USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 103 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 SER N :NH3+ -115:sc= 0.0302 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0.0109 K(o=0.011,f=-2.2!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.409 0.395 -0.246 1.00 64.31 N ATOM 2 CA SER A 1 2.229 0.179 -1.433 1.00 32.11 C ATOM 3 C SER A 1 3.694 0.493 -1.146 1.00 30.42 C ATOM 4 O SER A 1 4.008 1.367 -0.338 1.00 55.30 O ATOM 5 CB SER A 1 1.727 1.045 -2.589 1.00 50.55 C ATOM 6 OG SER A 1 2.249 2.360 -2.505 1.00 51.34 O ATOM 0 H1 SER A 1 1.010 -0.512 0.070 1.00 64.31 H new ATOM 0 H2 SER A 1 1.995 0.798 0.512 1.00 64.31 H new ATOM 0 H3 SER A 1 0.636 1.053 -0.473 1.00 64.31 H new ATOM 0 HA SER A 1 2.149 -0.871 -1.714 1.00 32.11 H new ATOM 0 HB2 SER A 1 2.018 0.595 -3.538 1.00 50.55 H new ATOM 0 HB3 SER A 1 0.638 1.081 -2.574 1.00 50.55 H new ATOM 0 HG SER A 1 1.915 2.893 -3.256 1.00 51.34 H new ATOM 12 N LYS A 2 4.589 -0.228 -1.814 1.00 15.04 N ATOM 13 CA LYS A 2 6.022 -0.028 -1.633 1.00 55.13 C ATOM 14 C LYS A 2 6.431 1.380 -2.054 1.00 25.21 C ATOM 15 O LYS A 2 5.617 2.145 -2.570 1.00 41.21 O ATOM 16 CB LYS A 2 6.808 -1.062 -2.442 1.00 35.51 C ATOM 17 CG LYS A 2 7.413 -2.166 -1.592 1.00 62.12 C ATOM 18 CD LYS A 2 6.427 -3.299 -1.364 1.00 32.11 C ATOM 19 CE LYS A 2 6.970 -4.623 -1.878 1.00 23.41 C ATOM 20 NZ LYS A 2 6.152 -5.777 -1.412 1.00 71.12 N ATOM 0 H LYS A 2 4.347 -0.956 -2.486 1.00 15.04 H new ATOM 0 HA LYS A 2 6.251 -0.153 -0.575 1.00 55.13 H new ATOM 0 HB2 LYS A 2 6.147 -1.508 -3.186 1.00 35.51 H new ATOM 0 HB3 LYS A 2 7.605 -0.556 -2.986 1.00 35.51 H new ATOM 0 HG2 LYS A 2 8.307 -2.554 -2.080 1.00 62.12 H new ATOM 0 HG3 LYS A 2 7.726 -1.757 -0.632 1.00 62.12 H new ATOM 0 HD2 LYS A 2 6.208 -3.383 -0.300 1.00 32.11 H new ATOM 0 HD3 LYS A 2 5.487 -3.071 -1.866 1.00 32.11 H new ATOM 0 HE2 LYS A 2 6.990 -4.609 -2.968 1.00 23.41 H new ATOM 0 HE3 LYS A 2 7.999 -4.748 -1.542 1.00 23.41 H new ATOM 0 HZ1 LYS A 2 6.555 -6.661 -1.784 1.00 71.12 H new ATOM 0 HZ2 LYS A 2 6.153 -5.806 -0.372 1.00 71.12 H new ATOM 0 HZ3 LYS A 2 5.176 -5.671 -1.754 1.00 71.12 H new ATOM 34 N TRP A 3 7.697 1.713 -1.831 1.00 44.52 N ATOM 35 CA TRP A 3 8.215 3.029 -2.189 1.00 1.31 C ATOM 36 C TRP A 3 8.241 3.211 -3.702 1.00 53.25 C ATOM 37 O TRP A 3 