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+ 173:sc= 0 (180deg=-0.0846) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 8.289 0.721 -1.225 1.00 0.00 N ATOM 23 CA LEU A 2 7.515 1.980 -1.417 1.00 0.00 C ATOM 24 C LEU A 2 6.086 1.652 -1.856 1.00 0.00 C ATOM 25 O LEU A 2 5.140 2.306 -1.465 1.00 0.00 O ATOM 26 CB LEU A 2 8.256 2.738 -2.519 1.00 0.00 C ATOM 27 CG LEU A 2 9.742 2.824 -2.166 1.00 0.00 C ATOM 28 CD1 LEU A 2 10.547 1.938 -3.119 1.00 0.00 C ATOM 29 CD2 LEU A 2 10.214 4.274 -2.302 1.00 0.00 C ATOM 0 HA LEU A 2 7.442 2.567 -0.501 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.127 2.230 -3.475 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.839 3.739 -2.631 1.00 0.00 H new ATOM 0 HG LEU A 2 9.891 2.485 -1.141 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.606 2.000 -2.867 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.212 0.905 -3.026 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.398 2.277 -4.144 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.273 4.337 -2.051 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.064 4.611 -3.328 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.642 4.908 -1.624 1.00 0.00 H new ATOM 41 N GLY A 3 5.923 0.641 -2.664 1.00 0.00 N ATOM 42 CA GLY A 3 4.557 0.267 -3.125 1.00 0.00 C ATOM 43 C GLY A 3 3.906 -0.650 -2.091 1.00 0.00 C ATOM 44 O GLY A 3 2.702 -0.813 -2.060 1.00 0.00 O ATOM 0 H GLY A 3 6.678 0.057 -3.025 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.951 1.162 -3.266 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.612 -0.236 -4.090 1.00 0.00 H new ATOM 48 N LYS A 4 4.692 -1.252 -1.240 1.00 0.00 N ATOM 49 CA LYS A 4 4.117 -2.158 -0.206 1.00 0.00 C ATOM 50 C LYS A 4 3.160 -1.381 0.699 1.00 0.00 C ATOM 51 O LYS A 4 2.162 -1.900 1.158 1.00 0.00 O ATOM 52 CB LYS A 4 5.320 -2.663 0.593 1.00 0.00 C ATOM 53 CG LYS A 4 6.115 -3.659 -0.254 1.00 0.00 C ATOM 54 CD LYS A 4 5.602 -5.076 0.005 1.00 0.00 C ATOM 55 CE LYS A 4 6.448 -5.733 1.099 1.00 0.00 C ATOM 56 NZ LYS A 4 7.391 -6.626 0.371 1.00 0.00 N ATOM 0 H LYS A 4 5.707 -1.155 -1.216 1.00 0.00 H new ATOM 0 HA LYS A 4 3.547 -2.978 -0.644 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.956 -1.826 0.881 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.984 -3.140 1.514 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.016 -3.413 -1.311 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.175 -3.595 -0.010 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.556 -5.046 0.309 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.651 -5.665 -0.911 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.984 -4.987 1.685 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.826 -6.298 1.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.006 -7.113 1.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.852 -7.330 -0.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.974 -6.060 -0.278 1.00 0.00 H new ATOM 70 N ILE A 5 3.456 -0.138 0.955 1.00 0.00 N ATOM 71 CA ILE A 5 2.563 0.678 1.827 1.00 0.00 C ATOM 72 C ILE A 5 1.350 1.159 1.031 1.00 0.00 C ATOM 73 O ILE A 5 0.216 0.941 1.411 1.00 0.00 O ATOM 74 CB ILE A 5 3.417 1.863 2.273 1.00 0.00 C ATOM 75 CG1 ILE A 5 4.771 1.356 2.775 1.00 0.00 C ATOM 76 CG2 ILE A 5 2.703 2.610 3.401 1.00 0.00 C ATOM 77 CD1 ILE A 5 4.551 0.213 3.768 1.00 0.00 C ATOM 0 H ILE A 5 4.278 0.350 0.598 1.00 0.00 H new ATOM 0 HA ILE A 5 2.182 0.111 2.676 1.00 0.00 H new ATOM 0 HB ILE A 5 3.571 2.537 1.430 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.376 1.012 1.936 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.320 2.167 3.253 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.312 3.456 3.720 1.00 0.00 H new ATOM 0 HG22 ILE A 5 1.738 2.971 3.045 1.00 0.00 H new ATOM 0 HG23 ILE A 5 2.549 1.936 4.244 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.515 -0.149 4.126 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.962 0.572 4.612 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.019 -0.600 3.275 1.00 0.00 H new ATOM 89 N TRP A 6 1.583 1.808 -0.073 1.00 0.00 N ATOM 90 CA TRP A 6 0.452 2.305 -0.904 1.00 0.00 C ATOM 91 C TRP A 6 -0.441 1.139 -1.333 1.00 0.00 C ATOM 92 O TRP A 6 -1.636 1.285 -1.496 1.00 0.00 O ATOM 93 CB TRP A 6 1.130 2.942 -2.113 1.00 0.00 C ATOM 94 CG TRP A 6 2.209 3.858 -1.640 1.00 0.00 C ATOM 95 CD1 TRP A 6 2.179 4.555 -0.483 1.00 0.00 C ATOM 96 CD2 TRP A 6 3.478 4.173 -2.277 1.00 0.00 C ATOM 97 NE1 TRP A 6 3.349 5.280 -0.370 1.00 0.00 N ATOM 98 CE2 TRP A 6 4.182 5.081 -1.453 1.00 0.00 C ATOM 99 CE3 TRP A 6 4.079 3.764 -3.478 1.00 0.00 C ATOM 100 CZ2 TRP A 6 5.441 5.567 -1.809 1.00 0.00 C ATOM 101 CZ3 TRP A 6 5.346 4.250 -3.842 1.00 0.00 C ATOM 102 CH2 TRP A 6 6.024 5.152 -3.010 1.00 0.00 C ATOM 0 H TRP A 6 2.512 2.017 -0.438 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.190 3.007 -0.371 1.00 0.00 H new ATOM 0 HB2 TRP A 6 1.548 2.171 -2.760 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.401 3.494 -2.706 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.373 4.547 0.235 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.571 5.889 0.418 1.00 0.00 H new ATOM 0 HE3 TRP A 6 3.564 3.071 -4.127 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 5.961 6.258 -1.162 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 5.800 3.927 -4.767 1.00 0.00 H new ATOM 0 HH2 TRP A 6 6.996 5.526 -3.297 1.00 0.00 H new ATOM 113 N LYS A 7 0.132 -0.017 -1.515 1.00 0.00 N ATOM 114 CA LYS A 7 -0.679 -1.195 -1.932 1.00 0.00 C ATOM 115 C LYS A 7 -1.608 -1.624 -0.793 1.00 0.00 C ATOM 116 O LYS A 7 -2.685 -2.139 -1.017 1.00 0.00 O ATOM 117 CB LYS A 7 0.341 -2.293 -2.236 1.00 0.00 C ATOM 118 CG LYS A 7 -0.380 -3.635 -2.390 1.00 0.00 C ATOM 119 CD LYS A 7 0.044 -4.576 -1.262 1.00 0.00 C ATOM 120 CE LYS A 7 1.443 -5.124 -1.552 1.00 0.00 C ATOM 121 NZ LYS A 7 1.925 -5.657 -0.247 1.00 0.00 N ATOM 0 H LYS A 7 1.128 -0.198 -1.393 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.311 -0.978 -2.794 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.886 -2.054 -3.149 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.076 -2.353 -1.433 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.459 -3.485 -2.366 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.142 -4.079 -3.357 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.040 -4.045 -0.310 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.668 -5.396 -1.172 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.411 -5.906 -2.311 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.103 -4.342 -1.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.827 -6.156 -0.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.064 -4.871 0.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.221 -6.318 0.140 1.00 0.00 H new ATOM 135 N GLY A 8 -1.199 -1.408 0.426 1.00 0.00 N ATOM 136 CA GLY A 8 -2.057 -1.797 1.581 1.00 0.00 C ATOM 137 C GLY A 8 -3.155 -0.751 1.770 1.00 0.00 C ATOM 138 O GLY A 8 -4.148 -0.990 2.430 1.00 0.00 O ATOM 0 H GLY A 8 -0.307 -0.979 0.673 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.499 -2.778 1.406 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.455 -1.876 2.486 1.00 0.00 H new ATOM 142 N ILE A 9 -2.987 0.408 1.195 1.00 0.00 N ATOM 143 CA ILE A 9 -4.021 1.473 1.340 1.00 0.00 C ATOM 144 C ILE A 9 -5.242 1.142 0.480 1.00 0.00 C ATOM 145 O ILE A 9 -6.319 0.889 0.980 1.00 0.00 O ATOM 146 CB ILE A 9 -3.346 2.752 0.845 1.00 0.00 C ATOM 147 CG1 ILE A 9 -2.208 3.127 1.797 1.00 0.00 C ATOM 148 CG2 ILE A 9 -4.370 3.887 0.803 1.00 0.00 C ATOM 149 CD1 ILE A 9 -2.780 3.435 3.181 1.00 0.00 C ATOM 0 H ILE A 9 -2.177 0.664 0.630 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.373 1.571 2.367 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.946 2.588 -0.155 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.490 2.309 1.862 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.670 3.994 1.413 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.888 4.799 0.450 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.182 3.620 0.126 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.771 4.052 1.803 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.969 3.702 3.859 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.481 4.267 3.108 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.299 2.556 3.564 1.00 0.00 H new ATOM 161 N LYS A 10 -5.078 1.145 -0.812 1.00 0.00 N ATOM 162 CA LYS A 10 -6.225 0.833 -1.713 1.00 0.00 C ATOM 163 C LYS A 10 -6.711 -0.599 -1.476 1.00 0.00 C ATOM 164 O