USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 90 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 Set 1.1: A 1 TRP N :NH3+ 152:sc= 0.592 (180deg=0.316) USER MOD Set 1.2: A 14 CYS SG : rot 180:sc= -0.119 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 13:sc= 0.733 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 6 N TRP A 1 2.339 1.782 -2.838 1.00 30.03 N ATOM 7 CA TRP A 1 1.907 2.751 -3.839 1.00 73.11 C ATOM 8 C TRP A 1 1.987 2.156 -5.241 1.00 52.10 C ATOM 9 O TRP A 1 2.196 0.955 -5.406 1.00 21.51 O ATOM 10 CB TRP A 1 2.763 4.015 -3.759 1.00 0.05 C ATOM 11 CG TRP A 1 2.994 4.487 -2.354 1.00 43.43 C ATOM 12 CD1 TRP A 1 2.048 4.692 -1.392 1.00 51.24 C ATOM 13 CD2 TRP A 1 4.254 4.815 -1.758 1.00 20.13 C ATOM 14 NE1 TRP A 1 2.642 5.128 -0.233 1.00 21.13 N ATOM 15 CE2 TRP A 1 3.995 5.210 -0.430 1.00 44.20 C ATOM 16 CE3 TRP A 1 5.575 4.811 -2.213 1.00 55.03 C ATOM 17 CZ2 TRP A 1 5.008 5.599 0.441 1.00 24.45 C ATOM 18 CZ3 TRP A 1 6.580 5.197 -1.347 1.00 51.41 C ATOM 19 CH2 TRP A 1 6.293 5.586 -0.032 1.00 34.22 C ATOM 0 H1 TRP A 1 2.728 2.284 -2.014 1.00 30.03 H new ATOM 0 H2 TRP A 1 1.527 1.205 -2.540 1.00 30.03 H new ATOM 0 H3 TRP A 1 3.071 1.165 -3.245 1.00 30.03 H new ATOM 0 HA TRP A 1 0.869 3.011 -3.633 1.00 73.11 H new ATOM 0 HB2 TRP A 1 3.725 3.824 -4.234 1.00 0.05 H new ATOM 0 HB3 TRP A 1 2.279 4.810 -4.327 1.00 0.05 H new ATOM 0 HD1 TRP A 1 0.988 4.534 -1.523 1.00 51.24 H new ATOM 0 HE1 TRP A 1 2.155 5.354 0.634 1.00 21.13 H new ATOM 0 HE3 TRP A 1 5.807 4.511 -3.224 1.00 55.03 H new ATOM 0 HZ2 TRP A 1 4.788 5.901 1.455 1.00 24.45 H new ATOM 0 HZ3 TRP A 1 7.604 5.199 -1.690 1.00 51.41 H new ATOM 0 HH2 TRP A 1 7.101 5.881 0.621 1.00 34.22 H new ATOM 30 N LYS A 2 1.819 3.005 -6.249 1.00 24.10 N ATOM 31 CA LYS A 2 1.874 2.564 -7.638 1.00 50.50 C ATOM 32 C LYS A 2 3.247 2.843 -8.244 1.00 32.35 C ATOM 33 O LYS A 2 3.926 3.795 -7.859 1.00 54.50 O ATOM 34 CB LYS A 2 0.791 3.267 -8.460 1.00 32.41 C ATOM 35 CG LYS A 2 0.708 2.782 -9.898 1.00 4.13 C ATOM 36 CD LYS A 2 -0.733 2.600 -10.342 1.00 41.14 C ATOM 37 CE LYS A 2 -0.848 1.561 -11.447 1.00 52.24 C ATOM 38 NZ LYS A 2 -1.817 1.976 -12.500 1.00 64.30 N1+ ATOM 0 H LYS A 2 1.644 4.003 -6.130 1.00 24.10 H new ATOM 0 HA LYS A 2 1.698 1.488 -7.659 1.00 50.50 H new ATOM 0 HB2 LYS A 2 -0.175 3.116 -7.978 1.00 32.41 H new ATOM 0 HB3 LYS A 2 0.984 4.340 -8.458 1.00 32.41 H new ATOM 0 HG2 LYS A 2 1.204 3.498 -10.554 1.00 4.13 H new ATOM 0 HG3 LYS A 2 1.242 1.837 -9.996 1.00 4.13 H new ATOM 0 HD2 LYS A 2 -1.342 2.296 -9.490 1.00 41.14 H new