8.245 2.236 -4.454 1.00 23.43 O ATOM 38 CB TRP A 3 9.620 3.220 -1.616 1.00 45.20 C ATOM 39 CG TRP A 3 10.708 2.973 -2.617 1.00 4.02 C ATOM 40 CD1 TRP A 3 11.696 3.841 -2.985 1.00 1.40 C ATOM 41 CD2 TRP A 3 10.917 1.779 -3.378 1.00 60.25 C ATOM 42 NE1 TRP A 3 12.506 3.259 -3.930 1.00 21.13 N ATOM 43 CE2 TRP A 3 12.050 1.993 -4.188 1.00 10.34 C ATOM 44 CE3 TRP A 3 10.259 0.549 -3.454 1.00 74.43 C ATOM 45 CZ2 TRP A 3 12.535 1.023 -5.061 1.00 3.34 C ATOM 46 CZ3 TRP A 3 10.741 -0.413 -4.321 1.00 43.05 C ATOM 47 CH2 TRP A 3 11.871 -0.172 -5.115 1.00 0.24 C ATOM 0 H TRP A 3 8.384 1.091 -1.404 1.00 44.52 H new ATOM 0 HA TRP A 3 7.551 3.781 -1.763 1.00 1.31 H new ATOM 0 HB2 TRP A 3 9.713 4.236 -1.232 1.00 45.20 H new ATOM 0 HB3 TRP A 3 9.754 2.546 -0.770 1.00 45.20 H new ATOM 0 HD1 TRP A 3 11.822 4.839 -2.591 1.00 1.40 H new ATOM 0 HE1 TRP A 3 13.316 3.698 -4.368 1.00 21.13 H new ATOM 0 HE3 TRP A 3 9.388 0.353 -2.846 1.00 74.43 H new ATOM 0 HZ2 TRP A 3 13.405 1.207 -5.674 1.00 3.34 H new ATOM 0 HZ3 TRP A 3 10.239 -1.367 -4.388 1.00 43.05 H new ATOM 0 HH2 TRP A 3 12.224 -0.944 -5.782 1.00 0.24 H new ATOM 58 N ILE A 4 8.257 4.465 -4.143 1.00 65.53 N ATOM 59 CA ILE A 4 8.284 4.773 -5.568 1.00 20.53 C ATOM 60 C ILE A 4 9.545 5.546 -5.940 1.00 34.14 C ATOM 61 O ILE A 4 9.730 5.934 -7.093 1.00 44.23 O ATOM 62 CB ILE A 4 7.050 5.591 -5.990 1.00 13.32 C ATOM 63 CG1 ILE A 4 5.821 5.151 -5.191 1.00 2.21 C ATOM 64 CG2 ILE A 4 6.799 5.440 -7.483 1.00 3.42 C ATOM 65 CD1 ILE A 4 5.673 5.867 -3.867 1.00 2.23 C ATOM 0 H ILE A 4 8.252 5.283 -3.534 1.00 65.53 H new ATOM 0 HA ILE A 4 8.276 3.820 -6.097 1.00 20.53 H new ATOM 0 HB ILE A 4 7.241 6.643 -5.778 1.00 13.32 H new ATOM 0 HG12 ILE A 4 4.927 5.324 -5.790 1.00 2.21 H new ATOM 0 HG13 ILE A 4 5.881 4.078 -5.010 1.00 2.21 H new ATOM 0 HG21 ILE A 4 5.923 6.024 -7.766 1.00 3.42 H new ATOM 0 HG22 ILE A 4 7.668 5.797 -8.036 1.00 3.42 H new ATOM 0 HG23 ILE A 4 6.626 4.390 -7.718 1.00 3.42 H new ATOM 0 HD11 ILE A 4 4.781 5.505 -3.355 1.00 2.23 H new ATOM 0 HD12 ILE A 4 6.550 5.674 -3.249 1.00 2.23 H new ATOM 0 HD13 ILE A 4 5.581 6.939 -4.041 1.00 2.23 H new ATOM 77 N CYS A 5 10.410 5.765 -4.955 1.00 14.10 N ATOM 78 CA CYS A 5 11.654 6.491 -5.177 1.00 63.34 C ATOM 79 C CYS A 5 11.376 7.924 -5.621 1.00 5.20 C ATOM 80 O CYS A 5 10.936 