USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 132 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 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 166:sc= -0.0319 (180deg=-0.237) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 5.486 1.958 2.143 1.00 25.00 N ATOM 30 CA LEU A 3 5.615 1.731 3.578 1.00 25.00 C ATOM 31 C LEU A 3 6.159 0.336 3.831 1.00 25.00 C ATOM 32 O LEU A 3 7.028 0.170 4.649 1.00 25.00 O ATOM 33 CB LEU A 3 4.263 1.897 4.286 1.00 25.00 C ATOM 34 CG LEU A 3 4.267 1.673 5.817 1.00 25.00 C ATOM 35 CD1 LEU A 3 5.146 2.692 6.547 1.00 25.00 C ATOM 36 CD2 LEU A 3 2.845 1.765 6.334 1.00 25.00 C ATOM 0 HA LEU A 3 6.306 2.472 3.981 1.00 25.00 H new ATOM 0 HB2 LEU A 3 3.892 2.902 4.087 1.00 25.00 H new ATOM 0 HB3 LEU A 3 3.553 1.201 3.839 1.00 25.00 H new ATOM 0 HG LEU A 3 4.683 0.684 6.012 1.00 25.00 H new ATOM 0 HD11 LEU A 3 5.118 2.495 7.619 1.00 25.00 H new ATOM 0 HD12 LEU A 3 6.172 2.609 6.190 1.00 25.00 H new ATOM 0 HD13 LEU A 3 4.774 3.698 6.353 1.00 25.00 H new ATOM 0 HD21 LEU A 3 2.839 1.608 7.413 1.00 25.00 H new ATOM 0 HD22 LEU A 3 2.439 2.751 6.108 1.00 25.00 H new ATOM 0 HD23 LEU A 3 2.233 1.002 5.853 1.00 25.00 H new ATOM 48 N SER A 4 5.665 -0.654 3.101 1.00 25.00 N ATOM 49 CA SER A 4 6.053 -2.057 3.322 1.00 25.00 C ATOM 50 C SER A 4 7.564 -2.301 3.235 1.00 25.00 C ATOM 51 O SER A 4 8.109 -3.127 3.973 1.00 25.00 O ATOM 52 CB SER A 4 5.332 -2.951 2.309 1.00 25.00 C ATOM 53 OG SER A 4 5.549 -4.328 2.579 1.00 25.00 O ATOM 0 H SER A 4 4.992 -0.520 2.346 1.00 25.00 H new ATOM 0 HA SER A 4 5.758 -2.304 4.342 1.00 25.00 H new ATOM 0 HB2 SER A 4 4.263 -2.739 2.332 1.00 25.00 H new ATOM 0 HB3 SER A 4 5.681 -2.717 1.303 1.00 25.00 H new ATOM 0 HG SER A 4 5.074 -4.870 1.915 1.00 25.00 H new ATOM 59 N SER A 5 8.246 -1.574 2.359 1.00 25.00 N ATOM 60 CA SER A 5 9.693 -1.733 2.214 1.00 25.00 C ATOM 61 C SER A 5 10.400 -1.274 3.487 1.00 25.00 C ATOM 62 O SER A 5 11.219 -2.001 4.060 1.00 25.00 O ATOM 63 CB SER A 5 10.192 -0.929 1.008 1.00 25.00 C ATOM 64 OG SER A 5 11.579 -1.118 0.812 1.00 25.00 O ATOM 0 H SER A 5 7.829 -0.876 1.743 1.00 25.00 H new ATOM 0 HA SER A 5 9.919 -2.786 2.049 1.00 25.00 H new ATOM 0 HB2 SER A 5 9.650 -1.235 0.113 1.00 25.00 H new ATOM 0 HB3 SER A 5 9.984 0.130 1.161 1.00 25.00 H new ATOM 0 HG SER A 5 11.874 -0.597 0.036 1.00 25.00 H new ATOM 70 N LEU A 6 10.046 -0.089 3.965 1.00 25.00 N ATOM 71 CA LEU A 6 10.621 0.449 5.192 1.00 25.00 C ATOM 72 C LEU A 6 10.167 -0.382 6.391 1.00 25.00 C ATOM 73 O LEU A 6 10.932 -0.631 7.316 1.00 25.00 O ATOM 74 CB LEU A 6 10.164 1.901 5.373 1.00 25.00 C ATOM 75 CG LEU A 6 10.925 2.650 6.473 1.00 25.00 C ATOM 76 CD1 LEU A 6 12.210 3.276 5.910 1.00 25.00 C ATOM 77 CD2 LEU A 6 