USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 82 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 SER N :NH3+ 141:sc= 0.0978 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.222 3.280 -7.233 1.00 0.00 N ATOM 2 CA SER A 1 -0.019 3.174 -6.458 1.00 0.00 C ATOM 3 C SER A 1 0.177 2.302 -5.233 1.00 0.00 C ATOM 4 O SER A 1 0.985 1.404 -5.301 1.00 0.00 O ATOM 5 CB SER A 1 -1.131 2.619 -7.348 1.00 0.00 C ATOM 6 OG SER A 1 -2.411 2.704 -6.745 1.00 0.00 O ATOM 0 H1 SER A 1 1.000 3.256 -8.249 1.00 0.00 H new ATOM 0 H2 SER A 1 1.699 4.175 -7.004 1.00 0.00 H new ATOM 0 H3 SER A 1 1.848 2.484 -6.997 1.00 0.00 H new ATOM 0 HA SER A 1 -0.303 4.167 -6.111 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.142 3.165 -8.291 1.00 0.00 H new ATOM 0 HB3 SER A 1 -0.915 1.577 -7.585 1.00 0.00 H new ATOM 0 HG SER A 1 -3.085 2.338 -7.355 1.00 0.00 H new ATOM 14 N THR A 2 -0.506 2.570 -4.124 1.00 0.00 N ATOM 15 CA THR A 2 -0.346 1.819 -2.872 1.00 0.00 C ATOM 16 C THR A 2 -1.577 0.916 -2.710 1.00 0.00 C ATOM 17 O THR A 2 -2.588 1.120 -3.361 1.00 0.00 O ATOM 18 CB THR A 2 -0.176 2.762 -1.700 1.00 0.00 C ATOM 19 OG1 THR A 2 -1.286 3.641 -1.683 1.00 0.00 O ATOM 20 CG2 THR A 2 1.066 3.591 -1.821 1.00 0.00 C ATOM 0 H THR A 2 -1.194 3.321 -4.063 1.00 0.00 H new ATOM 0 HA THR A 2 0.553 1.204 -2.903 1.00 0.00 H new ATOM 0 HB THR A 2 -0.103 2.167 -0.790 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.200 4.262 -0.930 1.00 0.00 H new ATOM 0 HG21 THR A 2 1.147 4.253 -0.959 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.937 2.937 -1.860 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.018 4.187 -2.732 1.00 0.00 H new ATOM 28 N CYS A 3 -1.452 -0.112 -1.863 1.00 0.00 N ATOM 29 CA CYS A 3 -2.485 -1.133 -1.724 1.00 0.00 C ATOM 30 C CYS A 3 -2.804 -1.495 -0.271 1.00 0.00 C ATOM 31 O CYS A 3 -3.928 -1.839 0.070 1.00 0.00 O ATOM 32 CB CYS A 3 -2.037 -2.407 -2.449 1.00 0.00 C ATOM 33 SG CYS A 3 -1.486 -2.139 -4.161 1.00 0.00 S ATOM 0 H CYS A 3 -0.640 -0.255 -1.263 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.391 -0.712 -2.160 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.224 -2.865 -1.886 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.863 -3.119 -2.453 1.00 0.00 H new ATOM 38 N CYS A 4 -1.813 -1.402 0.608 1.00 0.00 N ATOM 39 CA CYS A 4 -2.021 -1.708 2.014 1.00 0.00 C ATOM 40 C CYS A 4 -1.099 -0.848 2.906 1.00 0.00 C ATOM 41 O CYS A 4 -0.078 -0.327 2.455 1.00 0.00 O ATOM 42 CB CYS A 4 -1.784 -3.176 2.271 1.00 0.00 C ATOM 43 SG CYS A 4 -0.072 -3.720 2.081 1.00 0.00 S ATOM 0 H CYS A 4 -0.862 -1.118 0.371 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.055 -1.471 2.267 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.113 -3.410 3.284 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.410 -3.754 1.591 1.00 0.00 H new ATOM 48 N GLY A 5 -1.461 -0.687 4.176 1.00 0.00 N ATOM 49 CA GLY A 5 -0.657 0.137 5.063 1.00 0.00 C ATOM 50 C GLY A 5 -0.556 1.584 4.628 1.00 0.00 C ATOM 51 O GLY A 5 0.410 2.246 4.989 1.00 0.00 O ATOM 0 H GLY A 5 -2.287 -1.107 4.603 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.083 0.098 6.066 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.346 -0.285 5.126 1.00 0.00 H new