USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=4 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+ -150:sc= 0 (180deg=-0.0238) USER MOD Single : A 11 LYS NZ :NH3+ 175:sc=-0.00757 (180deg=-0.076) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 5.225 1.916 2.132 1.00 25.00 N ATOM 30 CA LEU A 3 5.593 1.774 3.541 1.00 25.00 C ATOM 31 C LEU A 3 6.225 0.414 3.804 1.00 25.00 C ATOM 32 O LEU A 3 7.058 0.276 4.683 1.00 25.00 O ATOM 33 CB LEU A 3 4.342 1.934 4.425 1.00 25.00 C ATOM 34 CG LEU A 3 4.510 1.810 5.960 1.00 25.00 C ATOM 35 CD1 LEU A 3 5.514 2.829 6.510 1.00 25.00 C ATOM 36 CD2 LEU A 3 3.152 2.017 6.628 1.00 25.00 C ATOM 0 HA LEU A 3 6.320 2.550 3.783 1.00 25.00 H new ATOM 0 HB2 LEU A 3 3.909 2.912 4.215 1.00 25.00 H new ATOM 0 HB3 LEU A 3 3.613 1.188 4.108 1.00 25.00 H new ATOM 0 HG LEU A 3 4.897 0.815 6.180 1.00 25.00 H new ATOM 0 HD11 LEU A 3 5.602 2.707 7.590 1.00 25.00 H new ATOM 0 HD12 LEU A 3 6.487 2.667 6.047 1.00 25.00 H new ATOM 0 HD13 LEU A 3 5.168 3.838 6.286 1.00 25.00 H new ATOM 0 HD21 LEU A 3 3.261 1.931 7.709 1.00 25.00 H new ATOM 0 HD22 LEU A 3 2.771 3.008 6.379 1.00 25.00 H new ATOM 0 HD23 LEU A 3 2.453 1.260 6.273 1.00 25.00 H new ATOM 48 N SER A 4 5.811 -0.589 3.049 1.00 25.00 N ATOM 49 CA SER A 4 6.197 -1.968 3.316 1.00 25.00 C ATOM 50 C SER A 4 7.696 -2.273 3.261 1.00 25.00 C ATOM 51 O SER A 4 8.147 -3.179 3.959 1.00 25.00 O ATOM 52 CB SER A 4 5.463 -2.880 2.342 1.00 25.00 C ATOM 53 OG SER A 4 4.091 -2.519 2.293 1.00 25.00 O ATOM 0 H SER A 4 5.202 -0.474 2.239 1.00 25.00 H new ATOM 0 HA SER A 4 5.916 -2.148 4.354 1.00 25.00 H new ATOM 0 HB2 SER A 4 5.906 -2.800 1.349 1.00 25.00 H new ATOM 0 HB3 SER A 4 5.565 -3.919 2.654 1.00 25.00 H new ATOM 0 HG SER A 4 3.621 -3.106 1.665 1.00 25.00 H new ATOM 59 N SER A 5 8.483 -1.539 2.477 1.00 25.00 N ATOM 60 CA SER A 5 9.932 -1.806 2.449 1.00 25.00 C ATOM 61 C SER A 5 10.536 -1.382 3.773 1.00 25.00 C ATOM 62 O SER A 5 11.147 -2.187 4.478 1.00 25.00 O ATOM 63 CB SER A 5 10.637 -1.031 1.331 1.00 25.00 C ATOM 64 OG SER A 5 12.024 -1.363 1.280 1.00 25.00 O ATOM 0 H SER A 5 8.165 -0.782 1.872 1.00 25.00 H new ATOM 0 HA SER A 5 10.069 -2.872 2.269 1.00 25.00 H new ATOM 0 HB2 SER A 5 10.169 -1.259 0.373 1.00 25.00 H new ATOM 0 HB3 SER A 5 10.521 0.040 1.496 1.00 25.00 H new ATOM 0 HG SER A 5 12.455 -0.859 0.559 1.00 25.00 H new ATOM 70 N LEU A 6 10.241 -0.151 4.169 1.00 25.00 N ATOM 71 CA LEU A 6 10.737 0.394 5.424 1.00 25.00 C ATOM 72 C LEU A 6 10.160 -0.397 6.586 1.00 25.00 C ATOM 73 O LEU A 6 10.833 -0.657 7.572 1.00 25.00 O ATOM 74 CB LEU A 6 10.366 1.877 5.523 1.00 25.00 C ATOM 75 CG LEU A 6 11.365 2.762 6.289 1.00 25.00 C ATOM 76 CD1 LEU A 6 11.119 4.225 5.914 1.00 25.00 C ATOM 77 