USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 91 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 NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 13 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 13 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 SER OG : rot -5:sc= 0.455 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.959 1.033 0.388 1.00 65.35 N ATOM 2 CA GLY A 1 9.745 -0.125 0.002 1.00 40.52 C ATOM 3 C GLY A 1 8.882 -1.312 -0.374 1.00 54.44 C ATOM 4 O GLY A 1 8.927 -1.787 -1.510 1.00 34.02 O ATOM 0 H1 GLY A 1 9.595 1.818 0.636 1.00 65.35 H new ATOM 0 HA2 GLY A 1 10.383 0.138 -0.842 1.00 40.52 H new ATOM 0 HA3 GLY A 1 10.403 -0.404 0.825 1.00 40.52 H new ATOM 8 N ARG A 2 8.094 -1.796 0.581 1.00 22.21 N ATOM 9 CA ARG A 2 7.218 -2.937 0.345 1.00 62.14 C ATOM 10 C ARG A 2 5.846 -2.479 -0.137 1.00 43.41 C ATOM 11 O ARG A 2 5.440 -1.334 0.063 1.00 21.41 O ATOM 12 CB ARG A 2 7.071 -3.766 1.622 1.00 65.11 C ATOM 13 CG ARG A 2 8.208 -4.750 1.844 1.00 43.04 C ATOM 14 CD ARG A 2 7.899 -6.106 1.229 1.00 53.12 C ATOM 15 NE ARG A 2 8.753 -7.161 1.770 1.00 15.10 N ATOM 16 CZ ARG A 2 8.960 -8.323 1.161 1.00 73.23 C ATOM 17 NH1 ARG A 2 8.379 -8.579 -0.002 1.00 5.41 N ATOM 18 NH2 ARG A 2 9.750 -9.233 1.717 1.00 10.23 N ATOM 0 H ARG A 2 8.045 -1.415 1.526 1.00 22.21 H new ATOM 0 HA ARG A 2 7.669 -3.555 -0.432 1.00 62.14 H new ATOM 0 HB2 ARG A 2 7.012 -3.093 2.477 1.00 65.11 H new ATOM 0 HB3 ARG A 2 6.130 -4.314 1.583 1.00 65.11 H new ATOM 0 HG2 ARG A 2 9.125 -4.352 1.409 1.00 43.04 H new ATOM 0 HG3 ARG A 2 8.387 -4.866 2.913 1.00 43.04 H new ATOM 0 HD2 ARG A 2 6.854 -6.357 1.411 1.00 53.12 H new ATOM 0 HD3 ARG A 2 8.030 -6.052 0.148 1.00 53.12 H new ATOM 0 HE ARG A 2 9.215 -6.996 2.664 1.00 15.10 H new ATOM 0 HH11 ARG A 2 7.771 -7.883 -0.432 1.00 5.41 H new ATOM 0 HH12 ARG A 2 8.540 -9.472 -0.467 1.00 5.41 H new ATOM 0 HH21 ARG A 2 10.199 -9.040 2.613 1.00 10.23 H new ATOM 0 HH22 ARG A 2 9.909 -10.125 1.249 1.00 10.23 H new ATOM 32 N PRO A 3 5.113 -3.393 -0.791 1.00 13.53 N ATOM 33 CA PRO A 3 3.775 -3.105 -1.317 1.00 33.41 C ATOM 34 C PRO A 3 2.743 -2.926 -0.208 1.00 42.24 C ATOM 35 O PRO A 3 2.844 -3.543 0.853 1.00 1.22 O ATOM 36 CB PRO A 3 3.449 -4.344 -2.156 1.00 4.11 C ATOM 37 CG PRO A 3 4.273 -5.432 -1.559 1.00 73.11 C ATOM 38 CD PRO A 3 5.533 -4.777 -1.067 1.00 22.13 C ATOM 0 HA PRO A 3 3.751 -2.173 -1.882 1.00 33.41 H new ATOM 0 HB2 PRO A 3 2.386 -4.583 -2.113 1.00 4.11 H new ATOM 0 HB3 PRO A 3 3.699 -4.189 -3.206 1.00 4.11 H new ATOM 0 HG2 PRO A 3 3.742 -5.919 -0.741 1.00 73.11 H new ATOM 0 HG3 PRO A 3 4.497 -6.202 -2.298 1.00 73.11 H new ATOM 0 HD2 PRO A 3 5.917 -5.266 -0.172 1.00 22.13 H