8.163 -6.745 1.00 33.41 O ATOM 81 CB CYS A 5 12.505 5.776 -6.229 1.00 20.41 C ATOM 82 SG CYS A 5 14.052 6.642 -6.649 1.00 34.14 S ATOM 0 H CYS A 5 10.272 5.450 -3.995 1.00 14.10 H new ATOM 0 HA CYS A 5 12.201 6.521 -4.235 1.00 63.34 H new ATOM 0 HB2 CYS A 5 12.747 4.777 -5.867 1.00 20.41 H new ATOM 0 HB3 CYS A 5 11.913 5.651 -7.136 1.00 20.41 H new ATOM 87 N ALA A 6 11.638 8.875 -4.730 1.00 30.43 N ATOM 88 CA ALA A 6 11.419 10.284 -5.029 1.00 53.14 C ATOM 89 C ALA A 6 12.667 10.918 -5.634 1.00 21.41 C ATOM 90 O ALA A 6 12.577 11.839 -6.444 1.00 72.33 O ATOM 91 CB ALA A 6 11.001 11.032 -3.772 1.00 52.31 C ATOM 0 H ALA A 6 12.002 8.694 -3.795 1.00 30.43 H new ATOM 0 HA ALA A 6 10.616 10.353 -5.763 1.00 53.14 H new ATOM 0 HB1 ALA A 6 10.841 12.083 -4.011 1.00 52.31 H new ATOM 0 HB2 ALA A 6 10.077 10.603 -3.384 1.00 52.31 H new ATOM 0 HB3 ALA A 6 11.785 10.946 -3.020 1.00 52.31 H new ATOM 97 N ASN A 7 13.832 10.418 -5.233 1.00 72.23 N ATOM 98 CA ASN A 7 15.099 10.936 -5.735 1.00 41.42 C ATOM 99 C ASN A 7 16.276 10.181 -5.124 1.00 51.54 C ATOM 100 O ASN A 7 16.091 9.199 -4.406 1.00 14.10 O ATOM 101 CB ASN A 7 15.221 12.430 -5.426 1.00 22.10 C ATOM 102 CG ASN A 7 15.522 13.254 -6.663 1.00 73.22 C ATOM 103 OD1 ASN A 7 16.579 13.109 -7.277 1.00 50.21 O ATOM 104 ND2 ASN A 7 14.590 14.124 -7.035 1.00 2.22 N ATOM 0 H ASN A 7 13.924 9.655 -4.562 1.00 72.23 H new ATOM 0 HA ASN A 7 15.120 10.792 -6.815 1.00 41.42 H new ATOM 0 HB2 ASN A 7 14.293 12.782 -4.975 1.00 22.10 H new ATOM 0 HB3 ASN A 7 16.011 12.583 -4.690 1.00 22.10 H new ATOM 0 HD21 ASN A 7 14.736 14.706 -7.860 1.00 2.22 H new ATOM 0 HD22 ASN A 7 13.729 14.210 -6.496 1.00 2.22 H new ATOM 111 N ARG A 8 17.486 10.648 -5.415 1.00 30.11 N ATOM 112 CA ARG A 8 18.693 10.017 -4.895 1.00 60.21 C ATOM 113 C ARG A 8 18.616 9.862 -3.379 1.00 72.11 C ATOM 114 O ARG A 8 19.173 8.922 -2.812 1.00 11.11 O ATOM 115 CB ARG A 8 19.927 10.839 -5.272 1.00 72.13 C ATOM 116 CG ARG A 8 19.962 11.249 -6.736 1.00 34.35 C ATOM 117 CD ARG A 8 21.214 10.735 -7.428 1.00 71.44 C ATOM 118 NE ARG A 8 20.980 9.464 -8.109 1.00 62.13 N ATOM 119 CZ ARG A 8 20.284 9.350 -9.235 1.00 11.51 C ATOM 120 NH1 ARG A 8 19.756 10.426 -9.803 1.00 63.11 N ATOM 121 NH2 ARG A 8 20.115 8.159 -9.795 1.00 12.34 N ATOM 0 H ARG A 8 17.656 11.461 -6.008 1.00 