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 -17:sc= -0.267 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -150:sc= 0.039 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.601 1.976 -3.818 1.00 0.00 N ATOM 2 CA CYS A 1 -1.908 2.541 -4.045 1.00 0.00 C ATOM 3 C CYS A 1 -2.823 1.481 -4.582 1.00 0.00 C ATOM 4 O CYS A 1 -3.221 1.496 -5.746 1.00 0.00 O ATOM 5 CB CYS A 1 -1.879 3.776 -4.985 1.00 0.00 C ATOM 6 SG CYS A 1 -3.335 4.848 -4.769 1.00 0.00 S ATOM 0 H3 CYS A 1 0.035 2.710 -3.446 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.282 2.901 -3.087 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.975 4.354 -4.794 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.829 3.440 -6.021 1.00 0.00 H new ATOM 11 N VAL A 2 -3.202 0.547 -3.688 1.00 0.00 N ATOM 12 CA VAL A 2 -4.300 -0.369 -3.863 1.00 0.00 C ATOM 13 C VAL A 2 -5.127 -0.118 -2.630 1.00 0.00 C ATOM 14 O VAL A 2 -4.912 0.876 -1.936 1.00 0.00 O ATOM 15 CB VAL A 2 -3.880 -1.831 -3.986 1.00 0.00 C ATOM 16 CG1 VAL A 2 -3.229 -2.034 -5.371 1.00 0.00 C ATOM 17 CG2 VAL A 2 -2.917 -2.227 -2.847 1.00 0.00 C ATOM 0 H VAL A 2 -2.721 0.421 -2.797 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.832 -0.200 -4.799 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.753 -2.477 -3.897 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.921 -3.074 -5.479 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.948 -1.785 -6.151 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.357 -1.386 -5.462 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.633 -3.273 -2.958 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.025 -1.602 -2.891 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.412 -2.085 -1.886 1.00 0.00 H new ATOM 27 N TRP A 3 -6.109 -0.996 -2.326 1.00 0.00 N ATOM 28 CA TRP A 3 -6.869 -0.875 -1.113 1.00 0.00 C ATOM 29 C TRP A 3 -7.020 -2.256 -0.554 1.00 0.00 C ATOM 30 O TRP A 3 -7.070 -3.240 -1.291 1.00 0.00 O ATOM 31 CB TRP A 3 -8.245 -0.195 -1.318 1.00 0.00 C ATOM 32 CG TRP A 3 -8.913 0.240 -0.029 1.00 0.00 C ATOM 33 CD1 TRP A 3 -10.027 -0.270 0.572 1.00 0.00 C ATOM 34 CD2 TRP A 3 -8.397 1.253 0.856 1.00 0.00 C ATOM 35 NE1 TRP A 3 -10.255 0.364 1.773 1.00 0.00 N ATOM 36 CE2 TRP A 3 -9.261 1.302 1.970 1.00 0.00 C ATOM 37 CE3 TRP A 3 -7.282 2.085 0.770 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -9.023 2.186 3.019 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -7.039 2.970 1.830 1.00 0.00 C ATOM 40 CH2 TRP A 3 -7.899 3.020 2.938 1.00 0.00 C ATOM 0 H TRP A 3 -6.375 -1.784 -2.916 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.339 -0.222 -0.419 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -8.117 0.676 -1.961 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.906 -0.885 -1.843 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -10.642 -1.058 0.164 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -11.028 0.173 2.410 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.625 2.049 -0.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.685 2.228 3.871 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.179 3.622 1.793 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.692 3.712 3.741 1.00 0.00 H new ATOM 51 N GLY A 4 -7.063 -2.341 0.796 1.00 0.00 N ATOM 52 CA GLY A 4 -7.171 -3.576 1.527 1.00 0.00 C ATOM 53 C GLY A 4 -5.800 -4.144 1.716 1.00 0.00 C ATOM 54 O GLY A 4 -5.575 -5.326 1.462 1.00 0.00 O ATOM 0 H GLY A 4 -7.021 -1.520 1.400 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.645 -3.403 2.493 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.801 -4.282 0.985 1.00 0.00 H new ATOM 58 N GLY A 5 -4.850 -3.292 2.166 1.00 0.00 N ATOM 59 CA GLY A 5 -3.469 -3.662 2.328 1.00 0.00 C ATOM 60 C GLY A 5 -3.029 -3.295 3.705 1.00 0.00 C ATOM 61 O GLY A 5 -3.707 -2.565 4.426 1.00 0.00 O ATOM 0 H GLY A 5 -5.046 -2.325 2.423 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.344 -4.732 2.165 