USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 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+ -115:sc= 0.165 (180deg=0) USER MOD Single : A 4 SER OG : rot -27:sc= 0.166 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.590 7.891 3.341 1.00 0.00 N ATOM 2 CA GLY A 1 3.625 7.040 4.042 1.00 0.00 C ATOM 3 C GLY A 1 3.435 5.739 3.287 1.00 0.00 C ATOM 4 O GLY A 1 3.912 5.609 2.160 1.00 0.00 O ATOM 0 H1 GLY A 1 5.436 8.016 3.932 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.859 7.443 2.442 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.160 8.819 3.150 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.976 6.835 5.053 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.671 7.559 4.135 1.00 0.00 H new ATOM 10 N CYS A 2 2.683 4.806 3.880 1.00 0.00 N ATOM 11 CA CYS A 2 2.403 3.463 3.370 1.00 0.00 C ATOM 12 C CYS A 2 2.071 3.502 1.872 1.00 0.00 C ATOM 13 O CYS A 2 2.695 2.777 1.102 1.00 0.00 O ATOM 14 CB CYS A 2 1.262 2.842 4.204 1.00 0.00 C ATOM 15 SG CYS A 2 1.493 1.142 4.793 1.00 0.00 S ATOM 0 H CYS A 2 2.230 4.979 4.777 1.00 0.00 H new ATOM 0 HA CYS A 2 3.289 2.836 3.471 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.093 3.480 5.072 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.352 2.871 3.605 1.00 0.00 H new ATOM 20 N CYS A 3 1.196 4.426 1.452 1.00 0.00 N ATOM 21 CA CYS A 3 0.829 4.684 0.058 1.00 0.00 C ATOM 22 C CYS A 3 1.976 4.614 -0.960 1.00 0.00 C ATOM 23 O CYS A 3 1.733 4.292 -2.120 1.00 0.00 O ATOM 24 CB CYS A 3 0.255 6.102 -0.047 1.00 0.00 C ATOM 25 SG CYS A 3 -1.337 6.406 0.746 1.00 0.00 S ATOM 0 H CYS A 3 0.706 5.038 2.104 1.00 0.00 H new ATOM 0 HA CYS A 3 0.125 3.890 -0.191 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.982 6.794 0.379 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.159 6.351 -1.104 1.00 0.00 H new ATOM 30 N SER A 4 3.191 4.999 -0.575 1.00 0.00 N ATOM 31 CA SER A 4 4.333 5.188 -1.452 1.00 0.00 C ATOM 32 C SER A 4 5.199 3.918 -1.563 1.00 0.00 C ATOM 33 O SER A 4 6.194 3.938 -2.293 1.00 0.00 O ATOM 34 CB SER A 4 5.081 6.407 -0.885 1.00 0.00 C ATOM 35 OG SER A 4 6.268 6.772 -1.564 1.00 0.00 O ATOM 0 H SER A 4 3.411 5.195 0.402 1.00 0.00 H new ATOM 0 HA SER A 4 4.033 5.373 -2.483 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.404 7.261 -0.892 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.328 6.205 0.157 1.00 0.00 H new ATOM 0 HG SER A 4 6.655 5.981 -1.994 1.00 0.00 H new ATOM 41 N ASP A 5 4.884 2.821 -0.868 1.00 0.00 N ATOM 42 CA ASP A 5 5.770 1.656 -0.771 1.00 0.00 C ATOM 43 C ASP A 5 5.127 0.453 -1.476 1.00 0.00 C ATOM 44 O ASP A 5 3.924 0.251 -1.322 1.00 0.00 O ATOM 45 CB ASP A 5 6.014 1.345 0.709 1.00 0.00 C ATOM 46 CG ASP A 5 6.864 0.090 0.854 1.00 0.00 C ATOM 47 OD1 ASP A 5 6.319 -1.035 0.881 1.00 0.00 O ATOM 48 OD2 ASP A 5 8.108 0.220 0.910 1.00 0.00 O ATOM 0 H ASP A 5 4.008 2.715 -0.357 1.00 0.00 H new ATOM 0 HA ASP A 5 6.722 1.868 -1.257 1.00 0.00 H new ATOM 0 HB2 ASP A 5 6.514 2.188 1.187 1.00 0.00 H new ATOM 0 HB3 ASP A 5 5.061 1.208 1.220 1.00 0.00 H new ATOM 53 N PRO A 6 5.871 -0.396 -2.212 1.00 0.00 N ATOM 54 CA PRO A 6 5.278 -1.476 -2.999 1.00 0.00 C ATOM 55 C PRO A 6 4.649 -2.617 -2.186 1.00 0.00 C ATOM 56 O PRO A 6 4.100 -3.548 -2.781 1.00 0.00 O ATOM 57 CB PRO A 6 6.393 -1.974 -3.927 1.00 0.00 C ATOM 58 CG PRO A 6 7.659 -1.635 -3.150 1.00 0.00 C ATOM 59 CD PRO A 6 7.294 -0.299 -2.506 1.00 0.00 C ATOM 0 HA PRO A 6 4.421 -1.086 -3.548 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.311 -3.044 -4.119 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.367 -1.473 -4.895 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.895 -2.395 -2.405 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.527 -1.548 -3.804 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.873 -0.127 -1.599 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.502 0.533 -3.179 1.00 0.00 H new ATOM 67 N ARG A 7 4.704 -2.620 -0.851 1.00 0.00 N ATOM 68 CA ARG A 7 3.906 -3.495 0.003 1.00 0.00 C ATOM 69 C ARG A 7 2.629 -2.838 0.510 1.00 0.00 C ATOM 70 O ARG A 7 1.846 -3.504 1.185 1.00 0.00 O ATOM 71 CB ARG A 7 4.777 -3.962 1.184 1.00 0.00 C ATOM 72 CG ARG A 7 4.879 -5.481 1.289 1.00 0.00 C ATOM 73 CD ARG A 7 5.881 -6.127 0.318 1.00 0.00 C ATOM 74 NE ARG A 7 5.553 -5.838 -1.087 1.00 0.00 N ATOM 75 CZ ARG A 7 5.234 -6.702 -2.056 1.00 0.00 C ATOM 76 NH1 ARG A 7 5.311 -8.010 -1.869 1.00 0.00 N ATOM 77 NH2 ARG A 7 4.834 -6.220 -3.225 1.00 0.00 N ATOM 0 H ARG A 7 5.319 -1.999 -0.325 1.00 0.00 H new ATOM 0 HA ARG A 7 3.586 -4.345 -0.599 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.778 -3.543 1.078 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.363 -3.567 2.112 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.162 -5.743 2.309 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.893 -5.911 1.111 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.885 -5.763 0.538 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.892 -7.206 0.473 1.00 0.00 H new ATOM 0 HE ARG A 7 5.571 -4.854 -1.356 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.619 -8.379 -0.970 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.062 -8.649 -2.624 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.776 -5.212 -3.368 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.585 -6.858 -3.981 1.00 0.00 H new ATOM 91 N CYS A 8 2.430 -1.554 0.238 1.00 0.00 N ATOM 92 CA CYS A 8 1.367 -0.752 0.818 1.00 0.00 C ATOM 93 C CYS A 8 0.822 0.344 -0.099 1.00 0.00 C ATOM 94 O CYS A 8 0.192 1.291 0.367 1.00 0.00 O ATOM 95 CB CYS A 8 1.840 -0.210 2.166 1.00 0.00 C ATOM 96 SG CYS A 8 0.558 -0.031 3.425 1.00 0.00 S ATOM 0 H CYS A 8 3.020 -1.031 -0.409 1.00 0.00 H new ATOM 0 HA CYS A 8 0.506 -1.404 0.965 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.615 -0.872 2.553 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.304 0.763 2.004 1.00 0.00 H new ATOM 101 N ALA A 9 0.991 0.182 -1.406 1.00 0.00 N ATOM 102 CA ALA A 9 0.433 1.071 -2.419 1.00 0.00 C ATOM 103 C ALA A 9 -1.091 0.967 -2.518 1.00 0.00 C ATOM 104 O ALA A 9 -1.716 1.803 -3.174 1.00 0.00 O ATOM 105 CB ALA A 9 1.091 0.770 -3.770 1.00 0.00 C ATOM 0 H ALA A 9 1.532 -0.588 -1.800 1.00 0.00 H new ATOM 0 HA ALA A 9 0.649 2.098 -2.123 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.678 1.432 -4.531 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.166 0.931 -3.695 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.897 -0.267 -4.046 1.00 0.00 H new ATOM 111 N TRP A 10 -1.707 -0.041 -1.895 1.00 0.00 N ATOM 112 CA TRP A 10 -3.134 -0.224 -1.884 1.00 0.00 C ATOM 113 C TRP A 10 -3.836 1.020 -1.355 1.00 0.00 C ATOM 114 O TRP A 10 -3.332 1.720 -0.475 