new ATOM 0 HD3 PRO A 3 6.324 -4.815 -1.816 1.00 22.13 H new ATOM 46 N CYS A 4 1.750 -2.081 -0.461 1.00 11.13 N ATOM 47 CA CYS A 4 0.699 -1.821 0.515 1.00 12.51 C ATOM 48 C CYS A 4 -0.669 -2.202 -0.044 1.00 42.33 C ATOM 49 O CYS A 4 -1.313 -1.409 -0.732 1.00 34.21 O ATOM 50 CB CYS A 4 0.703 -0.345 0.919 1.00 71.22 C ATOM 51 SG CYS A 4 -0.646 0.119 2.053 1.00 62.24 S ATOM 0 H CYS A 4 1.651 -1.564 -1.335 1.00 11.13 H new ATOM 0 HA CYS A 4 0.896 -2.433 1.395 1.00 12.51 H new ATOM 0 HB2 CYS A 4 1.657 -0.111 1.391 1.00 71.22 H new ATOM 0 HB3 CYS A 4 0.634 0.267 0.020 1.00 71.22 H new ATOM 56 N TYR A 5 -1.106 -3.420 0.255 1.00 50.04 N ATOM 57 CA TYR A 5 -2.396 -3.909 -0.219 1.00 22.35 C ATOM 58 C TYR A 5 -3.443 -3.841 0.888 1.00 53.43 C ATOM 59 O TYR A 5 -3.414 -4.626 1.836 1.00 65.13 O ATOM 60 CB TYR A 5 -2.266 -5.345 -0.728 1.00 22.42 C ATOM 61 CG TYR A 5 -1.189 -5.521 -1.776 1.00 72.34 C ATOM 62 CD1 TYR A 5 -1.037 -4.599 -2.804 1.00 71.21 C ATOM 63 CD2 TYR A 5 -0.327 -6.610 -1.738 1.00 0.41 C ATOM 64 CE1 TYR A 5 -0.055 -4.756 -3.764 1.00 54.13 C ATOM 65 CE2 TYR A 5 0.657 -6.774 -2.693 1.00 3.40 C ATOM 66 CZ TYR A 5 0.789 -5.845 -3.704 1.00 20.41 C ATOM 67 OH TYR A 5 1.768 -6.005 -4.657 1.00 43.55 O ATOM 0 H TYR A 5 -0.586 -4.088 0.824 1.00 50.04 H new ATOM 0 HA TYR A 5 -2.720 -3.269 -1.040 1.00 22.35 H new ATOM 0 HB2 TYR A 5 -2.052 -6.002 0.115 1.00 22.42 H new ATOM 0 HB3 TYR A 5 -3.222 -5.662 -1.145 1.00 22.42 H new ATOM 0 HD1 TYR A 5 -1.697 -3.746 -2.854 1.00 71.21 H new ATOM 0 HD2 TYR A 5 -0.428 -7.340 -0.949 1.00 0.41 H new ATOM 0 HE1 TYR A 5 0.051 -4.030 -4.557 1.00 54.13 H new ATOM 0 HE2 TYR A 5 1.320 -7.625 -2.648 1.00 3.40 H new ATOM 0 HH TYR A 5 2.276 -6.822 -4.470 1.00 43.55 H new ATOM 77 N THR A 6 -4.372 -2.898 0.759 1.00 21.51 N ATOM 78 CA THR A 6 -5.429 -2.727 1.746 1.00 74.44 C ATOM 79 C THR A 6 -6.622 -1.986 1.153 1.00 43.23 C ATOM 80 O THR A 6 -6.576 -1.530 0.010 1.00 24.43 O ATOM 81 CB THR A 6 -4.925 -1.957 2.982 1.00 53.04 C ATOM 82 OG1 THR A 6 -3.963 -0.973 2.587 1.00 53.22 O ATOM 83 CG2 THR A 6 -4.300 -2.907 3.993 1.00 72.13 C ATOM 0 H THR A 6 -4.413 -2.241 -0.020 1.00 21.51 H new ATOM 0 HA THR A 6 -5.740 -3.726 2.051 1.00 74.44 H new ATOM 0 HB THR A 6 -5.778 -1.464 3.449 1.00 53.04 H new ATOM 0 HG1 THR A 6 -3.649 -0.487 3.378 1.00 53.22 H new ATOM 0 HG21 THR A 6 -3.951 -2.341 4.857 1.00 72.13 H new ATOM 0 HG22 THR A 6 -5.043 -3.637 4.313 1.00 72.13 H new ATOM 0 HG23 THR A 6 -3.457 -3.424 3.534 1.00 72.13 H new ATOM 91 N LEU A 7 -7.689 -1.871 1.935 1.00 20.05 N ATOM 92 CA LEU A 7 -8.895 -1.183 1.485 1.00 54.05 C ATOM 93 C LEU A 7 -8.597 0.272 1.140 1.00 75.24 C ATOM 94 O LEU A 7 -9.165 0.824 0.199 1.00 32.43 