10.045 3.722 7.093 1.00 25.00 C ATOM 0 H LEU A 6 9.360 0.521 3.520 1.00 25.00 H new ATOM 0 HA LEU A 6 11.708 0.411 5.125 1.00 25.00 H new ATOM 0 HB2 LEU A 6 10.288 2.433 4.430 1.00 25.00 H new ATOM 0 HB3 LEU A 6 9.099 1.912 5.607 1.00 25.00 H new ATOM 0 HG LEU A 6 11.199 1.934 7.248 1.00 25.00 H new ATOM 0 HD11 LEU A 6 12.737 3.803 6.705 1.00 25.00 H new ATOM 0 HD12 LEU A 6 12.851 2.491 5.508 1.00 25.00 H new ATOM 0 HD13 LEU A 6 11.955 3.978 5.116 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.601 4.244 7.872 1.00 25.00 H new ATOM 0 HD22 LEU A 6 9.742 4.433 6.325 1.00 25.00 H new ATOM 0 HD23 LEU A 6 9.159 3.259 7.528 1.00 25.00 H new ATOM 89 N TRP A 7 8.928 -0.837 6.344 1.00 25.00 N ATOM 90 CA TRP A 7 8.331 -1.633 7.408 1.00 25.00 C ATOM 91 C TRP A 7 9.110 -2.916 7.636 1.00 25.00 C ATOM 92 O TRP A 7 9.443 -3.254 8.762 1.00 25.00 O ATOM 93 CB TRP A 7 6.885 -1.961 7.051 1.00 25.00 C ATOM 94 CG TRP A 7 6.130 -2.503 8.193 1.00 25.00 C ATOM 95 CD1 TRP A 7 5.299 -1.817 9.017 1.00 25.00 C ATOM 96 CD2 TRP A 7 6.110 -3.858 8.665 1.00 25.00 C ATOM 97 NE1 TRP A 7 4.765 -2.619 9.971 1.00 25.00 N ATOM 98 CE2 TRP A 7 5.247 -3.890 9.801 1.00 25.00 C ATOM 99 CE3 TRP A 7 6.745 -5.053 8.262 1.00 25.00 C ATOM 100 CZ2 TRP A 7 5.012 -5.078 10.534 1.00 25.00 C ATOM 101 CZ3 TRP A 7 6.497 -6.242 8.984 1.00 25.00 C ATOM 102 CH2 TRP A 7 5.636 -6.240 10.113 1.00 25.00 C ATOM 0 H TRP A 7 8.299 -0.664 5.560 1.00 25.00 H new ATOM 0 HA TRP A 7 8.360 -1.052 8.330 1.00 25.00 H new ATOM 0 HB2 TRP A 7 6.391 -1.060 6.688 1.00 25.00 H new ATOM 0 HB3 TRP A 7 6.871 -2.683 6.235 1.00 25.00 H new ATOM 0 HD1 TRP A 7 5.089 -0.762 8.925 1.00 25.00 H new ATOM 0 HE1 TRP A 7 4.111 -2.324 10.696 1.00 25.00 H new ATOM 0 HE3 TRP A 7 7.412 -5.058 7.413 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 4.364 -5.078 11.398 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 6.968 -7.163 8.673 1.00 25.00 H new ATOM 0 HH2 TRP A 7 5.465 -7.160 10.652 1.00 25.00 H new ATOM 113 N LYS A 8 9.440 -3.640 6.575 1.00 25.00 N ATOM 114 CA LYS A 8 10.208 -4.881 6.742 1.00 25.00 C ATOM 115 C LYS A 8 11.629 -4.578 7.201 1.00 25.00 C ATOM 116 O LYS A 8 12.255 -5.396 7.869 1.00 25.00 O ATOM 117 CB LYS A 8 10.213 -5.691 5.452 1.00 25.00 C ATOM 118 CG LYS A 8 8.866 -6.354 5.168 1.00 25.00 C ATOM 119 CD LYS A 8 8.975 -7.324 4.000 1.00 25.00 C ATOM 120 CE LYS A 8 7.628 -7.981 3.699 1.00 25.00 C ATOM 121 NZ LYS A 8 7.749 -8.997 2.586 1.00 25.00 N ATOM 0 H LYS A 8 9.199 -3.405 5.612 1.00 25.00 H new ATOM 0 HA LYS A 8 9.725 -5.480 7.514 1.00 25.00 H new ATOM 0 HB2 LYS A 8 10.475 -5.039 4.619 1.00 25.00 H new ATOM 0 HB3 LYS A 8 10.985 -6.458 5.512 1.00 25.00 H new ATOM 0 HG2 LYS A 8 8.523 -6.885 6.056 1.00 25.00 H new ATOM 0 