1.00 0.00 O ATOM 115 CB TRP A 10 -3.457 -1.458 -1.049 1.00 0.00 C ATOM 116 CG TRP A 10 -3.468 -1.322 0.445 1.00 0.00 C ATOM 117 CD1 TRP A 10 -2.415 -0.983 1.218 1.00 0.00 C ATOM 118 CD2 TRP A 10 -4.577 -1.521 1.368 1.00 0.00 C ATOM 119 NE1 TRP A 10 -2.774 -1.010 2.548 1.00 0.00 N ATOM 120 CE2 TRP A 10 -4.094 -1.364 2.702 1.00 0.00 C ATOM 121 CE3 TRP A 10 -5.941 -1.842 1.214 1.00 0.00 C ATOM 122 CZ2 TRP A 10 -4.909 -1.575 3.823 1.00 0.00 C ATOM 123 CZ3 TRP A 10 -6.774 -2.024 2.331 1.00 0.00 C ATOM 124 CH2 TRP A 10 -6.258 -1.913 3.634 1.00 0.00 C ATOM 0 H TRP A 10 -1.203 -0.761 -1.377 1.00 0.00 H new ATOM 0 HA TRP A 10 -3.499 -0.378 -2.899 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.438 -1.821 -1.357 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.735 -2.233 -1.307 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.433 -0.728 0.848 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.142 -0.795 3.319 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.353 -1.950 0.221 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.504 -1.479 4.819 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.820 -2.251 2.187 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.898 -2.087 4.487 1.00 0.00 H new ATOM 135 N ARG A 11 -5.003 1.306 -1.923 1.00 0.00 N ATOM 136 CA ARG A 11 -5.912 2.371 -1.507 1.00 0.00 C ATOM 137 C ARG A 11 -5.398 3.765 -1.893 1.00 0.00 C ATOM 138 O ARG A 11 -6.166 4.725 -1.803 1.00 0.00 O ATOM 139 CB ARG A 11 -6.315 2.193 -0.023 1.00 0.00 C ATOM 140 CG ARG A 11 -7.662 2.842 0.328 1.00 0.00 C ATOM 141 CD ARG A 11 -7.519 4.215 0.993 1.00 0.00 C ATOM 142 NE ARG A 11 -8.771 4.974 0.852 1.00 0.00 N ATOM 143 CZ ARG A 11 -8.889 6.300 0.744 1.00 0.00 C ATOM 144 NH1 ARG A 11 -7.844 7.099 0.915 1.00 0.00 N ATOM 145 NH2 ARG A 11 -10.072 6.827 0.467 1.00 0.00 N ATOM 0 H ARG A 11 -5.358 0.779 -2.721 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.841 2.286 -2.070 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.363 1.129 0.207 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.538 2.622 0.610 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.255 2.946 -0.581 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.214 2.179 0.994 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.274 4.094 2.048 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.697 4.766 0.536 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.636 4.433 0.835 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.930 6.703 1.133 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.955 8.109 0.828 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.883 6.221 0.338 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.173 7.839 0.382 1.00 0.00 H new ATOM 159 N CYS A 12 -4.156 3.911 -2.364 1.00 0.00 N ATOM 160 CA CYS A 12 -3.615 5.144 -2.915 1.00 0.00 C ATOM 161 C CYS A 12 -3.002 4.803 -4.263 1.00 0.00 C ATOM 162 O CYS A 12 -1.803 5.047 -4.507 1.00 0.00 O ATOM 163 CB CYS A 12 -2.685 5.851 -1.910 1.00 0.00 C ATOM 164 SG CYS A 12 -2.585 5.145 -0.237 1.00 0.00 S ATOM 0 H CYS A 12 -3.482 3.145 -2.370 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.389 5.891 -3.090 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.680 5.866 -2.332 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.009 6.888 -1.821 1.00 0.00 H new TER 169 CYS A 12