ATOM 55 N TYR A 6 -1.534 2.024 3.852 1.00 0.00 N ATOM 56 CA TYR A 6 -1.668 3.371 3.252 1.00 0.00 C ATOM 57 C TYR A 6 -0.471 3.928 2.399 1.00 0.00 C ATOM 58 O TYR A 6 -0.687 4.819 1.572 1.00 0.00 O ATOM 59 CB TYR A 6 -2.133 4.404 4.299 1.00 0.00 C ATOM 60 CG TYR A 6 -1.078 4.901 5.253 1.00 0.00 C ATOM 61 CD1 TYR A 6 -0.980 4.342 6.537 1.00 0.00 C ATOM 62 CD2 TYR A 6 -0.215 5.926 4.902 1.00 0.00 C ATOM 63 CE1 TYR A 6 -0.018 4.796 7.434 1.00 0.00 C ATOM 64 CE2 TYR A 6 0.755 6.365 5.795 1.00 0.00 C ATOM 65 CZ TYR A 6 0.858 5.800 7.051 1.00 0.00 C ATOM 66 OH TYR A 6 1.815 6.220 7.918 1.00 0.00 O ATOM 0 H TYR A 6 -2.316 1.419 3.599 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.437 3.211 2.496 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.551 5.262 3.772 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -2.942 3.962 4.881 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -1.657 3.553 6.831 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.296 6.387 3.929 1.00 0.00 H new ATOM 0 HE1 TYR A 6 0.046 4.368 8.424 1.00 0.00 H new ATOM 0 HE2 TYR A 6 1.433 7.154 5.505 1.00 0.00 H new ATOM 0 HH TYR A 6 2.348 6.927 7.499 1.00 0.00 H new ATOM 76 N ARG A 7 0.750 3.401 2.583 1.00 0.00 N ATOM 77 CA ARG A 7 1.935 3.866 1.835 1.00 0.00 C ATOM 78 C ARG A 7 2.765 2.752 1.183 1.00 0.00 C ATOM 79 O ARG A 7 3.891 2.968 0.788 1.00 0.00 O ATOM 80 CB ARG A 7 2.838 4.744 2.734 1.00 0.00 C ATOM 81 CG ARG A 7 3.052 4.218 4.143 1.00 0.00 C ATOM 82 CD ARG A 7 3.634 2.810 4.220 1.00 0.00 C ATOM 83 NE ARG A 7 3.982 2.451 5.601 1.00 0.00 N ATOM 84 CZ ARG A 7 4.085 1.221 6.101 1.00 0.00 C ATOM 85 NH1 ARG A 7 4.445 1.102 7.338 1.00 0.00 N ATOM 86 NH2 ARG A 7 3.832 0.156 5.377 1.00 0.00 N ATOM 0 H ARG A 7 0.945 2.650 3.245 1.00 0.00 H new ATOM 0 HA ARG A 7 1.534 4.455 1.010 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.810 4.852 2.252 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.402 5.741 2.797 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.717 4.900 4.673 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.097 4.230 4.669 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.912 2.094 3.827 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.522 2.746 3.591 1.00 0.00 H new ATOM 0 HE ARG A 7 4.163 3.223 6.243 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.639 1.934 7.895 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.535 0.176 7.756 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.548 0.257 4.403 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.920 -0.773 5.789 1.00 0.00 H new ATOM 100 N MET A 8 2.196 1.570 1.036 1.00 0.00 N ATOM 101 CA MET A 8 2.940 0.437 0.476 1.00 0.00 C ATOM 102 C MET A 8 2.042 -0.417 -0.382 1.00 0.00 C ATOM 103 O MET A 8 0.840 -0.406 -0.184 1.00 0.00 O ATOM 104 CB MET A 8 3.540 -0.370 1.639 1.00 0.00 C ATOM 105 CG MET A 8 4.526 -1.456 1.280 1.00 0.00 C ATOM 106 SD MET A 8 5.930 -0.785 0.346 1.00 0.00 S ATOM 107 CE MET A 8 6.859 0.393 1.545 1.00 0.00 C ATOM 0 H MET A 8 1.231 1.362 1.291 1.00 0.00 H new ATOM 0 HA MET A 8 3.744 0.797 -0.166 1.00 0.00 H new ATOM 0 HB2 MET A 8 4.034 0.327 2.316 1.00 0.00 H new ATOM 0 HB3 MET A 8 2.720 -0.826 2.194 1.00 0.00 H new ATOM 0 HG2 