HG3 LYS A 8 8.120 -5.591 4.944 1.00 25.00 H new ATOM 0 HD2 LYS A 8 9.330 -6.794 3.116 1.00 25.00 H new ATOM 0 HD3 LYS A 8 9.714 -8.092 4.229 1.00 25.00 H new ATOM 0 HE2 LYS A 8 7.249 -8.467 4.598 1.00 25.00 H new ATOM 0 HE3 LYS A 8 6.903 -7.217 3.420 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 6.819 -9.426 2.405 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 8.088 -8.527 1.722 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 8.423 -9.738 2.864 1.00 25.00 H new ATOM 135 N LYS A 9 12.125 -3.392 6.884 1.00 25.00 N ATOM 136 CA LYS A 9 13.451 -2.968 7.344 1.00 25.00 C ATOM 137 C LYS A 9 13.428 -2.766 8.867 1.00 25.00 C ATOM 138 O LYS A 9 14.307 -3.261 9.575 1.00 25.00 O ATOM 139 CB LYS A 9 13.853 -1.672 6.617 1.00 25.00 C ATOM 140 CG LYS A 9 15.344 -1.520 6.334 1.00 25.00 C ATOM 141 CD LYS A 9 16.107 -0.919 7.515 1.00 25.00 C ATOM 142 CE LYS A 9 17.568 -0.621 7.141 1.00 25.00 C ATOM 143 NZ LYS A 9 17.674 0.461 6.085 1.00 25.00 N ATOM 0 H LYS A 9 11.636 -2.703 6.312 1.00 25.00 H new ATOM 0 HA LYS A 9 14.190 -3.736 7.114 1.00 25.00 H new ATOM 0 HB2 LYS A 9 13.313 -1.623 5.671 1.00 25.00 H new ATOM 0 HB3 LYS A 9 13.525 -0.822 7.216 1.00 25.00 H new ATOM 0 HG2 LYS A 9 15.766 -2.496 6.092 1.00 25.00 H new ATOM 0 HG3 LYS A 9 15.481 -0.887 5.457 1.00 25.00 H new ATOM 0 HD2 LYS A 9 15.617 -0.000 7.838 1.00 25.00 H new ATOM 0 HD3 LYS A 9 16.078 -1.609 8.358 1.00 25.00 H new ATOM 0 HE2 LYS A 9 18.115 -0.313 8.032 1.00 25.00 H new ATOM 0 HE3 LYS A 9 18.042 -1.532 6.776 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 18.656 0.799 6.031 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 17.390 0.075 5.162 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 17.049 1.253 6.336 1.00 25.00 H new ATOM 157 N LEU A 10 12.419 -2.069 9.375 1.00 25.00 N ATOM 158 CA LEU A 10 12.291 -1.837 10.825 1.00 25.00 C ATOM 159 C LEU A 10 11.807 -3.085 11.569 1.00 25.00 C ATOM 160 O LEU A 10 12.046 -3.228 12.765 1.00 25.00 O ATOM 161 CB LEU A 10 11.406 -0.606 11.125 1.00 25.00 C ATOM 162 CG LEU A 10 9.933 -0.584 10.682 1.00 25.00 C ATOM 163 CD1 LEU A 10 8.997 -1.283 11.663 1.00 25.00 C ATOM 164 CD2 LEU A 10 9.485 0.865 10.506 1.00 25.00 C ATOM 0 H LEU A 10 11.676 -1.652 8.814 1.00 25.00 H new ATOM 0 HA LEU A 10 13.290 -1.618 11.203 1.00 25.00 H new ATOM 0 HB2 LEU A 10 11.421 -0.453 12.204 1.00 25.00 H new ATOM 0 HB3 LEU A 10 11.892 0.259 10.673 1.00 25.00 H new ATOM 0 HG LEU A 10 9.875 -1.133 9.742 1.00 25.00 H new ATOM 0 HD11 LEU A 10 7.974 -1.231 11.290 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.293 -2.327 11.767 1.00 25.00 H new ATOM 0 HD13 LEU A 10 9.055 -0.791 12.634 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.441 0.888 10.192 