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+ 166:sc= -0.0503 (180deg=-0.289) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.123 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 45:sc= 1.19 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 0.743 2.038 -0.972 1.00 53.44 N ATOM 2 CA LEU A 1 2.114 1.756 -1.381 1.00 43.45 C ATOM 3 C LEU A 1 2.193 0.444 -2.155 1.00 51.22 C ATOM 4 O LEU A 1 3.230 -0.219 -2.170 1.00 43.54 O ATOM 5 CB LEU A 1 3.030 1.696 -0.158 1.00 21.23 C ATOM 6 CG LEU A 1 4.523 1.884 -0.427 1.00 4.51 C ATOM 7 CD1 LEU A 1 4.880 3.363 -0.443 1.00 24.34 C ATOM 8 CD2 LEU A 1 5.351 1.145 0.615 1.00 53.24 C ATOM 0 H1 LEU A 1 0.742 2.793 -0.257 1.00 53.44 H new ATOM 0 H2 LEU A 1 0.190 2.343 -1.798 1.00 53.44 H new ATOM 0 H3 LEU A 1 0.317 1.179 -0.568 1.00 53.44 H new ATOM 0 HA LEU A 1 2.445 2.563 -2.035 1.00 43.45 H new ATOM 0 HB2 LEU A 1 2.710 2.461 0.549 1.00 21.23 H new ATOM 0 HB3 LEU A 1 2.888 0.732 0.330 1.00 21.23 H new ATOM 0 HG LEU A 1 4.751 1.465 -1.407 1.00 4.51 H new ATOM 0 HD11 LEU A 1 5.947 3.478 -0.636 1.00 24.34 H new ATOM 0 HD12 LEU A 1 4.313 3.866 -1.227 1.00 24.34 H new ATOM 0 HD13 LEU A 1 4.636 3.807 0.522 1.00 24.34 H new ATOM 0 HD21 LEU A 1 6.411 1.290 0.407 1.00 53.24 H new ATOM 0 HD22 LEU A 1 5.119 1.534 1.607 1.00 53.24 H new ATOM 0 HD23 LEU A 1 5.117 0.081 0.578 1.00 53.24 H new ATOM 20 N VAL A 2 1.090 0.076 -2.799 1.00 32.42 N ATOM 21 CA VAL A 2 1.034 -1.156 -3.578 1.00 5.42 C ATOM 22 C VAL A 2 2.065 -1.142 -4.701 1.00 42.10 C ATOM 23 O VAL A 2 2.512 -2.193 -5.160 1.00 73.33 O ATOM 24 CB VAL A 2 -0.365 -1.375 -4.183 1.00 0.42 C ATOM 25 CG1 VAL A 2 -0.410 -2.678 -4.966 1.00 53.42 C ATOM 26 CG2 VAL A 2 -1.425 -1.362 -3.091 1.00 44.15 C ATOM 0 H VAL A 2 0.223 0.613 -2.797 1.00 32.42 H new ATOM 0 HA VAL A 2 1.257 -1.974 -2.893 1.00 5.42 H new ATOM 0 HB VAL A 2 -0.576 -0.558 -4.872 1.00 0.42 H new ATOM 0 HG11 VAL A 2 -1.406 -2.816 -5.386 1.00 53.42 H new ATOM 0 HG12 VAL A 2 0.322 -2.643 -5.773 1.00 53.42 H new ATOM 0 HG13 VAL A 2 -0.178 -3.510 -4.301 1.00 53.42 H new ATOM 0 HG21 VAL A 2 -2.408 -1.518 -3.536 1.00 44.15 H new ATOM 0 HG22 VAL A 2 -1.220 -2.158 -2.375 1.00 44.15 H new ATOM 0 HG23 VAL A 2 -1.408 -0.400 -2.578 1.00 44.15 H