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+ 172:sc= -1.37 (180deg=-1.85) 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 0.829 0.349 0.325 1.00 2.30 N ATOM 2 CA VAL A 1 1.475 0.274 -0.980 1.00 72.11 C ATOM 3 C VAL A 1 2.313 -0.994 -1.106 1.00 55.43 C ATOM 4 O VAL A 1 2.167 -1.753 -2.064 1.00 31.25 O ATOM 5 CB VAL A 1 2.375 1.498 -1.233 1.00 13.23 C ATOM 6 CG1 VAL A 1 3.097 1.364 -2.564 1.00 42.35 C ATOM 7 CG2 VAL A 1 1.556 2.779 -1.187 1.00 53.35 C ATOM 0 H1 VAL A 1 0.378 1.279 0.436 1.00 2.30 H new ATOM 0 H2 VAL A 1 0.108 -0.397 0.399 1.00 2.30 H new ATOM 0 H3 VAL A 1 1.540 0.218 1.072 1.00 2.30 H new ATOM 0 HA VAL A 1 0.680 0.257 -1.726 1.00 72.11 H new ATOM 0 HB VAL A 1 3.126 1.545 -0.444 1.00 13.23 H new ATOM 0 HG11 VAL A 1 3.728 2.238 -2.725 1.00 42.35 H new ATOM 0 HG12 VAL A 1 3.716 0.467 -2.554 1.00 42.35 H new ATOM 0 HG13 VAL A 1 2.366 1.291 -3.369 1.00 42.35 H new ATOM 0 HG21 VAL A 1 2.207 3.634 -1.368 1.00 53.35 H new ATOM 0 HG22 VAL A 1 0.782 2.744 -1.954 1.00 53.35 H new ATOM 0 HG23 VAL A 1 1.091 2.878 -0.206 1.00 53.35 H new ATOM 17 N ALA A 2 3.190 -1.216 -0.133 1.00 51.22 N ATOM 18 CA ALA A 2 4.050 -2.393 -0.134 1.00 14.22 C ATOM 19 C ALA A 2 3.820 -3.241 1.112 1.00 32.23 C ATOM 20 O ALA A 2 3.472 -4.418 1.018 1.00 70.42 O ATOM 21 CB ALA A 2 5.511 -1.979 -0.231 1.00 74.20 C ATOM 0 H ALA A 2 3.324 -0.596 0.666 1.00 51.22 H new ATOM 0 HA ALA A 2 3.797 -2.997 -1.005 1.00 14.22 H new ATOM 0 HB1 ALA A 2 6.142 -2.868 -0.231 1.00 74.20 H new ATOM 0 HB2 ALA A 2 5.671 -1.421 -1.154 1.00 74.20 H new ATOM 0 HB3 ALA A 2 5.769 -1.351 0.622 1.00 74.20 H new ATOM 27 N ARG A 3 4.017 -2.636 2.279 1.00 21.20 N ATOM 28 CA ARG A 3 3.833 -3.337 3.544 1.00 61.30 C ATOM 29 C ARG A 3 2.783 -2.640 4.404 1.00 31.51 C ATOM 30 O ARG A 3 1.680 -3.152 4.591 1.00 54.25 O ATOM 31 CB ARG A 3 5.158 -3.418 4.304 1.00 22.41 C ATOM 32 CG ARG A 3 6.246 -2.526 3.729 1.00 60.34 C ATOM 33 CD ARG A 3 7.460 -2.468 4.642 1.00 22.33 C ATOM 34 NE ARG A 3 8.357 -3.602 4.434 1.00 72.14 N ATOM 35 CZ ARG A 3 9.284 -3.977 5.308 1.00 11.42 C ATOM 36 NH1 ARG A 3 9.435 -3.311 6.445 1.00 40.01 N ATOM 37 NH2 ARG A 3 10.062 -5.019 5.047 1.00 72.32 N ATOM 0 H ARG A 3 4.304 -1.662 2.375 1.00 21.20 H new