USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -160:sc= 0.0334 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.641 2.083 -3.976 1.00 0.00 N ATOM 2 CA CYS A 1 -1.900 2.652 -4.399 1.00 0.00 C ATOM 3 C CYS A 1 -2.846 1.522 -4.707 1.00 0.00 C ATOM 4 O CYS A 1 -3.251 1.334 -5.854 1.00 0.00 O ATOM 5 CB CYS A 1 -1.778 3.504 -5.698 1.00 0.00 C ATOM 6 SG CYS A 1 -0.855 5.067 -5.542 1.00 0.00 S ATOM 0 H3 CYS A 1 0.029 2.847 -3.758 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.247 3.298 -3.593 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.297 2.896 -6.464 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.782 3.732 -6.055 1.00 0.00 H new ATOM 11 N VAL A 2 -3.247 0.752 -3.673 1.00 0.00 N ATOM 12 CA VAL A 2 -4.337 -0.197 -3.766 1.00 0.00 C ATOM 13 C VAL A 2 -5.146 0.068 -2.525 1.00 0.00 C ATOM 14 O VAL A 2 -4.962 1.096 -1.876 1.00 0.00 O ATOM 15 CB VAL A 2 -3.915 -1.664 -3.876 1.00 0.00 C ATOM 16 CG1 VAL A 2 -3.318 -1.914 -5.276 1.00 0.00 C ATOM 17 CG2 VAL A 2 -2.916 -2.037 -2.766 1.00 0.00 C ATOM 0 H VAL A 2 -2.810 0.784 -2.752 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.893 -0.053 -4.692 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.789 -2.301 -3.744 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -3.015 -2.958 -5.361 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.067 -1.690 -6.036 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.450 -1.271 -5.421 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.633 -3.085 -2.868 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.028 -1.411 -2.851 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.379 -1.880 -1.792 1.00 0.00 H new ATOM 27 N TRP A 3 -6.081 -0.841 -2.166 1.00 0.00 N ATOM 28 CA TRP A 3 -6.836 -0.706 -0.951 1.00 0.00 C ATOM 29 C TRP A 3 -6.963 -2.081 -0.366 1.00 0.00 C ATOM 30 O TRP A 3 -7.057 -3.072 -1.088 1.00 0.00 O ATOM 31 CB TRP A 3 -8.229 -0.063 -1.167 1.00 0.00 C ATOM 32 CG TRP A 3 -8.933 0.348 0.114 1.00 0.00 C ATOM 33 CD1 TRP A 3 -10.059 -0.177 0.680 1.00 0.00 C ATOM 34 CD2 TRP A 3 -8.458 1.365 1.015 1.00 0.00 C ATOM 35 NE1 TRP A 3 -10.330 0.449 1.874 1.00 0.00 N ATOM 36 CE2 TRP A 3 -9.356 1.400 2.103 1.00 0.00 C ATOM 37 CE3 TRP A 3 -7.353 2.214 0.964 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -9.163 2.286 3.158 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -7.157 3.103 2.031 1.00 0.00 C ATOM 40 CH2 TRP A 3 -8.049 3.139 3.112 1.00 0.00 C ATOM 0 H TRP A 3 -6.313 -1.668 -2.717 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.315 -0.029 -0.275 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -8.116 0.815 -1.803 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.862 -0.768 -1.706 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -10.652 -0.971 0.251 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -11.119 0.245 2.488 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.669 2.188 0.129 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.851 2.317 3.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.307 3.769 2.020 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.877 3.833 3.921 1.00 0.00 H new ATOM 51 N GLY A 4 -6.946 -2.150 0.986 1.00 0.00 N ATOM 52 CA GLY A 4 -7.084 -3.373 1.734 1.00 0.00 C ATOM 53 C GLY A 4 -5.738 -4.001 1.909 1.00 0.00 C ATOM 54 O GLY A 4 -5.549 -5.171 1.578 1.00 0.00 O ATOM 0 H GLY A 4 -6.832 -1.327 1.578 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.532 -3.169 2.707 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.752 -4.058 1.213 1.00 0.00 H new ATOM 58 N GLY A 5 -4.771 -3.224 2.447 1.00 0.00 N ATOM 59 CA GLY A 5 -3.423 -3.682 2.661 1.00 0.00 C ATOM 60 C GLY A 5 -2.974 -3.154 3.981 1.00 0.00 C ATOM 61 O GLY A 5 -3.630 -2.309 4.592 1.00 0.00 O ATOM 0 H GLY A 5 -4.928 -2.259 2.739 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.382 -4.771 2.650 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.768 -3.330 1.864 