USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 127 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.659 K(o=-0.66,f=-2.3!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 30:sc= -1.59! USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 6.502 7.894 3.437 1.00 73.02 N ATOM 73 CA GLY A 5 7.375 8.961 2.971 1.00 54.24 C ATOM 74 C GLY A 5 7.922 9.830 4.091 1.00 24.25 C ATOM 75 O GLY A 5 9.133 9.941 4.260 1.00 52.33 O ATOM 0 HA2 GLY A 5 8.208 8.524 2.421 1.00 54.24 H new ATOM 0 HA3 GLY A 5 6.825 9.589 2.270 1.00 54.24 H new ATOM 79 N LEU A 6 7.030 10.421 4.874 1.00 53.13 N ATOM 80 CA LEU A 6 7.432 11.323 5.952 1.00 63.44 C ATOM 81 C LEU A 6 7.408 10.611 7.298 1.00 71.24 C ATOM 82 O LEU A 6 7.528 11.247 8.342 1.00 41.21 O ATOM 83 CB LEU A 6 6.510 12.553 6.012 1.00 24.42 C ATOM 84 CG LEU A 6 6.644 13.563 4.864 1.00 73.41 C ATOM 85 CD1 LEU A 6 8.104 13.922 4.629 1.00 11.13 C ATOM 86 CD2 LEU A 6 6.004 13.034 3.588 1.00 11.10 C ATOM 0 H LEU A 6 6.022 10.294 4.785 1.00 53.13 H new ATOM 0 HA LEU A 6 8.450 11.649 5.740 1.00 63.44 H new ATOM 0 HB2 LEU A 6 5.478 12.205 6.042 1.00 24.42 H new ATOM 0 HB3 LEU A 6 6.698 13.075 6.950 1.00 24.42 H new ATOM 0 HG LEU A 6 6.112 14.470 5.152 1.00 73.41 H new ATOM 0 HD11 LEU A 6 8.175 14.639 3.811 1.00 11.13 H new ATOM 0 HD12 LEU A 6 8.521 14.362 5.535 1.00 11.13 H new ATOM 0 HD13 LEU A 6 8.663 13.022 4.372 1.00 11.13 H new ATOM 0 HD21 LEU A 6 6.115 13.771 2.793 1.00 11.10 H new ATOM 0 HD22 LEU A 6 6.494 12.106 3.293 1.00 11.10 H new ATOM 0 HD23 LEU A 6 4.945 12.846 3.763 1.00 11.10 H new ATOM 98 N GLY A 7 7.251 9.292 7.273 1.00 34.54 N ATOM 99 CA GLY A 7 7.116 8.546 8.510 1.00 0.52 C ATOM 100 C GLY A 7 5.889 8.982 9.280 1.00 12.10 C ATOM 101 O GLY A 7 5.959 9.255 10.473 1.00 31.53 O ATOM 0 H GLY A 7 7.215 8.729 6.423 1.00 34.54 H new ATOM 0 HA2 GLY A 7 7.051 7.480 8.290 1.00 0.52 H new ATOM 0 HA3 GLY A 7 8.005 8.691 9.124 1.00 0.52 H new ATOM 105 N ARG A 8 4.762 9.048 8.583 1.00 13.34 N ATOM 106 CA ARG A 8 3.525 9.571 9.154 1.00 53.31 C ATOM 107 C ARG A 8 3.012 8.679 10.285 1.00 0.51 C ATOM 108 O ARG A 8 2.695 9.160 11.372 1.00 21.14 O ATOM 109 CB ARG A 8 2.479 9.712 8.049 1.00 42.43 C ATOM 110 CG ARG A 8 2.980 10.525 6.863 1.00 11.52 C ATOM 111 CD ARG A 8 1.937 10.643 5.763 1.00 61.15 C ATOM 112 NE ARG A 8 0.745 11.346 6.220 1.00 23.34 N ATOM 113 CZ ARG A 8 0.418 12.582 5.850 1.00 3.14 C ATOM 114 NH1 ARG A 8 1.163 13.233 4.961 1.00 4.43 N ATOM 115 NH2 ARG A 8 -0.666 13.155 6.357 1.00 50.13 N ATOM 0 H ARG A 8 4.678 8.743 7.613 1.00 13.34 H new ATOM 0 HA ARG A 8 3.724 10.552 9.587 1.00 53.31 H new ATOM 0 HB2 ARG A 8 