USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -2.31 K(o=-2.3,f=-3.1!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 1.37 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.615 -0.358 -0.017 1.00 2.24 N ATOM 2 CA GLY A 1 2.117 0.068 -1.310 1.00 70.42 C ATOM 3 C GLY A 1 1.334 -0.532 -2.461 1.00 50.24 C ATOM 4 O GLY A 1 1.733 -1.548 -3.031 1.00 41.23 O ATOM 0 H1 GLY A 1 2.183 0.079 0.737 1.00 2.24 H new ATOM 0 H2 GLY A 1 0.622 -0.065 0.084 1.00 2.24 H new ATOM 0 H3 GLY A 1 1.680 -1.393 0.057 1.00 2.24 H new ATOM 0 HA2 GLY A 1 2.074 1.155 -1.373 1.00 70.42 H new ATOM 0 HA3 GLY A 1 3.166 -0.215 -1.401 1.00 70.42 H new ATOM 8 N CYS A 2 0.215 0.097 -2.804 1.00 73.13 N ATOM 9 CA CYS A 2 -0.628 -0.381 -3.894 1.00 14.05 C ATOM 10 C CYS A 2 -0.380 0.423 -5.166 1.00 54.44 C ATOM 11 O CYS A 2 0.049 1.576 -5.112 1.00 4.14 O ATOM 12 CB CYS A 2 -2.104 -0.292 -3.501 1.00 34.35 C ATOM 13 SG CYS A 2 -2.464 -0.895 -1.819 1.00 44.23 S ATOM 0 H CYS A 2 -0.129 0.939 -2.343 1.00 73.13 H new ATOM 0 HA CYS A 2 -0.372 -1.423 -4.088 1.00 14.05 H new ATOM 0 HB2 CYS A 2 -2.428 0.746 -3.580 1.00 34.35 H new ATOM 0 HB3 CYS A 2 -2.694 -0.866 -4.215 1.00 34.35 H new ATOM 18 N HIS A 3 -0.655 -0.193 -6.312 1.00 5.30 N ATOM 19 CA HIS A 3 -0.462 0.466 -7.599 1.00 72.32 C ATOM 20 C HIS A 3 -1.682 0.273 -8.496 1.00 24.33 C ATOM 21 O HIS A 3 -2.289 -0.798 -8.512 1.00 32.11 O ATOM 22 CB HIS A 3 0.787 -0.079 -8.293 1.00 13.11 C ATOM 23 CG HIS A 3 0.838 -1.575 -8.347 1.00 54.31 C ATOM 24 ND1 HIS A 3 0.660 -2.292 -9.511 1.00 63.13 N ATOM 25 CD2 HIS A 3 1.049 -2.489 -7.372 1.00 21.31 C ATOM 26 CE1 HIS A 3 0.759 -3.583 -9.250 1.00 32.24 C ATOM 27 NE2 HIS A 3 0.995 -3.730 -7.958 1.00 41.24 N ATOM 0 H HIS A 3 -1.012 -1.146 -6.375 1.00 5.30 H new ATOM 0 HA HIS A 3 -0.331 1.533 -7.417 1.00 72.32 H new ATOM 0 HB2 HIS A 3 0.829 0.315 -9.309 1.00 13.11 H new ATOM 0 HB3 HIS A 3 1.671 0.288 -7.772 1.00 13.11 H new ATOM 0 HD2 HIS A 3 1.227 -2.281 -6.327 1.00 21.31 H new ATOM 0 HE1 HIS A 3 0.663 -4.382 -9.970 1.00 32.24 H new ATOM 0 HE2 HIS A 3 1.117 -4.620 -7.475 1.00 41.24 H new ATOM 35 N TYR A 4 -2.034 1.315 -9.239 1.00 51.51 N ATOM 36 CA TYR A 4 -3.183 1.262 -10.136 1.00 22.44 C ATOM 37 C TYR A 4 -2.796 0.654 -11.480 1.00 72.05 C ATOM 38 O TYR A 4 -2.108 1.283 -12.286 1.00 34.24 O ATOM 39 CB TYR A 4 -3.760 2.663 -10.343 1.00 71.25 C ATOM 40 CG TYR A 4 -5.271 2.696 -10.376 1.00 54.22 C ATOM 41 CD1 TYR A 4 -5.997 1.654 -10.940 1.00 23.41 C ATOM 42 CD2 TYR A 4 -5.974 3.770 -9.845 1.00 10.53 C ATOM 43 CE1 TYR A 4 -7.378 1.680 -10.973 1.00 24.02 C ATOM 44 CE2 TYR A 4 -7.355 3.805 -9.872 1.00 23.42 C ATOM 45 CZ TYR A 4 -8.052 2.757 -10.437 1.00 41.31 C ATOM 46 OH TYR A 4 -9.427 2.788 -10.467 1.00 53.34 O ATOM 0 H TYR A 4 -1.540 2.208 -9.239 1.00 51.51 H new ATOM 0 HA TYR A 4 -3.942 0.629 -9.677 1.00 22.44 H new ATOM 0 HB2 TYR A 4 -3.408 3.314 -9.543 1.00 71.25 H new ATOM 0 HB3 TYR A 4 -3.375 3.071 -11.278 1.00 71.25 H new ATOM 0 HD1 TYR A 4 -5.472 0.809 -11.360 1.00 23.41 H new ATOM 0 HD2 TYR A 4 -5.431 4.593 -9.403 1.00 10.53 H new ATOM 0 HE1 TYR A 4 -7.926 0.862 -11.416 1.00 24.02 H new ATOM 0 HE2 TYR A 4 -7.885 4.647 -9.453 1.00 23.42 H new ATOM 0 HH TYR A 4 -9.745 3.615 -10.048 1.00 53.34 H new ATOM 56 N THR A 5 -3.244 -0.575 -11.718 1.00 53.00 N ATOM 57 CA THR A 5 -2.946 -1.270 -12.964 1.00 52.30 C ATOM 58 C THR A 5 -4.148 -1.258 -13.901 1.00 53.24 C ATOM 59 O THR A 5 -5.285 -1.026 -13.489 1.00 71.42 O ATOM 60 CB THR A 5 -2.525 -2.729 -12.707 1.00 4.33 C ATOM 61 OG1 THR A 5 -3.606 -3.614 -13.020 1.00 41.43 O ATOM 62 CG2 THR A 5 -2.107 -2.924 -11.257 1.00 11.20 C ATOM 0 H THR A 5 -3.815 -1.110 -11.063 1.00 53.00 H new ATOM 0 HA THR A 5 -2.118 -0.738 -13.432 1.00 52.30 H new ATOM 0 HB THR A 5 -1.673 -2.956 -13.348 1.00 4.33 H new ATOM 0 HG1 THR A 5 -3.329 -4.540 -12.855 1.00 41.43 H new ATOM 0 HG21 THR A 5 -1.814 -3.962 -11.099 1.00 11.20 H new ATOM 0 HG22 THR A 5 -1.265 -2.271 -11.030 1.00 11.20 H new ATOM 0 HG23 THR A 5 -2.943 -2.679 -10.601 1.00 11.20 H new ATOM 70 N PRO A 6 -3.895 -1.514 -15.193 1.00 43.54 N ATOM 71 CA PRO A 6 -4.945 -1.539 -16.216 1.00 64.12 C ATOM 72 C PRO A 6 -5.876 -2.736 -16.061 1.00 32.23 C ATOM 73 O PRO A 6 -6.995 -2.736 -16.575 1.00 0.23 O ATOM 74 CB PRO A 6 -4.160 -1.638 -17.527 1.00 74.50 C ATOM 75 CG PRO A 6 -2.868 -2.276 -17.148 1.00 53.21 C ATOM 76 CD PRO A 6 -2.564 -1.798 -15.755 1.00 44.03 C ATOM 0 HA PRO A 6 -5.594 -0.665 -16.156 1.00 64.12 H new ATOM 0 HB2 PRO A 6 -4.695 -2.236 -18.265 1.00 74.50 H new ATOM 0 HB3 PRO A 6 -4.001 -0.654 -17.969 1.00 74.50 H new ATOM 0 HG2 PRO A 6 -2.945 -3.363 -17.180 1.00 53.21 H new ATOM 0 HG3 PRO A 6 -2.075 -1.992 -17.840 1.00 53.21 H new ATOM 0 HD2 PRO A 6 -2.037 -2.556 -15.176 1.00 44.03 H new ATOM 0 HD3 PRO A 6 -1.934 -0.909 -15.764 1.00 44.03 H new ATOM 84 N PHE A 7 -5.408 -3.756 -15.348 1.00 51.15 N ATOM 85 CA PHE A 7 -6.200 -4.960 -15.126 1.00 22.12 C ATOM 86 C PHE A 7 -6.905 -4.905 -13.774 1.00 24.34 C ATOM 87 O PHE A 7 -7.997 -5.447 -13.608 1.00 40.52 O ATOM 88 CB PHE A 7 -5.309 -6.202 -15.200 1.00 34.24 C