USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 100 hydrogens (10 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 3 ABA HN2 : A 3 ABA N : A 2 CYS C :(H bumps) USER MOD NoAdj-H: A 3 ABA HG2 : A 3 ABA CG : A 12 ABA CG :(H bumps) USER MOD NoAdj-H: A 3 ABA HG1 : A 3 ABA CG : A 12 ABA CG :(H bumps) USER MOD NoAdj-H: A 3 ABA H : A 3 ABA N : A 2 CYS C :(H bumps) USER MOD NoAdj-H: A 12 ABA HN2 : A 12 ABA N : A 11 ARG C :(H bumps) USER MOD NoAdj-H: A 12 ABA HG3 : A 12 ABA CG : A 3 ABA CG :(H bumps) USER MOD NoAdj-H: A 12 ABA HG1 : A 12 ABA CG : A 3 ABA CG :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -58:sc= 0.893 USER MOD Single : A 10 TYR OH : rot -77:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.740 5.332 5.662 1.00 0.00 N1+ ATOM 2 CA GLY A 1 0.730 5.111 4.187 1.00 0.00 C ATOM 3 C GLY A 1 0.945 3.631 3.893 1.00 0.00 C ATOM 4 O GLY A 1 2.062 3.199 3.617 1.00 0.00 O ATOM 0 H1 GLY A 1 0.593 6.342 5.863 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.022 4.777 6.101 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.656 5.031 6.052 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.219 5.442 3.765 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.513 5.704 3.714 1.00 0.00 H new ATOM 10 N CYS A 2 -0.130 2.856 3.952 1.00 0.00 N ATOM 11 CA CYS A 2 -0.035 1.425 3.691 1.00 0.00 C ATOM 12 C CYS A 2 0.360 1.178 2.239 1.00 0.00 C ATOM 13 O CYS A 2 1.069 0.221 1.930 1.00 0.00 O ATOM 14 CB CYS A 2 -1.387 0.763 3.960 1.00 0.00 C ATOM 15 SG CYS A 2 -2.427 0.903 2.480 1.00 0.00 S ATOM 0 H CYS A 2 -1.068 3.189 4.176 1.00 0.00 H new ATOM 0 HA CYS A 2 0.724 1.000 4.348 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.246 -0.286 4.222 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.876 1.240 4.809 1.00 0.00 H new HETATM 20 N ABA A 3 -0.098 2.054 1.353 1.00 0.00 N HETATM 21 CA ABA A 3 0.215 1.926 -0.064 1.00 0.00 C HETATM 22 C ABA A 3 1.722 1.916 -0.279 1.00 0.00 C HETATM 23 O ABA A 3 2.211 1.420 -1.295 1.00 0.00 O HETATM 24 CB ABA A 3 -0.394 3.089 -0.844 1.00 0.00 C HETATM 25 CG ABA A 3 -1.847 2.927 -0.933 1.00 0.00 C HETATM 0 HG3 ABA A 3 -2.273 2.907 0.070 1.00 0.00 H new HETATM 0 HB3 ABA A 3 0.037 3.132 -1.844 1.00 0.00 H new HETATM 0 HB2 ABA A 3 -0.155 4.032 -0.353 1.00 0.00 H new HETATM 0 HA ABA A 3 -0.205 0.986 -0.422 1.00 0.00 H new ATOM 31 N SER A 4 2.453 2.467 0.682 1.00 0.00 N ATOM 32 CA SER A 4 3.904 2.515 0.588 1.00 0.00 C ATOM 33 C SER A 4 4.485 1.109 0.665 1.00 0.00 C ATOM 34 O SER A 4 5.621 0.881 0.249 1.00 0.00 O ATOM 35 CB SER A 4 4.474 3.373 1.718 1.00 0.00 C ATOM 36 OG SER A 4 4.287 2.702 2.957 1.00 0.00 O ATOM 0 H SER A 4 2.067 2.884 1.529 1.00 0.00 H new ATOM 0 HA SER A 4 4.177 2.958 -0.370 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.534 3.560 1.549 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.979 4.344 1.739 1.00 0.00 H new ATOM 0 HG SER A 4 3.333 2.524 3.092 1.00 0.00 H new ATOM 42 N ASP A 5 3.697 0.169 1.201 1.00 0.00 N ATOM 43 CA ASP A 5 4.148 -1.211 1.329 1.00 0.00 C ATOM 44 C ASP A 5 3.220 -2.178 0.563 1.00 0.00 C ATOM 45 O ASP A 5 2.006 -1.962 0.500 1.00 0.00 O ATOM 46 CB ASP A 5 4.194 -1.597 2.805 1.00 0.00 C ATOM 47 CG ASP A 5 5.290 -0.811 3.517 1.00 0.00 C ATOM 48 OD1 ASP A 5 6.095 -0.203 2.830 1.00 0.00 O ATOM 49 OD2 ASP A 5 5.310 -0.830 4.736 1.00 0.00 O ATOM 0 H ASP A 5 2.754 0.342 1.548 1.00 0.00 H new ATOM 0 HA ASP A 5 5.145 -1.287 0.895 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.230 -1.396 3.272 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.380 -2.667 2.904 1.00 0.00 H new ATOM 54 N PRO A 6 3.765 -3.241 -0.006 1.00 0.00 N ATOM 55 CA PRO A 6 2.967 -4.248 -0.771 1.00 0.00 