new ATOM 36 N ARG A 3 2.439 0.056 -5.139 1.00 24.23 N ATOM 37 CA ARG A 3 3.418 0.207 -6.209 1.00 73.32 C ATOM 38 C ARG A 3 4.685 -0.587 -5.904 1.00 14.13 C ATOM 39 O ARG A 3 5.272 -1.205 -6.792 1.00 53.23 O ATOM 40 CB ARG A 3 3.764 1.683 -6.408 1.00 53.53 C ATOM 41 CG ARG A 3 4.116 2.038 -7.844 1.00 11.34 C ATOM 42 CD ARG A 3 2.871 2.324 -8.669 1.00 33.25 C ATOM 43 NE ARG A 3 2.207 3.555 -8.249 1.00 53.12 N ATOM 44 CZ ARG A 3 2.706 4.768 -8.460 1.00 22.21 C ATOM 45 NH1 ARG A 3 3.868 4.911 -9.082 1.00 24.11 N ATOM 46 NH2 ARG A 3 2.043 5.841 -8.049 1.00 34.34 N ATOM 0 H ARG A 3 2.079 0.936 -4.769 1.00 24.23 H new ATOM 0 HA ARG A 3 2.978 -0.183 -7.127 1.00 73.32 H new ATOM 0 HB2 ARG A 3 2.918 2.292 -6.089 1.00 53.53 H new ATOM 0 HB3 ARG A 3 4.604 1.941 -5.763 1.00 53.53 H new ATOM 0 HG2 ARG A 3 4.769 2.911 -7.854 1.00 11.34 H new ATOM 0 HG3 ARG A 3 4.673 1.218 -8.297 1.00 11.34 H new ATOM 0 HD2 ARG A 3 3.143 2.400 -9.722 1.00 33.25 H new ATOM 0 HD3 ARG A 3 2.177 1.489 -8.579 1.00 33.25 H new ATOM 0 HE ARG A 3 1.311 3.479 -7.767 1.00 53.12 H new ATOM 0 HH11 ARG A 3 4.381 4.089 -9.400 1.00 24.11 H new ATOM 0 HH12 ARG A 3 4.249 5.843 -9.243 1.00 24.11 H new ATOM 0 HH21 ARG A 3 1.149 5.735 -7.570 1.00 34.34 H new ATOM 0 HH22 ARG A 3 2.428 6.772 -8.212 1.00 34.34 H new ATOM 60 N TYR A 4 5.100 -0.565 -4.642 1.00 44.23 N ATOM 61 CA TYR A 4 6.299 -1.280 -4.220 1.00 41.51 C ATOM 62 C TYR A 4 5.936 -2.564 -3.482 1.00 73.40 C ATOM 63 O TYR A 4 4.771 -2.961 -3.436 1.00 54.30 O ATOM 64 CB TYR A 4 7.160 -0.389 -3.323 1.00 11.22 C ATOM 65 CG TYR A 4 7.327 1.019 -3.848 1.00 51.13 C ATOM 66 CD1 TYR A 4 7.574 1.254 -5.196 1.00 34.25 C ATOM 67 CD2 TYR A 4 7.239 2.114 -2.998 1.00 50.31 C ATOM 68 CE1 TYR A 4 7.727 2.538 -5.680 1.00 45.33 C ATOM 69 CE2 TYR A 4 7.390 3.402 -3.474 1.00 40.22 C ATOM 70 CZ TYR A 4 7.634 3.609 -4.816 1.00 4.11 C ATOM 71 OH TYR A 4 7.787 4.890 -5.294 1.00 11.52 O ATOM 0 H TYR A 4 4.624 -0.060 -3.894 1.00 44.23 H new ATOM 0 HA TYR A 4 6.867 -1.544 -5.112 1.00 41.51 H new ATOM 0 HB2 TYR A 4 6.712 -0.347 -2.330 1.00 11.22 H new ATOM 0 HB3 TYR A 4 8.144 -0.844 -3.210 1.00 11.22 H new ATOM 0 HD1 TYR A 4 7.647 0.418 -5.876 1.00 34.25 H new ATOM 0 HD2 TYR A 4 7.049 1.956 -1.947 1.00 50.31 