ATOM 0 HA ARG A 3 3.486 -4.347 3.324 1.00 61.30 H new ATOM 0 HB2 ARG A 3 4.987 -3.143 5.345 1.00 22.41 H new ATOM 0 HB3 ARG A 3 5.507 -4.451 4.300 1.00 22.41 H new ATOM 0 HG2 ARG A 3 6.544 -2.899 2.749 1.00 60.34 H new ATOM 0 HG3 ARG A 3 5.853 -1.520 3.581 1.00 60.34 H new ATOM 0 HD2 ARG A 3 8.003 -1.539 4.465 1.00 22.33 H new ATOM 0 HD3 ARG A 3 7.131 -2.452 5.681 1.00 22.33 H new ATOM 0 HE ARG A 3 8.266 -4.136 3.569 1.00 72.14 H new ATOM 0 HH11 ARG A 3 8.839 -2.509 6.649 1.00 40.01 H new ATOM 0 HH12 ARG A 3 10.148 -3.601 7.115 1.00 40.01 H new ATOM 0 HH21 ARG A 3 9.949 -5.534 4.174 1.00 72.32 H new ATOM 0 HH22 ARG A 3 10.773 -5.305 5.720 1.00 72.32 H new ATOM 51 N GLY A 4 3.135 -1.469 4.926 1.00 31.54 N ATOM 52 CA GLY A 4 2.212 -0.722 5.761 1.00 65.01 C ATOM 53 C GLY A 4 1.906 0.652 5.200 1.00 43.43 C ATOM 54 O GLY A 4 1.221 1.452 5.837 1.00 22.15 O ATOM 0 H GLY A 4 4.042 -1.024 4.786 1.00 31.54 H new ATOM 0 HA2 GLY A 4 1.284 -1.284 5.864 1.00 65.01 H new ATOM 0 HA3 GLY A 4 2.634 -0.617 6.760 1.00 65.01 H new ATOM 58 N TRP A 5 2.416 0.928 4.005 1.00 40.41 N ATOM 59 CA TRP A 5 2.194 2.217 3.359 1.00 44.22 C ATOM 60 C TRP A 5 0.705 2.479 3.162 1.00 62.50 C ATOM 61 O TRP A 5 0.162 2.248 2.082 1.00 23.35 O ATOM 62 CB TRP A 5 2.916 2.266 2.011 1.00 71.10 C ATOM 63 CG TRP A 5 3.616 3.567 1.759 1.00 63.21 C ATOM 64 CD1 TRP A 5 4.718 3.766 0.977 1.00 4.23 C ATOM 65 CD2 TRP A 5 3.263 4.848 2.292 1.00 21.32 C ATOM 66 NE1 TRP A 5 5.072 5.094 0.993 1.00 54.03 N ATOM 67 CE2 TRP A 5 4.194 5.779 1.791 1.00 20.42 C ATOM 68 CE3 TRP A 5 2.250 5.299 3.142 1.00 0.22 C ATOM 69 CZ2 TRP A 5 4.141 7.132 2.114 1.00 34.24 C ATOM 70 CZ3 TRP A 5 2.199 6.643 3.462 1.00 34.53 C ATOM 71 CH2 TRP A 5 3.138 7.546 2.949 1.00 43.21 C ATOM 0 H TRP A 5 2.986 0.277 3.464 1.00 40.41 H new ATOM 0 HA TRP A 5 2.597 2.994 4.008 1.00 44.22 H new ATOM 0 HB2 TRP A 5 3.644 1.456 1.967 1.00 71.10 H new ATOM 0 HB3 TRP A 5 2.194 2.090 1.214 1.00 71.10 H new ATOM 0 HD1 TRP A 5 5.235 2.994 0.427 1.00 4.23 H new ATOM 0 HE1 TRP A 5 5.861 5.503 0.492 1.00 54.03 H new ATOM 0 HE3 TRP A 5 1.520 4.610 3.542 1.00 0.22 H new ATOM 0 HZ2 TRP A 5 4.865 7.830 1.720 1.00 34.24 H new ATOM 0 HZ3 TRP A 5 1.421 7.003 4.119 1.00 34.53 H new ATOM 0 