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.853 -3.153 1.587 1.00 0.00 H new ATOM 65 N ASP A 6 -1.849 -3.830 4.088 1.00 0.00 N ATOM 66 CA ASP A 6 -1.285 -3.715 5.406 1.00 0.00 C ATOM 67 C ASP A 6 -0.386 -2.505 5.455 1.00 0.00 C ATOM 68 O ASP A 6 -0.361 -1.795 6.460 1.00 0.00 O ATOM 69 CB ASP A 6 -0.464 -4.991 5.751 1.00 0.00 C ATOM 70 CG ASP A 6 -0.004 -5.013 7.213 1.00 0.00 C ATOM 71 OD1 ASP A 6 -0.887 -5.004 8.112 1.00 0.00 O ATOM 72 OD2 ASP A 6 1.233 -5.040 7.444 1.00 0.00 O ATOM 0 H ASP A 6 -1.261 -4.367 3.450 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.089 -3.608 6.134 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.070 -5.875 5.550 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.407 -5.047 5.098 1.00 0.00 H new ATOM 77 N CYS A 7 0.383 -2.262 4.367 1.00 0.00 N ATOM 78 CA CYS A 7 1.448 -1.287 4.350 1.00 0.00 C ATOM 79 C CYS A 7 0.996 -0.143 3.483 1.00 0.00 C ATOM 80 O CYS A 7 -0.180 0.209 3.509 1.00 0.00 O ATOM 81 CB CYS A 7 2.823 -1.885 3.939 1.00 0.00 C ATOM 82 SG CYS A 7 2.830 -2.809 2.369 1.00 0.00 S ATOM 0 H CYS A 7 0.264 -2.752 3.480 1.00 0.00 H new ATOM 0 HA CYS A 7 1.635 -0.922 5.360 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.547 -1.073 3.868 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.165 -2.548 4.734 1.00 0.00 H new ATOM 0 HG CYS A 7 1.611 -3.121 2.044 1.00 0.00 H new ATOM 87 N THR A 8 1.927 0.502 2.738 1.00 0.00 N ATOM 88 CA THR A 8 1.657 1.729 2.021 1.00 0.00 C ATOM 89 C THR A 8 2.392 1.618 0.713 1.00 0.00 C ATOM 90 O THR A 8 3.503 1.090 0.679 1.00 0.00 O ATOM 91 CB THR A 8 2.137 2.959 2.788 1.00 0.00 C ATOM 92 OG1 THR A 8 1.604 2.962 4.108 1.00 0.00 O ATOM 93 CG2 THR A 8 1.728 4.276 2.100 1.00 0.00 C ATOM 0 H THR A 8 2.884 0.167 2.630 1.00 0.00 H new ATOM 0 HA THR A 8 0.583 1.855 1.882 1.00 0.00 H new ATOM 0 HB THR A 8 3.225 2.901 2.812 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.922 3.755 4.587 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.093 5.120 2.685 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.160 4.313 1.100 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.642 4.327 2.028 1.00 0.00 H new ATOM 101 N ASP A 9 1.795 2.135 -0.400 1.00 0.00 N ATOM 102 CA ASP A 9 2.509 2.351 -1.644 1.00 0.00 C ATOM 103 C ASP A 9 3.088 3.742 -1.515 1.00 0.00 C ATOM 104 O ASP A 9 4.098 3.932 -0.838 1.00 0.00 O ATOM 105 CB ASP A 9 1.695 2.112 -2.975 1.00 0.00 C ATOM 106 CG ASP A 9 0.273 2.632 -3.018 1.00 0.00 C ATOM 107 OD1 ASP A 9 -0.099 3.569 -2.315 1.00 0.00 O ATOM 0 H ASP A 9 0.812 2.404 -0.436 1.00 0.00 H new ATOM 0 HA ASP A 9 3.278 1.589 -1.767 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.247 2.570 -3.796 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.669 1.039 -3.167 1.00 0.00 H new ATOM 112 N PHE A 10 2.417 4.744 -2.119 1.00 0.00 N ATOM 113 CA PHE A 10 2.669 6.150 -1.956 1.00 0.00 C ATOM 114 C PHE A 10 1.818 6.600 -0.807 1.00 0.00 C ATOM 115 O PHE A 10 0.739 6.057 -0.570 1.00 0.00 O ATOM 116 CB PHE A 10 2.238 6.975 -3.189 1.00 0.00 C ATOM 117 CG PHE A 10 3.065 6.580 -4.381 1.00 0.00 C ATOM 118 CD1 PHE A 10 4.390 7.032 -4.508 1.00 0.00 C ATOM 119 CD2 PHE A 10 2.534 5.740 -5.376 1.00 0.00 C ATOM 120 CE1 PHE A 10 5.170 6.651 -5.608 1.00 0.00 C ATOM 121 CE2 PHE A 10 3.311 5.357 -6.475 1.00 0.00 C ATOM 122 CZ PHE A 10 4.630 5.814 -6.592 1.00 0.00 C ATOM 0 H PHE A 10 1.648 4.561 -2.764 1.00 0.00 H new ATOM 0 HA PHE A 10 3.738 6.300 -1.804 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.181 6.809 -3.397 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.360 8.039 -2.987 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.810 7.678 -3.752 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.517 5.387 -5.291 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.187 7.003 -5.697 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.894 4.710 -7.232 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.230 5.521 -7.441 1.00 0.00 H new ATOM 132 N LEU A 