C ATOM 56 C PRO A 6 2.043 -5.055 0.128 1.00 0.00 C ATOM 57 O PRO A 6 1.131 -5.733 -0.345 1.00 0.00 O ATOM 58 CB PRO A 6 4.031 -5.154 -1.416 1.00 0.00 C ATOM 59 CG PRO A 6 5.244 -5.008 -0.566 1.00 0.00 C ATOM 60 CD PRO A 6 5.197 -3.604 0.023 1.00 0.00 C ATOM 0 HA PRO A 6 2.309 -3.773 -1.499 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.697 -6.191 -1.448 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.233 -4.852 -2.444 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.256 -5.759 0.224 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.150 -5.151 -1.156 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.591 -3.586 1.039 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.796 -2.907 -0.563 1.00 0.00 H new ATOM 68 N ARG A 7 2.291 -4.980 1.427 1.00 0.00 N ATOM 69 CA ARG A 7 1.482 -5.710 2.389 1.00 0.00 C ATOM 70 C ARG A 7 0.049 -5.188 2.381 1.00 0.00 C ATOM 71 O ARG A 7 -0.887 -5.925 2.691 1.00 0.00 O ATOM 72 CB ARG A 7 2.081 -5.558 3.793 1.00 0.00 C ATOM 73 CG ARG A 7 3.477 -6.198 3.841 1.00 0.00 C ATOM 74 CD ARG A 7 3.361 -7.701 4.125 1.00 0.00 C ATOM 75 NE ARG A 7 4.686 -8.308 4.183 1.00 0.00 N ATOM 76 CZ ARG A 7 4.833 -9.612 4.393 1.00 0.00 C ATOM 77 NH1 ARG A 7 3.782 -10.370 4.552 1.00 0.00 N ATOM 78 NH2 ARG A 7 6.027 -10.136 4.439 1.00 0.00 N ATOM 0 H ARG A 7 3.042 -4.424 1.837 1.00 0.00 H new ATOM 0 HA ARG A 7 1.474 -6.764 2.112 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.147 -4.502 4.057 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.430 -6.031 4.528 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.991 -6.038 2.893 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.078 -5.720 4.614 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.839 -7.861 5.068 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.767 -8.181 3.347 1.00 0.00 H new ATOM 0 HE ARG A 7 5.512 -7.723 4.061 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.848 -9.961 4.515 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.895 -11.371 4.713 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.849 -9.545 4.314 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.139 -11.137 4.600 1.00 0.00 H new ATOM 92 N CYS A 8 -0.115 -3.912 2.031 1.00 0.00 N ATOM 93 CA CYS A 8 -1.442 -3.306 1.995 1.00 0.00 C ATOM 94 C CYS A 8 -2.312 -3.970 0.931 1.00 0.00 C ATOM 95 O CYS A 8 -1.826 -4.333 -0.140 1.00 0.00 O ATOM 96 CB CYS A 8 -1.327 -1.814 1.692 1.00 0.00 C ATOM 97 SG CYS A 8 -2.917 -1.006 2.027 1.00 0.00 S ATOM 0 H CYS A 8 0.647 -3.285 1.771 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.907 -3.448 2.971 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.543 -1.367 2.304 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.043 -1.664 0.650 1.00 0.00 H new ATOM 102 N ARG A 9 -3.596 -4.135 1.235 1.00 0.00 N ATOM 103 CA ARG A 9 -4.517 -4.765 0.296 1.00 0.00 C ATOM 104 C ARG A 9 -4.613 -3.951 -0.992 1.00 0.00 C ATOM 105 O ARG A 9 -4.683 -4.516 -2.084 1.00 0.00 O ATOM 106 CB ARG A 9 -5.904 -4.886 0.930 1.00 0.00 C ATOM 107 CG ARG A 9 -5.864 -5.922 2.055 1.00 0.00 C ATOM 108 CD ARG A 9 -7.190 -5.900 2.817 1.00 0.00 C ATOM 109 NE ARG A 9 -7.339 -4.639 3.535 1.00 0.00 N ATOM 110 CZ ARG A 9 -8.441 -4.369 4.226 1.00 0.00 C ATOM 111 NH1 ARG A 9 -9.412 -5.238 4.273 1.00 0.00 N ATOM 112 NH2 ARG A 9 -8.551 -3.233 4.860 1.00 0.00 N ATOM 0 H ARG A 9 -4.019 -3.844 2.116 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.138 -5.758 0.055 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.221 -3.920 1.322 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.635 -5.180 0.177 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.686 -6.915 1.643 