USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 79 hydrogens (2 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 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.965 -1.037 -0.742 1.00 0.00 N ATOM 2 CA GLY A 1 1.361 0.068 -0.017 1.00 0.00 C ATOM 3 C GLY A 1 1.948 1.406 -0.470 1.00 0.00 C ATOM 4 O GLY A 1 1.242 2.237 -1.038 1.00 0.00 O ATOM 0 H1 GLY A 1 1.550 -1.934 -0.417 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.787 -0.923 -1.760 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.990 -1.047 -0.568 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.283 0.067 -0.177 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.524 -0.062 1.053 1.00 0.00 H new ATOM 9 N CYS A 2 3.234 1.574 -0.200 1.00 0.00 N ATOM 10 CA CYS A 2 3.925 2.797 -0.571 1.00 0.00 C ATOM 11 C CYS A 2 4.286 2.712 -2.056 1.00 0.00 C ATOM 12 O CYS A 2 4.226 3.711 -2.770 1.00 0.00 O ATOM 13 CB CYS A 2 5.156 3.039 0.303 1.00 0.00 C ATOM 14 SG CYS A 2 5.810 4.748 0.250 1.00 0.00 S ATOM 0 H CYS A 2 3.816 0.882 0.272 1.00 0.00 H new ATOM 0 HA CYS A 2 3.270 3.653 -0.405 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.906 2.792 1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.945 2.353 -0.007 1.00 0.00 H new ATOM 19 N CYS A 3 4.652 1.510 -2.475 1.00 0.00 N ATOM 20 CA CYS A 3 5.023 1.282 -3.862 1.00 0.00 C ATOM 21 C CYS A 3 3.756 1.357 -4.716 1.00 0.00 C ATOM 22 O CYS A 3 3.825 1.291 -5.943 1.00 0.00 O ATOM 23 CB CYS A 3 5.753 -0.051 -4.040 1.00 0.00 C ATOM 24 SG CYS A 3 6.578 -0.262 -5.660 1.00 0.00 S ATOM 0 H CYS A 3 4.700 0.684 -1.879 1.00 0.00 H new ATOM 0 HA CYS A 3 5.724 2.051 -4.185 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.500 -0.149 -3.252 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.038 -0.862 -3.904 1.00 0.00 H new ATOM 29 N SER A 4 2.629 1.494 -4.035 1.00 0.00 N ATOM 30 CA SER A 4 1.348 1.579 -4.717 1.00 0.00 C ATOM 31 C SER A 4 1.137 2.993 -5.262 1.00 0.00 C ATOM 32 O SER A 4 0.577 3.168 -6.343 1.00 0.00 O ATOM 33 CB SER A 4 0.200 1.196 -3.780 1.00 0.00 C ATOM 34 OG SER A 4 -1.009 0.945 -4.494 1.00 0.00 O ATOM 0 H SER A 4 2.575 1.548 -3.018 1.00 0.00 H new ATOM 0 HA SER A 4 1.356 0.874 -5.548 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.477 0.308 -3.211 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.036 1.998 -3.060 1.00 0.00 H new ATOM 0 HG SER A 4 -1.718 0.702 -3.862 1.00 0.00 H new ATOM 40 N ASP A 5 1.598 3.965 -4.489 1.00 0.00 N ATOM 41 CA ASP A 5 1.469 5.359 -4.882 1.00 0.00 C ATOM 42 C ASP A 5 2.650 5.746 -5.773 1.00 0.00 C ATOM 43 O ASP A 5 3.763 5.259 -5.580 1.00 0.00 O ATOM 44 CB ASP A 5 1.478 6.278 -3.659 1.00 0.00 C ATOM 45 CG ASP A 5 0.166 6.323 -2.874 1.00 0.00 C ATOM 46 OD1 ASP A 5 -0.113 5.443 -2.046 1.00 0.00 O ATOM 47 OD2 ASP A 5 -0.597 7.327 -3.143 1.00 0.00 O ATOM 0 H ASP A 5 2.061 3.816 -3.593 1.00 0.00 H new ATOM 0 HA ASP A 5 0.524 5.473 -5.413 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.275 5.957 -2.988 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.724 7.289 -3.985 1.00 0.00 H new ATOM 52 N PRO A 6 2.360 6.640 -6.756 1.00 0.00 N ATOM 53 CA PRO A 6 3.386 7.097 -7.678 1.00 0.00 C ATOM 54 C PRO A 6 4.327 8.095 -7.000 1.00 0.00 C ATOM 55 O PRO A 6 5.478 8.244 -7.407 1.00 0.00 O ATOM 56 CB PRO A 6 2.623 7.700 -8.847 1.00 0.00 C