USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=4 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 180:sc= -0.0117 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= -0.135 USER MOD Single : A 13 THR OG1 : rot -91:sc= 0.11 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 1.001 2.728 -1.131 1.00 61.41 N ATOM 2 CA LEU A 1 2.235 1.986 -1.365 1.00 5.11 C ATOM 3 C LEU A 1 1.943 0.515 -1.643 1.00 53.20 C ATOM 4 O LEU A 1 1.994 -0.320 -0.740 1.00 62.44 O ATOM 5 CB LEU A 1 3.166 2.113 -0.158 1.00 5.21 C ATOM 6 CG LEU A 1 4.661 1.960 -0.444 1.00 12.33 C ATOM 7 CD1 LEU A 1 4.965 0.563 -0.961 1.00 60.03 C ATOM 8 CD2 LEU A 1 5.124 3.013 -1.441 1.00 35.33 C ATOM 0 H1 LEU A 1 1.226 3.726 -0.944 1.00 61.41 H new ATOM 0 H2 LEU A 1 0.392 2.662 -1.971 1.00 61.41 H new ATOM 0 H3 LEU A 1 0.504 2.326 -0.311 1.00 61.41 H new ATOM 0 HA LEU A 1 2.724 2.412 -2.241 1.00 5.11 H new ATOM 0 HB2 LEU A 1 3.002 3.088 0.301 1.00 5.21 H new ATOM 0 HB3 LEU A 1 2.879 1.362 0.578 1.00 5.21 H new ATOM 0 HG LEU A 1 5.207 2.107 0.488 1.00 12.33 H new ATOM 0 HD11 LEU A 1 6.033 0.473 -1.159 1.00 60.03 H new ATOM 0 HD12 LEU A 1 4.671 -0.174 -0.213 1.00 60.03 H new ATOM 0 HD13 LEU A 1 4.409 0.387 -1.882 1.00 60.03 H new ATOM 0 HD21 LEU A 1 6.190 2.889 -1.633 1.00 35.33 H new ATOM 0 HD22 LEU A 1 4.572 2.898 -2.374 1.00 35.33 H new ATOM 0 HD23 LEU A 1 4.942 4.007 -1.031 1.00 35.33 H new ATOM 20 N VAL A 2 1.637 0.205 -2.899 1.00 62.00 N ATOM 21 CA VAL A 2 1.340 -1.166 -3.297 1.00 54.43 C ATOM 22 C VAL A 2 2.282 -1.634 -4.400 1.00 70.42 C ATOM 23 O VAL A 2 2.655 -2.806 -4.455 1.00 62.22 O ATOM 24 CB VAL A 2 -0.114 -1.305 -3.786 1.00 14.11 C ATOM 25 CG1 VAL A 2 -0.401 -2.738 -4.207 1.00 35.22 C ATOM 26 CG2 VAL A 2 -1.085 -0.853 -2.705 1.00 21.40 C ATOM 0 H VAL A 2 1.588 0.885 -3.658 1.00 62.00 H new ATOM 0 HA VAL A 2 1.480 -1.790 -2.414 1.00 54.43 H new ATOM 0 HB VAL A 2 -0.250 -0.662 -4.656 1.00 14.11 H new ATOM 0 HG11 VAL A 2 -1.433 -2.817 -4.549 1.00 35.22 H new ATOM 0 HG12 VAL A 2 0.272 -3.021 -5.016 1.00 35.22 H new ATOM 0 HG13 VAL A 2 -0.249 -3.404 -3.358 1.00 35.22 H new ATOM 0 HG21 VAL A 2 -2.108 -0.958 -3.067 1.00 21.40 H new ATOM 0 HG22 VAL A 2 -0.951 -1.468 -1.815 1.00 21.40 H new ATOM 0 HG23 VAL A 2 -0.893 