H new ATOM 0 HE1 TYR A 4 7.919 2.703 -6.730 1.00 45.33 H new ATOM 0 HE2 TYR A 4 7.317 4.242 -2.799 1.00 40.22 H new ATOM 0 HH TYR A 4 7.691 5.528 -4.556 1.00 11.52 H new ATOM 81 N THR A 5 6.943 -3.212 -2.904 1.00 34.11 N ATOM 82 CA THR A 5 6.732 -4.452 -2.168 1.00 35.11 C ATOM 83 C THR A 5 5.735 -4.254 -1.031 1.00 63.12 C ATOM 84 O THR A 5 5.323 -3.131 -0.742 1.00 13.23 O ATOM 85 CB THR A 5 8.052 -4.994 -1.589 1.00 43.32 C ATOM 86 OG1 THR A 5 7.851 -6.308 -1.056 1.00 44.43 O ATOM 87 CG2 THR A 5 8.583 -4.075 -0.499 1.00 52.43 C ATOM 0 H THR A 5 7.913 -2.898 -2.932 1.00 34.11 H new ATOM 0 HA THR A 5 6.331 -5.176 -2.878 1.00 35.11 H new ATOM 0 HB THR A 5 8.785 -5.038 -2.395 1.00 43.32 H new ATOM 0 HG1 THR A 5 8.696 -6.646 -0.691 1.00 44.43 H new ATOM 0 HG21 THR A 5 9.516 -4.479 -0.105 1.00 52.43 H new ATOM 0 HG22 THR A 5 8.763 -3.084 -0.915 1.00 52.43 H new ATOM 0 HG23 THR A 5 7.851 -4.003 0.305 1.00 52.43 H new ATOM 95 N LYS A 6 5.352 -5.352 -0.389 1.00 20.23 N ATOM 96 CA LYS A 6 4.405 -5.300 0.719 1.00 60.02 C ATOM 97 C LYS A 6 5.115 -4.963 2.026 1.00 32.12 C ATOM 98 O LYS A 6 5.014 -5.700 3.007 1.00 11.14 O ATOM 99 CB LYS A 6 3.672 -6.637 0.854 1.00 44.23 C ATOM 100 CG LYS A 6 2.295 -6.515 1.481 1.00 55.40 C ATOM 101 CD LYS A 6 1.218 -6.317 0.427 1.00 13.24 C ATOM 102 CE LYS A 6 1.046 -4.847 0.075 1.00 33.13 C ATOM 103 NZ LYS A 6 -0.297 -4.569 -0.505 1.00 34.22 N ATOM 0 H LYS A 6 5.683 -6.290 -0.617 1.00 20.23 H new ATOM 0 HA LYS A 6 3.679 -4.515 0.507 1.00 60.02 H new ATOM 0 HB2 LYS A 6 3.574 -7.089 -0.133 1.00 44.23 H new ATOM 0 HB3 LYS A 6 4.277 -7.314 1.456 1.00 44.23 H new ATOM 0 HG2 LYS A 6 2.077 -7.412 2.061 1.00 55.40 H new ATOM 0 HG3 LYS A 6 2.284 -5.676 2.176 1.00 55.40 H new ATOM 0 HD2 LYS A 6 1.478 -6.879 -0.470 1.00 13.24 H new ATOM 0 HD3 LYS A 6 0.272 -6.718 0.792 1.00 13.24 H new ATOM 0 HE2 LYS A 6 1.188 -4.240 0.969 1.00 33.13 H new ATOM 0 HE3 LYS A 6 1.817 -4.551 -0.636 1.00 33.13 H new ATOM 0 HZ1 LYS A 6 -0.375 -3.557 -0.731 1.00 34.22 H new ATOM 0 HZ2 LYS A 6 -0.423 -5.129 -1.373 1.00 34.22 H new ATOM 0 HZ3 LYS A 6 -1.033 -4.827 0.183 1.00 34.22 H new ATOM 117 N LYS A 7 5.832 -3.845 2.034 1.00 51.54 N ATOM 118 CA LYS A 7 6.557 -3.408 3.221 1.00 54.51 C ATOM 119 