USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 113 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 149:sc= -0.0839 (180deg=-0.316) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 107:sc= 0.268 USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 7.716 0.926 -0.333 1.00 0.00 N ATOM 23 CA LEU A 2 7.010 2.005 -1.081 1.00 0.00 C ATOM 24 C LEU A 2 5.700 1.471 -1.665 1.00 0.00 C ATOM 25 O LEU A 2 4.669 2.108 -1.589 1.00 0.00 O ATOM 26 CB LEU A 2 7.974 2.406 -2.199 1.00 0.00 C ATOM 27 CG LEU A 2 9.315 2.820 -1.592 1.00 0.00 C ATOM 28 CD1 LEU A 2 10.419 1.898 -2.115 1.00 0.00 C ATOM 29 CD2 LEU A 2 9.628 4.264 -1.989 1.00 0.00 C ATOM 0 HA LEU A 2 6.751 2.851 -0.444 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.116 1.573 -2.887 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.555 3.229 -2.777 1.00 0.00 H new ATOM 0 HG LEU A 2 9.262 2.743 -0.506 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.375 2.193 -1.682 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.196 0.868 -1.835 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.473 1.975 -3.201 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.584 4.561 -1.557 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.681 4.339 -3.075 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.842 4.922 -1.618 1.00 0.00 H new ATOM 41 N GLY A 3 5.733 0.302 -2.246 1.00 0.00 N ATOM 42 CA GLY A 3 4.491 -0.274 -2.833 1.00 0.00 C ATOM 43 C GLY A 3 3.664 -0.931 -1.727 1.00 0.00 C ATOM 44 O GLY A 3 2.451 -0.970 -1.785 1.00 0.00 O ATOM 0 H GLY A 3 6.567 -0.278 -2.339 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.910 0.508 -3.321 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.744 -1.008 -3.598 1.00 0.00 H new ATOM 48 N LYS A 4 4.311 -1.446 -0.717 1.00 0.00 N ATOM 49 CA LYS A 4 3.560 -2.097 0.393 1.00 0.00 C ATOM 50 C LYS A 4 2.581 -1.102 1.016 1.00 0.00 C ATOM 51 O LYS A 4 1.516 -1.465 1.475 1.00 0.00 O ATOM 52 CB LYS A 4 4.629 -2.508 1.405 1.00 0.00 C ATOM 53 CG LYS A 4 5.367 -3.745 0.892 1.00 0.00 C ATOM 54 CD LYS A 4 5.673 -4.682 2.062 1.00 0.00 C ATOM 55 CE LYS A 4 5.077 -6.063 1.780 1.00 0.00 C ATOM 56 NZ LYS A 4 5.774 -6.982 2.723 1.00 0.00 N ATOM 0 H LYS A 4 5.326 -1.444 -0.613 1.00 0.00 H new ATOM 0 HA LYS A 4 2.973 -2.951 0.054 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.332 -1.690 1.560 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.169 -2.720 2.370 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.759 -4.261 0.149 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.293 -3.450 0.398 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.751 -4.762 2.206 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.258 -4.277 2.985 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.000 -6.070 1.946 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.242 -6.360 0.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.419 -7.950 2.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.797 -6.960 2.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.593 -6.678 3.701 1.00 0.00 H new ATOM 70 N ILE A 5 2.934 0.152 1.029 1.00 0.00 N ATOM 71 CA ILE A 5 2.025 1.177 1.617 1.00 0.00 C ATOM 72 C ILE A 5 0.899 1.499 0.635 1.00 0.00 C ATOM 73 O ILE A 5 -0.269 1.375 0.946 1.00 0.00 O ATOM 74 CB ILE A 5 2.905 2.404 1.848 1.00 0.00 C ATOM 75 CG1 ILE A 5 3.907 2.110 2.967 1.00 0.00 C ATOM 76 CG2 ILE A 5 2.031 3.594 2.248 1.00 0.00 C ATOM 77 CD1 ILE A 5 3.153 1.877 4.279 1.00 0.00 C ATOM 0 H ILE A 5 3.813 0.513 0.658 1.00 0.00 H new ATOM 0 HA ILE A 5 1.557 0.837 2.541 1.00 0.00 H new ATOM 0 HB ILE A 5 3.443 2.641 0.930 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.501 1.232 2.716 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.601 2.944 3.077 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.660 4.469 2.412 1.00 0.00 H new ATOM 0 HG22 ILE A 5 1.317 3.805 1.452 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.492 3.357 3.165 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.866 1.668 5.076 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.578 2.768 4.531 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.477 1.029 4.165 1.00 0.00 H new ATOM 89 N TRP A 6 1.245 1.912 -0.550 1.00 0.00 N ATOM 90 CA TRP A 6 0.208 2.246 -1.563 1.00 0.00 C ATOM 91 C TRP A 6 -0.650 1.017 -1.875 