USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 104 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 VAL N :NH3+ 168:sc= -1.96 (180deg=-2.26) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.329 0.000 0.000 1.00 3.00 N ATOM 2 CA VAL A 1 2.094 -0.002 -1.242 1.00 12.15 C ATOM 3 C VAL A 1 3.056 -1.183 -1.293 1.00 21.25 C ATOM 4 O VAL A 1 3.059 -1.953 -2.252 1.00 61.43 O ATOM 5 CB VAL A 1 2.892 1.304 -1.411 1.00 3.31 C ATOM 6 CG1 VAL A 1 3.757 1.244 -2.661 1.00 73.51 C ATOM 7 CG2 VAL A 1 1.953 2.500 -1.460 1.00 20.12 C ATOM 0 H1 VAL A 1 0.837 0.910 0.103 1.00 3.00 H new ATOM 0 H2 VAL A 1 0.631 -0.771 -0.021 1.00 3.00 H new ATOM 0 H3 VAL A 1 1.973 -0.138 0.805 1.00 3.00 H new ATOM 0 HA VAL A 1 1.375 -0.088 -2.057 1.00 12.15 H new ATOM 0 HB VAL A 1 3.549 1.422 -0.549 1.00 3.31 H new ATOM 0 HG11 VAL A 1 4.313 2.176 -2.764 1.00 73.51 H new ATOM 0 HG12 VAL A 1 4.456 0.411 -2.580 1.00 73.51 H new ATOM 0 HG13 VAL A 1 3.123 1.102 -3.536 1.00 73.51 H new ATOM 0 HG21 VAL A 1 2.534 3.414 -1.580 1.00 20.12 H new ATOM 0 HG22 VAL A 1 1.269 2.392 -2.302 1.00 20.12 H new ATOM 0 HG23 VAL A 1 1.382 2.552 -0.533 1.00 20.12 H new ATOM 17 N ALA A 2 3.872 -1.320 -0.252 1.00 71.13 N ATOM 18 CA ALA A 2 4.838 -2.409 -0.177 1.00 74.31 C ATOM 19 C ALA A 2 4.598 -3.271 1.058 1.00 60.10 C ATOM 20 O ALA A 2 4.409 -4.483 0.954 1.00 63.24 O ATOM 21 CB ALA A 2 6.256 -1.858 -0.171 1.00 53.12 C ATOM 0 H ALA A 2 3.883 -0.690 0.550 1.00 71.13 H new ATOM 0 HA ALA A 2 4.709 -3.038 -1.058 1.00 74.31 H new ATOM 0 HB1 ALA A 2 6.967 -2.683 -0.115 1.00 53.12 H new ATOM 0 HB2 ALA A 2 6.430 -1.291 -1.086 1.00 53.12 H new ATOM 0 HB3 ALA A 2 6.389 -1.205 0.692 1.00 53.12 H new ATOM 27 N ARG A 3 4.608 -2.638 2.226 1.00 34.05 N ATOM 28 CA ARG A 3 4.393 -3.348 3.482 1.00 42.23 C ATOM 29 C ARG A 3 3.176 -2.795 4.218 1.00 43.01 C ATOM 30 O ARG A 3 2.121 -3.426 4.255 1.00 52.11 O ATOM 31 CB ARG A 3 5.633 -3.240 4.371 1.00 21.33 C ATOM 32 CG ARG A 3 6.799 -4.092 3.897 1.00 71.33 C ATOM 33 CD ARG A 3 8.100 -3.305 3.894 1.00 53.40 C ATOM 34 NE ARG A 3 9.252 -4.149 4.198 1.00 34.20 N ATOM 35 CZ ARG A 3 10.507 -3.800 3.940 1.00 22.32 C ATOM 36 NH1 ARG A 3 10.771 -2.629 3.377 1.00 21.40 N ATOM 37 NH2 ARG A 3 11.502 -4.623 4.246 1.00 30.43 N