C LYS A 7 7.173 -2.029 3.005 1.00 21.14 C ATOM 120 O LYS A 7 6.970 -1.403 1.965 1.00 11.22 O ATOM 121 CB LYS A 7 7.650 -4.417 3.576 1.00 24.24 C ATOM 122 CG LYS A 7 7.393 -5.161 4.875 1.00 35.12 C ATOM 123 CD LYS A 7 7.414 -4.222 6.070 1.00 64.04 C ATOM 124 CE LYS A 7 8.837 -3.869 6.475 1.00 23.11 C ATOM 125 NZ LYS A 7 9.399 -4.853 7.442 1.00 52.13 N ATOM 0 H LYS A 7 5.927 -3.224 1.230 1.00 51.54 H new ATOM 0 HA LYS A 7 5.848 -3.344 4.047 1.00 54.51 H new ATOM 0 HB2 LYS A 7 7.743 -5.140 2.765 1.00 24.24 H new ATOM 0 HB3 LYS A 7 8.604 -3.896 3.649 1.00 24.24 H new ATOM 0 HG2 LYS A 7 6.427 -5.663 4.823 1.00 35.12 H new ATOM 0 HG3 LYS A 7 8.148 -5.936 5.007 1.00 35.12 H new ATOM 0 HD2 LYS A 7 6.867 -3.311 5.828 1.00 64.04 H new ATOM 0 HD3 LYS A 7 6.900 -4.689 6.910 1.00 64.04 H new ATOM 0 HE2 LYS A 7 9.468 -3.831 5.587 1.00 23.11 H new ATOM 0 HE3 LYS A 7 8.852 -2.874 6.920 1.00 23.11 H new ATOM 0 HZ1 LYS A 7 10.370 -4.577 7.693 1.00 52.13 H new ATOM 0 HZ2 LYS A 7 8.811 -4.871 8.300 1.00 52.13 H new ATOM 0 HZ3 LYS A 7 9.409 -5.799 7.009 1.00 52.13 H new ATOM 139 N VAL A 8 7.928 -1.562 3.995 1.00 65.33 N ATOM 140 CA VAL A 8 8.577 -0.259 3.912 1.00 71.11 C ATOM 141 C VAL A 8 9.368 -0.120 2.616 1.00 30.11 C ATOM 142 O VAL A 8 10.122 -1.010 2.222 1.00 44.42 O ATOM 143 CB VAL A 8 9.522 -0.026 5.105 1.00 4.22 C ATOM 144 CG1 VAL A 8 10.578 -1.119 5.172 1.00 70.00 C ATOM 145 CG2 VAL A 8 10.170 1.347 5.011 1.00 43.34 C ATOM 0 H VAL A 8 8.105 -2.067 4.863 1.00 65.33 H new ATOM 0 HA VAL A 8 7.786 0.490 3.933 1.00 71.11 H new ATOM 0 HB VAL A 8 8.936 -0.064 6.023 1.00 4.22 H new ATOM 0 HG11 VAL A 8 11.236 -0.937 6.021 1.00 70.00 H new ATOM 0 HG12 VAL A 8 10.092 -2.088 5.290 1.00 70.00 H new ATOM 0 HG13 VAL A 8 11.163 -1.116 4.252 1.00 70.00 H new ATOM 0 HG21 VAL A 8 10.835 1.495 5.862 1.00 43.34 H new ATOM 0 HG22 VAL A 8 10.743 1.416 4.087 1.00 43.34 H new ATOM 0 HG23 VAL A 8 9.397 2.115 5.017 1.00 43.34 H new ATOM 155 N PRO A 9 9.194 1.023 1.936 1.00 33.12 N ATOM 156 CA PRO A 9 9.884 1.306 0.674 1.00 12.54 C ATOM 157 C PRO A 9 11.378 1.536 0.870 1.00 45.20 C ATOM 158 O PRO A 9 11.787 2.496 1.522 1.00 2.25 O ATOM 159 CB PRO A 9 9.206 2.587 0.179 1.00 22.35 C ATOM 160 CG PRO A 9 8.688 3.242 1.413 1.00 