2.184 8.720 7.705 1.00 42.43 H new ATOM 0 HB3 ARG A 8 1.587 10.186 8.458 1.00 42.43 H new ATOM 0 HG2 ARG A 8 3.262 11.522 7.202 1.00 11.52 H new ATOM 0 HG3 ARG A 8 3.879 10.059 6.460 1.00 11.52 H new ATOM 0 HD2 ARG A 8 2.366 11.170 4.911 1.00 61.15 H new ATOM 0 HD3 ARG A 8 1.661 9.647 5.416 1.00 61.15 H new ATOM 0 HE ARG A 8 0.122 10.860 6.864 1.00 23.34 H new ATOM 0 HH11 ARG A 8 1.987 12.785 4.561 1.00 4.43 H new ATOM 0 HH12 ARG A 8 0.910 14.180 4.679 1.00 4.43 H new ATOM 0 HH21 ARG A 8 -1.245 12.648 7.027 1.00 50.13 H new ATOM 0 HH22 ARG A 8 -0.921 14.102 6.077 1.00 50.13 H new ATOM 129 N LYS A 9 2.931 7.378 10.028 1.00 44.31 N ATOM 130 CA LYS A 9 2.558 6.416 11.065 1.00 44.11 C ATOM 131 C LYS A 9 3.736 6.165 12.001 1.00 61.34 C ATOM 132 O LYS A 9 3.567 5.779 13.156 1.00 42.52 O ATOM 133 CB LYS A 9 2.096 5.096 10.435 1.00 53.31 C ATOM 134 CG LYS A 9 0.778 5.185 9.668 1.00 54.41 C ATOM 135 CD LYS A 9 -0.439 5.053 10.583 1.00 74.04 C ATOM 136 CE LYS A 9 -0.570 6.223 11.548 1.00 44.21 C ATOM 137 NZ LYS A 9 -1.781 6.112 12.400 1.00 70.40 N ATOM 0 H LYS A 9 3.117 6.964 9.115 1.00 44.31 H new ATOM 0 HA LYS A 9 1.732 6.834 11.641 1.00 44.11 H new ATOM 0 HB2 LYS A 9 2.872 4.741 9.757 1.00 53.31 H new ATOM 0 HB3 LYS A 9 1.994 4.349 11.222 1.00 53.31 H new ATOM 0 HG2 LYS A 9 0.731 6.138 9.141 1.00 54.41 H new ATOM 0 HG3 LYS A 9 0.747 4.401 8.912 1.00 54.41 H new ATOM 0 HD2 LYS A 9 -1.341 4.984 9.975 1.00 74.04 H new ATOM 0 HD3 LYS A 9 -0.365 4.125 11.150 1.00 74.04 H new ATOM 0 HE2 LYS A 9 0.315 6.270 12.182 1.00 44.21 H new ATOM 0 HE3 LYS A 9 -0.608 7.155 10.984 1.00 44.21 H new ATOM 0 HZ1 LYS A 9 -1.830 6.929 13.041 1.00 70.40 H new ATOM 0 HZ2 LYS A 9 -2.629 6.093 11.798 1.00 70.40 H new ATOM 0 HZ3 LYS A 9 -1.733 5.236 12.958 1.00 70.40 H new ATOM 151 N ILE A 10 4.925 6.424 11.487 1.00 11.14 N ATOM 152 CA ILE A 10 6.169 6.217 12.216 1.00 61.32 C ATOM 153 C ILE A 10 6.542 7.499 12.969 1.00 73.02 C ATOM 154 O ILE A 10 7.714 7.791 13.187 1.00 12.24 O ATOM 155 CB ILE A 10 7.309 5.810 11.249 1.00 24.13 C ATOM 156 CG1 ILE A 10 6.801 4.807 10.206 1.00 45.30 C ATOM 157 CG2 ILE A 10 8.474 5.203 12.017 1.00 4.21 C ATOM 158 CD1 ILE A 10 6.257 3.521 10.799 1.00 3.43 C ATOM 0 H ILE A 10 5.058 6.787 10.543 1.00 11.14 H new ATOM 0 HA ILE A 10 6.027 5.408 12.932 1.00 61.32 H new ATOM 0 HB ILE A 10 7.652 6.710 10.738 1.00 24.13 H new ATOM 0 HG12 ILE A 10 6.019 5.281 9.613 1.00 45.30 H new ATOM 0 HG13 ILE A 10 7.616 4.564 9.524 1.00 45.30 H new ATOM 0 HG21 ILE A 10 9.264 4.924 11.319 1.00 4.21 H new ATOM 0 HG22 ILE A 10 8.860 5.932 12.729 1.00 4.21 H new ATOM 0 HG23 ILE A 10 8.134 4.317 12.553 