0.191 -2.457 1.00 21.40 H new ATOM 36 N ARG A 3 2.664 -0.711 -5.277 1.00 34.22 N ATOM 37 CA ARG A 3 3.562 -1.030 -6.380 1.00 24.05 C ATOM 38 C ARG A 3 4.817 -1.734 -5.872 1.00 24.12 C ATOM 39 O ARG A 3 5.413 -2.548 -6.577 1.00 60.54 O ATOM 40 CB ARG A 3 3.949 0.243 -7.135 1.00 20.13 C ATOM 41 CG ARG A 3 4.207 0.018 -8.616 1.00 24.15 C ATOM 42 CD ARG A 3 5.688 -0.179 -8.899 1.00 24.41 C ATOM 43 NE ARG A 3 5.920 -0.782 -10.209 1.00 55.31 N ATOM 44 CZ ARG A 3 7.099 -0.782 -10.820 1.00 51.53 C ATOM 45 NH1 ARG A 3 8.149 -0.214 -10.242 1.00 73.24 N ATOM 46 NH2 ARG A 3 7.230 -1.350 -12.012 1.00 21.20 N ATOM 0 H ARG A 3 2.365 0.264 -5.245 1.00 34.22 H new ATOM 0 HA ARG A 3 3.038 -1.702 -7.060 1.00 24.05 H new ATOM 0 HB2 ARG A 3 3.153 0.979 -7.021 1.00 20.13 H new ATOM 0 HB3 ARG A 3 4.843 0.668 -6.679 1.00 20.13 H new ATOM 0 HG2 ARG A 3 3.651 -0.856 -8.955 1.00 24.15 H new ATOM 0 HG3 ARG A 3 3.837 0.871 -9.185 1.00 24.15 H new ATOM 0 HD2 ARG A 3 6.198 0.783 -8.847 1.00 24.41 H new ATOM 0 HD3 ARG A 3 6.124 -0.812 -8.126 1.00 24.41 H new ATOM 0 HE ARG A 3 5.133 -1.228 -10.680 1.00 55.31 H new ATOM 0 HH11 ARG A 3 8.052 0.224 -9.326 1.00 73.24 H new ATOM 0 HH12 ARG A 3 9.054 -0.215 -10.713 1.00 73.24 H new ATOM 0 HH21 ARG A 3 6.425 -1.787 -12.460 1.00 21.20 H new ATOM 0 HH22 ARG A 3 8.136 -1.349 -12.480 1.00 21.20 H new ATOM 60 N TYR A 4 5.213 -1.414 -4.645 1.00 23.21 N ATOM 61 CA TYR A 4 6.399 -2.013 -4.044 1.00 31.42 C ATOM 62 C TYR A 4 6.014 -3.119 -3.066 1.00 21.05 C ATOM 63 O TYR A 4 4.855 -3.529 -2.997 1.00 32.11 O ATOM 64 CB TYR A 4 7.227 -0.947 -3.325 1.00 53.43 C ATOM 65 CG TYR A 4 7.414 0.319 -4.131 1.00 63.12 C ATOM 66 CD1 TYR A 4 7.711 0.265 -5.487 1.00 64.03 C ATOM 67 CD2 TYR A 4 7.293 1.569 -3.536 1.00 63.23 C ATOM 68 CE1 TYR A 4 7.884 1.419 -6.227 1.00 64.31 C ATOM 69 CE2 TYR A 4 7.463 2.728 -4.269 1.00 22.13 C ATOM 70 CZ TYR A 4 7.759 2.648 -5.613 1.00 60.44 C ATOM 71 OH TYR A 4 7.929 3.799 -6.347 1.00 42.23 O ATOM 0 H TYR A 4 4.730 -0.743 -4.047 1.00 23.21 H new ATOM 0 HA TYR A 4 6.998 -2.451 -4.843 1.00 31.42 H new ATOM 0 HB2 TYR A 4 6.743 -0.698 -2.381 1.00 53.43 H new ATOM 0 HB3 TYR A 4 8.206 -1.361 -3.082 1.00 53.43 H new ATOM 0 HD1 TYR A 4 7.808 -0.695 -5.971 1.00 64.03 H new ATOM 