ATOM 57 CG PRO A 6 1.221 7.978 -8.330 1.00 0.00 C ATOM 58 CD PRO A 6 1.054 7.237 -7.014 1.00 0.00 C ATOM 0 HA PRO A 6 4.037 6.291 -8.017 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.100 8.616 -9.194 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.598 7.013 -9.693 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.072 9.048 -8.187 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.475 7.646 -9.052 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.763 7.915 -6.212 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.277 6.475 -7.084 1.00 0.00 H new ATOM 66 N ARG A 7 3.803 8.753 -5.977 1.00 0.00 N ATOM 67 CA ARG A 7 4.582 9.732 -5.238 1.00 0.00 C ATOM 68 C ARG A 7 5.642 9.033 -4.385 1.00 0.00 C ATOM 69 O ARG A 7 6.524 9.684 -3.827 1.00 0.00 O ATOM 70 CB ARG A 7 3.686 10.579 -4.332 1.00 0.00 C ATOM 71 CG ARG A 7 4.269 11.980 -4.139 1.00 0.00 C ATOM 72 CD ARG A 7 3.877 12.901 -5.297 1.00 0.00 C ATOM 73 NE ARG A 7 2.423 13.169 -5.261 1.00 0.00 N ATOM 74 CZ ARG A 7 1.836 14.043 -4.415 1.00 0.00 C ATOM 75 NH1 ARG A 7 2.577 14.751 -3.537 1.00 0.00 N ATOM 76 NH2 ARG A 7 0.525 14.194 -4.460 1.00 0.00 N ATOM 0 H ARG A 7 2.848 8.627 -5.642 1.00 0.00 H new ATOM 0 HA ARG A 7 5.067 10.385 -5.963 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.689 10.653 -4.767 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.576 10.090 -3.364 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.912 12.400 -3.199 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.355 11.920 -4.069 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.430 13.838 -5.230 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.147 12.439 -6.247 1.00 0.00 H new ATOM 0 HE ARG A 7 1.827 12.663 -5.915 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.589 14.628 -3.508 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.125 15.409 -2.902 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.028 13.655 -5.126 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.065 14.850 -3.828 1.00 0.00 H new ATOM 90 N CYS A 8 5.522 7.715 -4.311 1.00 0.00 N ATOM 91 CA CYS A 8 6.458 6.921 -3.535 1.00 0.00 C ATOM 92 C CYS A 8 7.149 5.935 -4.480 1.00 0.00 C ATOM 93 O CYS A 8 8.365 5.760 -4.420 1.00 0.00 O ATOM 94 CB CYS A 8 5.769 6.207 -2.371 1.00 0.00 C ATOM 95 SG CYS A 8 6.754 4.877 -1.592 1.00 0.00 S ATOM 0 H CYS A 8 4.790 7.178 -4.776 1.00 0.00 H new ATOM 0 HA CYS A 8 7.204 7.575 -3.082 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.516 6.945 -1.610 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.831 5.783 -2.728 1.00 0.00 H new ATOM 100 N ALA A 9 6.343 5.315 -5.330 1.00 0.00 N ATOM 101 CA ALA A 9 6.860 4.351 -6.285 1.00 0.00 C ATOM 102 C ALA A 9 7.948 5.013 -7.133 1.00 0.00 C ATOM 103 O ALA A 9 8.774 4.329 -7.734 1.00 0.00 O ATOM 104 CB ALA A 9 5.710 3.807 -7.135 1.00 0.00 C ATOM 0 H ALA A 9 5.335 5.462 -5.377 1.00 0.00 H new ATOM 0 HA ALA A 9 7.313 3.505 -5.769 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.098 3.083 -7.852 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.978 3.321 -6.489 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.233 4.628 -7.670 1.00 0.00 H new ATOM 110 N TRP A 10 7.913 6.337 -7.154 1.00 0.00 N ATOM 111 CA TRP A 10 8.886 7.100 -7.917 1.00 0.00 C ATOM 112 C TRP A 10 10.280 6.577 -7.563 