A 4 -7.624 -6.054 0.877 1.00 0.00 C ATOM 82 OE1 GLN A 4 -7.148 -6.938 0.006 1.00 0.00 O flip ATOM 83 NE2 GLN A 4 -8.695 -6.216 1.464 1.00 0.00 N flip ATOM 0 H GLN A 4 -5.431 -2.007 -0.616 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.334 -3.549 1.627 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.760 -4.806 -0.750 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -4.922 -5.669 0.524 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -6.534 -4.757 2.187 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.381 -3.926 0.898 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.025 -5.513 2.125 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.251 -7.053 1.289 1.00 0.00 H new ATOM 92 N TRP A 5 -2.592 -2.517 -0.172 1.00 0.00 N ATOM 93 CA TRP A 5 -1.363 -2.392 -0.949 1.00 0.00 C ATOM 94 C TRP A 5 -0.380 -3.521 -0.622 1.00 0.00 C ATOM 95 O TRP A 5 -0.788 -4.654 -0.369 1.00 0.00 O ATOM 96 CB TRP A 5 -0.725 -1.024 -0.683 1.00 0.00 C ATOM 97 CG TRP A 5 -0.350 -0.802 0.755 1.00 0.00 C ATOM 98 CD1 TRP A 5 -1.197 -0.728 1.828 1.00 0.00 C ATOM 99 CD2 TRP A 5 0.970 -0.607 1.273 1.00 0.00 C ATOM 100 NE1 TRP A 5 -0.479 -0.507 2.979 1.00 0.00 N ATOM 101 CE2 TRP A 5 0.853 -0.428 2.665 1.00 0.00 C ATOM 102 CE3 TRP A 5 2.243 -0.569 0.695 1.00 0.00 C ATOM 103 CZ2 TRP A 5 1.960 -0.215 3.484 1.00 0.00 C ATOM 104 CZ3 TRP A 5 3.340 -0.359 1.509 1.00 0.00 C ATOM 105 CH2 TRP A 5 3.192 -0.183 2.889 1.00 0.00 C ATOM 0 H TRP A 5 -2.764 -1.739 0.465 1.00 0.00 H new ATOM 0 HA TRP A 5 -1.611 -2.473 -2.007 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.167 -0.922 -1.302 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.419 -0.243 -0.993 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.271 -0.828 1.778 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -0.873 -0.416 3.915 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.367 -0.702 -0.370 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.850 -0.080 4.550 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 4.328 -0.330 1.073 1.00 0.00 H new ATOM 0 HH2 TRP A 5 4.069 -0.018 3.498 1.00 0.00 H new ATOM 116 N ARG A 6 0.915 -3.211 -0.628 1.00 0.00 N ATOM 117 CA ARG A 6 1.936 -4.212 -0.333 1.00 0.00 C ATOM 118 C ARG A 6 3.312 -3.570 -0.165 1.00 0.00 C ATOM 119 O ARG A 6 3.994 -3.804 0.832 1.00 0.00 O ATOM 120 CB ARG A 6 1.973 -5.265 -1.445 1.00 0.00 C ATOM 121 CG ARG A 6 2.172 -4.684 -2.836 1.00 0.00 C ATOM 122 CD ARG A 6 1.972 -5.738 -3.913 1.00 0.00 C ATOM 123 NE ARG A 6 0.608 -6.262 -3.912 1.00 0.00 N ATOM 124 CZ ARG A 6 0.164 -7.172 -4.775 1.00 0.00 C ATOM 125 NH1 ARG A 6 0.971 -7.657 -5.710 1.00 0.00 N ATOM 126 NH2 ARG A 6 -1.090 -7.597 -4.703 1.00 0.00 N ATOM 0 H ARG A 6 1.280 -2.281 -0.833 1.00 0.00 H new ATOM 0 HA ARG A 6 1.676 -4.694 0.609 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.778 -5.970 -1.238 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.041 -5.831 -1.428 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.471 -3.864 -2.993 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.175 -4.265 -2.917 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.195 -5.307 -4.889 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.676 -6.556 -3.757 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.041 -5.910 -3.209 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.936 -7.332 -5.769 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.626 -8.355 -6.369 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.714 -7.226 -3.986 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.431 -8.295 -5.364 1.00 0.00 H new ATOM 140 N MET A 7 3.706 -2.755 -1.139 1.00 0.00 N ATOM 141 CA MET A 7 4.995 -2.074 -1.095 1.00 0.00 C ATOM 142 C MET A 7 5.140 -1.107 -2.266 1.00 0.00 C ATOM 143 O MET A 7 6.234 -0.923 -2.800 1.00 0.00 O ATOM 144 CB MET A 7 6.139 -3.088 -1.120 1.00 0.00 C ATOM 145 CG MET A 7 6.143 -3.974 -2.356 1.00 0.00 C ATOM 146 SD MET A 7 7.569 -5.077 -2.422 1.00 0.00 S ATOM 147 CE MET A 7 7.355 -6.011 -0.909 1.00 0.00 C ATOM 0 H MET A 7 3.150 -2.550 -1.969 1.00 0.00 H new ATOM 0 HA MET A 7 5.041 -1.507 -0.165 1.00 0.00 H new ATOM 0 HB2 MET A 7 7.088 -2.554 -1.063 1.00 0.00 H new ATOM 0 HB3 MET A 7 6.074 -3.718 -0.233 1.00 0.00 H new ATOM 0 HG2 MET A 7 5.229 -4.568 -2.375 1.00 0.00 H new ATOM 0 HG3 MET A 7 6.133 -3.346 -3.247 1.00 0.00 H new ATOM 0 HE1 MET A 7 7.962 -6.915 -0.951 1.00 0.00 H new ATOM 0 HE2 MET A 7 7.666 -5.403 -0.059 1.00 0.00 H new ATOM 0 HE3 MET A 7 6.306 -6.284 -0.795 1.00 0.00 H new ATOM 157 N LYS A 8 4.033 -0.483 -2.654 1.00 0.00 N ATOM 158 CA LYS A 8 4.044 0.472 -3.754 1.00 0.00 C ATOM 159 C LYS A 8 4.417 1.857 -3.246 1.00 0.00 C ATOM 160 O LYS A 8 5.233 2.557 -3.847 1.00 0.00 O ATOM 161 CB LYS A 8 2.674 0.514 -4.437 1.00 0.00 C ATOM 162 CG LYS A 8 2.611 1.464 -5.622 1.00 0.00 C ATOM 163 CD LYS A 8 3.549 1.030 -6.738 1.00 0.00 C ATOM 164 CE LYS A 8 3.495 1.990 -7.915 1.00 0.00 C ATOM 165 NZ LYS A 8 4.382 1.553 -9.029 1.00 0.00 N ATOM 0 H LYS A 8 3.119 -0.622 -2.223 1.00 0.00 H new ATOM 0 HA LYS A 8 4.789 0.152 -4.483 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.415 -0.490 -4.773 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.922 0.809 -3.705 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.590 1.507 -6.001 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.873 2.471 -5.296 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.569 0.976 -6.357 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.280 0.028 -7.072 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.469 2.065 -8.276 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.790 2.986 -7.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.317 2.234 -9.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.365 1.506 -8.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.085 0.613 -9.361 1.00 0.00 H new ATOM 179 N LYS A 9 3.812 2.243 -2.129 1.00 0.00 N ATOM 180 CA LYS A 9 4.072 3.542 -1.520 1.00 0.00 C ATOM 181 C LYS A 9 5.104 3.425 -0.402 1.00 0.00 C ATOM 182 O LYS A 9 4.993 4.087 0.630 1.00 0.00 O ATOM 183 CB LYS A 9 2.771 4.136 -0.976 1.00 0.00 C ATOM 184 CG LYS A 9 2.032 3.210 -0.021 1.00 0.00 C ATOM 185 CD LYS A 9 0.728 3.827 0.458 1.00 0.00 C ATOM 186 CE LYS A 9 -0.061 2.861 1.328 1.00 0.00 C ATOM 187 NZ LYS A 9 -1.339 3.460 1.805 1.00 0.00 N ATOM 0 H LYS A 9 3.134 1.672 -1.624 1.00 0.00 H new ATOM 0 HA LYS A 9 4.475 4.204 -2.286 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.995 5.071 -0.462 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.116 4.381 -1.812 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.826 2.262 -0.518 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.667 2.988 0.837 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.940 4.736 1.022 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.125 4.119 -0.402 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.274 1.954 0.762 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.544 2.567 2.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.555 3.104 2.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.247 4.495 1.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.108 3.199 1.155 1.00 0.00 H new ATOM 201 N LEU A 10 6.108 2.580 -0.615 1.00 0.00 N ATOM 202 CA LEU A 10 7.161 2.379 0.375 1.00 0.00 C ATOM 203 C LEU A 10 7.988 3.648 0.557 1.00 0.00 C ATOM 204 O LEU A 10 8.411 4.269 -0.417 1.00 0.00 O ATOM 205 CB LEU A 10 8.070 1.218 -0.039 1.00 0.00 C ATOM 206 CG LEU A 10 9.232 0.928 0.917 1.00 0.00 C ATOM 207 CD1 LEU A 10 8.712 0.588 2.306 1.00 0.00 C ATOM 208 CD2 LEU A 10 10.093 -0.204 0.377 1.00 0.00 C ATOM 0 H LEU A 10 6.215 2.024 -1.463 1.00 0.00 H new ATOM 0 HA LEU A 10 6.686 2.137 1.326 1.00 0.00 H new ATOM 0 HB2 LEU A 10 7.463 0.317 -0.132 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.478 1.431 -1.027 1.00 0.00 H new ATOM 0 HG LEU A 10 9.847 1.825 0.993 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.553 0.385 2.970 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.137 1.428 2.695 1.00 0.00 H new ATOM 0 HD13 LEU A 10 8.073 -0.294 2.250 1.00 0.00 H new ATOM 0 HD21 LEU A 10 10.914 -0.398 1.067 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.487 -1.104 0.272 1.00 0.00 H new ATOM 0 HD23 LEU A 10 10.496 0.078 -0.596 1.00 0.00 H new ATOM 220 N GLY A 11 8.213 4.022 1.812 1.00 0.00 N ATOM 221 CA GLY A 11 8.988 5.214 2.103 1.00 0.00 C ATOM 222 C GLY A 11 9.066 5.508 3.587 1.00 0.00 C ATOM 223 O GLY A 11 9.942 4.931 4.263 1.00 0.00 O ATOM 224 OXT GLY A 11 8.249 6.317 4.075 1.00 0.00 O ATOM 0 H GLY A 11 7.873 3.521 2.633 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.996 5.094 1.706 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.543 6.067 1.590 1.00 0.00 H new TER 228 GLY A 11