30.11 H new ATOM 0 HA ARG A 8 18.775 9.026 -5.341 1.00 60.21 H new ATOM 0 HB2 ARG A 8 19.960 11.735 -4.652 1.00 72.13 H new ATOM 0 HB3 ARG A 8 20.822 10.260 -5.044 1.00 72.13 H new ATOM 0 HG2 ARG A 8 19.079 10.862 -7.245 1.00 34.35 H new ATOM 0 HG3 ARG A 8 19.923 12.336 -6.812 1.00 34.35 H new ATOM 0 HD2 ARG A 8 21.559 11.475 -8.150 1.00 71.44 H new ATOM 0 HD3 ARG A 8 22.010 10.612 -6.693 1.00 71.44 H new ATOM 0 HE ARG A 8 21.373 8.617 -7.697 1.00 62.13 H new ATOM 0 HH11 ARG A 8 19.884 11.343 -9.375 1.00 63.11 H new ATOM 0 HH12 ARG A 8 19.222 10.336 -10.667 1.00 63.11 H new ATOM 0 HH21 ARG A 8 20.520 7.329 -9.361 1.00 12.34 H new ATOM 0 HH22 ARG A 8 19.580 8.073 -10.659 1.00 12.34 H new ATOM 135 N SER A 9 17.922 10.791 -2.729 1.00 60.20 N ATOM 136 CA SER A 9 17.776 10.760 -1.278 1.00 55.05 C ATOM 137 C SER A 9 17.044 9.497 -0.833 1.00 1.40 C ATOM 138 O SER A 9 17.312 8.957 0.240 1.00 15.14 O ATOM 139 CB SER A 9 17.019 11.999 -0.795 1.00 21.22 C ATOM 140 OG SER A 9 17.285 12.257 0.573 1.00 41.01 O ATOM 0 H SER A 9 17.452 11.574 -3.184 1.00 60.20 H new ATOM 0 HA SER A 9 18.772 10.756 -0.836 1.00 55.05 H new ATOM 0 HB2 SER A 9 17.308 12.862 -1.394 1.00 21.22 H new ATOM 0 HB3 SER A 9 15.948 11.855 -0.940 1.00 21.22 H new ATOM 0 HG SER A 9 16.791 13.054 0.858 1.00 41.01 H new ATOM 146 N VAL A 10 16.119 9.032 -1.666 1.00 53.01 N ATOM 147 CA VAL A 10 15.348 7.833 -1.360 1.00 63.41 C ATOM 148 C VAL A 10 15.235 6.926 -2.581 1.00 0.04 C ATOM 149 O VAL A 10 14.230 6.946 -3.292 1.00 10.52 O ATOM 150 CB VAL A 10 13.934 8.186 -0.863 1.00 73.44 C ATOM 151 CG1 VAL A 10 13.975 8.642 0.587 1.00 23.41 C ATOM 152 CG2 VAL A 10 13.310 9.253 -1.749 1.00 14.40 C ATOM 0 H VAL A 10 15.885 9.467 -2.558 1.00 53.01 H new ATOM 0 HA VAL A 10 15.882 7.307 -0.568 1.00 63.41 H new ATOM 0 HB VAL A 10 13.314 7.291 -0.919 1.00 73.44 H new ATOM 0 HG11 VAL A 10 12.966 8.887 0.920 1.00 23.41 H new ATOM 0 HG12 VAL A 10 14.378 7.843 1.209 1.00 23.41 H new ATOM 0 HG13 VAL A 10 14.610 9.524 0.673 1.00 23.41 H new ATOM 0 HG21 VAL A 10 12.311 9.491 -1.384 1.00 14.40 H new ATOM 0 HG22 VAL A 10 13.928 10.151 -1.727 1.00 14.40 H new ATOM 0 HG23 VAL A 10 13.244 8.883 -2.772 1.00 14.40 H new ATOM 162 N CYS A 11 16.272 6.130 -2.818 1.00 3.21 N ATOM 163 CA CYS A 11 16.291 5.215 -3.953 1.00 33.15 C ATOM 