ATOM 0 HD3 LYS A 2 -1.130 3.552 -10.694 1.00 41.14 H new ATOM 0 HE2 LYS A 2 0.131 1.400 -11.898 1.00 52.24 H new ATOM 0 HE3 LYS A 2 -1.162 0.609 -11.019 1.00 52.24 H new ATOM 0 HZ1 LYS A 2 -1.867 1.242 -13.235 1.00 64.30 H new ATOM 0 HZ2 LYS A 2 -2.757 2.105 -12.075 1.00 64.30 H new ATOM 0 HZ3 LYS A 2 -1.504 2.871 -12.926 1.00 64.30 H new ATOM 52 N THR A 3 3.649 2.005 -9.194 1.00 41.33 N ATOM 53 CA THR A 3 4.940 2.161 -9.853 1.00 30.24 C ATOM 54 C THR A 3 4.791 2.127 -11.369 1.00 65.04 C ATOM 55 O THR A 3 4.255 1.170 -11.928 1.00 55.11 O ATOM 56 CB THR A 3 5.927 1.060 -9.421 1.00 4.10 C ATOM 57 OG1 THR A 3 5.923 0.930 -7.995 1.00 12.45 O ATOM 58 CG2 THR A 3 7.335 1.378 -9.901 1.00 64.14 C ATOM 0 H THR A 3 3.100 1.212 -9.524 1.00 41.33 H new ATOM 0 HA THR A 3 5.334 3.131 -9.551 1.00 30.24 H new ATOM 0 HB THR A 3 5.609 0.120 -9.872 1.00 4.10 H new ATOM 0 HG1 THR A 3 6.552 0.227 -7.729 1.00 12.45 H new ATOM 0 HG21 THR A 3 8.015 0.587 -9.584 1.00 64.14 H new ATOM 0 HG22 THR A 3 7.341 1.448 -10.989 1.00 64.14 H new ATOM 0 HG23 THR A 3 7.659 2.327 -9.474 1.00 64.14 H new ATOM 66 N ILE A 4 5.270 3.177 -12.030 1.00 32.41 N ATOM 67 CA ILE A 4 5.191 3.265 -13.482 1.00 71.33 C ATOM 68 C ILE A 4 6.404 3.990 -14.056 1.00 71.42 C ATOM 69 O ILE A 4 6.721 5.107 -13.650 1.00 52.21 O ATOM 70 CB ILE A 4 3.912 3.993 -13.933 1.00 74.15 C ATOM 71 CG1 ILE A 4 2.682 3.370 -13.268 1.00 62.12 C ATOM 72 CG2 ILE A 4 3.781 3.947 -15.449 1.00 30.41 C ATOM 73 CD1 ILE A 4 1.386 4.061 -13.627 1.00 11.41 C ATOM 0 H ILE A 4 5.716 3.977 -11.582 1.00 32.41 H new ATOM 0 HA ILE A 4 5.170 2.242 -13.859 1.00 71.33 H new ATOM 0 HB ILE A 4 3.979 5.036 -13.625 1.00 74.15 H new ATOM 0 HG12 ILE A 4 2.616 2.321 -13.555 1.00 62.12 H new ATOM 0 HG13 ILE A 4 2.811 3.397 -12.186 1.00 62.12 H new ATOM 0 HG21 ILE A 4 2.872 4.466 -15.752 1.00 30.41 H new ATOM 0 HG22 ILE A 4 4.644 4.433 -15.904 1.00 30.41 H new ATOM 0 HG23 ILE A 4 3.733 2.909 -15.779 1.00 30.41 H new ATOM 0 HD11 ILE A 4 0.557 3.566 -13.120 1.00 11.41 H new ATOM 0 HD12 ILE A 4 1.431 5.104 -13.315 1.00 11.41 H new ATOM 0 HD13 ILE A 4 1.234 4.011 -14.705 1.00 11.41 H new ATOM 144 N THR A 8 8.488 7.098 -8.575 1.00 22.11 N ATOM 145 CA THR A 8 7.618 7.115 -7.406 1.00 25.22 C ATOM 146 C THR A 8 6.812 8.407 -7.339 1.00 43.01 C ATOM 147 O THR A 8 6.888 9.244 -8.239 1.00 74.23 O ATOM 148 CB THR A 8 8.425 6.958 -6.103 1.00 3.42 C ATOM 149 OG1 THR A 8 9.788 6.637 -6.406 1.00 13.10 O ATOM 150 CG2 THR A 8 7.826 5.871 -5.223 1.00 53.44 C ATOM 0 HA THR A 8 6.937 6.270 -7.507 1.00 25.22 H new ATOM 0 