CD2 LEU A 6 11.267 2.610 7.808 1.00 25.00 C ATOM 0 H LEU A 6 9.657 0.492 3.635 1.00 25.00 H new ATOM 0 HA LEU A 6 11.823 0.312 5.461 1.00 25.00 H new ATOM 0 HB2 LEU A 6 10.256 2.274 4.514 1.00 25.00 H new ATOM 0 HB3 LEU A 6 9.392 1.958 6.005 1.00 25.00 H new ATOM 0 HG LEU A 6 12.366 2.439 6.003 1.00 25.00 H new ATOM 0 HD11 LEU A 6 11.822 4.862 6.451 1.00 25.00 H new ATOM 0 HD12 LEU A 6 11.260 4.354 4.841 1.00 25.00 H new ATOM 0 HD13 LEU A 6 10.100 4.503 6.182 1.00 25.00 H new ATOM 0 HD21 LEU A 6 11.998 3.261 8.287 1.00 25.00 H new ATOM 0 HD22 LEU A 6 10.265 2.886 8.137 1.00 25.00 H new ATOM 0 HD23 LEU A 6 11.468 1.575 8.084 1.00 25.00 H new ATOM 89 N TRP A 7 8.922 -0.833 6.442 1.00 25.00 N ATOM 90 CA TRP A 7 8.277 -1.645 7.459 1.00 25.00 C ATOM 91 C TRP A 7 9.032 -2.954 7.677 1.00 25.00 C ATOM 92 O TRP A 7 9.290 -3.344 8.803 1.00 25.00 O ATOM 93 CB TRP A 7 6.833 -1.931 7.061 1.00 25.00 C ATOM 94 CG TRP A 7 6.052 -2.495 8.170 1.00 25.00 C ATOM 95 CD1 TRP A 7 5.238 -1.830 9.010 1.00 25.00 C ATOM 96 CD2 TRP A 7 6.005 -3.868 8.589 1.00 25.00 C ATOM 97 NE1 TRP A 7 4.685 -2.659 9.937 1.00 25.00 N ATOM 98 CE2 TRP A 7 5.145 -3.931 9.721 1.00 25.00 C ATOM 99 CE3 TRP A 7 6.604 -5.054 8.124 1.00 25.00 C ATOM 100 CZ2 TRP A 7 4.891 -5.139 10.403 1.00 25.00 C ATOM 101 CZ3 TRP A 7 6.347 -6.261 8.796 1.00 25.00 C ATOM 102 CH2 TRP A 7 5.502 -6.292 9.930 1.00 25.00 C ATOM 0 H TRP A 7 8.340 -0.638 5.627 1.00 25.00 H new ATOM 0 HA TRP A 7 8.287 -1.089 8.396 1.00 25.00 H new ATOM 0 HB2 TRP A 7 6.363 -1.009 6.720 1.00 25.00 H new ATOM 0 HB3 TRP A 7 6.820 -2.625 6.220 1.00 25.00 H new ATOM 0 HD1 TRP A 7 5.047 -0.768 8.955 1.00 25.00 H new ATOM 0 HE1 TRP A 7 4.035 -2.379 10.672 1.00 25.00 H new ATOM 0 HE3 TRP A 7 7.253 -5.036 7.261 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 4.242 -5.166 11.266 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 6.800 -7.176 8.443 1.00 25.00 H new ATOM 0 HH2 TRP A 7 5.329 -7.230 10.437 1.00 25.00 H new ATOM 113 N LYS A 8 9.410 -3.638 6.606 1.00 25.00 N ATOM 114 CA LYS A 8 10.163 -4.887 6.749 1.00 25.00 C ATOM 115 C LYS A 8 11.594 -4.602 7.199 1.00 25.00 C ATOM 116 O LYS A 8 12.193 -5.405 7.906 1.00 25.00 O ATOM 117 CB LYS A 8 10.149 -5.677 5.443 1.00 25.00 C ATOM 118 CG LYS A 8 8.764 -6.272 5.125 1.00 25.00 C ATOM 119 CD LYS A 8 8.727 -6.939 3.741 1.00 25.00 C ATOM 120 CE LYS A 8 9.573 -8.218 3.674 1.00 25.00 C ATOM 121 NZ LYS A 8 9.540 -8.815 2.288 1.00 25.00 N ATOM 0 H LYS A 8 9.215 -3.361 5.644 1.00 25.00 H new ATOM 0 HA LYS A 8 9.681 -5.494 7.515 1.00 25.00 H new ATOM 0 HB2 LYS A 8 10.457 -5.025 4.625 1.00 25.00 H new ATOM 0 HB3 LYS A 8 10.881 -6.482 5.502 1.00 25.00 H new ATOM 0 HG2 LYS A 8 8.501 -7.005 5.888 1.00 25.00 H new ATOM 