1.00 0.00 H new ATOM 65 N ASP A 6 -1.821 -3.672 4.454 1.00 0.00 N ATOM 66 CA ASP A 6 -1.263 -3.359 5.748 1.00 0.00 C ATOM 67 C ASP A 6 -0.273 -2.241 5.600 1.00 0.00 C ATOM 68 O ASP A 6 -0.111 -1.425 6.505 1.00 0.00 O ATOM 69 CB ASP A 6 -0.506 -4.567 6.356 1.00 0.00 C ATOM 70 CG ASP A 6 -1.475 -5.731 6.568 1.00 0.00 C ATOM 71 OD1 ASP A 6 -2.420 -5.572 7.388 1.00 0.00 O ATOM 72 OD2 ASP A 6 -1.284 -6.790 5.914 1.00 0.00 O ATOM 0 H ASP A 6 -1.255 -4.332 3.921 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.090 -3.086 6.403 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.304 -4.872 5.693 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.051 -4.283 7.305 1.00 0.00 H new ATOM 77 N CYS A 7 0.425 -2.198 4.441 1.00 0.00 N ATOM 78 CA CYS A 7 1.547 -1.324 4.206 1.00 0.00 C ATOM 79 C CYS A 7 1.050 -0.162 3.381 1.00 0.00 C ATOM 80 O CYS A 7 -0.130 0.178 3.455 1.00 0.00 O ATOM 81 CB CYS A 7 2.703 -2.089 3.520 1.00 0.00 C ATOM 82 SG CYS A 7 3.367 -3.415 4.569 1.00 0.00 S ATOM 0 H CYS A 7 0.202 -2.790 3.641 1.00 0.00 H new ATOM 0 HA CYS A 7 1.956 -0.949 5.144 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.348 -2.514 2.581 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.502 -1.390 3.272 1.00 0.00 H new ATOM 0 HG CYS A 7 4.330 -4.023 3.943 1.00 0.00 H new ATOM 87 N THR A 8 1.948 0.511 2.616 1.00 0.00 N ATOM 88 CA THR A 8 1.651 1.746 1.927 1.00 0.00 C ATOM 89 C THR A 8 2.349 1.644 0.593 1.00 0.00 C ATOM 90 O THR A 8 3.442 1.083 0.522 1.00 0.00 O ATOM 91 CB THR A 8 2.161 2.963 2.700 1.00 0.00 C ATOM 92 OG1 THR A 8 1.655 2.948 4.030 1.00 0.00 O ATOM 93 CG2 THR A 8 1.725 4.286 2.042 1.00 0.00 C ATOM 0 H THR A 8 2.905 0.188 2.473 1.00 0.00 H new ATOM 0 HA THR A 8 0.575 1.882 1.821 1.00 0.00 H new ATOM 0 HB THR A 8 3.249 2.904 2.698 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.989 3.731 4.516 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.108 5.125 2.623 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.121 4.336 1.028 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.637 4.335 2.009 1.00 0.00 H new ATOM 101 N ASP A 9 1.744 2.203 -0.497 1.00 0.00 N ATOM 102 CA ASP A 9 2.444 2.438 -1.747 1.00 0.00 C ATOM 103 C ASP A 9 3.039 3.815 -1.583 1.00 0.00 C ATOM 104 O ASP A 9 4.059 3.968 -0.910 1.00 0.00 O ATOM 105 CB ASP A 9 1.627 2.238 -3.084 1.00 0.00 C ATOM 106 CG ASP A 9 0.198 2.747 -3.145 1.00 0.00 C ATOM 107 OD1 ASP A 9 -0.179 3.718 -2.494 1.00 0.00 O ATOM 0 H ASP A 9 0.766 2.492 -0.510 1.00 0.00 H new ATOM 0 HA ASP A 9 3.195 1.663 -1.900 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.184 2.719 -3.888 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.608 1.171 -3.304 1.00 0.00 H new ATOM 112 N PHE A 10 2.373 4.843 -2.142 1.00 0.00 N ATOM 113 CA PHE A 10 2.628 6.235 -1.890 1.00 0.00 C ATOM 114 C PHE A 10 1.717 6.621 -0.761 1.00 0.00 C ATOM 115 O PHE A 10 0.629 6.067 -0.613 1.00 0.00 O ATOM 116 CB PHE A 10 2.279 7.129 -3.101 1.00 0.00 C ATOM 117 CG PHE A 10 3.281 6.905 -4.199 1.00 0.00 C ATOM 118 CD1 PHE A 10 4.492 7.617 -4.210 1.00 0.00 C ATOM 119 CD2 PHE A 10 3.033 5.969 -5.218 1.00 0.00 C ATOM 120 CE1 PHE A 10 5.436 7.404 -5.223 1.00 0.00 C ATOM 121 CE2 PHE A 10 3.974 5.751 -6.231 1.00 0.00 C ATOM 122 CZ PHE A 10 5.177 6.470 -6.233 1.00 0.00 C ATOM 0 H PHE A 10 1.614 4.697 -2.807 1.00 0.00 H new ATOM 0 HA PHE A 10 3.687 6.374 -1.673 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.275 6.899 -3.458 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.279 8.178 -2.804 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.697 8.335 -3.430 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.107 5.413 -5.219 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.362 7.960 -5.225 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.773 5.030 -7.010 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.904 6.303 -7.014 1.00 0.00 H new ATOM 132 N LEU A 11 2.162 7.586 0.077 1.00 