USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=5 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 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 71:sc= -4.9! USER MOD Single : A 6 LYS NZ :NH3+ 165:sc= -0.0297 (180deg=-0.243) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.011 X(o=-0.011,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.300 2.053 1.495 1.00 14.21 N ATOM 2 CA LEU A 1 3.516 1.787 0.077 1.00 24.33 C ATOM 3 C LEU A 1 3.290 0.312 -0.240 1.00 40.14 C ATOM 4 O LEU A 1 4.052 -0.552 0.194 1.00 12.45 O ATOM 5 CB LEU A 1 4.934 2.196 -0.328 1.00 33.33 C ATOM 6 CG LEU A 1 5.163 2.433 -1.821 1.00 12.42 C ATOM 7 CD1 LEU A 1 6.051 3.648 -2.038 1.00 4.44 C ATOM 8 CD2 LEU A 1 5.775 1.200 -2.469 1.00 54.34 C ATOM 0 H1 LEU A 1 3.459 3.063 1.687 1.00 14.21 H new ATOM 0 H2 LEU A 1 2.324 1.802 1.751 1.00 14.21 H new ATOM 0 H3 LEU A 1 3.963 1.484 2.060 1.00 14.21 H new ATOM 0 HA LEU A 1 2.798 2.377 -0.492 1.00 24.33 H new ATOM 0 HB2 LEU A 1 5.195 3.108 0.209 1.00 33.33 H new ATOM 0 HB3 LEU A 1 5.624 1.421 0.007 1.00 33.33 H new ATOM 0 HG LEU A 1 4.199 2.625 -2.291 1.00 12.42 H new ATOM 0 HD11 LEU A 1 6.203 3.801 -3.106 1.00 4.44 H new ATOM 0 HD12 LEU A 1 5.573 4.529 -1.609 1.00 4.44 H new ATOM 0 HD13 LEU A 1 7.014 3.486 -1.554 1.00 4.44 H new ATOM 0 HD21 LEU A 1 5.931 1.387 -3.531 1.00 54.34 H new ATOM 0 HD22 LEU A 1 6.731 0.977 -1.996 1.00 54.34 H new ATOM 0 HD23 LEU A 1 5.102 0.352 -2.345 1.00 54.34 H new ATOM 20 N VAL A 2 2.239 0.031 -1.004 1.00 15.23 N ATOM 21 CA VAL A 2 1.913 -1.339 -1.383 1.00 44.50 C ATOM 22 C VAL A 2 2.026 -1.533 -2.891 1.00 2.31 C ATOM 23 O VAL A 2 2.201 -2.653 -3.371 1.00 45.54 O ATOM 24 CB VAL A 2 0.492 -1.723 -0.932 1.00 31.52 C ATOM 25 CG1 VAL A 2 0.197 -3.175 -1.277 1.00 32.22 C ATOM 26 CG2 VAL A 2 0.321 -1.476 0.559 1.00 3.04 C ATOM 0 H VAL A 2 1.599 0.734 -1.373 1.00 15.23 H new ATOM 0 HA VAL A 2 2.632 -1.986 -0.881 1.00 44.50 H new ATOM 0 HB VAL A 2 -0.222 -1.095 -1.465 1.00 31.52 H new ATOM 0 HG11 VAL A 2 -0.812 -3.429 -0.951 1.00 32.22 H new ATOM 0 HG12 VAL A 2 0.276 -3.316 -2.355 1.00 32.22 H new ATOM 0 HG13 VAL A 2 0.915 -3.822 -0.773 1.00 32.22 H new ATOM 0 HG21 VAL A 2 -0.689 -1.753 0.860 1.00 3.04 H new ATOM 0 HG22 VAL A 2 1.042 -2.077 