0 HG3 LYS A 8 8.012 -5.484 5.168 1.00 25.00 H new ATOM 0 HD2 LYS A 8 7.695 -7.178 3.485 1.00 25.00 H new ATOM 0 HD3 LYS A 8 9.085 -6.232 2.992 1.00 25.00 H new ATOM 0 HE2 LYS A 8 10.602 -7.993 3.953 1.00 25.00 H new ATOM 0 HE3 LYS A 8 9.199 -8.944 4.396 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 10.119 -9.679 2.268 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 8.559 -9.050 2.035 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 9.919 -8.128 1.605 1.00 25.00 H new ATOM 135 N LYS A 9 12.115 -3.439 6.841 1.00 25.00 N ATOM 136 CA LYS A 9 13.442 -3.009 7.289 1.00 25.00 C ATOM 137 C LYS A 9 13.440 -2.857 8.811 1.00 25.00 C ATOM 138 O LYS A 9 14.309 -3.383 9.506 1.00 25.00 O ATOM 139 CB LYS A 9 13.776 -1.668 6.622 1.00 25.00 C ATOM 140 CG LYS A 9 15.238 -1.400 6.386 1.00 25.00 C ATOM 141 CD LYS A 9 15.395 0.026 5.847 1.00 25.00 C ATOM 142 CE LYS A 9 16.543 0.147 4.854 1.00 25.00 C ATOM 143 NZ LYS A 9 16.157 -0.490 3.534 1.00 25.00 N ATOM 0 H LYS A 9 11.640 -2.768 6.238 1.00 25.00 H new ATOM 0 HA LYS A 9 14.193 -3.749 7.012 1.00 25.00 H new ATOM 0 HB2 LYS A 9 13.258 -1.621 5.664 1.00 25.00 H new ATOM 0 HB3 LYS A 9 13.374 -0.866 7.241 1.00 25.00 H new ATOM 0 HG2 LYS A 9 15.798 -1.517 7.314 1.00 25.00 H new ATOM 0 HG3 LYS A 9 15.644 -2.120 5.675 1.00 25.00 H new ATOM 0 HD2 LYS A 9 14.467 0.334 5.365 1.00 25.00 H new ATOM 0 HD3 LYS A 9 15.564 0.710 6.679 1.00 25.00 H new ATOM 0 HE2 LYS A 9 16.793 1.197 4.701 1.00 25.00 H new ATOM 0 HE3 LYS A 9 17.433 -0.338 5.254 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 17.008 -0.863 3.067 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 15.487 -1.267 3.706 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 15.710 0.223 2.922 1.00 25.00 H new ATOM 157 N LEU A 10 12.435 -2.159 9.323 1.00 25.00 N ATOM 158 CA LEU A 10 12.293 -1.918 10.760 1.00 25.00 C ATOM 159 C LEU A 10 11.805 -3.168 11.492 1.00 25.00 C ATOM 160 O LEU A 10 12.011 -3.293 12.691 1.00 25.00 O ATOM 161 CB LEU A 10 11.410 -0.684 11.037 1.00 25.00 C ATOM 162 CG LEU A 10 9.877 -0.806 11.094 1.00 25.00 C ATOM 163 CD1 LEU A 10 9.390 -1.034 12.524 1.00 25.00 C ATOM 164 CD2 LEU A 10 9.239 0.471 10.548 1.00 25.00 C ATOM 0 H LEU A 10 11.694 -1.743 8.758 1.00 25.00 H new ATOM 0 HA LEU A 10 13.281 -1.691 11.162 1.00 25.00 H new ATOM 0 HB2 LEU A 10 11.733 -0.267 11.991 1.00 25.00 H new ATOM 0 HB3 LEU A 10 11.644 0.055 10.271 1.00 25.00 H new ATOM 0 HG LEU A 10 9.586 -1.663 10.487 1.00 25.00 H new ATOM 0 HD11 LEU A 10 8.303 -1.116 12.530 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.825 -1.954 12.914 1.00 25.00 H new ATOM 0 HD13 LEU A 10 9.694 -0.195 13.150 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.153 0.382 10.590 