ATOM 0 H ARG A 3 4.763 -1.635 2.329 1.00 34.05 H new ATOM 0 HA ARG A 3 4.210 -4.397 3.251 1.00 42.23 H new ATOM 0 HB2 ARG A 3 5.949 -2.198 4.414 1.00 21.33 H new ATOM 0 HB3 ARG A 3 5.368 -3.534 5.387 1.00 21.33 H new ATOM 0 HG2 ARG A 3 6.901 -4.963 4.544 1.00 71.33 H new ATOM 0 HG3 ARG A 3 6.595 -4.463 2.893 1.00 71.33 H new ATOM 0 HD2 ARG A 3 8.239 -2.839 2.918 1.00 53.40 H new ATOM 0 HD3 ARG A 3 8.038 -2.500 4.626 1.00 53.40 H new ATOM 0 HE ARG A 3 9.084 -5.056 4.632 1.00 34.20 H new ATOM 0 HH11 ARG A 3 10.009 -1.993 3.141 1.00 21.40 H new ATOM 0 HH12 ARG A 3 11.736 -2.364 3.180 1.00 21.40 H new ATOM 0 HH21 ARG A 3 11.303 -5.525 4.680 1.00 30.43 H new ATOM 0 HH22 ARG A 3 12.466 -4.354 4.047 1.00 30.43 H new ATOM 51 N GLY A 4 3.332 -1.612 4.804 1.00 45.42 N ATOM 52 CA GLY A 4 2.239 -0.994 5.532 1.00 63.14 C ATOM 53 C GLY A 4 1.812 0.327 4.925 1.00 50.55 C ATOM 54 O GLY A 4 0.921 0.998 5.445 1.00 34.15 O ATOM 0 H GLY A 4 4.196 -1.070 4.788 1.00 45.42 H new ATOM 0 HA2 GLY A 4 1.388 -1.674 5.549 1.00 63.14 H new ATOM 0 HA3 GLY A 4 2.541 -0.834 6.567 1.00 63.14 H new ATOM 58 N TRP A 5 2.450 0.704 3.822 1.00 75.41 N ATOM 59 CA TRP A 5 2.131 1.955 3.144 1.00 0.34 C ATOM 60 C TRP A 5 0.634 2.064 2.877 1.00 60.24 C ATOM 61 O TRP A 5 0.142 1.595 1.851 1.00 33.34 O ATOM 62 CB TRP A 5 2.906 2.059 1.830 1.00 72.03 C ATOM 63 CG TRP A 5 3.643 3.355 1.675 1.00 22.43 C ATOM 64 CD1 TRP A 5 4.827 3.551 1.023 1.00 52.21 C ATOM 65 CD2 TRP A 5 3.247 4.632 2.185 1.00 14.40 C ATOM 66 NE1 TRP A 5 5.190 4.874 1.096 1.00 11.44 N ATOM 67 CE2 TRP A 5 4.237 5.559 1.803 1.00 32.33 C ATOM 68 CE3 TRP A 5 2.151 5.085 2.925 1.00 73.42 C ATOM 69 CZ2 TRP A 5 4.162 6.908 2.138 1.00 1.13 C ATOM 70 CZ3 TRP A 5 2.078 6.424 3.257 1.00 43.02 C ATOM 71 CH2 TRP A 5 3.078 7.323 2.863 1.00 2.22 C ATOM 0 H TRP A 5 3.191 0.161 3.379 1.00 75.41 H new ATOM 0 HA TRP A 5 2.425 2.778 3.796 1.00 0.34 H new ATOM 0 HB2 TRP A 5 3.618 1.235 1.770 1.00 72.03 H new ATOM 0 HB3 TRP A 5 2.212 1.942 0.997 1.00 72.03 H new ATOM 0 HD1 TRP A 5 5.394 2.780 0.524 1.00 52.21 H new ATOM 0 HE1 TRP A 5 6.033 5.281 0.690 1.00 11.44 H new ATOM 0 HE3 TRP A 5 1.375 4.400 3.232 1.00 73.42 H new ATOM 0 HZ2 TRP A 5 4.932 7.603 1.836 1.00 1.13 H new ATOM 0 HZ3 TRP A 5 1.236 