1.112 1.00 3.04 H new ATOM 0 HG23 VAL A 2 0.487 -0.421 0.774 1.00 3.04 H new ATOM 36 N ARG A 3 1.925 -0.435 -3.633 1.00 1.54 N ATOM 37 CA ARG A 3 2.015 -0.484 -5.087 1.00 2.22 C ATOM 38 C ARG A 3 3.272 -1.227 -5.529 1.00 23.12 C ATOM 39 O ARG A 3 3.202 -2.366 -5.992 1.00 1.13 O ATOM 40 CB ARG A 3 2.016 0.932 -5.667 1.00 70.43 C ATOM 41 CG ARG A 3 0.725 1.694 -5.416 1.00 23.24 C ATOM 42 CD ARG A 3 0.952 3.197 -5.442 1.00 1.32 C ATOM 43 NE ARG A 3 -0.185 3.932 -4.893 1.00 24.11 N ATOM 44 CZ ARG A 3 -0.262 5.258 -4.872 1.00 23.21 C ATOM 45 NH1 ARG A 3 0.726 5.991 -5.367 1.00 61.40 N ATOM 46 NH2 ARG A 3 -1.329 5.853 -4.355 1.00 51.44 N ATOM 0 H ARG A 3 1.781 0.500 -3.251 1.00 1.54 H new ATOM 0 HA ARG A 3 1.145 -1.022 -5.462 1.00 2.22 H new ATOM 0 HB2 ARG A 3 2.847 1.491 -5.237 1.00 70.43 H new ATOM 0 HB3 ARG A 3 2.192 0.875 -6.741 1.00 70.43 H new ATOM 0 HG2 ARG A 3 -0.012 1.423 -6.172 1.00 23.24 H new ATOM 0 HG3 ARG A 3 0.312 1.404 -4.450 1.00 23.24 H new ATOM 0 HD2 ARG A 3 1.849 3.438 -4.872 1.00 1.32 H new ATOM 0 HD3 ARG A 3 1.131 3.519 -6.468 1.00 1.32 H new ATOM 0 HE ARG A 3 -0.962 3.398 -4.505 1.00 24.11 H new ATOM 0 HH11 ARG A 3 1.548 5.537 -5.765 1.00 61.40 H new ATOM 0 HH12 ARG A 3 0.664 7.009 -5.350 1.00 61.40 H new ATOM 0 HH21 ARG A 3 -2.091 5.292 -3.973 1.00 51.44 H new ATOM 0 HH22 ARG A 3 -1.388 6.871 -4.339 1.00 51.44 H new ATOM 60 N TYR A 4 4.420 -0.575 -5.383 1.00 65.24 N ATOM 61 CA TYR A 4 5.693 -1.173 -5.770 1.00 50.32 C ATOM 62 C TYR A 4 5.952 -2.457 -4.989 1.00 33.14 C ATOM 63 O TYR A 4 5.935 -3.554 -5.549 1.00 13.23 O ATOM 64 CB TYR A 4 6.836 -0.183 -5.539 1.00 62.04 C ATOM 65 CG TYR A 4 6.553 1.204 -6.071 1.00 61.10 C ATOM 66 CD1 TYR A 4 5.958 1.385 -7.313 1.00 51.22 C ATOM 67 CD2 TYR A 4 6.880 2.333 -5.330 1.00 42.12 C ATOM 68 CE1 TYR A 4 5.698 2.650 -7.803 1.00 2.51 C ATOM 69 CE2 TYR A 4 6.623 3.602 -5.811 1.00 52.34 C ATOM 70 CZ TYR A 4 6.032 3.756 -7.048 1.00 63.34 C ATOM 71 OH TYR A 4 5.774 5.018 -7.532 1.00 71.21 O ATOM 0 H TYR A 4 4.496 0.367 -5.000 1.00 65.24 H new ATOM 0 HA TYR A 4 5.642 -1.419 -6.831 1.00 50.32 H new ATOM 0 HB2 TYR A 4 7.039 -0.118 -4.470 1.00 62.04 H new ATOM 0 HB3 TYR A 4 7.739 -0.567 -6.012 1.00 62.04 H new ATOM 0 HD1 TYR A 4 5.694 0.522 -7.906 1.00 