45.41 C ATOM 161 CD PRO A 9 8.310 2.127 2.347 1.00 31.32 C ATOM 0 HA PRO A 9 9.814 0.473 -0.025 1.00 12.54 H new ATOM 0 HB2 PRO A 9 9.912 3.232 -0.345 1.00 22.35 H new ATOM 0 HB3 PRO A 9 8.399 2.364 -0.519 1.00 22.35 H new ATOM 0 HG2 PRO A 9 9.445 3.886 1.860 1.00 45.41 H new ATOM 0 HG3 PRO A 9 7.827 3.872 1.188 1.00 45.41 H new ATOM 0 HD2 PRO A 9 8.471 2.404 3.389 1.00 31.32 H new ATOM 0 HD3 PRO A 9 7.258 1.858 2.247 1.00 31.32 H new ATOM 169 N GLN A 10 12.188 0.650 0.300 1.00 23.44 N ATOM 170 CA GLN A 10 13.638 0.757 0.413 1.00 21.12 C ATOM 171 C GLN A 10 14.316 0.385 -0.902 1.00 15.23 C ATOM 172 O GLN A 10 13.656 0.232 -1.930 1.00 23.20 O ATOM 173 CB GLN A 10 14.151 -0.144 1.538 1.00 64.23 C ATOM 174 CG GLN A 10 14.139 -1.623 1.186 1.00 63.03 C ATOM 175 CD GLN A 10 14.401 -2.511 2.386 1.00 15.14 C ATOM 176 OE1 GLN A 10 13.483 -3.128 2.928 1.00 70.43 O ATOM 177 NE2 GLN A 10 15.657 -2.580 2.810 1.00 42.22 N ATOM 0 H GLN A 10 11.865 -0.150 -0.245 1.00 23.44 H new ATOM 0 HA GLN A 10 13.883 1.793 0.646 1.00 21.12 H new ATOM 0 HB2 GLN A 10 15.168 0.152 1.794 1.00 64.23 H new ATOM 0 HB3 GLN A 10 13.540 0.015 2.427 1.00 64.23 H new ATOM 0 HG2 GLN A 10 13.173 -1.881 0.752 1.00 63.03 H new ATOM 0 HG3 GLN A 10 14.893 -1.817 0.424 1.00 63.03 H new ATOM 0 HE21 GLN A 10 16.387 -2.052 2.331 1.00 42.22 H new ATOM 0 HE22 GLN A 10 15.892 -3.161 3.615 1.00 42.22 H new ATOM 186 N VAL A 11 15.636 0.242 -0.861 1.00 45.04 N ATOM 187 CA VAL A 11 16.404 -0.112 -2.050 1.00 35.54 C ATOM 188 C VAL A 11 16.344 -1.613 -2.315 1.00 13.40 C ATOM 189 O VAL A 11 17.374 -2.283 -2.382 1.00 72.04 O ATOM 190 CB VAL A 11 17.877 0.316 -1.915 1.00 30.53 C ATOM 191 CG1 VAL A 11 17.997 1.832 -1.937 1.00 31.32 C ATOM 192 CG2 VAL A 11 18.483 -0.257 -0.643 1.00 24.15 C ATOM 0 H VAL A 11 16.197 0.366 -0.018 1.00 45.04 H new ATOM 0 HA VAL A 11 15.955 0.421 -2.888 1.00 35.54 H new ATOM 0 HB VAL A 11 18.432 -0.080 -2.765 1.00 30.53 H new ATOM 0 HG11 VAL A 11 19.045 2.115 -1.840 1.00 31.32 H new ATOM 0 HG12 VAL A 11 17.603 2.215 -2.878 1.00 31.32 H new ATOM 0 HG13 VAL A 11 17.429 2.254 -1.108 1.00 31.32 H new ATOM 0 HG21 VAL A 11 19.524 0.055 -0.563 1.00 24.15 H new ATOM 0 HG22 VAL A 11 17.928 0.108 0.221 1.00 24.15 H new ATOM 0 