HH2 TRP A 5 3.070 8.590 3.217 1.00 43.21 H new ATOM 82 N GLY A 6 0.049 2.962 4.213 1.00 64.12 N ATOM 83 CA GLY A 6 -1.371 3.247 4.134 1.00 75.43 C ATOM 84 C GLY A 6 -1.656 4.625 3.571 1.00 72.11 C ATOM 85 O GLY A 6 -1.684 4.812 2.354 1.00 0.44 O ATOM 0 H GLY A 6 0.476 3.161 5.118 1.00 64.12 H new ATOM 0 HA2 GLY A 6 -1.855 2.496 3.510 1.00 75.43 H new ATOM 0 HA3 GLY A 6 -1.810 3.166 5.128 1.00 75.43 H new ATOM 89 N ARG A 7 -1.870 5.592 4.457 1.00 21.23 N ATOM 90 CA ARG A 7 -2.157 6.959 4.042 1.00 50.42 C ATOM 91 C ARG A 7 -0.894 7.815 4.078 1.00 12.10 C ATOM 92 O ARG A 7 -0.269 8.062 3.047 1.00 44.32 O ATOM 93 CB ARG A 7 -3.229 7.575 4.944 1.00 62.45 C ATOM 94 CG ARG A 7 -4.632 7.494 4.365 1.00 62.55 C ATOM 95 CD ARG A 7 -5.487 6.485 5.115 1.00 22.52 C ATOM 96 NE ARG A 7 -4.986 5.121 4.962 1.00 41.30 N ATOM 97 CZ ARG A 7 -5.126 4.407 3.851 1.00 51.44 C ATOM 98 NH1 ARG A 7 -5.748 4.925 2.800 1.00 33.14 N ATOM 99 NH2 ARG A 7 -4.643 3.173 3.788 1.00 1.10 N ATOM 0 H ARG A 7 -1.850 5.454 5.467 1.00 21.23 H new ATOM 0 HA ARG A 7 -2.527 6.930 3.017 1.00 50.42 H new ATOM 0 HB2 ARG A 7 -3.214 7.069 5.910 1.00 62.45 H new ATOM 0 HB3 ARG A 7 -2.981 8.620 5.128 1.00 62.45 H new ATOM 0 HG2 ARG A 7 -5.103 8.476 4.410 1.00 62.55 H new ATOM 0 HG3 ARG A 7 -4.577 7.215 3.313 1.00 62.55 H new ATOM 0 HD2 ARG A 7 -5.511 6.746 6.173 1.00 22.52 H new ATOM 0 HD3 ARG A 7 -6.513 6.537 4.751 1.00 22.52 H new ATOM 0 HE ARG A 7 -4.502 4.694 5.752 1.00 41.30 H new ATOM 0 HH11 ARG A 7 -6.120 5.874 2.844 1.00 33.14 H new ATOM 0 HH12 ARG A 7 -5.854 4.375 1.948 1.00 33.14 H new ATOM 0 HH21 ARG A 7 -4.163 2.771 4.594 1.00 1.10 H new ATOM 0 HH22 ARG A 7 -4.751 2.626 2.934 1.00 1.10 H new ATOM 113 N LYS A 8 -0.525 8.265 5.272 1.00 1.34 N ATOM 114 CA LYS A 8 0.663 9.093 5.445 1.00 62.22 C ATOM 115 C LYS A 8 1.590 8.501 6.502 1.00 70.43 C ATOM 116 O LYS A 8 2.258 9.231 7.234 1.00 4.12 O ATOM 117 CB LYS A 8 0.265 10.517 5.840 1.00 22.43 C ATOM 118 CG LYS A 8 -0.407 10.605 7.200 1.00 60.15 C ATOM 119 CD LYS A 8 -1.882 10.248 7.117 1.00 64.23 C ATOM 120 CE LYS A 8 -2.703 11.034 8.127 1.00 30.42 C ATOM 121 NZ LYS A 8 -3.668 10.163 8.855 1.00 43.13 N ATOM 0 H LYS A 8 -1.032 8.070 6.135 1.00 1.34 H new ATOM 0 HA LYS A 8 1.196 