51.22 H new ATOM 0 HD2 TYR A 4 7.343 2.216 -4.361 1.00 42.12 H new ATOM 0 HE1 TYR A 4 5.236 2.773 -8.771 1.00 2.51 H new ATOM 0 HE2 TYR A 4 6.883 4.469 -5.222 1.00 52.34 H new ATOM 0 HH TYR A 4 6.069 5.686 -6.878 1.00 71.21 H new ATOM 81 N THR A 5 6.191 -2.313 -3.689 1.00 31.22 N ATOM 82 CA THR A 5 6.454 -3.460 -2.828 1.00 52.25 C ATOM 83 C THR A 5 5.445 -3.534 -1.688 1.00 61.30 C ATOM 84 O THR A 5 4.856 -2.525 -1.299 1.00 60.52 O ATOM 85 CB THR A 5 7.876 -3.405 -2.238 1.00 74.24 C ATOM 86 OG1 THR A 5 8.817 -3.056 -3.259 1.00 53.54 O ATOM 87 CG2 THR A 5 8.259 -4.744 -1.625 1.00 52.52 C ATOM 0 H THR A 5 6.208 -1.413 -3.209 1.00 31.22 H new ATOM 0 HA THR A 5 6.361 -4.350 -3.450 1.00 52.25 H new ATOM 0 HB THR A 5 7.892 -2.646 -1.455 1.00 74.24 H new ATOM 0 HG1 THR A 5 8.697 -2.115 -3.507 1.00 53.54 H new ATOM 0 HG21 THR A 5 9.267 -4.681 -1.215 1.00 52.52 H new ATOM 0 HG22 THR A 5 7.558 -4.993 -0.829 1.00 52.52 H new ATOM 0 HG23 THR A 5 8.227 -5.518 -2.392 1.00 52.52 H new ATOM 95 N LYS A 6 5.250 -4.735 -1.154 1.00 62.32 N ATOM 96 CA LYS A 6 4.314 -4.942 -0.056 1.00 33.20 C ATOM 97 C LYS A 6 4.610 -3.990 1.098 1.00 21.34 C ATOM 98 O LYS A 6 3.714 -3.620 1.857 1.00 21.14 O ATOM 99 CB LYS A 6 4.382 -6.391 0.433 1.00 15.32 C ATOM 100 CG LYS A 6 3.578 -6.644 1.697 1.00 23.02 C ATOM 101 CD LYS A 6 2.102 -6.350 1.488 1.00 23.13 C ATOM 102 CE LYS A 6 1.457 -7.368 0.561 1.00 61.24 C ATOM 103 NZ LYS A 6 1.419 -8.727 1.169 1.00 41.02 N ATOM 0 H LYS A 6 5.729 -5.581 -1.465 1.00 62.32 H new ATOM 0 HA LYS A 6 3.309 -4.736 -0.424 1.00 33.20 H new ATOM 0 HB2 LYS A 6 4.019 -7.050 -0.356 1.00 15.32 H new ATOM 0 HB3 LYS A 6 5.423 -6.656 0.616 1.00 15.32 H new ATOM 0 HG2 LYS A 6 3.703 -7.682 2.007 1.00 23.02 H new ATOM 0 HG3 LYS A 6 3.963 -6.022 2.505 1.00 23.02 H new ATOM 0 HD2 LYS A 6 1.589 -6.356 2.450 1.00 23.13 H new ATOM 0 HD3 LYS A 6 1.985 -5.350 1.070 1.00 23.13 H new ATOM 0 HE2 LYS A 6 0.443 -7.049 0.321 1.00 61.24 H new ATOM 0 HE3 LYS A 6 2.010 -7.406 -0.378 1.00 61.24 H new ATOM 0 HZ1 LYS A 6 0.760 -9.328 0.634 1.00 41.02 H new ATOM 0 HZ2 LYS A 6 2.370 -9.146 1.142 1.00 41.02 H new ATOM 0 HZ3 LYS A 6 1.100 -8.657 2.156 1.00 41.02 H new ATOM 117 N LYS A 7 5.873 -3.596 1.225 1.00 54.12 N ATOM 118 CA LYS A 7 