11 2.300 7.619 -0.061 1.00 0.00 N ATOM 133 CA LEU A 11 1.628 8.132 1.109 1.00 0.00 C ATOM 134 C LEU A 11 0.611 9.126 0.626 1.00 0.00 C ATOM 135 O LEU A 11 0.938 10.051 -0.116 1.00 0.00 O ATOM 136 CB LEU A 11 2.565 8.846 2.117 1.00 0.00 C ATOM 137 CG LEU A 11 3.450 7.912 2.987 1.00 0.00 C ATOM 138 CD1 LEU A 11 4.520 7.127 2.200 1.00 0.00 C ATOM 139 CD2 LEU A 11 4.108 8.710 4.129 1.00 0.00 C ATOM 0 H LEU A 11 3.175 8.099 -0.273 1.00 0.00 H new ATOM 0 HA LEU A 11 1.194 7.285 1.641 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.216 9.523 1.564 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.956 9.461 2.780 1.00 0.00 H new ATOM 0 HG LEU A 11 2.772 7.161 3.392 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.091 6.501 2.886 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.034 6.498 1.454 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.192 7.826 1.703 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.725 8.043 4.731 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.731 9.500 3.709 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.334 9.153 4.756 1.00 0.00 H new ATOM 151 N GLY A 12 -0.664 8.922 1.035 1.00 0.00 N ATOM 152 CA GLY A 12 -1.768 9.772 0.667 1.00 0.00 C ATOM 153 C GLY A 12 -2.638 9.079 -0.337 1.00 0.00 C ATOM 154 O GLY A 12 -3.835 9.354 -0.410 1.00 0.00 O ATOM 0 H GLY A 12 -0.934 8.145 1.638 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.352 10.027 1.552 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.394 10.708 0.252 1.00 0.00 H new ATOM 158 N CYS A 13 -2.050 8.167 -1.154 1.00 0.00 N ATOM 159 CA CYS A 13 -2.737 7.507 -2.237 1.00 0.00 C ATOM 160 C CYS A 13 -3.495 6.330 -1.681 1.00 0.00 C ATOM 161 O CYS A 13 -4.724 6.315 -1.711 1.00 0.00 O ATOM 162 CB CYS A 13 -1.760 7.072 -3.362 1.00 0.00 C ATOM 163 SG CYS A 13 -2.558 6.714 -4.969 1.00 0.00 S ATOM 0 H CYS A 13 -1.075 7.883 -1.058 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.435 8.207 -2.695 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.020 7.859 -3.506 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.221 6.184 -3.033 1.00 0.00 H new ATOM 168 N GLY A 14 -2.777 5.315 -1.148 1.00 0.00 N ATOM 169 CA GLY A 14 -3.444 4.163 -0.602 1.00 0.00 C ATOM 170 C GLY A 14 -2.438 3.285 0.064 1.00 0.00 C ATOM 171 O GLY A 14 -1.316 3.701 0.346 1.00 0.00 O ATOM 0 H GLY A 14 -1.759 5.290 -1.095 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.205 4.474 0.114 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.956 3.615 -1.393 1.00 0.00 H new ATOM 175 N THR A 15 -2.841 2.023 0.340 1.00 0.00 N ATOM 176 CA THR A 15 -2.081 1.018 0.993 1.00 0.00 C ATOM 177 C THR A 15 -1.340 0.223 -0.051 1.00 0.00 C ATOM 178 O THR A 15 -1.466 0.479 -1.246 1.00 0.00 O ATOM 179 CB THR A 15 -3.030 0.116 1.764 1.00 0.00 C ATOM 180 OG1 THR A 15 -4.121 -0.334 0.966 1.00 0.00 O ATOM 181 CG2 THR A 15 -3.576 0.879 2.990 1.00 0.00 C ATOM 0 H THR A 15 -3.771 1.693 0.082 1.00 0.00 H new ATOM 0 HA THR A 15 -1.365 1.461 1.685 1.00 0.00 H new ATOM 0 HB THR A 15 -2.466 -0.763 2.075 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.905 -0.479 1.536 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.257 0.235 3.546 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.747 1.172 3.635 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.109 1.769 2.657 1.00 0.00 H new ATOM 189 N ALA A 16 -0.553 -0.780 0.387 1.00 0.00 N ATOM 190 CA ALA A 16 0.025 -1.756 -0.494 1.00 0.00 C ATOM 191 C ALA A 16 -0.086 -3.055 0.230 1.00 0.00 C ATOM 192 O ALA A 16 -0.319 -3.087 1.437 1.00 0.00 O ATOM 193 CB ALA A 16 1.495 -1.488 -0.861 1.00 0.00 C ATOM 0 H ALA A 16 -0.313 -0.917 1.369 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.505 -1.737 -1.446 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.852 -2.272 -1.529 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.575 -0.522 -1.360 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.101 -1.480 0.045 1.00 0.00 H new