MET A 8 4.887 -1.938 2.189 1.00 0.00 H new ATOM 0 HG3 MET A 8 4.026 -2.224 0.689 1.00 0.00 H new ATOM 0 HE1 MET A 8 7.718 0.828 1.035 1.00 0.00 H new ATOM 0 HE2 MET A 8 6.187 1.188 1.867 1.00 0.00 H new ATOM 0 HE3 MET A 8 7.200 -0.168 2.415 1.00 0.00 H new ATOM 117 N CYS A 9 2.612 -1.140 -1.350 1.00 0.00 N ATOM 118 CA CYS A 9 1.818 -2.140 -2.076 1.00 0.00 C ATOM 119 C CYS A 9 2.569 -3.471 -2.128 1.00 0.00 C ATOM 120 O CYS A 9 1.953 -4.507 -1.836 1.00 0.00 O ATOM 121 CB CYS A 9 1.468 -1.707 -3.505 1.00 0.00 C ATOM 122 SG CYS A 9 0.351 -2.937 -4.267 1.00 0.00 S ATOM 0 H CYS A 9 3.586 -1.059 -1.643 1.00 0.00 H new ATOM 0 HA CYS A 9 0.883 -2.248 -1.527 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.990 -0.727 -3.491 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.377 -1.610 -4.099 1.00 0.00 H new ATOM 127 N VAL A 10 3.829 -3.439 -2.481 1.00 0.00 N ATOM 128 CA VAL A 10 4.621 -4.663 -2.588 1.00 0.00 C ATOM 129 C VAL A 10 6.004 -4.488 -1.881 1.00 0.00 C ATOM 130 O VAL A 10 6.737 -3.541 -2.194 1.00 0.00 O ATOM 131 CB VAL A 10 4.889 -5.065 -4.106 1.00 0.00 C ATOM 132 CG1 VAL A 10 3.787 -5.930 -4.641 1.00 0.00 C ATOM 133 CG2 VAL A 10 5.016 -3.790 -5.028 1.00 0.00 C ATOM 0 H VAL A 10 4.339 -2.584 -2.702 1.00 0.00 H new ATOM 0 HA VAL A 10 4.043 -5.451 -2.105 1.00 0.00 H new ATOM 0 HB VAL A 10 5.829 -5.617 -4.120 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.998 -6.188 -5.679 1.00 0.00 H new ATOM 0 HG12 VAL A 10 3.719 -6.842 -4.047 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.842 -5.390 -4.586 1.00 0.00 H new ATOM 0 HG21 VAL A 10 5.199 -4.101 -6.056 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.092 -3.214 -4.982 1.00 0.00 H new ATOM 0 HG23 VAL A 10 5.846 -3.173 -4.683 1.00 0.00 H new ATOM 143 N PRO A 11 6.358 -5.391 -0.916 1.00 0.00 N ATOM 144 CA PRO A 11 5.582 -6.503 -0.350 1.00 0.00 C ATOM 145 C PRO A 11 4.493 -5.975 0.617 1.00 0.00 C ATOM 146 O PRO A 11 4.523 -4.799 1.026 1.00 0.00 O ATOM 147 CB PRO A 11 6.648 -7.286 0.411 1.00 0.00 C ATOM 148 CG PRO A 11 7.600 -6.226 0.888 1.00 0.00 C ATOM 149 CD PRO A 11 7.686 -5.263 -0.235 1.00 0.00 C ATOM 0 HA PRO A 11 5.052 -7.094 -1.097 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.218 -7.841 1.244 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.147 -8.011 -0.232 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.234 -5.745 1.795 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.577 -6.648 1.123 1.00 0.00 H new ATOM 0 HD2 PRO A 11 7.857 -4.247 0.121 1.00 0.00 H new ATOM 0 HD3 PRO A 11 8.507 -5.507 -0.909 1.00 0.00 H new ATOM 157 N CYS A 12 3.561 -6.824 1.033 1.00 0.00 N ATOM 158 CA CYS A 12 2.474 -6.392 1.906 1.00 0.00 C ATOM 159 C CYS A 12 2.277 -7.450 2.992 1.00 0.00 C ATOM 160 O CYS A 12 2.114 -8.626 2.676 1.00 0.00 O ATOM 161 CB CYS A 12 1.148 -6.283 1.157 1.00 0.00 C ATOM 162 SG CYS A 12 -0.205 -5.721 2.260 1.00 0.00 S ATOM 0 H CYS A 12 3.535 -7.812 0.782 1.00 0.00 H new ATOM 0 HA CYS A 12 2.743 -5.416 2.309 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.255 -5.585 0.326 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.891 -7.252 0.729 1.00 0.00 H new HETATM 167 N NH2 A 13 2.268 -7.075 4.260 1.00 0.00 N TER 170 NH2 A 13