6.288 -2.685 2.285 1.00 54.44 C ATOM 119 C LYS A 7 6.948 -1.438 1.703 1.00 35.42 C ATOM 120 O LYS A 7 6.908 -1.209 0.494 1.00 33.32 O ATOM 121 CB LYS A 7 7.254 -3.388 3.241 1.00 41.45 C ATOM 122 CG LYS A 7 6.927 -3.167 4.707 1.00 31.13 C ATOM 123 CD LYS A 7 5.739 -4.007 5.146 1.00 40.10 C ATOM 124 CE LYS A 7 6.120 -5.471 5.307 1.00 43.50 C ATOM 125 NZ LYS A 7 6.828 -5.721 6.593 1.00 64.12 N ATOM 0 H LYS A 7 6.627 -3.894 0.606 1.00 54.12 H new ATOM 0 HA LYS A 7 5.399 -2.380 2.837 1.00 54.44 H new ATOM 0 HB2 LYS A 7 7.244 -4.458 3.032 1.00 41.45 H new ATOM 0 HB3 LYS A 7 8.267 -3.035 3.046 1.00 41.45 H new ATOM 0 HG2 LYS A 7 7.796 -3.417 5.316 1.00 31.13 H new ATOM 0 HG3 LYS A 7 6.711 -2.112 4.878 1.00 31.13 H new ATOM 0 HD2 LYS A 7 5.351 -3.625 6.090 1.00 40.10 H new ATOM 0 HD3 LYS A 7 4.938 -3.917 4.413 1.00 40.10 H new ATOM 0 HE2 LYS A 7 5.222 -6.087 5.261 1.00 43.50 H new ATOM 0 HE3 LYS A 7 6.758 -5.774 4.476 1.00 43.50 H new ATOM 0 HZ1 LYS A 7 7.071 -6.730 6.665 1.00 64.12 H new ATOM 0 HZ2 LYS A 7 7.698 -5.152 6.627 1.00 64.12 H new ATOM 0 HZ3 LYS A 7 6.210 -5.456 7.387 1.00 64.12 H new ATOM 139 N VAL A 8 7.556 -0.636 2.572 1.00 75.35 N ATOM 140 CA VAL A 8 8.227 0.585 2.144 1.00 55.44 C ATOM 141 C VAL A 8 9.423 0.272 1.253 1.00 64.20 C ATOM 142 O VAL A 8 10.246 -0.592 1.558 1.00 61.04 O ATOM 143 CB VAL A 8 8.702 1.417 3.350 1.00 70.40 C ATOM 144 CG1 VAL A 8 9.645 0.602 4.222 1.00 61.32 C ATOM 145 CG2 VAL A 8 9.371 2.700 2.882 1.00 52.14 C ATOM 0 H VAL A 8 7.597 -0.810 3.576 1.00 75.35 H new ATOM 0 HA VAL A 8 7.498 1.164 1.577 1.00 55.44 H new ATOM 0 HB VAL A 8 7.832 1.686 3.949 1.00 70.40 H new ATOM 0 HG11 VAL A 8 9.970 1.206 5.069 1.00 61.32 H new ATOM 0 HG12 VAL A 8 9.128 -0.286 4.586 1.00 61.32 H new ATOM 0 HG13 VAL A 8 10.513 0.301 3.636 1.00 61.32 H new ATOM 0 HG21 VAL A 8 9.700 3.275 3.747 1.00 52.14 H new ATOM 0 HG22 VAL A 8 10.232 2.455 2.260 1.00 52.14 H new ATOM 0 HG23 VAL A 8 8.661 3.290 2.303 1.00 52.14 H new ATOM 155 N PRO A 9 9.526 0.990 0.125 1.00 74.03 N ATOM 156 CA PRO A 9 10.620 0.807 -0.834 1.00 14.13 C ATOM 157 C PRO A 9 11.957 1.294 -0.287 1.00 0.24 C ATOM 158 O PRO A 9 12.181 2.497 -0.152 1.00 64.34 O ATOM 159 CB PRO A 9 10.189 1.659 -2.030 1.00 41.22 C ATOM 160 CG PRO A 9 