0 HD2 TYR A 4 7.062 1.636 -2.483 1.00 63.23 H new ATOM 0 HE1 TYR A 4 8.116 1.359 -7.280 1.00 64.31 H new ATOM 0 HE2 TYR A 4 7.364 3.692 -3.791 1.00 22.13 H new ATOM 0 HH TYR A 4 7.806 4.579 -5.766 1.00 42.23 H new ATOM 81 N THR A 5 6.996 -3.598 -2.308 1.00 70.20 N ATOM 82 CA THR A 5 6.763 -4.656 -1.333 1.00 74.33 C ATOM 83 C THR A 5 5.793 -4.201 -0.249 1.00 11.31 C ATOM 84 O THR A 5 5.610 -3.003 -0.028 1.00 22.43 O ATOM 85 CB THR A 5 8.077 -5.111 -0.672 1.00 64.23 C ATOM 86 OG1 THR A 5 7.846 -6.276 0.128 1.00 40.11 O ATOM 87 CG2 THR A 5 8.660 -4.003 0.192 1.00 21.32 C ATOM 0 H THR A 5 7.961 -3.269 -2.351 1.00 70.20 H new ATOM 0 HA THR A 5 6.329 -5.495 -1.876 1.00 74.33 H new ATOM 0 HB THR A 5 8.791 -5.349 -1.460 1.00 64.23 H new ATOM 0 HG1 THR A 5 8.687 -6.560 0.543 1.00 40.11 H new ATOM 0 HG21 THR A 5 9.588 -4.348 0.649 1.00 21.32 H new ATOM 0 HG22 THR A 5 8.863 -3.128 -0.426 1.00 21.32 H new ATOM 0 HG23 THR A 5 7.948 -3.738 0.973 1.00 21.32 H new ATOM 95 N LYS A 6 5.173 -5.163 0.426 1.00 2.22 N ATOM 96 CA LYS A 6 4.223 -4.861 1.490 1.00 31.32 C ATOM 97 C LYS A 6 4.880 -4.031 2.588 1.00 64.20 C ATOM 98 O LYS A 6 4.210 -3.286 3.303 1.00 42.43 O ATOM 99 CB LYS A 6 3.661 -6.156 2.082 1.00 2.12 C ATOM 100 CG LYS A 6 2.835 -6.966 1.099 1.00 62.55 C ATOM 101 CD LYS A 6 1.372 -6.559 1.131 1.00 74.22 C ATOM 102 CE LYS A 6 1.096 -5.394 0.192 1.00 24.34 C ATOM 103 NZ LYS A 6 -0.337 -5.331 -0.208 1.00 24.20 N ATOM 0 H LYS A 6 5.312 -6.159 0.255 1.00 2.22 H new ATOM 0 HA LYS A 6 3.407 -4.280 1.060 1.00 31.32 H new ATOM 0 HB2 LYS A 6 4.487 -6.770 2.442 1.00 2.12 H new ATOM 0 HB3 LYS A 6 3.045 -5.912 2.947 1.00 2.12 H new ATOM 0 HG2 LYS A 6 3.229 -6.830 0.092 1.00 62.55 H new ATOM 0 HG3 LYS A 6 2.924 -8.026 1.335 1.00 62.55 H new ATOM 0 HD2 LYS A 6 0.751 -7.409 0.850 1.00 74.22 H new ATOM 0 HD3 LYS A 6 1.092 -6.282 2.148 1.00 74.22 H new ATOM 0 HE2 LYS A 6 1.378 -4.461 0.679 1.00 24.34 H new ATOM 0 HE3 LYS A 6 1.718 -5.490 -0.698 1.00 24.34 H new ATOM 0 HZ1 LYS A 6 -0.484 -4.524 -0.847 1.00 24.20 H new ATOM 0 HZ2 LYS A 6 -0.600 -6.211 -0.695 1.00 24.20 H new ATOM 0 HZ3 LYS A 6 -0.929 -5.214 0.639 1.00 24.20 H new ATOM 117 N LYS A 7 6.196 -4.164 2.716 1.00 42.10 N ATOM 118 CA LYS A 7 6.946 -3.424 3.725 