1.00 4.21 H new ATOM 0 HD11 ILE A 10 5.918 2.865 9.997 1.00 3.43 H new ATOM 0 HD12 ILE A 10 7.041 3.022 11.368 1.00 3.43 H new ATOM 0 HD13 ILE A 10 5.420 3.750 11.458 1.00 3.43 H new ATOM 170 N ALA A 11 5.512 8.258 13.341 1.00 72.32 N ATOM 171 CA ALA A 11 5.650 9.597 13.922 1.00 32.05 C ATOM 172 C ALA A 11 6.715 9.695 15.023 1.00 60.12 C ATOM 173 O ALA A 11 7.369 10.730 15.158 1.00 30.43 O ATOM 174 CB ALA A 11 4.303 10.060 14.453 1.00 13.24 C ATOM 0 H ALA A 11 4.542 7.957 13.247 1.00 72.32 H new ATOM 0 HA ALA A 11 5.993 10.250 13.119 1.00 32.05 H new ATOM 0 HB1 ALA A 11 4.405 11.055 14.885 1.00 13.24 H new ATOM 0 HB2 ALA A 11 3.581 10.091 13.637 1.00 13.24 H new ATOM 0 HB3 ALA A 11 3.956 9.366 15.218 1.00 13.24 H new ATOM 180 N LEU A 12 6.906 8.632 15.796 1.00 34.42 N ATOM 181 CA LEU A 12 7.892 8.651 16.872 1.00 63.53 C ATOM 182 C LEU A 12 9.302 8.747 16.283 1.00 32.42 C ATOM 183 O LEU A 12 10.164 9.455 16.806 1.00 15.45 O ATOM 184 CB LEU A 12 7.734 7.402 17.755 1.00 75.13 C ATOM 185 CG LEU A 12 8.451 7.440 19.112 1.00 55.13 C ATOM 186 CD1 LEU A 12 7.794 6.472 20.083 1.00 30.14 C ATOM 187 CD2 LEU A 12 9.930 7.103 18.969 1.00 31.11 C ATOM 0 H LEU A 12 6.397 7.753 15.700 1.00 34.42 H new ATOM 0 HA LEU A 12 7.728 9.526 17.501 1.00 63.53 H new ATOM 0 HB2 LEU A 12 6.671 7.240 17.933 1.00 75.13 H new ATOM 0 HB3 LEU A 12 8.099 6.539 17.198 1.00 75.13 H new ATOM 0 HG LEU A 12 8.369 8.455 19.502 1.00 55.13 H new ATOM 0 HD11 LEU A 12 8.313 6.509 21.041 1.00 30.14 H new ATOM 0 HD12 LEU A 12 6.750 6.751 20.225 1.00 30.14 H new ATOM 0 HD13 LEU A 12 7.848 5.460 19.681 1.00 30.14 H new ATOM 0 HD21 LEU A 12 10.408 7.139 19.948 1.00 31.11 H new ATOM 0 HD22 LEU A 12 10.036 6.102 18.550 1.00 31.11 H new ATOM 0 HD23 LEU A 12 10.406 7.826 18.307 1.00 31.11 H new ATOM 199 N ILE A 13 9.516 8.049 15.178 1.00 75.03 N ATOM 200 CA ILE A 13 10.796 8.086 14.477 1.00 54.53 C ATOM 201 C ILE A 13 10.809 9.233 13.460 1.00 73.43 C ATOM 202 O ILE A 13 11.863 9.684 13.024 1.00 53.42 O ATOM 203 CB ILE A 13 11.085 6.741 13.761 1.00 64.11 C ATOM 204 CG1 ILE A 13 10.997 5.572 14.754 1.00 71.30 C ATOM 205 CG2 ILE A 13 12.454 6.759 13.087 1.00 24.10 C ATOM 206 CD1 ILE A 13 11.983 5.663 15.900 1.00 11.53 C ATOM 0 H ILE A 13 8.817 7.446 14.743 1.00 75.03 H new ATOM 0 HA ILE A 13 11.579 8.252 15.217 1.00 54.53 H new ATOM 0 HB ILE A 13 10.328 6.604 12.989 1.00 64.11 H new ATOM 0 HG12 ILE A 13 9.986 5.529 15.160 1.00 71.30 H new ATOM 0 HG13 ILE A 13 11.165 4.639 14.217 1.00 71.30 H new ATOM 0 HG21 ILE A 13 12.629 5.803 12.593 1.00 24.10 H new ATOM 0 HG22 ILE A 13 12.485 7.560 12.348 1.00 24.10 H new ATOM 0 