0.00 N ATOM 133 CA LEU A 11 1.427 8.012 1.242 1.00 0.00 C ATOM 134 C LEU A 11 0.432 9.048 0.807 1.00 0.00 C ATOM 135 O LEU A 11 0.793 10.038 0.169 1.00 0.00 O ATOM 136 CB LEU A 11 2.350 8.595 2.340 1.00 0.00 C ATOM 137 CG LEU A 11 1.653 8.970 3.673 1.00 0.00 C ATOM 138 CD1 LEU A 11 0.997 7.757 4.363 1.00 0.00 C ATOM 139 CD2 LEU A 11 2.641 9.675 4.624 1.00 0.00 C ATOM 0 H LEU A 11 3.045 8.079 -0.055 1.00 0.00 H new ATOM 0 HA LEU A 11 0.930 7.146 1.678 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.134 7.869 2.553 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.839 9.485 1.944 1.00 0.00 H new ATOM 0 HG LEU A 11 0.848 9.662 3.426 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.524 8.078 5.291 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.244 7.326 3.703 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.758 7.008 4.583 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.132 9.930 5.554 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.477 9.009 4.839 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.013 10.585 4.153 1.00 0.00 H new ATOM 151 N GLY A 12 -0.860 8.806 1.127 1.00 0.00 N ATOM 152 CA GLY A 12 -1.957 9.657 0.740 1.00 0.00 C ATOM 153 C GLY A 12 -2.733 9.005 -0.368 1.00 0.00 C ATOM 154 O GLY A 12 -3.896 9.336 -0.590 1.00 0.00 O ATOM 0 H GLY A 12 -1.151 7.994 1.671 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.608 9.840 1.595 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.581 10.626 0.413 1.00 0.00 H new ATOM 158 N CYS A 13 -2.091 8.061 -1.101 1.00 0.00 N ATOM 159 CA CYS A 13 -2.670 7.386 -2.236 1.00 0.00 C ATOM 160 C CYS A 13 -3.465 6.213 -1.729 1.00 0.00 C ATOM 161 O CYS A 13 -4.691 6.202 -1.819 1.00 0.00 O ATOM 162 CB CYS A 13 -1.582 6.907 -3.231 1.00 0.00 C ATOM 163 SG CYS A 13 -2.239 6.379 -4.843 1.00 0.00 S ATOM 0 H CYS A 13 -1.139 7.759 -0.896 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.314 8.080 -2.776 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.866 7.714 -3.388 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.034 6.078 -2.784 1.00 0.00 H new ATOM 168 N GLY A 14 -2.769 5.201 -1.170 1.00 0.00 N ATOM 169 CA GLY A 14 -3.437 4.034 -0.659 1.00 0.00 C ATOM 170 C GLY A 14 -2.415 3.162 -0.013 1.00 0.00 C ATOM 171 O GLY A 14 -1.298 3.593 0.274 1.00 0.00 O ATOM 0 H GLY A 14 -1.754 5.188 -1.071 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.204 4.319 0.061 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.939 3.499 -1.465 1.00 0.00 H new ATOM 175 N THR A 15 -2.790 1.886 0.237 1.00 0.00 N ATOM 176 CA THR A 15 -2.005 0.895 0.879 1.00 0.00 C ATOM 177 C THR A 15 -1.188 0.169 -0.163 1.00 0.00 C ATOM 178 O THR A 15 -1.236 0.505 -1.343 1.00 0.00 O ATOM 179 CB THR A 15 -2.946 -0.059 1.590 1.00 0.00 C ATOM 180 OG1 THR A 15 -3.923 -0.611 0.715 1.00 0.00 O ATOM 181 CG2 THR A 15 -3.650 0.679 2.749 1.00 0.00 C ATOM 0 H THR A 15 -3.709 1.536 -0.034 1.00 0.00 H new ATOM 0 HA THR A 15 -1.323 1.337 1.605 1.00 0.00 H new ATOM 0 HB THR A 15 -2.346 -0.885 1.972 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.678 -0.950 1.240 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.326 -0.007 3.260 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.904 1.045 3.454 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.218 1.521 2.353 1.00 0.00 H new ATOM 189 N ALA A 16 -0.422 -0.862 0.257 1.00 0.00 N ATOM 190 CA ALA A 16 0.173 -1.797 -0.662 1.00 0.00 C ATOM 191 C ALA A 16 0.115 -3.128 0.011 1.00 0.00 C ATOM 192 O ALA A 16 0.088 -3.226 1.238 1.00 0.00 O ATOM 193 CB ALA A 16 1.611 -1.474 -1.111 1.00 0.00 C ATOM 0 H ALA A 16 -0.213 -1.049 1.238 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.390 -1.759 -1.595 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.958 -2.243 -1.801 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.627 -0.505 -1.610 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.266 -1.445 -0.240 1.00 0.00 H new