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.556 1.322 11.150 1.00 25.00 H new ATOM 0 HD23 LEU A 10 9.551 0.621 9.515 1.00 25.00 H new ATOM 176 N LYS A 11 11.196 -4.108 10.772 1.00 25.00 N ATOM 177 CA LYS A 11 10.765 -5.393 11.355 1.00 25.00 C ATOM 178 C LYS A 11 11.911 -6.085 12.081 1.00 25.00 C ATOM 179 O LYS A 11 11.683 -6.838 13.003 1.00 25.00 O ATOM 180 CB LYS A 11 10.175 -6.346 10.303 1.00 25.00 C ATOM 181 CG LYS A 11 9.485 -7.572 10.925 1.00 25.00 C ATOM 182 CD LYS A 11 9.084 -8.611 9.898 1.00 25.00 C ATOM 183 CE LYS A 11 8.583 -9.884 10.594 1.00 25.00 C ATOM 184 NZ LYS A 11 7.388 -9.634 11.483 1.00 25.00 N ATOM 0 H LYS A 11 10.986 -4.010 9.779 1.00 25.00 H new ATOM 0 HA LYS A 11 9.980 -5.151 12.071 1.00 25.00 H new ATOM 0 HB2 LYS A 11 9.456 -5.802 9.691 1.00 25.00 H new ATOM 0 HB3 LYS A 11 10.970 -6.682 9.638 1.00 25.00 H new ATOM 0 HG2 LYS A 11 10.155 -8.029 11.653 1.00 25.00 H new ATOM 0 HG3 LYS A 11 8.598 -7.246 11.469 1.00 25.00 H new ATOM 0 HD2 LYS A 11 8.303 -8.211 9.252 1.00 25.00 H new ATOM 0 HD3 LYS A 11 9.935 -8.848 9.260 1.00 25.00 H new ATOM 0 HE2 LYS A 11 8.320 -10.625 9.840 1.00 25.00 H new ATOM 0 HE3 LYS A 11 9.391 -10.309 11.190 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 7.040 -10.539 11.860 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 7.665 -9.014 12.271 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 6.634 -9.177 10.931 1.00 25.00 H new ATOM 198 N LYS A 12 13.147 -5.816 11.693 1.00 25.00 N ATOM 199 CA LYS A 12 14.295 -6.366 12.417 1.00 25.00 C ATOM 200 C LYS A 12 14.240 -6.041 13.921 1.00 25.00 C ATOM 201 O LYS A 12 14.631 -6.855 14.741 1.00 25.00 O ATOM 202 CB LYS A 12 15.593 -5.838 11.799 1.00 25.00 C ATOM 203 CG LYS A 12 16.840 -6.541 12.309 1.00 25.00 C ATOM 204 CD LYS A 12 18.090 -5.994 11.638 1.00 25.00 C ATOM 205 CE LYS A 12 19.329 -6.749 12.110 1.00 25.00 C ATOM 206 NZ LYS A 12 20.579 -6.213 11.466 1.00 25.00 N ATOM 0 H LYS A 12 13.386 -5.229 10.893 1.00 25.00 H new ATOM 0 HA LYS A 12 14.262 -7.452 12.325 1.00 25.00 H new ATOM 0 HB2 LYS A 12 15.541 -5.949 10.716 1.00 25.00 H new ATOM 0 HB3 LYS A 12 15.677 -4.771 12.007 1.00 25.00 H new ATOM 0 HG2 LYS A 12 16.917 -6.413 13.389 1.00 25.00 H new ATOM 0 HG3 LYS A 12 16.761 -7.612 12.120 1.00 25.00 H new ATOM 0 HD2 LYS A 12 17.995 -6.081 10.556 1.00 25.00 H new ATOM 0 HD3 LYS A 12 18.196 -4.933 11.865 1.00 25.00 H new ATOM 0 HE2 LYS A 12 19.414 -6.670 13.194 1.00 25.00 H new ATOM 0 HE3 LYS A 12 19.223 -7.808 11.875 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 21.403 -6.748 11.808 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 20.507 -6.311 10.433 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 20.692 -5.209 11.711 1.00 25.00 H new ATOM 