9.289 2.697 -1.452 1.00 64.54 C ATOM 161 CD PRO A 9 8.581 2.036 -0.302 1.00 2.10 C ATOM 0 HA PRO A 9 10.778 -0.244 -1.077 1.00 14.13 H new ATOM 0 HB2 PRO A 9 11.049 2.111 -2.524 1.00 41.22 H new ATOM 0 HB3 PRO A 9 9.671 1.058 -2.778 1.00 41.22 H new ATOM 0 HG2 PRO A 9 9.858 3.563 -1.114 1.00 64.54 H new ATOM 0 HG3 PRO A 9 8.577 3.054 -2.196 1.00 64.54 H new ATOM 0 HD2 PRO A 9 8.374 2.742 0.502 1.00 2.10 H new ATOM 0 HD3 PRO A 9 7.625 1.613 -0.609 1.00 2.10 H new ATOM 169 N GLN A 10 12.841 0.353 0.027 1.00 62.42 N ATOM 170 CA GLN A 10 14.157 0.688 0.560 1.00 75.53 C ATOM 171 C GLN A 10 15.261 0.050 -0.277 1.00 21.03 C ATOM 172 O GLN A 10 15.937 0.727 -1.051 1.00 51.34 O ATOM 173 CB GLN A 10 14.273 0.229 2.014 1.00 33.13 C ATOM 174 CG GLN A 10 15.622 0.535 2.643 1.00 45.41 C ATOM 175 CD GLN A 10 15.867 -0.253 3.914 1.00 32.42 C ATOM 176 OE1 GLN A 10 14.994 -0.347 4.778 1.00 41.01 O ATOM 177 NE2 GLN A 10 17.058 -0.827 4.036 1.00 44.51 N ATOM 0 H GLN A 10 12.670 -0.647 -0.078 1.00 62.42 H new ATOM 0 HA GLN A 10 14.274 1.771 0.518 1.00 75.53 H new ATOM 0 HB2 GLN A 10 13.490 0.709 2.601 1.00 33.13 H new ATOM 0 HB3 GLN A 10 14.094 -0.845 2.062 1.00 33.13 H new ATOM 0 HG2 GLN A 10 16.412 0.313 1.925 1.00 45.41 H new ATOM 0 HG3 GLN A 10 15.682 1.601 2.864 1.00 45.41 H new ATOM 0 HE21 GLN A 10 17.752 -0.724 3.296 1.00 44.51 H new ATOM 0 HE22 GLN A 10 17.279 -1.371 4.870 1.00 44.51 H new ATOM 186 N VAL A 11 15.440 -1.257 -0.115 1.00 33.24 N ATOM 187 CA VAL A 11 16.462 -1.987 -0.855 1.00 50.22 C ATOM 188 C VAL A 11 15.876 -3.222 -1.530 1.00 14.12 C ATOM 189 O VAL A 11 16.233 -3.553 -2.660 1.00 53.34 O ATOM 190 CB VAL A 11 17.620 -2.418 0.064 1.00 62.42 C ATOM 191 CG1 VAL A 11 18.529 -1.237 0.369 1.00 73.23 C ATOM 192 CG2 VAL A 11 17.081 -3.032 1.347 1.00 22.20 C ATOM 0 H VAL A 11 14.890 -1.832 0.523 1.00 33.24 H new ATOM 0 HA VAL A 11 16.846 -1.309 -1.617 1.00 50.22 H new ATOM 0 HB VAL A 11 18.210 -3.174 -0.454 1.00 62.42 H new ATOM 0 HG11 VAL A 11 19.341 -1.561 1.020 1.00 73.23 H new ATOM 0 HG12 VAL A 11 18.943 -0.847 -0.561 1.00 73.23 H new ATOM 0 HG13 VAL A 11 17.955 -0.455 0.867 1.00 73.23 H new ATOM 0 HG21 VAL A 11 17.913 -3.331 1.985 1.00 22.20 H new ATOM 0 HG22 VAL A 11 16.467 -2.299 1.871 1.00 22.20 H