6.784 3.830 1.00 43.02 H new ATOM 0 HH2 TRP A 5 2.992 8.364 3.137 1.00 2.22 H new ATOM 82 N GLY A 6 -0.086 2.686 3.806 1.00 62.15 N ATOM 83 CA GLY A 6 -1.520 2.844 3.650 1.00 41.41 C ATOM 84 C GLY A 6 -1.893 4.180 3.038 1.00 43.11 C ATOM 85 O GLY A 6 -2.177 4.265 1.843 1.00 11.21 O ATOM 0 H GLY A 6 0.298 3.083 4.663 1.00 62.15 H new ATOM 0 HA2 GLY A 6 -1.905 2.040 3.022 1.00 41.41 H new ATOM 0 HA3 GLY A 6 -2.001 2.747 4.623 1.00 41.41 H new ATOM 89 N ARG A 7 -1.893 5.226 3.858 1.00 30.42 N ATOM 90 CA ARG A 7 -2.237 6.563 3.391 1.00 3.20 C ATOM 91 C ARG A 7 -1.048 7.510 3.531 1.00 72.13 C ATOM 92 O ARG A 7 -0.357 7.804 2.555 1.00 1.43 O ATOM 93 CB ARG A 7 -3.432 7.109 4.175 1.00 61.13 C ATOM 94 CG ARG A 7 -4.764 6.514 3.747 1.00 65.10 C ATOM 95 CD ARG A 7 -5.845 7.579 3.654 1.00 33.31 C ATOM 96 NE ARG A 7 -6.483 7.825 4.945 1.00 43.43 N ATOM 97 CZ ARG A 7 -7.297 6.960 5.540 1.00 42.54 C ATOM 98 NH1 ARG A 7 -7.571 5.798 4.963 1.00 44.40 N ATOM 99 NH2 ARG A 7 -7.838 7.257 6.714 1.00 13.20 N ATOM 0 H ARG A 7 -1.658 5.173 4.849 1.00 30.42 H new ATOM 0 HA ARG A 7 -2.504 6.495 2.336 1.00 3.20 H new ATOM 0 HB2 ARG A 7 -3.280 6.912 5.236 1.00 61.13 H new ATOM 0 HB3 ARG A 7 -3.471 8.192 4.054 1.00 61.13 H new ATOM 0 HG2 ARG A 7 -4.651 6.023 2.780 1.00 65.10 H new ATOM 0 HG3 ARG A 7 -5.067 5.747 4.460 1.00 65.10 H new ATOM 0 HD2 ARG A 7 -5.409 8.506 3.282 1.00 33.31 H new ATOM 0 HD3 ARG A 7 -6.599 7.268 2.930 1.00 33.31 H new ATOM 0 HE ARG A 7 -6.293 8.710 5.416 1.00 43.43 H new ATOM 0 HH11 ARG A 7 -7.156 5.567 4.060 1.00 44.40 H new ATOM 0 HH12 ARG A 7 -8.196 5.136 5.422 1.00 44.40 H new ATOM 0 HH21 ARG A 7 -7.629 8.150 7.161 1.00 13.20 H new ATOM 0 HH22 ARG A 7 -8.463 6.592 7.170 1.00 13.20 H new ATOM 113 N LYS A 8 -0.817 7.984 4.750 1.00 45.41 N ATOM 114 CA LYS A 8 0.288 8.897 5.019 1.00 1.31 C ATOM 115 C LYS A 8 1.153 8.382 6.165 1.00 31.00 C ATOM 116 O LYS A 8 1.729 9.165 6.921 1.00 12.22 O ATOM 117 CB LYS A 8 -0.246 10.291 5.356 1.00 42.40 C ATOM 118 CG LYS A 8 -1.384 10.280 6.362 1.00 42.12 C ATOM 119 CD LYS A 8 -0.874 10.070 7.778 1.00 74.42 C ATOM 120 CE LYS A 8 -1.927 10.443 8.810 1.00 11.32 C ATOM 121 NZ LYS A 8 -1.401 11.410 9.813 1.00 13.15 N ATOM 0 H LYS A 8 -1.380 7.751 5.568 1.00 45.41 H new