O ATOM 95 CB LEU A 7 -9.977 -1.252 2.565 1.00 74.51 C ATOM 96 CG LEU A 7 -11.363 -0.750 2.160 1.00 0.31 C ATOM 97 CD1 LEU A 7 -12.084 -1.793 1.320 1.00 35.11 C ATOM 98 CD2 LEU A 7 -12.182 -0.393 3.391 1.00 73.12 C ATOM 0 H LEU A 7 -7.745 -2.244 2.883 1.00 20.05 H new ATOM 0 HA LEU A 7 -9.254 -1.683 0.585 1.00 54.05 H new ATOM 0 HB2 LEU A 7 -10.069 -2.287 2.893 1.00 74.51 H new ATOM 0 HB3 LEU A 7 -9.640 -0.674 3.426 1.00 74.51 H new ATOM 0 HG LEU A 7 -11.241 0.150 1.557 1.00 0.31 H new ATOM 0 HD11 LEU A 7 -13.069 -1.418 1.041 1.00 35.11 H new ATOM 0 HD12 LEU A 7 -11.505 -1.998 0.419 1.00 35.11 H new ATOM 0 HD13 LEU A 7 -12.195 -2.711 1.897 1.00 35.11 H new ATOM 0 HD21 LEU A 7 -13.165 -0.038 3.083 1.00 73.12 H new ATOM 0 HD22 LEU A 7 -12.296 -1.275 4.021 1.00 73.12 H new ATOM 0 HD23 LEU A 7 -11.673 0.390 3.952 1.00 73.12 H new ATOM 110 N GLN A 8 -7.701 0.885 1.906 1.00 60.44 N ATOM 111 CA GLN A 8 -7.326 2.275 1.680 1.00 62.11 C ATOM 112 C GLN A 8 -6.208 2.376 0.648 1.00 64.03 C ATOM 113 O GLN A 8 -6.055 3.400 -0.018 1.00 30.12 O ATOM 114 CB GLN A 8 -6.885 2.927 2.992 1.00 14.04 C ATOM 115 CG GLN A 8 -8.044 3.352 3.879 1.00 51.55 C ATOM 116 CD GLN A 8 -8.416 4.810 3.694 1.00 35.43 C ATOM 117 OE1 GLN A 8 -9.462 5.129 3.127 1.00 70.43 O ATOM 118 NE2 GLN A 8 -7.560 5.704 4.173 1.00 33.25 N ATOM 0 H GLN A 8 -7.221 0.441 2.689 1.00 60.44 H new ATOM 0 HA GLN A 8 -8.199 2.802 1.296 1.00 62.11 H new ATOM 0 HB2 GLN A 8 -6.255 2.228 3.542 1.00 14.04 H new ATOM 0 HB3 GLN A 8 -6.272 3.799 2.767 1.00 14.04 H new ATOM 0 HG2 GLN A 8 -8.911 2.729 3.660 1.00 51.55 H new ATOM 0 HG3 GLN A 8 -7.781 3.178 4.922 1.00 51.55 H new ATOM 0 HE21 GLN A 8 -6.705 5.395 4.636 1.00 33.25 H new ATOM 0 HE22 GLN A 8 -7.757 6.700 4.078 1.00 33.25 H new ATOM 127 N SER A 9 -5.427 1.308 0.521 1.00 41.35 N ATOM 128 CA SER A 9 -4.320 1.277 -0.427 1.00 3.12 C ATOM 129 C SER A 9 -3.335 2.408 -0.148 1.00 32.04 C ATOM 130 O SER A 9 -3.138 3.295 -0.980 1.00 30.32 O ATOM 131 CB SER A 9 -4.845 1.385 -1.860 1.00 42.24 C ATOM 132 OG SER A 9 -5.787 0.363 -2.136 1.00 51.15 O ATOM 0 H SER A 9 -5.541 0.452 1.064 1.00 41.35 H new ATOM 0 HA SER A 9 -3.799 0.327 -0.309 1.00 3.12 H new ATOM 0 HB2 SER A 9 -5.308 2.361 -2.009 1.00 42.24 H new ATOM 0 HB3 SER A 9 -4.014 1.317 -2.561 1.00 42.24 H new ATOM 0 HG SER A 9 -5.841 -0.248 -1.371 1.00 51.15 H new ATOM 138 N CYS A 10 -2.719 2.372 1.029 1.00 43.12 N ATOM 139 CA CYS A 10 -1.755 3.393 1.420 1.00 60.45 C ATOM 140 C CYS A 10 -0.567 3.414 0.463 1.00 21.34 C ATOM 141 O CYS A 10 -0.222 2.397 -0.139 1.00 0.43 O ATOM 142 CB CYS A 10 -1.268 3.144 2.849 1.00 75.23 C ATOM 143 SG CYS A 10 -0.022 1.824 2.990 1.00 61.54 S ATOM 0 H CYS A 10 -2.871 