1.00 0.00 C ATOM 92 O TRP A 6 -1.818 1.127 -2.191 1.00 0.00 O ATOM 93 CB TRP A 6 1.008 2.670 -2.791 1.00 0.00 C ATOM 94 CG TRP A 6 2.045 3.660 -2.379 1.00 0.00 C ATOM 95 CD1 TRP A 6 1.914 4.537 -1.361 1.00 0.00 C ATOM 96 CD2 TRP A 6 3.369 3.875 -2.940 1.00 0.00 C ATOM 97 NE1 TRP A 6 3.074 5.279 -1.261 1.00 0.00 N ATOM 98 CE2 TRP A 6 4.001 4.912 -2.217 1.00 0.00 C ATOM 99 CE3 TRP A 6 4.073 3.279 -3.997 1.00 0.00 C ATOM 100 CZ2 TRP A 6 5.290 5.344 -2.532 1.00 0.00 C ATOM 101 CZ3 TRP A 6 5.370 3.708 -4.321 1.00 0.00 C ATOM 102 CH2 TRP A 6 5.977 4.740 -3.589 1.00 0.00 C ATOM 0 H TRP A 6 2.208 2.033 -0.863 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.477 3.023 -1.223 1.00 0.00 H new ATOM 0 HB2 TRP A 6 1.479 1.801 -3.251 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.346 3.107 -3.538 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.045 4.641 -0.729 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.228 6.009 -0.566 1.00 0.00 H new ATOM 0 HE3 TRP A 6 3.614 2.484 -4.566 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 5.753 6.138 -1.964 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 5.903 3.242 -5.137 1.00 0.00 H new ATOM 0 HH2 TRP A 6 6.975 5.067 -3.842 1.00 0.00 H new ATOM 113 N LYS A 7 -0.078 -0.151 -1.789 1.00 0.00 N ATOM 114 CA LYS A 7 -0.860 -1.387 -2.081 1.00 0.00 C ATOM 115 C LYS A 7 -1.534 -1.904 -0.808 1.00 0.00 C ATOM 116 O LYS A 7 -2.572 -2.532 -0.855 1.00 0.00 O ATOM 117 CB LYS A 7 0.172 -2.395 -2.590 1.00 0.00 C ATOM 118 CG LYS A 7 -0.503 -3.751 -2.805 1.00 0.00 C ATOM 119 CD LYS A 7 0.335 -4.590 -3.772 1.00 0.00 C ATOM 120 CE LYS A 7 1.801 -4.563 -3.335 1.00 0.00 C ATOM 121 NZ LYS A 7 2.510 -3.821 -4.414 1.00 0.00 N ATOM 0 H LYS A 7 0.896 -0.305 -1.529 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.653 -1.211 -2.808 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.610 -2.043 -3.524 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.986 -2.492 -1.872 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.609 -4.271 -1.853 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.507 -3.610 -3.205 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.031 -5.617 -3.790 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.240 -4.200 -4.785 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.917 -4.066 -2.372 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.198 -5.572 -3.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.321 -3.311 -4.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.847 -4.492 -5.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.858 -3.141 -4.854 1.00 0.00 H new ATOM 135 N GLY A 8 -0.950 -1.644 0.329 1.00 0.00 N ATOM 136 CA GLY A 8 -1.556 -2.121 1.604 1.00 0.00 C ATOM 137 C GLY A 8 -2.709 -1.196 2.002 1.00 0.00 C ATOM 138 O GLY A 8 -3.645 -1.604 2.659 1.00 0.00 O ATOM 0 H GLY A 8 -0.080 -1.122 0.430 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.919 -3.142 1.486 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.803 -2.140 2.392 1.00 0.00 H new ATOM 142 N ILE A 9 -2.648 0.046 1.609 1.00 0.00 N ATOM 143 CA ILE A 9 -3.741 0.995 1.966 1.00 0.00 C ATOM 144 C ILE A 9 -4.881 0.898 0.951 1.00 0.00 C ATOM 145 O ILE A 9 -6.044 0.926 1.303 1.00 0.00 O ATOM 146 CB ILE A 9 -3.096 2.380 1.919 1.00 0.00 C ATOM 147 CG1 ILE A 9 -2.199 2.565 3.146 1.00 0.00 C ATOM 148 CG2 ILE A 9 -4.188 3.452 1.920 1.00 0.00 C ATOM 149 CD1 ILE A 9 -1.470 3.906 3.049 1.00 0.00 C ATOM 0 H ILE A 9 -1.889 0.445 1.056 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.170 0.779 2.944 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.498 2.472 1.013 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.798 2.530 4.056 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.477 1.751 3.208 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.728 4.440 1.887 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.828 3.320 1.048 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.786 3.361 2.826 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.832 4.037 3.923 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.858 3.923 2.147 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.200 4.715 3.008 1.00 0.00 H new ATOM 161 N LYS A 10 -4.557 0.783 -0.304 1.00 0.00 N ATOM 162 CA LYS A 10 -5.622 0.683 -1.345 1.00 0.00 C ATOM 163 C LYS