HB THR A 8 8.387 7.903 -5.562 1.00 3.42 H new ATOM 0 HG1 THR A 8 9.955 6.787 -7.360 1.00 13.10 H new ATOM 0 HG21 THR A 8 8.413 5.778 -4.309 1.00 53.44 H new ATOM 0 HG22 THR A 8 6.799 6.133 -4.970 1.00 53.44 H new ATOM 0 HG23 THR A 8 7.837 4.922 -5.759 1.00 53.44 H new ATOM 158 N TRP A 9 6.044 8.565 -6.267 1.00 71.44 N ATOM 159 CA TRP A 9 5.224 9.757 -6.084 1.00 31.23 C ATOM 160 C TRP A 9 4.461 9.695 -4.765 1.00 71.24 C ATOM 161 O TRP A 9 4.237 10.717 -4.117 1.00 51.54 O ATOM 162 CB TRP A 9 4.245 9.913 -7.248 1.00 74.52 C ATOM 163 CG TRP A 9 3.595 8.624 -7.653 1.00 41.23 C ATOM 164 CD1 TRP A 9 2.619 7.950 -6.977 1.00 54.12 C ATOM 165 CD2 TRP A 9 3.878 7.854 -8.827 1.00 40.14 C ATOM 166 NE1 TRP A 9 2.278 6.807 -7.660 1.00 15.22 N ATOM 167 CE2 TRP A 9 3.034 6.726 -8.798 1.00 51.12 C ATOM 168 CE3 TRP A 9 4.758 8.009 -9.900 1.00 43.43 C ATOM 169 CZ2 TRP A 9 3.049 5.761 -9.802 1.00 22.35 C ATOM 170 CZ3 TRP A 9 4.773 7.050 -10.895 1.00 42.10 C ATOM 171 CH2 TRP A 9 3.922 5.937 -10.841 1.00 10.22 C ATOM 0 H TRP A 9 5.972 7.883 -5.512 1.00 71.44 H new ATOM 0 HA TRP A 9 5.886 10.622 -6.059 1.00 31.23 H new ATOM 0 HB2 TRP A 9 3.472 10.630 -6.970 1.00 74.52 H new ATOM 0 HB3 TRP A 9 4.774 10.330 -8.105 1.00 74.52 H new ATOM 0 HD1 TRP A 9 2.180 8.268 -6.043 1.00 54.12 H new ATOM 0 HE1 TRP A 9 1.575 6.129 -7.366 1.00 15.22 H new ATOM 0 HE3 TRP A 9 5.416 8.864 -9.951 1.00 43.43 H new ATOM 0 HZ2 TRP A 9 2.394 4.903 -9.762 1.00 22.35 H new ATOM 0 HZ3 TRP A 9 5.452 7.160 -11.728 1.00 42.10 H new ATOM 0 HH2 TRP A 9 3.956 5.205 -11.634 1.00 10.22 H new ATOM 182 N ARG A 10 4.063 8.488 -4.373 1.00 15.41 N ATOM 183 CA ARG A 10 3.323 8.294 -3.132 1.00 63.43 C ATOM 184 C ARG A 10 1.968 8.993 -3.192 1.00 23.11 C ATOM 185 O ARG A 10 1.886 10.220 -3.126 1.00 2.32 O ATOM 186 CB ARG A 10 4.130 8.821 -1.945 1.00 14.11 C ATOM 187 CG ARG A 10 3.580 8.390 -0.595 1.00 21.01 C ATOM 188 CD ARG A 10 2.815 9.517 0.081 1.00 75.32 C ATOM 189 NE ARG A 10 3.484 9.982 1.293 1.00 11.51 N ATOM 190 CZ ARG A 10 2.893 10.733 2.216 1.00 52.11 C ATOM 191 NH1 ARG A 10 1.628 11.102 2.066 1.00 42.42 N1+ ATOM 192 NH2 ARG A 10 3.568 11.117 3.292 1.00 54.31 N ATOM 0 H ARG A 10 4.241 7.631 -4.897 1.00 15.41 H new ATOM 0 HA ARG A 10 3.155 7.225 -3.001 1.00 63.43 H new ATOM 0 HB2 ARG A 10 5.160 8.476 -2.035 1.00 14.11 H new ATOM 0 HB3 ARG A 10 4.154 9.910 -1.987 1.00 14.11 H new ATOM 0 HG2 ARG A 10 2.923 7.530 -0.726 1.00 21.01 H new ATOM 0 HG3 ARG A 10 4.400 8.069 0.047 1.00 21.01 H new ATOM 0 HD2 ARG A 10 2.705 10.349 -0.615 1.00 75.32 H new ATOM 0 HD3 ARG