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.591 1.396 11.452 1.00 25.00 H new ATOM 0 HD23 LEU A 10 10.102 1.347 9.748 1.00 25.00 H new ATOM 176 N LYS A 11 11.184 -4.017 10.850 1.00 25.00 N ATOM 177 CA LYS A 11 10.732 -5.298 11.421 1.00 25.00 C ATOM 178 C LYS A 11 11.860 -6.058 12.106 1.00 25.00 C ATOM 179 O LYS A 11 11.616 -6.878 12.971 1.00 25.00 O ATOM 180 CB LYS A 11 10.105 -6.182 10.336 1.00 25.00 C ATOM 181 CG LYS A 11 9.299 -7.371 10.869 1.00 25.00 C ATOM 182 CD LYS A 11 9.679 -8.696 10.206 1.00 25.00 C ATOM 183 CE LYS A 11 10.985 -9.237 10.774 1.00 25.00 C ATOM 184 NZ LYS A 11 11.308 -10.619 10.269 1.00 25.00 N ATOM 0 H LYS A 11 10.976 -3.912 9.857 1.00 25.00 H new ATOM 0 HA LYS A 11 9.984 -5.057 12.176 1.00 25.00 H new ATOM 0 HB2 LYS A 11 9.453 -5.566 9.716 1.00 25.00 H new ATOM 0 HB3 LYS A 11 10.898 -6.558 9.689 1.00 25.00 H new ATOM 0 HG2 LYS A 11 9.451 -7.453 11.945 1.00 25.00 H new ATOM 0 HG3 LYS A 11 8.237 -7.183 10.711 1.00 25.00 H new ATOM 0 HD2 LYS A 11 8.883 -9.424 10.359 1.00 25.00 H new ATOM 0 HD3 LYS A 11 9.778 -8.553 9.130 1.00 25.00 H new ATOM 0 HE2 LYS A 11 11.798 -8.560 10.513 1.00 25.00 H new ATOM 0 HE3 LYS A 11 10.923 -9.257 11.862 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 12.205 -10.940 10.686 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 10.547 -11.274 10.539 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 11.395 -10.598 9.233 1.00 25.00 H new ATOM 198 N LYS A 12 13.103 -5.793 11.734 1.00 25.00 N ATOM 199 CA LYS A 12 14.231 -6.439 12.414 1.00 25.00 C ATOM 200 C LYS A 12 14.225 -6.146 13.919 1.00 25.00 C ATOM 201 O LYS A 12 14.641 -6.977 14.708 1.00 25.00 O ATOM 202 CB LYS A 12 15.565 -6.009 11.805 1.00 25.00 C ATOM 203 CG LYS A 12 16.628 -7.106 11.921 1.00 25.00 C ATOM 204 CD LYS A 12 18.039 -6.611 11.592 1.00 25.00 C ATOM 205 CE LYS A 12 18.677 -5.894 12.796 1.00 25.00 C ATOM 206 NZ LYS A 12 20.119 -5.544 12.523 1.00 25.00 N ATOM 0 H LYS A 12 13.360 -5.152 10.984 1.00 25.00 H new ATOM 0 HA LYS A 12 14.113 -7.513 12.273 1.00 25.00 H new ATOM 0 HB2 LYS A 12 15.419 -5.755 10.755 1.00 25.00 H new ATOM 0 HB3 LYS A 12 15.918 -5.107 12.305 1.00 25.00 H new ATOM 0 HG2 LYS A 12 16.617 -7.508 12.934 1.00 25.00 H new ATOM 0 HG3 LYS A 12 16.371 -7.925 11.250 1.00 25.00 H new ATOM 0 HD2 LYS A 12 18.663 -7.455 11.297 1.00 25.00 H new ATOM 0 HD3 LYS A 12 17.999 -5.931 10.741 1.00 25.00 H new ATOM 0 HE2 LYS A 12 18.116 -4.987 13.021 1.00 25.00 H new ATOM 0 HE3 LYS A 12 18.616 -6.533 13.677 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 20.522 -5.062 13.352 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 20.657 -6.413 12.332 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 20.173 -4.915 11.697 1.00 25.00 H new