164 C CYS A 11 17.324 4.111 -3.744 1.00 40.45 C ATOM 165 O CYS A 11 18.396 4.108 -4.350 1.00 2.44 O ATOM 166 CB CYS A 11 16.595 5.977 -5.244 1.00 71.41 C ATOM 167 SG CYS A 11 15.616 5.428 -6.679 1.00 15.21 S ATOM 0 H CYS A 11 17.111 6.100 -2.239 1.00 3.21 H new ATOM 0 HA CYS A 11 15.306 4.755 -4.035 1.00 33.15 H new ATOM 0 HB2 CYS A 11 16.413 7.039 -5.078 1.00 71.41 H new ATOM 0 HB3 CYS A 11 17.654 5.868 -5.477 1.00 71.41 H new ATOM 172 N PRO A 12 16.995 3.151 -2.868 1.00 62.30 N ATOM 173 CA PRO A 12 17.880 2.023 -2.560 1.00 43.42 C ATOM 174 C PRO A 12 18.008 1.051 -3.728 1.00 32.13 C ATOM 175 O PRO A 12 17.600 -0.107 -3.631 1.00 15.34 O ATOM 176 CB PRO A 12 17.192 1.346 -1.373 1.00 32.13 C ATOM 177 CG PRO A 12 15.754 1.713 -1.508 1.00 43.04 C ATOM 178 CD PRO A 12 15.734 3.091 -2.111 1.00 32.34 C ATOM 0 HA PRO A 12 18.898 2.349 -2.350 1.00 43.42 H new ATOM 0 HB2 PRO A 12 17.329 0.265 -1.400 1.00 32.13 H new ATOM 0 HB3 PRO A 12 17.602 1.696 -0.426 1.00 32.13 H new ATOM 0 HG2 PRO A 12 15.227 1.001 -2.144 1.00 43.04 H new ATOM 0 HG3 PRO A 12 15.256 1.704 -0.538 1.00 43.04 H new ATOM 0 HD2 PRO A 12 14.869 3.233 -2.759 1.00 32.34 H new ATOM 0 HD3 PRO A 12 15.689 3.864 -1.344 1.00 32.34 H new ATOM 186 N ILE A 13 18.577 1.528 -4.830 1.00 13.04 N ATOM 187 CA ILE A 13 18.759 0.699 -6.015 1.00 10.32 C ATOM 188 C ILE A 13 20.239 0.485 -6.313 1.00 71.41 C ATOM 189 O ILE A 13 20.732 -0.643 -6.282 1.00 44.21 O ATOM 190 CB ILE A 13 18.084 1.326 -7.249 1.00 73.21 C ATOM 191 CG1 ILE A 13 18.657 2.719 -7.519 1.00 72.53 C ATOM 192 CG2 ILE A 13 16.577 1.397 -7.050 1.00 21.43 C ATOM 193 CD1 ILE A 13 19.175 2.896 -8.929 1.00 62.53 C ATOM 0 H ILE A 13 18.920 2.484 -4.927 1.00 13.04 H new ATOM 0 HA ILE A 13 18.290 -0.262 -5.804 1.00 10.32 H new ATOM 0 HB ILE A 13 18.287 0.696 -8.115 1.00 73.21 H new ATOM 0 HG12 ILE A 13 17.885 3.464 -7.328 1.00 72.53 H new ATOM 0 HG13 ILE A 13 19.467 2.912 -6.816 1.00 72.53 H new ATOM 0 HG21 ILE A 13 16.114 1.842 -7.931 1.00 21.43 H new ATOM 0 HG22 ILE A 13 16.182 0.392 -6.902 1.00 21.43 H new ATOM 0 HG23 ILE A 13 16.354 2.007 -6.175 1.00 21.43 H new ATOM 0 HD11 ILE A 13 19.566 3.906 -9.049 1.00 62.53 H new ATOM 0 HD12 ILE A 13 19.970 2.175 -9.118 1.00 62.53 H new ATOM 0 HD13 ILE A 13 18.363 2.735 -9.638 1.00 62.53 H new TER 205 ILE A 13