1.646 1.729 1.00 43.12 H new ATOM 0 HA CYS A 10 -2.252 4.362 1.376 1.00 60.45 H new ATOM 0 HB2 CYS A 10 -0.848 4.069 3.245 1.00 75.23 H new ATOM 0 HB3 CYS A 10 -2.124 2.889 3.474 1.00 75.23 H new ATOM 148 N PHE A 11 0.057 4.580 0.328 1.00 20.31 N ATOM 149 CA PHE A 11 1.206 4.735 -0.555 1.00 43.52 C ATOM 150 C PHE A 11 2.263 3.674 -0.264 1.00 50.43 C ATOM 151 O PHE A 11 2.343 3.125 0.835 1.00 34.21 O ATOM 152 CB PHE A 11 1.813 6.130 -0.399 1.00 24.14 C ATOM 153 CG PHE A 11 1.219 7.150 -1.328 1.00 21.11 C ATOM 154 CD1 PHE A 11 -0.025 7.703 -1.067 1.00 50.42 C ATOM 155 CD2 PHE A 11 1.904 7.556 -2.461 1.00 11.45 C ATOM 156 CE1 PHE A 11 -0.574 8.640 -1.921 1.00 22.24 C ATOM 157 CE2 PHE A 11 1.360 8.494 -3.318 1.00 3.13 C ATOM 158 CZ PHE A 11 0.119 9.038 -3.048 1.00 63.54 C ATOM 0 H PHE A 11 -0.215 5.431 0.820 1.00 20.31 H new ATOM 0 HA PHE A 11 0.862 4.609 -1.582 1.00 43.52 H new ATOM 0 HB2 PHE A 11 1.676 6.464 0.630 1.00 24.14 H new ATOM 0 HB3 PHE A 11 2.887 6.072 -0.575 1.00 24.14 H new ATOM 0 HD1 PHE A 11 -0.571 7.398 -0.186 1.00 50.42 H new ATOM 0 HD2 PHE A 11 2.875 7.135 -2.677 1.00 11.45 H new ATOM 0 HE1 PHE A 11 -1.545 9.061 -1.708 1.00 22.24 H new ATOM 0 HE2 PHE A 11 1.905 8.802 -4.198 1.00 3.13 H new ATOM 0 HZ PHE A 11 -0.308 9.772 -3.716 1.00 63.54 H new ATOM 168 N PRO A 12 3.095 3.375 -1.273 1.00 43.02 N ATOM 169 CA PRO A 12 4.163 2.378 -1.151 1.00 52.24 C ATOM 170 C PRO A 12 5.287 2.841 -0.231 1.00 60.10 C ATOM 171 O PRO A 12 5.563 4.037 -0.126 1.00 75.43 O ATOM 172 CB PRO A 12 4.673 2.227 -2.586 1.00 65.23 C ATOM 173 CG PRO A 12 4.340 3.520 -3.245 1.00 32.34 C ATOM 174 CD PRO A 12 3.059 3.990 -2.611 1.00 63.21 C ATOM 0 HA PRO A 12 3.803 1.447 -0.712 1.00 52.24 H new ATOM 0 HB2 PRO A 12 5.746 2.037 -2.607 1.00 65.23 H new ATOM 0 HB3 PRO A 12 4.191 1.390 -3.091 1.00 65.23 H new ATOM 0 HG2 PRO A 12 5.138 4.249 -3.100 1.00 32.34 H new ATOM 0 HG3 PRO A 12 4.219 3.390 -4.320 1.00 32.34 H new ATOM 0 HD2 PRO A 12 3.015 5.078 -2.552 1.00 63.21 H new ATOM 0 HD3 PRO A 12 2.187 3.666 -3.179 1.00 63.21 H new ATOM 182 N ASP A 13 5.932 1.889 0.433 1.00 65.34 N ATOM 183 CA ASP A 13 7.029 2.199 1.343 1.00 12.33 C ATOM 184 C ASP A 13 8.054 1.070 1.366 1.00 10.43 C ATOM 185 O ASP A 13 8.144 0.320 2.338 1.00 55.42 O ATOM 186 CB ASP A 13 6.492 2.447 2.754 1.00 63.42 C ATOM 187 CG ASP A 13 5.412 1.458 3.145 1.00 52.15 C ATOM 188 OD1 ASP A 13 5.473 0.300 2.682 1.00 54.12 O ATOM 189 OD2 ASP A 13 4.507 1.842 3.915 1.00 50.22 O ATOM 0 H ASP A 13 5.714 0.895 0.358 1.00 65.34 H new ATOM 0 HA ASP A 13 7.522 3.103 0.985 1.00 12.33 H new ATOM 0 HB2 ASP A 13 7.313 2.385 3.468 1.00 63.42 H new ATOM 0 HB3 ASP A 13 6.093 3.459 2.815 1.00 63.42 H new