A 10 1.810 9.175 0.330 1.00 75.32 H new ATOM 0 HE ARG A 10 4.458 9.716 1.439 1.00 11.51 H new ATOM 0 HH11 ARG A 10 1.106 10.809 1.240 1.00 42.42 H new ATOM 0 HH12 ARG A 10 1.177 11.679 2.776 1.00 42.42 H new ATOM 0 HH21 ARG A 10 4.541 10.836 3.411 1.00 54.31 H new ATOM 0 HH22 ARG A 10 3.114 11.694 4.000 1.00 54.31 H new ATOM 206 N THR A 11 0.905 8.204 -3.317 1.00 21.04 N ATOM 207 CA THR A 11 -0.445 8.746 -3.387 1.00 13.24 C ATOM 208 C THR A 11 -1.242 8.401 -2.134 1.00 61.00 C ATOM 209 O THR A 11 -2.000 9.226 -1.622 1.00 23.33 O ATOM 210 CB THR A 11 -1.199 8.219 -4.622 1.00 55.54 C ATOM 211 OG1 THR A 11 -2.584 8.572 -4.539 1.00 10.33 O ATOM 212 CG2 THR A 11 -1.062 6.709 -4.737 1.00 25.31 C ATOM 0 H THR A 11 0.954 7.187 -3.372 1.00 21.04 H new ATOM 0 HA THR A 11 -0.347 9.829 -3.465 1.00 13.24 H new ATOM 0 HB THR A 11 -0.761 8.676 -5.509 1.00 55.54 H new ATOM 0 HG1 THR A 11 -3.056 8.234 -5.329 1.00 10.33 H new ATOM 0 HG21 THR A 11 -1.603 6.361 -5.617 1.00 25.31 H new ATOM 0 HG22 THR A 11 -0.009 6.445 -4.831 1.00 25.31 H new ATOM 0 HG23 THR A 11 -1.476 6.237 -3.846 1.00 25.31 H new ATOM 246 N GLN A 13 -1.309 5.691 1.694 1.00 43.14 N ATOM 247 CA GLN A 13 -0.478 5.246 2.807 1.00 11.11 C ATOM 248 C GLN A 13 -0.285 3.733 2.770 1.00 14.44 C ATOM 249 O GLN A 13 -1.020 2.987 3.421 1.00 41.43 O ATOM 250 CB GLN A 13 -1.107 5.660 4.138 1.00 72.13 C ATOM 251 CG GLN A 13 -0.093 5.872 5.250 1.00 34.30 C ATOM 252 CD GLN A 13 -0.734 6.329 6.546 1.00 55.41 C ATOM 253 OE1 GLN A 13 -1.428 5.561 7.214 1.00 41.13 O ATOM 254 NE2 GLN A 13 -0.506 7.586 6.908 1.00 22.21 N ATOM 0 HA GLN A 13 0.498 5.721 2.712 1.00 11.11 H new ATOM 0 HB2 GLN A 13 -1.672 6.581 3.993 1.00 72.13 H new ATOM 0 HB3 GLN A 13 -1.819 4.895 4.448 1.00 72.13 H new ATOM 0 HG2 GLN A 13 0.448 4.942 5.425 1.00 34.30 H new ATOM 0 HG3 GLN A 13 0.641 6.613 4.931 1.00 34.30 H new ATOM 0 HE21 GLN A 13 0.075 8.187 6.324 1.00 22.21 H new ATOM 0 HE22 GLN A 13 -0.912 7.950 7.770 1.00 22.21 H new ATOM 263 N CYS A 14 0.706 3.286 2.007 1.00 74.43 N ATOM 264 CA CYS A 14 0.995 1.862 1.885 1.00 61.11 C ATOM 265 C CYS A 14 1.145 1.218 3.261 1.00 74.43 C ATOM 266 O CYS A 14 1.794 1.770 4.148 1.00 21.50 O ATOM 267 CB CYS A 14 2.271 1.648 1.068 1.00 32.13 C ATOM 268 SG CYS A 14 2.225 0.182 -0.011 1.00 52.11 S ATOM 0 H CYS A 14 1.323 3.889 1.463 1.00 74.43 H new ATOM 0 HA CYS A 14 0.158 1.389 1.371 1.00 61.11 H new ATOM 0 HB2 CYS A 14 2.450 2.532 0.455 1.00 32.13 H new ATOM 0 HB3 CYS A 14 3.116 1.557 1.751 1.00 32.13 H new ATOM 0 HG CYS A 14 3.346 0.087 -0.662 1.00 52.11 H new