ATOM 220 N ILE A 13 13.751 -4.968 14.297 1.00 25.00 N ATOM 221 CA ILE A 13 13.638 -4.589 15.708 1.00 25.00 C ATOM 222 C ILE A 13 12.435 -5.294 16.342 1.00 25.00 C ATOM 223 O ILE A 13 12.485 -5.709 17.484 1.00 25.00 O ATOM 224 CB ILE A 13 13.468 -3.039 15.855 1.00 25.00 C ATOM 225 CG1 ILE A 13 14.617 -2.289 15.143 1.00 25.00 C ATOM 226 CG2 ILE A 13 13.394 -2.627 17.342 1.00 25.00 C ATOM 227 CD1 ILE A 13 16.050 -2.601 15.651 1.00 25.00 C ATOM 0 H ILE A 13 13.435 -4.250 13.645 1.00 25.00 H new ATOM 0 HA ILE A 13 14.553 -4.892 16.218 1.00 25.00 H new ATOM 0 HB ILE A 13 12.528 -2.761 15.378 1.00 25.00 H new ATOM 0 HG12 ILE A 13 14.571 -2.521 14.079 1.00 25.00 H new ATOM 0 HG13 ILE A 13 14.442 -1.218 15.243 1.00 25.00 H new ATOM 0 HG21 ILE A 13 13.276 -1.546 17.415 1.00 25.00 H new ATOM 0 HG22 ILE A 13 12.542 -3.117 17.813 1.00 25.00 H new ATOM 0 HG23 ILE A 13 14.311 -2.927 17.849 1.00 25.00 H new ATOM 0 HD11 ILE A 13 16.773 -2.019 15.080 1.00 25.00 H new ATOM 0 HD12 ILE A 13 16.127 -2.340 16.707 1.00 25.00 H new ATOM 0 HD13 ILE A 13 16.258 -3.663 15.524 1.00 25.00 H new ATOM 239 N ILE A 14 11.368 -5.459 15.573 1.00 25.00 N ATOM 240 CA ILE A 14 10.152 -6.151 16.044 1.00 25.00 C ATOM 241 C ILE A 14 10.493 -7.620 16.336 1.00 25.00 C ATOM 242 O ILE A 14 9.935 -8.249 17.223 1.00 25.00 O ATOM 243 CB ILE A 14 9.005 -6.057 14.969 1.00 25.00 C ATOM 244 CG1 ILE A 14 8.695 -4.573 14.669 1.00 25.00 C ATOM 245 CG2 ILE A 14 7.718 -6.783 15.452 1.00 25.00 C ATOM 246 CD1 ILE A 14 7.588 -4.334 13.611 1.00 25.00 C ATOM 0 H ILE A 14 11.309 -5.124 14.611 1.00 25.00 H new ATOM 0 HA ILE A 14 9.796 -5.671 16.955 1.00 25.00 H new ATOM 0 HB ILE A 14 9.347 -6.551 14.059 1.00 25.00 H new ATOM 0 HG12 ILE A 14 8.400 -4.085 15.598 1.00 25.00 H new ATOM 0 HG13 ILE A 14 9.610 -4.088 14.330 1.00 25.00 H new ATOM 0 HG21 ILE A 14 6.945 -6.700 14.688 1.00 25.00 H new ATOM 0 HG22 ILE A 14 7.939 -7.835 15.632 1.00 25.00 H new ATOM 0 HG23 ILE A 14 7.366 -6.324 16.376 1.00 25.00 H new ATOM 0 HD11 ILE A 14 7.444 -3.263 13.471 1.00 25.00 H new ATOM 0 HD12 ILE A 14 7.885 -4.787 12.665 1.00 25.00 H new ATOM 0 HD13 ILE A 14 6.656 -4.784 13.952 1.00 25.00 H new ATOM 258 N ALA A 15 11.444 -8.141 15.579 1.00 25.00 N ATOM 259 CA ALA A 15 11.906 -9.521 15.727 1.00 25.00 C ATOM 260 C ALA A 15 12.836 -9.735 16.932 1.00 25.00 C ATOM 261 O ALA A 15 13.355 -10.838 17.118 1.00 25.00 O ATOM 262 CB ALA A 15 12.624 -9.952 14.437 1.00 25.00 C ATOM 0 H ALA A 15 11.922 -7.622 14.842 1.00 25.00 H new ATOM 0 HA ALA A 15 11.023 -10.133 15.909 1.00 25.00 H new ATOM 0 HB1 ALA A 15 12.971 -10.980 14.540 1.00 25.00 H new ATOM 0 HB2 ALA A 15 11.933 -9.885 13.596 1.00 25.00 H new ATOM 0 HB3 ALA A 15 13.477 -9.297 14.259 1.00 25.00 H new