9.122 4.495 1.00 62.22 H new ATOM 0 HB2 LYS A 8 1.155 11.147 5.842 1.00 22.43 H new ATOM 0 HB3 LYS A 8 -0.409 10.920 5.084 1.00 22.43 H new ATOM 0 HG2 LYS A 8 0.092 9.933 7.898 1.00 60.15 H new ATOM 0 HG3 LYS A 8 -0.298 11.615 7.596 1.00 60.15 H new ATOM 0 HD2 LYS A 8 -2.250 10.450 6.111 1.00 64.23 H new ATOM 0 HD3 LYS A 8 -2.010 9.180 7.295 1.00 64.23 H new ATOM 0 HE2 LYS A 8 -2.036 11.514 8.843 1.00 30.42 H new ATOM 0 HE3 LYS A 8 -3.246 11.828 7.615 1.00 30.42 H new ATOM 0 HZ1 LYS A 8 -4.209 10.736 9.534 1.00 43.13 H new ATOM 0 HZ2 LYS A 8 -4.321 9.724 8.175 1.00 43.13 H new ATOM 0 HZ3 LYS A 8 -3.149 9.420 9.365 1.00 43.13 H new ATOM 135 N CYS A 9 1.626 7.175 6.574 1.00 30.23 N ATOM 136 CA CYS A 9 2.472 6.485 7.542 1.00 70.44 C ATOM 137 C CYS A 9 3.463 5.564 6.838 1.00 70.55 C ATOM 138 O CYS A 9 3.337 4.339 6.864 1.00 10.11 O ATOM 139 CB CYS A 9 1.614 5.679 8.518 1.00 14.30 C ATOM 140 SG CYS A 9 0.807 6.680 9.790 1.00 73.41 S ATOM 0 H CYS A 9 1.080 6.556 5.974 1.00 30.23 H new ATOM 0 HA CYS A 9 3.033 7.236 8.098 1.00 70.44 H new ATOM 0 HB2 CYS A 9 0.851 5.141 7.956 1.00 14.30 H new ATOM 0 HB3 CYS A 9 2.240 4.930 9.003 1.00 14.30 H new ATOM 0 HG CYS A 9 0.103 5.910 10.566 1.00 73.41 H new ATOM 146 N PRO A 10 4.473 6.164 6.190 1.00 14.23 N ATOM 147 CA PRO A 10 5.504 5.417 5.466 1.00 64.35 C ATOM 148 C PRO A 10 6.432 4.651 6.403 1.00 75.40 C ATOM 149 O PRO A 10 6.865 5.175 7.430 1.00 52.33 O ATOM 150 CB PRO A 10 6.278 6.509 4.723 1.00 3.01 C ATOM 151 CG PRO A 10 6.065 7.741 5.533 1.00 4.11 C ATOM 152 CD PRO A 10 4.685 7.620 6.117 1.00 70.52 C ATOM 0 HA PRO A 10 5.073 4.660 4.811 1.00 64.35 H new ATOM 0 HB2 PRO A 10 7.337 6.263 4.648 1.00 3.01 H new ATOM 0 HB3 PRO A 10 5.907 6.635 3.706 1.00 3.01 H new ATOM 0 HG2 PRO A 10 6.815 7.826 6.319 1.00 4.11 H new ATOM 0 HG3 PRO A 10 6.150 8.634 4.914 1.00 4.11 H new ATOM 0 HD2 PRO A 10 4.623 8.085 7.101 1.00 70.52 H new ATOM 0 HD3 PRO A 10 3.938 8.104 5.488 1.00 70.52 H new ATOM 160 N LEU A 11 6.733 3.408 6.044 1.00 72.41 N ATOM 161 CA LEU A 11 7.610 2.569 6.853 1.00 32.33 C ATOM 162 C LEU A 11 8.824 2.115 6.049 1.00 72.10 C ATOM 163 O LEU A 11 9.380 1.044 6.295 1.00 11.41 O ATOM 164 CB LEU A 11 6.845 1.351 7.374 1.00 32.25 C ATOM 165 