ATOM 89 CG PHE A 7 -4.303 -6.153 -16.314 1.00 34.32 C ATOM 90 CD1 PHE A 7 -4.679 -6.437 -17.617 1.00 22.41 C ATOM 91 CD2 PHE A 7 -2.982 -5.824 -16.058 1.00 11.21 C ATOM 92 CE1 PHE A 7 -3.756 -6.393 -18.645 1.00 24.03 C ATOM 93 CE2 PHE A 7 -2.055 -5.777 -17.082 1.00 23.34 C ATOM 94 CZ PHE A 7 -2.442 -6.063 -18.376 1.00 64.53 C ATOM 0 H PHE A 7 -4.485 -3.772 -14.915 1.00 51.15 H new ATOM 0 HA PHE A 7 -6.957 -5.017 -15.908 1.00 22.12 H new ATOM 0 HB2 PHE A 7 -4.784 -6.320 -14.252 1.00 34.24 H new ATOM 0 HB3 PHE A 7 -5.938 -7.083 -15.328 1.00 34.24 H new ATOM 0 HD1 PHE A 7 -5.705 -6.696 -17.832 1.00 22.41 H new ATOM 0 HD2 PHE A 7 -2.673 -5.602 -15.047 1.00 11.21 H new ATOM 0 HE1 PHE A 7 -4.062 -6.616 -19.657 1.00 24.03 H new ATOM 0 HE2 PHE A 7 -1.028 -5.517 -16.870 1.00 23.34 H new ATOM 0 HZ PHE A 7 -1.718 -6.029 -19.177 1.00 64.53 H new ATOM 104 N GLY A 8 -6.270 -4.247 -12.808 1.00 62.31 N ATOM 105 CA GLY A 8 -6.849 -4.134 -11.482 1.00 75.15 C ATOM 106 C GLY A 8 -5.824 -3.760 -10.431 1.00 65.31 C ATOM 107 O GLY A 8 -4.702 -4.269 -10.439 1.00 21.44 O ATOM 0 H GLY A 8 -5.365 -3.790 -12.920 1.00 62.31 H new ATOM 0 HA2 GLY A 8 -7.639 -3.384 -11.497 1.00 75.15 H new ATOM 0 HA3 GLY A 8 -7.314 -5.082 -11.210 1.00 75.15 H new ATOM 111 N LEU A 9 -6.206 -2.868 -9.525 1.00 10.33 N ATOM 112 CA LEU A 9 -5.310 -2.424 -8.462 1.00 73.21 C ATOM 113 C LEU A 9 -4.755 -3.614 -7.686 1.00 62.21 C ATOM 114 O LEU A 9 -5.493 -4.530 -7.323 1.00 74.32 O ATOM 115 CB LEU A 9 -6.045 -1.478 -7.510 1.00 61.35 C ATOM 116 CG LEU A 9 -5.907 0.015 -7.809 1.00 62.13 C ATOM 117 CD1 LEU A 9 -7.207 0.743 -7.505 1.00 72.42 C ATOM 118 CD2 LEU A 9 -4.759 0.615 -7.011 1.00 24.32 C ATOM 0 H LEU A 9 -7.130 -2.437 -9.504 1.00 10.33 H new ATOM 0 HA LEU A 9 -4.477 -1.892 -8.921 1.00 73.21 H new ATOM 0 HB2 LEU A 9 -7.104 -1.734 -7.521 1.00 61.35 H new ATOM 0 HB3 LEU A 9 -5.684 -1.660 -6.498 1.00 61.35 H new ATOM 0 HG LEU A 9 -5.687 0.134 -8.870 1.00 62.13 H new ATOM 0 HD11 LEU A 9 -7.089 1.804 -7.724 1.00 72.42 H new ATOM 0 HD12 LEU A 9 -8.007 0.332 -8.121 1.00 72.42 H new ATOM 0 HD13 LEU A 9 -7.458 0.615 -6.452 1.00 72.42 H new ATOM 0 HD21 LEU A 9 -4.676 1.678 -7.237 1.00 24.32 H new ATOM 0 HD22 LEU A 9 -4.949 0.484 -5.946 1.00 24.32 H new ATOM 0 HD23 LEU A 9 -3.829 0.113 -7.278 1.00 24.32 H new ATOM 130 N ILE A 10 -3.451 -3.592 -7.434 1.00 25.44 N ATOM 131 CA ILE A 10 -2.797 -4.668 -6.698 1.00 14.23 C ATOM 132 C ILE A 10 -1.912 -4.115 -5.586 1.00 14.31 C ATOM 133 O ILE A 10 -1.275 -3.073 -5.745 1.00 15.24 O ATOM 134 CB ILE A 10 -1.943 -5.549 -7.628 1.00 41.33 C ATOM 135 CG1 ILE A 10 -2.816 -6.175 -8.717 1.00 73.41 C ATOM 136 CG2 ILE A 10 -1.229 -6.628 -6.828 1.00 11.21 C ATOM 137 CD1 ILE A 10 -2.135 -6.259 -10.065 1.00 25.53 C ATOM 0 H ILE A 10 -2.826 -2.841 -7.728 1.00 25.44 H new ATOM 0 HA ILE A 10 -3.588 -5.277 -6.261 1.00 14.23 H new ATOM 0 HB ILE A 10 -1.191 -4.923 -8.107 1.00 41.33 H new ATOM 0 HG12 ILE A 10 -3.109 -7.177 -8.404 1.00 73.41 H new ATOM 0 HG13 ILE A 10 -3.731 -5.592 -8.817 1.00 73.41 H new ATOM 0 HG21 ILE A 10 -0.630 -7.242 -7.500 1.00 11.21 H new ATOM 0 HG22 ILE A 10 -0.580 -6.162 -6.087 1.00 11.21 H new ATOM 0 HG23 ILE A 10 -1.965 -7.254 -6.324 1.00 11.21 H new ATOM 0 HD11 ILE A 10 -2.813 -6.713 -10.788 1.00 25.53 H new ATOM 0 HD12 ILE A 10 -1.866 -5.257 -10.400 1.00 25.53 H new ATOM 0 HD13 ILE A 10 -1.235 -6.867 -9.980 1.00 25.53 H new ATOM 149 N CYS A 11 -1.876 -4.820 -4.460 1.00 41.22 N ATOM 150 CA CYS A 11 -1.068 -4.401 -3.321 1.00 70.41 C ATOM 151 C CYS A 11 -0.166 -5.537 -2.847 1.00 61.44 C ATOM 152 O CYS A 11 -0.553 -6.706 -2.878 1.00 44.14 O ATOM 153 CB CYS A 11 -1.968 -3.938 -2.174 1.00 1.21 C ATOM 154 SG CYS A 11 -1.370 -2.447 -1.316 1.00 4.45 S ATOM 0 H CYS A 11 -2.397 -5.684 -4.312 1.00 41.22 H new ATOM 0 HA CYS A 11 -0.439 -3.570 -3.639 1.00 70.41 H new ATOM 0 HB2 CYS A 11 -2.966 -3.743 -2.566 1.00 1.21 H new ATOM 0 HB3 CYS A 11 -2.062 -4.748 -1.450 1.00 1.21 H new ATOM 159 N PHE A 12 1.038 -5.186 -2.409 1.00 2.31 N ATOM 160 CA PHE A 12 1.996 -6.175 -1.929 1.00 42.12 C ATOM 161 C PHE A 12 2.765 -5.646 -0.722 1.00 23.41 C ATOM 162 O PHE A 12 3.768 -6.228 -0.310 1.00 20.13 O ATOM 163 CB PHE A 12 2.973 -6.553 -3.045 1.00 31.14 C ATOM 164 CG PHE A 12 2.541 -7.753 -3.838 1.00 23.31 C ATOM 165 CD1 PHE A 12 1.516 -7.656 -4.764 1.00 54.32 C ATOM 166 CD2 PHE A 12 3.161 -8.979 -3.657 1.00 22.22 C ATOM 167 CE1 PHE A 12 1.116 -8.758 -5.496 1.00 62.21 C ATOM 168 CE2 PHE A 12 2.766 -10.085 -4.386 1.00 45.21 C ATOM 169 CZ PHE A 12 1.742 -9.975 -5.306 1.00 10.41 C ATOM 0 H PHE A 12 1.374 -4.223 -2.376 1.00 2.31 H new ATOM 0 HA PHE A 12 1.442 -7.063 -1.624 1.00 42.12 H new ATOM 0 HB2 PHE A 12 3.088 -5.704 -3.719 1.00 31.14 H new ATOM 0 HB3 PHE A 12 3.952 -6.749 -2.609 1.00 31.14 H new ATOM 0 HD1 PHE A 12 1.023 -6.707 -4.916 1.00 54.32 H new ATOM 0 HD2 PHE A 12 3.962 -9.071 -2.938 1.00 22.22 H new ATOM 0 HE1 PHE A 12 0.315 -8.668 -6.215 1.00 62.21 H new ATOM 0 HE2 PHE A 12 3.258 -11.035 -4.236 1.00 45.21 H new ATOM 0 HZ PHE A 12 1.431 -10.838 -5.876 1.00 10.41 H new TER 179 PHE A 12