HG23 VAL A 11 18.432 -1.345 -0.674 1.00 24.15 H new ATOM 202 N SER A 12 15.130 -2.133 -2.465 1.00 61.45 N ATOM 203 CA SER A 12 14.935 -3.556 -2.721 1.00 10.25 C ATOM 204 C SER A 12 13.462 -3.866 -2.970 1.00 42.14 C ATOM 205 O SER A 12 12.604 -3.580 -2.135 1.00 1.53 O ATOM 206 CB SER A 12 15.449 -4.382 -1.540 1.00 72.41 C ATOM 207 OG SER A 12 16.784 -4.805 -1.756 1.00 72.55 O ATOM 0 H SER A 12 14.267 -1.591 -2.414 1.00 61.45 H new ATOM 0 HA SER A 12 15.500 -3.821 -3.615 1.00 10.25 H new ATOM 0 HB2 SER A 12 15.395 -3.789 -0.627 1.00 72.41 H new ATOM 0 HB3 SER A 12 14.808 -5.251 -1.394 1.00 72.41 H new ATOM 0 HG SER A 12 17.312 -4.057 -2.106 1.00 72.55 H new ATOM 213 N THR A 13 13.176 -4.454 -4.128 1.00 13.21 N ATOM 214 CA THR A 13 11.808 -4.802 -4.490 1.00 72.42 C ATOM 215 C THR A 13 11.769 -6.071 -5.335 1.00 12.14 C ATOM 216 O THR A 13 12.761 -6.470 -5.945 1.00 30.25 O ATOM 217 CB THR A 13 11.124 -3.661 -5.267 1.00 22.23 C ATOM 218 OG1 THR A 13 12.093 -2.948 -6.044 1.00 30.24 O ATOM 219 CG2 THR A 13 10.425 -2.702 -4.315 1.00 75.42 C ATOM 0 H THR A 13 13.874 -4.699 -4.831 1.00 13.21 H new ATOM 0 HA THR A 13 11.268 -4.971 -3.558 1.00 72.42 H new ATOM 0 HB THR A 13 10.378 -4.098 -5.930 1.00 22.23 H new ATOM 0 HG1 THR A 13 11.650 -2.226 -6.536 1.00 30.24 H new ATOM 0 HG21 THR A 13 9.949 -1.905 -4.886 1.00 75.42 H new ATOM 0 HG22 THR A 13 9.668 -3.242 -3.745 1.00 75.42 H new ATOM 0 HG23 THR A 13 11.156 -2.272 -3.630 1.00 75.42 H new ATOM 227 N PRO A 14 10.596 -6.721 -5.373 1.00 63.23 N ATOM 228 CA PRO A 14 10.400 -7.954 -6.141 1.00 70.25 C ATOM 229 C PRO A 14 10.426 -7.710 -7.646 1.00 51.14 C ATOM 230 O PRO A 14 9.747 -6.816 -8.153 1.00 41.02 O ATOM 231 CB PRO A 14 9.013 -8.430 -5.701 1.00 3.42 C ATOM 232 CG PRO A 14 8.312 -7.192 -5.258 1.00 75.22 C ATOM 233 CD PRO A 14 9.372 -6.302 -4.671 1.00 32.53 C ATOM 0 HA PRO A 14 11.193 -8.679 -5.957 1.00 70.25 H new ATOM 0 HB2 PRO A 14 8.482 -8.914 -6.521 1.00 3.42 H new ATOM 0 HB3 PRO A 14 9.082 -9.157 -4.892 1.00 3.42 H new ATOM 0 HG2 PRO A 14 7.814 -6.705 -6.096 1.00 75.22 H new ATOM 0 HG3 PRO A 14 7.543 -7.422 -4.520 1.00 75.22 H new ATOM 0 HD2 PRO A 14 9.152 -5.248 -4.842 1.00 32.53 H new ATOM 0 HD3 PRO A 14 9.460 -6.439 -3.593 1.00 32.53 H new