220 N ILE A 13 13.733 -4.866 14.263 1.00 25.00 N ATOM 221 CA ILE A 13 13.557 -4.456 15.658 1.00 25.00 C ATOM 222 C ILE A 13 12.358 -5.200 16.268 1.00 25.00 C ATOM 223 O ILE A 13 12.380 -5.588 17.420 1.00 25.00 O ATOM 224 CB ILE A 13 13.301 -2.911 15.751 1.00 25.00 C ATOM 225 CG1 ILE A 13 14.449 -2.135 15.064 1.00 25.00 C ATOM 226 CG2 ILE A 13 13.162 -2.464 17.228 1.00 25.00 C ATOM 227 CD1 ILE A 13 14.156 -0.641 14.835 1.00 25.00 C ATOM 0 H ILE A 13 13.430 -4.166 13.585 1.00 25.00 H new ATOM 0 HA ILE A 13 14.467 -4.700 16.207 1.00 25.00 H new ATOM 0 HB ILE A 13 12.367 -2.688 15.236 1.00 25.00 H new ATOM 0 HG12 ILE A 13 15.349 -2.228 15.672 1.00 25.00 H new ATOM 0 HG13 ILE A 13 14.664 -2.603 14.103 1.00 25.00 H new ATOM 0 HG21 ILE A 13 12.985 -1.389 17.268 1.00 25.00 H new ATOM 0 HG22 ILE A 13 12.324 -2.987 17.689 1.00 25.00 H new ATOM 0 HG23 ILE A 13 14.079 -2.701 17.768 1.00 25.00 H new ATOM 0 HD11 ILE A 13 15.012 -0.173 14.349 1.00 25.00 H new ATOM 0 HD12 ILE A 13 13.276 -0.536 14.200 1.00 25.00 H new ATOM 0 HD13 ILE A 13 13.972 -0.155 15.793 1.00 25.00 H new ATOM 239 N ILE A 14 11.319 -5.403 15.466 1.00 25.00 N ATOM 240 CA ILE A 14 10.090 -6.093 15.912 1.00 25.00 C ATOM 241 C ILE A 14 10.420 -7.553 16.246 1.00 25.00 C ATOM 242 O ILE A 14 9.826 -8.166 17.123 1.00 25.00 O ATOM 243 CB ILE A 14 8.981 -6.039 14.786 1.00 25.00 C ATOM 244 CG1 ILE A 14 8.645 -4.568 14.464 1.00 25.00 C ATOM 245 CG2 ILE A 14 7.691 -6.802 15.209 1.00 25.00 C ATOM 246 CD1 ILE A 14 7.578 -4.361 13.350 1.00 25.00 C ATOM 0 H ILE A 14 11.293 -5.100 14.492 1.00 25.00 H new ATOM 0 HA ILE A 14 9.705 -5.590 16.799 1.00 25.00 H new ATOM 0 HB ILE A 14 9.376 -6.531 13.897 1.00 25.00 H new ATOM 0 HG12 ILE A 14 8.294 -4.084 15.376 1.00 25.00 H new ATOM 0 HG13 ILE A 14 9.562 -4.059 14.166 1.00 25.00 H new ATOM 0 HG21 ILE A 14 6.954 -6.741 14.409 1.00 25.00 H new ATOM 0 HG22 ILE A 14 7.933 -7.847 15.401 1.00 25.00 H new ATOM 0 HG23 ILE A 14 7.282 -6.352 16.114 1.00 25.00 H new ATOM 0 HD11 ILE A 14 7.412 -3.294 13.198 1.00 25.00 H new ATOM 0 HD12 ILE A 14 7.930 -4.809 12.421 1.00 25.00 H new ATOM 0 HD13 ILE A 14 6.643 -4.834 13.649 1.00 25.00 H new ATOM 258 N ALA A 15 11.385 -8.091 15.520 1.00 25.00 N ATOM 259 CA ALA A 15 11.834 -9.470 15.681 1.00 25.00 C ATOM 260 C ALA A 15 12.852 -9.635 16.826 1.00 25.00 C ATOM 261 O ALA A 15 13.419 -10.718 16.999 1.00 25.00 O ATOM 262 CB ALA A 15 12.447 -9.958 14.358 1.00 25.00 C ATOM 0 H ALA A 15 11.886 -7.580 14.793 1.00 25.00 H new ATOM 0 HA ALA A 15 10.965 -10.072 15.944 1.00 25.00 H new ATOM 0 HB1 ALA A 15 12.785 -10.988 14.472 1.00 25.00 H new ATOM 0 HB2 ALA A 15 11.697 -9.907 13.569 1.00 25.00 H new ATOM 0 HB3 ALA A 15 13.295 -9.325 14.095 1.00 25.00 H new