ATOM 0 HA LYS A 8 0.903 8.957 4.121 1.00 1.31 H new ATOM 0 HB2 LYS A 8 0.570 10.898 5.749 1.00 42.40 H new ATOM 0 HB3 LYS A 8 -0.587 10.771 4.439 1.00 42.40 H new ATOM 0 HG2 LYS A 8 -1.929 11.222 6.307 1.00 42.12 H new ATOM 0 HG3 LYS A 8 -2.089 9.489 6.107 1.00 42.12 H new ATOM 0 HD2 LYS A 8 -0.586 9.027 7.911 1.00 74.42 H new ATOM 0 HD3 LYS A 8 0.021 10.671 7.936 1.00 74.42 H new ATOM 0 HE2 LYS A 8 -2.792 10.876 8.307 1.00 11.32 H new ATOM 0 HE3 LYS A 8 -2.272 9.543 9.319 1.00 11.32 H new ATOM 0 HZ1 LYS A 8 -2.148 11.640 10.499 1.00 13.15 H new ATOM 0 HZ2 LYS A 8 -0.592 10.988 10.311 1.00 13.15 H new ATOM 0 HZ3 LYS A 8 -1.095 12.279 9.330 1.00 13.15 H new ATOM 135 N CYS A 9 1.241 7.062 6.287 1.00 54.14 N ATOM 136 CA CYS A 9 2.036 6.443 7.340 1.00 23.54 C ATOM 137 C CYS A 9 3.117 5.543 6.748 1.00 11.55 C ATOM 138 O CYS A 9 3.014 4.317 6.762 1.00 24.31 O ATOM 139 CB CYS A 9 1.138 5.633 8.277 1.00 64.43 C ATOM 140 SG CYS A 9 0.481 6.579 9.670 1.00 32.32 S ATOM 0 H CYS A 9 0.771 6.400 5.669 1.00 54.14 H new ATOM 0 HA CYS A 9 2.521 7.236 7.909 1.00 23.54 H new ATOM 0 HB2 CYS A 9 0.305 5.226 7.703 1.00 64.43 H new ATOM 0 HB3 CYS A 9 1.704 4.785 8.662 1.00 64.43 H new ATOM 0 HG CYS A 9 -0.267 5.809 10.403 1.00 32.32 H new ATOM 146 N PRO A 10 4.178 6.166 6.214 1.00 12.30 N ATOM 147 CA PRO A 10 5.298 5.442 5.606 1.00 75.33 C ATOM 148 C PRO A 10 6.134 4.694 6.639 1.00 75.34 C ATOM 149 O PRO A 10 6.510 5.252 7.670 1.00 42.11 O ATOM 150 CB PRO A 10 6.124 6.551 4.951 1.00 41.22 C ATOM 151 CG PRO A 10 5.799 7.777 5.732 1.00 11.20 C ATOM 152 CD PRO A 10 4.366 7.626 6.163 1.00 62.20 C ATOM 0 HA PRO A 10 4.958 4.677 4.908 1.00 75.33 H new ATOM 0 HB2 PRO A 10 7.190 6.327 4.991 1.00 41.22 H new ATOM 0 HB3 PRO A 10 5.863 6.671 3.900 1.00 41.22 H new ATOM 0 HG2 PRO A 10 6.458 7.876 6.595 1.00 11.20 H new ATOM 0 HG3 PRO A 10 5.932 8.673 5.125 1.00 11.20 H new ATOM 0 HD2 PRO A 10 4.187 8.088 7.134 1.00 62.20 H new ATOM 0 HD3 PRO A 10 3.682 8.095 5.456 1.00 62.20 H new ATOM 160 N LEU A 11 6.421 3.428 6.356 1.00 41.03 N ATOM 161 CA LEU A 11 7.214 2.603 7.261 1.00 71.25 C ATOM 162 C LEU A 11 8.477 2.097 6.571 1.00 52.13 C ATOM 163 O LEU A 11 9.008 1.043 6.920 1.00 73.41 O ATOM 164 CB LEU A 11 6.384 1.420 7.762 1.00 