A 10 -6.321 -0.675 -1.253 1.00 0.00 C ATOM 164 O LYS A 10 -7.449 -0.834 -1.676 1.00 0.00 O ATOM 165 CB LYS A 10 -4.889 0.823 -2.679 1.00 0.00 C ATOM 166 CG LYS A 10 -4.047 -0.429 -2.934 1.00 0.00 C ATOM 167 CD LYS A 10 -4.749 -1.317 -3.964 1.00 0.00 C ATOM 168 CE LYS A 10 -4.618 -0.688 -5.354 1.00 0.00 C ATOM 169 NZ LYS A 10 -5.984 -0.771 -5.942 1.00 0.00 N ATOM 0 H LYS A 10 -3.601 0.754 -0.658 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.392 1.445 -1.225 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.607 0.962 -3.487 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.251 1.706 -2.664 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.058 -0.147 -3.295 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.902 -0.978 -2.004 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.308 -2.314 -3.961 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.801 -1.433 -3.703 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.278 0.345 -5.290 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.892 -1.225 -5.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.977 -0.359 -6.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.278 -1.767 -5.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.652 -0.245 -5.343 1.00 0.00 H new ATOM 183 N SER A 11 -5.661 -1.656 -0.701 1.00 0.00 N ATOM 184 CA SER A 11 -6.290 -3.003 -0.579 1.00 0.00 C ATOM 185 C SER A 11 -7.191 -3.049 0.657 1.00 0.00 C ATOM 186 O SER A 11 -8.122 -3.827 0.730 1.00 0.00 O ATOM 187 CB SER A 11 -5.119 -3.972 -0.426 1.00 0.00 C ATOM 188 OG SER A 11 -4.651 -4.351 -1.714 1.00 0.00 O ATOM 0 H SER A 11 -4.714 -1.584 -0.329 1.00 0.00 H new ATOM 0 HA SER A 11 -6.913 -3.251 -1.438 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.316 -3.503 0.142 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.432 -4.853 0.134 1.00 0.00 H new ATOM 0 HG SER A 11 -3.797 -3.907 -1.895 1.00 0.00 H new ATOM 194 N LEU A 12 -6.922 -2.221 1.629 1.00 0.00 N ATOM 195 CA LEU A 12 -7.763 -2.215 2.861 1.00 0.00 C ATOM 196 C LEU A 12 -9.001 -1.339 2.649 1.00 0.00 C ATOM 197 O LEU A 12 -9.995 -1.476 3.334 1.00 0.00 O ATOM 198 CB LEU A 12 -6.865 -1.624 3.948 1.00 0.00 C ATOM 199 CG LEU A 12 -6.951 -2.487 5.207 1.00 0.00 C ATOM 200 CD1 LEU A 12 -5.881 -2.043 6.206 1.00 0.00 C ATOM 201 CD2 LEU A 12 -8.335 -2.327 5.840 1.00 0.00 C ATOM 0 H LEU A 12 -6.156 -1.548 1.624 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.120 -3.210 3.125 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.834 -1.577 3.597 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.172 -0.603 4.173 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.789 -3.532 4.942 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.943 -2.659 7.103 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.894 -2.155 5.756 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.042 -0.998 6.471 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.398 -2.942 6.738 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.496 -1.282 6.104 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.099 -2.643 5.130 1.00 0.00 H new ATOM 213 N PHE A 13 -8.947 -0.438 1.706 1.00 0.00 N ATOM 214 CA PHE A 13 -10.120 0.447 1.452 1.00 0.00 C ATOM 215 C PHE A 13 -11.416 -0.368 1.493 1.00 0.00 C ATOM 216 O PHE A 13 -12.458 0.135 1.866 1.00 0.00 O ATOM 217 CB PHE A 13 -9.890 1.019 0.053 1.00 0.00 C ATOM 218 CG PHE A 13 -10.067 2.518 0.086 1.00 0.00 C ATOM 219 CD1 PHE A 13 -11.340 3.068 0.280 1.00 0.00 C ATOM 220 CD2 PHE A 13 -8.960 3.358 -0.078 1.00 0.00 C ATOM 221 CE1 PHE A 13 -11.505 4.458 0.310 1.00 0.00 C ATOM 222 CE2 PHE A 13 -9.125 4.748 -0.048 1.00 0.00 C ATOM 223 CZ PHE A 13 -10.398 5.298 0.147 1.00 0.00 C ATOM 0 H PHE A 13 -8.142 -0.276 1.101 1.00 0.00 H new ATOM 0 HA PHE A 13 -10.215 1.232 2.202 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -8.887 0.768 -0.294 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.592 0.575 -0.653 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -12.195 2.420 0.406 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.978 2.934 -0.228 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -12.487 4.882 0.459 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.270 5.396 -0.175 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.525 6.370 0.172 1.00 0.00 H new