CG LEU A 11 5.800 0.759 6.428 1.00 15.41 C ATOM 166 CD1 LEU A 11 5.512 -0.690 6.789 1.00 41.21 C ATOM 167 CD2 LEU A 11 4.521 1.584 6.464 1.00 72.52 C ATOM 0 H LEU A 11 6.383 2.959 5.198 1.00 72.41 H new ATOM 0 HA LEU A 11 7.959 3.161 7.699 1.00 32.33 H new ATOM 0 HB2 LEU A 11 7.567 0.572 7.619 1.00 32.25 H new ATOM 0 HB3 LEU A 11 6.348 1.629 8.303 1.00 32.25 H new ATOM 0 HG LEU A 11 6.199 0.786 5.414 1.00 15.41 H new ATOM 0 HD11 LEU A 11 4.766 -1.094 6.105 1.00 41.21 H new ATOM 0 HD12 LEU A 11 6.429 -1.274 6.711 1.00 41.21 H new ATOM 0 HD13 LEU A 11 5.134 -0.742 7.810 1.00 41.21 H new ATOM 0 HD21 LEU A 11 3.788 1.149 5.785 1.00 72.52 H new ATOM 0 HD22 LEU A 11 4.119 1.588 7.477 1.00 72.52 H new ATOM 0 HD23 LEU A 11 4.739 2.607 6.156 1.00 72.52 H new ATOM 179 N PHE A 12 9.231 2.937 5.088 1.00 43.22 N ATOM 180 CA PHE A 12 10.381 2.621 4.248 1.00 54.23 C ATOM 181 C PHE A 12 11.441 3.714 4.344 1.00 64.21 C ATOM 182 O PHE A 12 12.219 3.923 3.414 1.00 54.34 O ATOM 183 CB PHE A 12 9.943 2.447 2.792 1.00 35.31 C ATOM 184 CG PHE A 12 8.584 1.823 2.646 1.00 61.14 C ATOM 185 CD1 PHE A 12 8.445 0.550 2.116 1.00 0.21 C ATOM 186 CD2 PHE A 12 7.446 2.510 3.037 1.00 61.30 C ATOM 187 CE1 PHE A 12 7.196 -0.027 1.980 1.00 4.02 C ATOM 188 CE2 PHE A 12 6.195 1.938 2.904 1.00 60.41 C ATOM 189 CZ PHE A 12 6.070 0.668 2.374 1.00 51.32 C ATOM 0 H PHE A 12 8.782 3.827 4.871 1.00 43.22 H new ATOM 0 HA PHE A 12 10.814 1.686 4.605 1.00 54.23 H new ATOM 0 HB2 PHE A 12 9.942 3.421 2.302 1.00 35.31 H new ATOM 0 HB3 PHE A 12 10.675 1.830 2.272 1.00 35.31 H new ATOM 0 HD1 PHE A 12 9.323 0.002 1.806 1.00 0.21 H new ATOM 0 HD2 PHE A 12 7.538 3.504 3.450 1.00 61.30 H new ATOM 0 HE1 PHE A 12 7.101 -1.020 1.566 1.00 4.02 H new ATOM 0 HE2 PHE A 12 5.316 2.483 3.214 1.00 60.41 H new ATOM 0 HZ PHE A 12 5.093 0.220 2.268 1.00 51.32 H new ATOM 199 N GLY A 13 11.466 4.408 5.477 1.00 1.45 N ATOM 200 CA GLY A 13 12.434 5.472 5.675 1.00 20.51 C ATOM 201 C GLY A 13 13.493 5.109 6.697 1.00 21.20 C ATOM 202 O GLY A 13 14.685 5.108 6.391 1.00 24.53 O ATOM 0 H GLY A 13 10.833 4.253 6.262 1.00 1.45 H new ATOM 0 HA2 GLY A 13 12.915 5.703 4.724 1.00 20.51 H new ATOM 0 HA3 GLY A 13 11.916 6.375 5.998 1.00 20.51 H new TER 206 GLY A 13