new ATOM 0 HG23 VAL A 11 16.476 -3.906 1.106 1.00 22.20 H new ATOM 202 N SER A 12 14.973 -3.900 -0.828 1.00 71.15 N ATOM 203 CA SER A 12 14.339 -5.102 -1.358 1.00 54.52 C ATOM 204 C SER A 12 13.035 -4.758 -2.072 1.00 40.34 C ATOM 205 O SER A 12 12.169 -4.080 -1.518 1.00 72.02 O ATOM 206 CB SER A 12 14.068 -6.100 -0.231 1.00 52.01 C ATOM 207 OG SER A 12 15.230 -6.851 0.075 1.00 11.22 O ATOM 0 H SER A 12 14.664 -3.638 0.108 1.00 71.15 H new ATOM 0 HA SER A 12 15.020 -5.555 -2.079 1.00 54.52 H new ATOM 0 HB2 SER A 12 13.731 -5.567 0.658 1.00 52.01 H new ATOM 0 HB3 SER A 12 13.262 -6.773 -0.523 1.00 52.01 H new ATOM 0 HG SER A 12 15.031 -7.480 0.799 1.00 11.22 H new ATOM 213 N THR A 13 12.902 -5.230 -3.308 1.00 60.20 N ATOM 214 CA THR A 13 11.706 -4.973 -4.100 1.00 40.11 C ATOM 215 C THR A 13 11.401 -6.141 -5.031 1.00 43.21 C ATOM 216 O THR A 13 12.275 -6.940 -5.370 1.00 55.23 O ATOM 217 CB THR A 13 11.852 -3.688 -4.937 1.00 64.34 C ATOM 218 OG1 THR A 13 13.189 -3.581 -5.441 1.00 75.41 O ATOM 219 CG2 THR A 13 11.519 -2.459 -4.106 1.00 33.14 C ATOM 0 H THR A 13 13.609 -5.793 -3.782 1.00 60.20 H new ATOM 0 HA THR A 13 10.882 -4.848 -3.397 1.00 40.11 H new ATOM 0 HB THR A 13 11.152 -3.743 -5.771 1.00 64.34 H new ATOM 0 HG1 THR A 13 13.273 -2.763 -5.973 1.00 75.41 H new ATOM 0 HG21 THR A 13 11.629 -1.564 -4.719 1.00 33.14 H new ATOM 0 HG22 THR A 13 10.492 -2.529 -3.748 1.00 33.14 H new ATOM 0 HG23 THR A 13 12.197 -2.401 -3.254 1.00 33.14 H new ATOM 227 N PRO A 14 10.133 -6.245 -5.456 1.00 44.42 N ATOM 228 CA PRO A 14 9.685 -7.312 -6.355 1.00 52.35 C ATOM 229 C PRO A 14 10.248 -7.158 -7.764 1.00 52.52 C ATOM 230 O PRO A 14 9.559 -6.691 -8.672 1.00 71.13 O ATOM 231 CB PRO A 14 8.163 -7.149 -6.367 1.00 72.41 C ATOM 232 CG PRO A 14 7.932 -5.716 -6.031 1.00 61.43 C ATOM 233 CD PRO A 14 9.040 -5.328 -5.092 1.00 42.31 C ATOM 0 HA PRO A 14 10.020 -8.294 -6.021 1.00 52.35 H new ATOM 0 HB2 PRO A 14 7.746 -7.399 -7.343 1.00 72.41 H new ATOM 0 HB3 PRO A 14 7.689 -7.808 -5.639 1.00 72.41 H new ATOM 0 HG2 PRO A 14 7.946 -5.097 -6.928 1.00 61.43 H new ATOM 0 HG3 PRO A 14 6.957 -5.577 -5.563 1.00 61.43 H new ATOM 0 HD2 PRO A 14 9.330 -4.285 -5.222 1.00 42.31 H new ATOM 0 HD3 PRO A 14 8.744 -5.449 -4.050 1.00 42.31 H new