1.00 72.45 C ATOM 119 C LYS A 7 7.515 -2.134 3.142 1.00 33.43 C ATOM 120 O LYS A 7 7.332 -1.841 1.961 1.00 64.44 O ATOM 121 CB LYS A 7 8.079 -4.288 4.282 1.00 23.13 C ATOM 122 CG LYS A 7 8.212 -4.216 5.794 1.00 51.43 C ATOM 123 CD LYS A 7 7.186 -5.097 6.486 1.00 25.43 C ATOM 124 CE LYS A 7 7.504 -6.573 6.301 1.00 64.21 C ATOM 125 NZ LYS A 7 6.927 -7.406 7.392 1.00 23.21 N ATOM 0 H LYS A 7 6.766 -4.778 2.133 1.00 42.10 H new ATOM 0 HA LYS A 7 6.263 -3.166 4.534 1.00 72.45 H new ATOM 0 HB2 LYS A 7 7.912 -5.325 3.989 1.00 23.13 H new ATOM 0 HB3 LYS A 7 9.019 -3.976 3.828 1.00 23.13 H new ATOM 0 HG2 LYS A 7 9.215 -4.525 6.087 1.00 51.43 H new ATOM 0 HG3 LYS A 7 8.088 -3.184 6.122 1.00 51.43 H new ATOM 0 HD2 LYS A 7 7.159 -4.860 7.550 1.00 25.43 H new ATOM 0 HD3 LYS A 7 6.194 -4.885 6.087 1.00 25.43 H new ATOM 0 HE2 LYS A 7 7.114 -6.911 5.341 1.00 64.21 H new ATOM 0 HE3 LYS A 7 8.585 -6.711 6.272 1.00 64.21 H new ATOM 0 HZ1 LYS A 7 7.166 -8.405 7.229 1.00 23.21 H new ATOM 0 HZ2 LYS A 7 7.318 -7.101 8.306 1.00 23.21 H new ATOM 0 HZ3 LYS A 7 5.893 -7.295 7.404 1.00 23.21 H new ATOM 139 N VAL A 8 8.206 -1.367 3.979 1.00 30.02 N ATOM 140 CA VAL A 8 8.804 -0.110 3.547 1.00 50.43 C ATOM 141 C VAL A 8 9.651 -0.306 2.294 1.00 0.05 C ATOM 142 O VAL A 8 10.460 -1.229 2.201 1.00 71.35 O ATOM 143 CB VAL A 8 9.680 0.506 4.654 1.00 33.33 C ATOM 144 CG1 VAL A 8 10.774 -0.465 5.071 1.00 45.24 C ATOM 145 CG2 VAL A 8 10.275 1.826 4.190 1.00 11.53 C ATOM 0 H VAL A 8 8.365 -1.594 4.960 1.00 30.02 H new ATOM 0 HA VAL A 8 7.982 0.570 3.324 1.00 50.43 H new ATOM 0 HB VAL A 8 9.052 0.703 5.523 1.00 33.33 H new ATOM 0 HG11 VAL A 8 11.383 -0.013 5.854 1.00 45.24 H new ATOM 0 HG12 VAL A 8 10.322 -1.383 5.448 1.00 45.24 H new ATOM 0 HG13 VAL A 8 11.402 -0.696 4.211 1.00 45.24 H new ATOM 0 HG21 VAL A 8 10.891 2.247 4.985 1.00 11.53 H new ATOM 0 HG22 VAL A 8 10.889 1.657 3.306 1.00 11.53 H new ATOM 0 HG23 VAL A 8 9.472 2.522 3.946 1.00 11.53 H new ATOM 155 N PRO A 9 9.463 0.583 1.308 1.00 61.13 N ATOM 156 CA PRO A 9 10.202 0.529 0.043 1.00 52.23 C ATOM 157 C PRO A 9 11.674 0.885 0.216 1.00 44.33 C ATOM 158 O PRO A 9 12.007 1.967 0.698 1.00 45.40 O ATOM 159 CB PRO A 9 9.497 1.575 -0.824 1.00 40.53 C ATOM 160 CG PRO A 9 8.893 