HG23 ILE A 13 13.227 6.927 13.837 1.00 24.10 H new ATOM 0 HD11 ILE A 13 11.858 4.802 16.557 1.00 11.53 H new ATOM 0 HD12 ILE A 13 12.999 5.674 15.506 1.00 11.53 H new ATOM 0 HD13 ILE A 13 11.802 6.578 16.464 1.00 11.53 H new ATOM 218 N HIS A 14 9.623 9.709 13.103 1.00 55.12 N ATOM 219 CA HIS A 14 9.470 10.834 12.180 1.00 32.43 C ATOM 220 C HIS A 14 10.320 12.030 12.612 1.00 64.24 C ATOM 221 O HIS A 14 11.058 12.593 11.804 1.00 52.01 O ATOM 222 CB HIS A 14 7.987 11.228 12.085 1.00 74.53 C ATOM 223 CG HIS A 14 7.730 12.597 11.522 1.00 60.21 C ATOM 224 ND1 HIS A 14 6.888 13.503 12.122 1.00 53.04 N ATOM 225 CD2 HIS A 14 8.209 13.211 10.417 1.00 13.01 C ATOM 226 CE1 HIS A 14 6.862 14.612 11.411 1.00 71.14 C ATOM 227 NE2 HIS A 14 7.657 14.468 10.368 1.00 75.31 N ATOM 0 H HIS A 14 8.739 9.329 13.443 1.00 55.12 H new ATOM 0 HA HIS A 14 9.822 10.523 11.196 1.00 32.43 H new ATOM 0 HB2 HIS A 14 7.470 10.494 11.467 1.00 74.53 H new ATOM 0 HB3 HIS A 14 7.547 11.172 13.081 1.00 74.53 H new ATOM 0 HD2 HIS A 14 8.900 12.790 9.702 1.00 13.01 H new ATOM 0 HE1 HIS A 14 6.284 15.494 11.644 1.00 71.14 H new ATOM 0 HE2 HIS A 14 7.832 15.170 9.649 1.00 75.31 H new ATOM 236 N LYS A 15 10.239 12.379 13.893 1.00 74.03 N ATOM 237 CA LYS A 15 10.925 13.557 14.429 1.00 11.44 C ATOM 238 C LYS A 15 12.447 13.444 14.281 1.00 64.10 C ATOM 239 O LYS A 15 13.176 14.421 14.462 1.00 70.42 O ATOM 240 CB LYS A 15 10.569 13.738 15.905 1.00 23.30 C ATOM 241 CG LYS A 15 11.044 12.592 16.777 1.00 70.33 C ATOM 242 CD LYS A 15 10.792 12.866 18.246 1.00 14.43 C ATOM 243 CE LYS A 15 11.410 11.789 19.120 1.00 52.10 C ATOM 244 NZ LYS A 15 11.245 12.086 20.565 1.00 63.23 N ATOM 0 H LYS A 15 9.701 11.859 14.586 1.00 74.03 H new ATOM 0 HA LYS A 15 10.593 14.423 13.856 1.00 11.44 H new ATOM 0 HB2 LYS A 15 11.008 14.668 16.267 1.00 23.30 H new ATOM 0 HB3 LYS A 15 9.488 13.837 16.002 1.00 23.30 H new ATOM 0 HG2 LYS A 15 10.532 11.675 16.484 1.00 70.33 H new ATOM 0 HG3 LYS A 15 12.109 12.428 16.615 1.00 70.33 H new ATOM 0 HD2 LYS A 15 11.207 13.838 18.514 1.00 14.43 H new ATOM 0 HD3 LYS A 15 9.719 12.916 18.430 1.00 14.43 H new ATOM 0 HE2 LYS A 15 10.949 10.828 18.892 1.00 52.10 H new ATOM 0 HE3 LYS A 15 12.471 11.697 18.887 1.00 52.10 H new ATOM 0 HZ1 LYS A 15 11.680 11.327 21.127 1.00 63.23 H new ATOM 0 HZ2 LYS A 15 11.707 12.991 20.788 1.00 63.23 H new ATOM 0 HZ3 LYS A 15 10.232 12.149 20.793 1.00 63.23 H new ATOM 258 N LYS A 16 12.915 12.249 13.953 1.00 12.11 N ATOM 259 CA LYS A 16 14.336 11.988 13.801 1.00 3.43 C ATOM 260 C LYS A 16 14.868 12.602 12.508 1.00 44.31 C ATOM 261 O LYS A 16 16.022 13.025 12.444 1.00 12.32 