1.00 0.00 C ATOM 113 O TRP A 10 11.204 6.668 -8.370 1.00 0.00 O ATOM 114 CB TRP A 10 8.728 8.600 -7.665 1.00 0.00 C ATOM 115 CG TRP A 10 8.107 9.367 -8.834 1.00 0.00 C ATOM 116 CD1 TRP A 10 7.044 10.184 -8.813 1.00 0.00 C ATOM 117 CD2 TRP A 10 8.554 9.353 -10.206 1.00 0.00 C ATOM 118 NE1 TRP A 10 6.776 10.697 -10.065 1.00 0.00 N ATOM 119 CE2 TRP A 10 7.723 10.175 -10.940 1.00 0.00 C ATOM 120 CE3 TRP A 10 9.625 8.669 -10.807 1.00 0.00 C ATOM 121 CZ2 TRP A 10 7.876 10.390 -12.315 1.00 0.00 C ATOM 122 CZ3 TRP A 10 9.765 8.894 -12.181 1.00 0.00 C ATOM 123 CH2 TRP A 10 8.938 9.719 -12.935 1.00 0.00 C ATOM 0 H TRP A 10 7.226 6.901 -6.655 1.00 0.00 H new ATOM 0 HA TRP A 10 8.726 6.968 -8.987 1.00 0.00 H new ATOM 0 HB2 TRP A 10 8.110 8.746 -6.779 1.00 0.00 H new ATOM 0 HB3 TRP A 10 9.707 9.026 -7.444 1.00 0.00 H new ATOM 0 HD1 TRP A 10 6.470 10.412 -7.927 1.00 0.00 H new ATOM 0 HE1 TRP A 10 6.022 11.341 -10.305 1.00 0.00 H new ATOM 0 HE3 TRP A 10 10.287 8.021 -10.252 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 7.212 11.038 -12.868 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 10.573 8.391 -12.692 1.00 0.00 H new ATOM 0 HH2 TRP A 10 9.113 9.842 -13.994 1.00 0.00 H new ATOM 134 N ARG A 11 10.387 6.043 -6.355 1.00 0.00 N ATOM 135 CA ARG A 11 11.652 5.507 -5.884 1.00 0.00 C ATOM 136 C ARG A 11 11.424 4.196 -5.127 1.00 0.00 C ATOM 137 O ARG A 11 11.960 4.003 -4.037 1.00 0.00 O ATOM 138 CB ARG A 11 12.364 6.501 -4.965 1.00 0.00 C ATOM 139 CG ARG A 11 11.413 7.032 -3.891 1.00 0.00 C ATOM 140 CD ARG A 11 12.167 7.874 -2.858 1.00 0.00 C ATOM 141 NE ARG A 11 11.221 8.410 -1.854 1.00 0.00 N ATOM 142 CZ ARG A 11 11.586 9.184 -0.810 1.00 0.00 C ATOM 143 NH1 ARG A 11 12.880 9.521 -0.625 1.00 0.00 N ATOM 144 NH2 ARG A 11 10.657 9.606 0.028 1.00 0.00 N ATOM 0 H ARG A 11 9.618 5.970 -5.689 1.00 0.00 H new ATOM 0 HA ARG A 11 12.279 5.323 -6.756 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.219 6.017 -4.492 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.754 7.331 -5.554 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.633 7.634 -4.357 1.00 0.00 H new ATOM 0 HG3 ARG A 11 10.918 6.198 -3.394 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.927 7.266 -2.366 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.687 8.694 -3.354 1.00 0.00 H new ATOM 0 HE ARG A 11 10.233 8.180 -1.957 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.591 9.190 -1.277 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.146 10.106 0.167 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.682 9.346 -0.119 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.915 10.192 0.822 1.00 0.00 H new ATOM 158 N CYS A 12 10.628 3.330 -5.735 1.00 0.00 N ATOM 159 CA CYS A 12 10.322 2.044 -5.132 1.00 0.00 C ATOM 160 C CYS A 12 11.631 1.272 -4.956 1.00 0.00 C ATOM 161 O CYS A 12 12.539 1.387 -5.778 1.00 0.00 O ATOM 162 CB CYS A 12 9.305 1.258 -5.961 1.00 0.00 C ATOM 163 SG CYS A 12 8.573 -0.188 -5.110 1.00 0.00 S ATOM 0 H CYS A 12 10.185 3.493 -6.639 1.00 0.00 H new ATOM 0 HA CYS A 12 9.858 2.198 -4.158 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.501 1.932 -6.258 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.789 0.916 -6.876 1.00 0.00 H new HETATM 168 N NH2 A 13 11.687 0.524 -3.907 1.00 0.00 N TER 171 NH2 A 13