2.529 0.148 1.00 31.42 C ATOM 161 CD PRO A 9 8.515 1.709 1.351 1.00 5.22 C ATOM 0 HA PRO A 9 10.201 -0.472 -0.387 1.00 52.23 H new ATOM 0 HB2 PRO A 9 10.200 2.078 -1.487 1.00 40.53 H new ATOM 0 HB3 PRO A 9 8.735 1.118 -1.455 1.00 40.53 H new ATOM 0 HG2 PRO A 9 9.601 3.313 0.417 1.00 31.42 H new ATOM 0 HG3 PRO A 9 8.019 3.021 -0.279 1.00 31.42 H new ATOM 0 HD2 PRO A 9 8.612 2.281 2.274 1.00 5.22 H new ATOM 0 HD3 PRO A 9 7.482 1.367 1.295 1.00 5.22 H new ATOM 169 N GLN A 10 12.551 -0.032 -0.181 1.00 52.33 N ATOM 170 CA GLN A 10 13.988 0.187 -0.069 1.00 61.03 C ATOM 171 C GLN A 10 14.698 -0.181 -1.368 1.00 55.43 C ATOM 172 O GLN A 10 14.056 -0.426 -2.390 1.00 62.21 O ATOM 173 CB GLN A 10 14.561 -0.633 1.088 1.00 2.52 C ATOM 174 CG GLN A 10 13.785 -0.478 2.386 1.00 2.42 C ATOM 175 CD GLN A 10 14.622 -0.801 3.608 1.00 34.34 C ATOM 176 OE1 GLN A 10 14.759 -1.964 3.991 1.00 13.41 O ATOM 177 NE2 GLN A 10 15.187 0.228 4.229 1.00 72.22 N ATOM 0 H GLN A 10 12.291 -0.933 -0.583 1.00 52.33 H new ATOM 0 HA GLN A 10 14.154 1.246 0.127 1.00 61.03 H new ATOM 0 HB2 GLN A 10 14.573 -1.686 0.805 1.00 2.52 H new ATOM 0 HB3 GLN A 10 15.596 -0.336 1.255 1.00 2.52 H new ATOM 0 HG2 GLN A 10 13.415 0.544 2.464 1.00 2.42 H new ATOM 0 HG3 GLN A 10 12.913 -1.132 2.364 1.00 2.42 H new ATOM 0 HE21 GLN A 10 15.047 1.175 3.877 1.00 72.22 H new ATOM 0 HE22 GLN A 10 15.761 0.071 5.058 1.00 72.22 H new ATOM 186 N VAL A 11 16.026 -0.216 -1.322 1.00 75.21 N ATOM 187 CA VAL A 11 16.823 -0.554 -2.495 1.00 74.51 C ATOM 188 C VAL A 11 16.371 -1.878 -3.103 1.00 41.54 C ATOM 189 O VAL A 11 16.490 -2.090 -4.310 1.00 32.40 O ATOM 190 CB VAL A 11 18.321 -0.646 -2.148 1.00 75.15 C ATOM 191 CG1 VAL A 11 18.847 0.706 -1.692 1.00 12.10 C ATOM 192 CG2 VAL A 11 18.557 -1.707 -1.084 1.00 13.53 C ATOM 0 H VAL A 11 16.573 -0.014 -0.485 1.00 75.21 H new ATOM 0 HA VAL A 11 16.674 0.246 -3.221 1.00 74.51 H new ATOM 0 HB VAL A 11 18.867 -0.937 -3.045 1.00 75.15 H new ATOM 0 HG11 VAL A 11 19.907 0.622 -1.451 1.00 12.10 H new ATOM 0 HG12 VAL A 11 18.713 1.436 -2.490 1.00 12.10 H new ATOM 0 HG13 VAL A 11 18.299 1.030 -0.808 1.00 12.10 H new ATOM 0 HG21 VAL A 11 19.621 -1.758 -0.851 1.00 13.53 H new ATOM 0 HG22 VAL A 11 18.000 -1.449 -0.183 1.00 13.53 H