LYS A 10 -7.774 -0.985 -1.919 1.00 0.00 O ATOM 165 CB LYS A 10 -5.670 0.984 -3.130 1.00 0.00 C ATOM 166 CG LYS A 10 -4.604 -0.085 -3.378 1.00 0.00 C ATOM 167 CD LYS A 10 -5.242 -1.295 -4.064 1.00 0.00 C ATOM 168 CE LYS A 10 -4.174 -2.060 -4.849 1.00 0.00 C ATOM 169 NZ LYS A 10 -4.920 -2.748 -5.940 1.00 0.00 N ATOM 0 H LYS A 10 -4.198 1.350 -1.286 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.077 1.490 -1.538 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.474 0.886 -3.859 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.241 1.978 -3.260 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.806 0.320 -4.000 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.150 -0.387 -2.434 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.700 -1.948 -3.321 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.037 -0.969 -4.734 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.419 -1.384 -5.251 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.654 -2.776 -4.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.255 -3.295 -6.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.627 -3.389 -5.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.400 -2.040 -6.532 1.00 0.00 H new ATOM 183 N SER A 11 -5.940 -1.390 -0.780 1.00 0.00 N ATOM 184 CA SER A 11 -6.359 -2.797 -0.517 1.00 0.00 C ATOM 185 C SER A 11 -7.292 -2.854 0.695 1.00 0.00 C ATOM 186 O SER A 11 -8.112 -3.742 0.818 1.00 0.00 O ATOM 187 CB SER A 11 -5.060 -3.550 -0.230 1.00 0.00 C ATOM 188 OG SER A 11 -5.366 -4.886 0.147 1.00 0.00 O ATOM 0 H SER A 11 -5.039 -1.123 -0.383 1.00 0.00 H new ATOM 0 HA SER A 11 -6.904 -3.229 -1.356 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.421 -3.546 -1.113 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.506 -3.053 0.566 1.00 0.00 H new ATOM 0 HG SER A 11 -4.535 -5.373 0.330 1.00 0.00 H new ATOM 194 N LEU A 12 -7.173 -1.915 1.592 1.00 0.00 N ATOM 195 CA LEU A 12 -8.053 -1.917 2.796 1.00 0.00 C ATOM 196 C LEU A 12 -9.386 -1.233 2.479 1.00 0.00 C ATOM 197 O LEU A 12 -10.389 -1.482 3.117 1.00 0.00 O ATOM 198 CB LEU A 12 -7.281 -1.123 3.851 1.00 0.00 C ATOM 199 CG LEU A 12 -7.583 -1.691 5.238 1.00 0.00 C ATOM 200 CD1 LEU A 12 -9.096 -1.732 5.456 1.00 0.00 C ATOM 201 CD2 LEU A 12 -7.013 -3.107 5.343 1.00 0.00 C ATOM 0 H LEU A 12 -6.505 -1.146 1.544 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.287 -2.926 3.135 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.211 -1.175 3.650 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.563 -0.071 3.808 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.125 -1.057 5.998 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.310 -2.137 6.445 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -9.502 -0.723 5.381 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.556 -2.365 4.697 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.228 -3.513 6.331 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.470 -3.741 4.583 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.934 -3.077 5.189 1.00 0.00 H new ATOM 213 N PHE A 13 -9.402 -0.374 1.498 1.00 0.00 N ATOM 214 CA PHE A 13 -10.671 0.325 1.140 1.00 0.00 C ATOM 215 C PHE A 13 -11.775 -0.696 0.850 1.00 0.00 C ATOM 216 O PHE A 13 -12.660 -0.902 1.658 1.00 0.00 O ATOM 217 CB PHE A 13 -10.338 1.127 -0.119 1.00 0.00 C ATOM 218 CG PHE A 13 -10.574 2.595 0.144 1.00 0.00 C ATOM 219 CD1 PHE A 13 -9.593 3.356 0.791 1.00 0.00 C ATOM 220 CD2 PHE A 13 -11.773 3.195 -0.259 1.00 0.00 C ATOM 221 CE1 PHE A 13 -9.812 4.718 1.036 1.00 0.00 C ATOM 222 CE2 PHE A 13 -11.992 4.556 -0.014 1.00 0.00 C ATOM 223 CZ PHE A 13 -11.010 5.317 0.632 1.00 0.00 C ATOM 0 H PHE A 13 -8.593 -0.125 0.929 1.00 0.00 H new ATOM 0 HA PHE A 13 -11.033 0.962 1.946 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -9.300 0.960 -0.406 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.957 0.791 -0.951 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.668 2.893 1.101 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -12.529 2.608 -0.759 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.056 5.305 1.537 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.918 5.019 -0.323 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.178 6.367 0.819 1.00 0.00 H new