O ATOM 262 CB LYS A 16 14.579 10.476 13.815 1.00 12.13 C ATOM 263 CG LYS A 16 16.027 10.062 13.606 1.00 35.33 C ATOM 264 CD LYS A 16 16.175 8.551 13.682 1.00 20.25 C ATOM 265 CE LYS A 16 17.606 8.110 13.423 1.00 33.00 C ATOM 266 NZ LYS A 16 17.756 6.636 13.541 1.00 4.21 N ATOM 0 H LYS A 16 12.322 11.436 13.786 1.00 12.11 H new ATOM 0 HA LYS A 16 14.870 12.448 14.632 1.00 3.43 H new ATOM 0 HB2 LYS A 16 14.235 10.076 14.769 1.00 12.13 H new ATOM 0 HB3 LYS A 16 13.968 10.017 13.038 1.00 12.13 H new ATOM 0 HG2 LYS A 16 16.375 10.417 12.636 1.00 35.33 H new ATOM 0 HG3 LYS A 16 16.657 10.532 14.362 1.00 35.33 H new ATOM 0 HD2 LYS A 16 15.860 8.204 14.666 1.00 20.25 H new ATOM 0 HD3 LYS A 16 15.513 8.084 12.953 1.00 20.25 H new ATOM 0 HE2 LYS A 16 17.910 8.428 12.426 1.00 33.00 H new ATOM 0 HE3 LYS A 16 18.272 8.602 14.132 1.00 33.00 H new ATOM 0 HZ1 LYS A 16 18.745 6.372 13.358 1.00 4.21 H new ATOM 0 HZ2 LYS A 16 17.489 6.336 14.500 1.00 4.21 H new ATOM 0 HZ3 LYS A 16 17.139 6.168 12.847 1.00 4.21 H new ATOM 280 N TYR A 17 14.024 12.671 11.486 1.00 24.24 N ATOM 281 CA TYR A 17 14.469 13.137 10.179 1.00 11.32 C ATOM 282 C TYR A 17 13.608 14.274 9.632 1.00 42.23 C ATOM 283 O TYR A 17 13.807 14.711 8.498 1.00 62.03 O ATOM 284 CB TYR A 17 14.516 11.974 9.181 1.00 1.44 C ATOM 285 CG TYR A 17 13.327 11.036 9.248 1.00 33.01 C ATOM 286 CD1 TYR A 17 13.436 9.806 9.884 1.00 52.51 C ATOM 287 CD2 TYR A 17 12.106 11.369 8.670 1.00 52.11 C ATOM 288 CE1 TYR A 17 12.367 8.936 9.944 1.00 12.00 C ATOM 289 CE2 TYR A 17 11.031 10.502 8.730 1.00 33.23 C ATOM 290 CZ TYR A 17 11.168 9.288 9.367 1.00 22.02 C ATOM 291 OH TYR A 17 10.104 8.419 9.426 1.00 61.44 O ATOM 0 H TYR A 17 13.038 12.413 11.535 1.00 24.24 H new ATOM 0 HA TYR A 17 15.474 13.537 10.313 1.00 11.32 H new ATOM 0 HB2 TYR A 17 14.585 12.381 8.172 1.00 1.44 H new ATOM 0 HB3 TYR A 17 15.426 11.399 9.355 1.00 1.44 H new ATOM 0 HD1 TYR A 17 14.374 9.526 10.340 1.00 52.51 H new ATOM 0 HD2 TYR A 17 11.997 12.319 8.167 1.00 52.11 H new ATOM 0 HE1 TYR A 17 12.470 7.983 10.441 1.00 12.00 H new ATOM 0 HE2 TYR A 17 10.088 10.775 8.280 1.00 33.23 H new ATOM 0 HH TYR A 17 10.166 7.881 10.243 1.00 61.44 H new ATOM 301 N GLY A 18 12.665 14.763 10.424 1.00 51.20 N ATOM 302 CA GLY A 18 11.850 15.874 9.976 1.00 73.13 C ATOM 303 C GLY A 18 10.504 15.914 10.654 1.00 53.14 C ATOM 304 O GLY A 18 10.412 15.492 11.824 1.00 54.14 O ATOM 305 OXT GLY A 18 9.525 16.362 10.013 1.00 0.00 O ATOM 0 H GLY A 18 12.451 14.415 11.359 1.00 51.20 H new ATOM 0 HA2 GLY A 18 12.378 16.808 10.168 1.00 73.13 H new ATOM 0 HA3 GLY A 18 11.708 15.804 8.898 1.00 73.13 H new