new ATOM 0 HG23 VAL A 11 18.219 -2.675 -1.454 1.00 13.53 H new ATOM 202 N SER A 12 15.852 -2.764 -2.260 1.00 1.13 N ATOM 203 CA SER A 12 15.385 -4.069 -2.713 1.00 42.35 C ATOM 204 C SER A 12 13.864 -4.156 -2.642 1.00 73.13 C ATOM 205 O SER A 12 13.284 -4.238 -1.559 1.00 0.12 O ATOM 206 CB SER A 12 16.011 -5.180 -1.869 1.00 23.02 C ATOM 207 OG SER A 12 17.403 -4.971 -1.701 1.00 52.13 O ATOM 0 H SER A 12 15.744 -2.602 -1.259 1.00 1.13 H new ATOM 0 HA SER A 12 15.691 -4.196 -3.751 1.00 42.35 H new ATOM 0 HB2 SER A 12 15.526 -5.217 -0.894 1.00 23.02 H new ATOM 0 HB3 SER A 12 15.840 -6.144 -2.347 1.00 23.02 H new ATOM 0 HG SER A 12 17.779 -5.694 -1.157 1.00 52.13 H new ATOM 213 N THR A 13 13.221 -4.138 -3.806 1.00 60.11 N ATOM 214 CA THR A 13 11.767 -4.214 -3.878 1.00 4.14 C ATOM 215 C THR A 13 11.315 -4.896 -5.164 1.00 20.04 C ATOM 216 O THR A 13 12.054 -4.976 -6.145 1.00 54.24 O ATOM 217 CB THR A 13 11.127 -2.815 -3.799 1.00 44.05 C ATOM 218 OG1 THR A 13 12.005 -1.842 -4.376 1.00 5.44 O ATOM 219 CG2 THR A 13 10.822 -2.439 -2.357 1.00 70.43 C ATOM 0 H THR A 13 13.685 -4.071 -4.712 1.00 60.11 H new ATOM 0 HA THR A 13 11.438 -4.804 -3.023 1.00 4.14 H new ATOM 0 HB THR A 13 10.191 -2.836 -4.357 1.00 44.05 H new ATOM 0 HG1 THR A 13 12.587 -1.472 -3.679 1.00 5.44 H new ATOM 0 HG21 THR A 13 10.371 -1.447 -2.327 1.00 70.43 H new ATOM 0 HG22 THR A 13 10.130 -3.165 -1.930 1.00 70.43 H new ATOM 0 HG23 THR A 13 11.746 -2.435 -1.779 1.00 70.43 H new ATOM 227 N PRO A 14 10.072 -5.400 -5.161 1.00 61.24 N ATOM 228 CA PRO A 14 9.493 -6.084 -6.322 1.00 10.33 C ATOM 229 C PRO A 14 9.208 -5.128 -7.475 1.00 45.21 C ATOM 230 O PRO A 14 8.569 -4.091 -7.293 1.00 72.25 O ATOM 231 CB PRO A 14 8.187 -6.666 -5.775 1.00 40.21 C ATOM 232 CG PRO A 14 7.831 -5.786 -4.627 1.00 3.21 C ATOM 233 CD PRO A 14 9.136 -5.341 -4.026 1.00 61.31 C ATOM 0 HA PRO A 14 10.170 -6.832 -6.734 1.00 10.33 H new ATOM 0 HB2 PRO A 14 7.404 -6.663 -6.533 1.00 40.21 H new ATOM 0 HB3 PRO A 14 8.318 -7.700 -5.456 1.00 40.21 H new ATOM 0 HG2 PRO A 14 7.242 -4.931 -4.959 1.00 3.21 H new ATOM 0 HG3 PRO A 14 7.228 -6.324 -3.896 1.00 3.21 H new ATOM 0 HD2 PRO A 14 9.066 -4.334 -3.615 1.00 61.31 H new ATOM 0 HD3 PRO A 14 9.448 -5.997 -3.213 1.00 61.31 H new