23.51 C ATOM 165 CG LEU A 11 5.526 0.709 6.714 1.00 4.24 C ATOM 166 CD1 LEU A 11 5.241 -0.723 7.140 1.00 40.31 C ATOM 167 CD2 LEU A 11 4.228 1.468 6.485 1.00 54.30 C ATOM 0 H LEU A 11 6.117 2.951 5.508 1.00 41.03 H new ATOM 0 HA LEU A 11 7.509 3.219 8.111 1.00 71.25 H new ATOM 0 HB2 LEU A 11 7.061 0.689 8.205 1.00 23.51 H new ATOM 0 HB3 LEU A 11 5.730 1.773 8.559 1.00 23.51 H new ATOM 0 HG LEU A 11 6.079 0.683 5.775 1.00 4.24 H new ATOM 0 HD11 LEU A 11 4.630 -1.213 6.382 1.00 40.31 H new ATOM 0 HD12 LEU A 11 6.181 -1.263 7.253 1.00 40.31 H new ATOM 0 HD13 LEU A 11 4.708 -0.721 8.091 1.00 40.31 H new ATOM 0 HD21 LEU A 11 3.630 0.948 5.737 1.00 54.30 H new ATOM 0 HD22 LEU A 11 3.670 1.525 7.420 1.00 54.30 H new ATOM 0 HD23 LEU A 11 4.453 2.475 6.134 1.00 54.30 H new ATOM 179 N PHE A 12 8.954 2.857 5.591 1.00 44.31 N ATOM 180 CA PHE A 12 10.156 2.487 4.853 1.00 42.05 C ATOM 181 C PHE A 12 11.201 3.597 4.921 1.00 15.44 C ATOM 182 O PHE A 12 12.036 3.735 4.029 1.00 40.10 O ATOM 183 CB PHE A 12 9.811 2.186 3.393 1.00 60.14 C ATOM 184 CG PHE A 12 8.432 1.619 3.207 1.00 5.12 C ATOM 185 CD1 PHE A 12 8.258 0.307 2.799 1.00 32.30 C ATOM 186 CD2 PHE A 12 7.311 2.399 3.441 1.00 43.15 C ATOM 187 CE1 PHE A 12 6.991 -0.218 2.628 1.00 74.22 C ATOM 188 CE2 PHE A 12 6.042 1.880 3.271 1.00 32.44 C ATOM 189 CZ PHE A 12 5.881 0.570 2.863 1.00 22.13 C ATOM 0 H PHE A 12 8.527 3.733 5.289 1.00 44.31 H new ATOM 0 HA PHE A 12 10.573 1.591 5.314 1.00 42.05 H new ATOM 0 HB2 PHE A 12 9.900 3.103 2.811 1.00 60.14 H new ATOM 0 HB3 PHE A 12 10.541 1.483 2.993 1.00 60.14 H new ATOM 0 HD1 PHE A 12 9.122 -0.313 2.612 1.00 32.30 H new ATOM 0 HD2 PHE A 12 7.431 3.424 3.760 1.00 43.15 H new ATOM 0 HE1 PHE A 12 6.869 -1.243 2.311 1.00 74.22 H new ATOM 0 HE2 PHE A 12 5.176 2.498 3.457 1.00 32.44 H new ATOM 0 HZ PHE A 12 4.890 0.163 2.728 1.00 22.13 H new ATOM 199 N GLY A 13 11.145 4.388 5.989 1.00 44.41 N ATOM 200 CA GLY A 13 12.091 5.477 6.155 1.00 35.01 C ATOM 201 C GLY A 13 13.170 5.158 7.170 1.00 21.41 C ATOM 202 O GLY A 13 14.218 5.803 7.196 1.00 52.14 O ATOM 0 H GLY A 13 10.462 4.294 6.741 1.00 44.41 H new ATOM 0 HA2 GLY A 13 12.555 5.701 5.194 1.00 35.01 H new ATOM 0 HA3 GLY A 13 11.556 6.374 6.467 1.00 35.01 H new TER 206 GLY A 13