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.039 -5.706 2.734 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.019 -6.031 2.122 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.228 -6.733 3.519 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.585 -3.953 3.506 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.326 -6.126 3.779 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.258 -5.030 4.804 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.791 -2.553 4.825 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.397 -3.025 5.391 1.00 0.00 H new ATOM 126 N TYR A 10 -4.615 -2.627 -0.855 1.00 0.00 N ATOM 127 CA TYR A 10 -4.704 -1.743 -2.013 1.00 0.00 C ATOM 128 C TYR A 10 -3.399 -0.973 -2.199 1.00 0.00 C ATOM 129 O TYR A 10 -2.628 -0.806 -1.256 1.00 0.00 O ATOM 130 CB TYR A 10 -5.860 -0.758 -1.829 1.00 0.00 C ATOM 131 CG TYR A 10 -5.650 0.034 -0.561 1.00 0.00 C ATOM 132 CD1 TYR A 10 -4.930 1.234 -0.594 1.00 0.00 C ATOM 133 CD2 TYR A 10 -6.176 -0.433 0.649 1.00 0.00 C ATOM 134 CE1 TYR A 10 -4.736 1.968 0.583 1.00 0.00 C ATOM 135 CE2 TYR A 10 -5.983 0.300 1.826 1.00 0.00 C ATOM 136 CZ TYR A 10 -5.264 1.501 1.793 1.00 0.00 C ATOM 137 OH TYR A 10 -5.074 2.224 2.953 1.00 0.00 O ATOM 0 H TYR A 10 -4.556 -2.145 0.042 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.883 -2.351 -2.900 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.918 -0.086 -2.685 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.807 -1.296 -1.781 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.524 1.594 -1.528 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.731 -1.359 0.675 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.180 2.893 0.557 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.389 -0.061 2.760 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.161 2.083 3.280 1.00 0.00 H new ATOM 147 N ARG A 11 -3.162 -0.511 -3.426 1.00 0.00 N ATOM 148 CA ARG A 11 -1.943 0.236 -3.736 1.00 0.00 C ATOM 149 C ARG A 11 -2.262 1.701 -4.023 1.00 0.00 C ATOM 150 O ARG A 11 -3.351 2.030 -4.497 1.00 0.00 O ATOM 151 CB ARG A 11 -1.252 -0.384 -4.952 1.00 0.00 C ATOM 152 CG ARG A 11 -0.869 -1.831 -4.639 1.00 0.00 C ATOM 153 CD ARG A 11 -0.395 -2.522 -5.918 1.00 0.00 C ATOM 154 NE ARG A 11 -1.486 -2.598 -6.882 1.00 0.00 N ATOM 155 CZ ARG A 11 -1.293 -3.090 -8.102 1.00 0.00 C ATOM 156 NH1 ARG A 11 -0.111 -3.518 -8.453 1.00 0.00 N ATOM 157 NH2 ARG A 11 -2.285 -3.145 -8.949 1.00 0.00 N ATOM 0 H ARG A 11 -3.793 -0.639 -4.217 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.281 0.187 -2.872 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.915 -0.351 -5.816 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.363 0.191 -5.211 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.081 -1.855 -3.887 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.724 -2.362 -4.222 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.443 -1.973 -6.348 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.034 -3.524 -5.686 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.414 -2.268 -6.616 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.664 -3.475 -7.791 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.038 -3.896 -9.389 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.209 -2.810 -8.675 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.136 -3.523 -9.885 1.00 0.00 H new HETATM 171 N ABA A 12 -1.305 2.575 -3.726 1.00 0.00 N HETATM 172 CA ABA A 12 -1.486 4.001 -3.953 1.00 0.00 C HETATM 173 C ABA A 12 -0.185 4.641 -4.428 1.00 0.00 C HETATM 174 O ABA A 12 0.903 4.126 -4.168 1.00 0.00 O HETATM 175 CB ABA A 12 -1.945 4.674 -2.662 1.00 0.00 C HETATM 176 CG ABA A 12 -2.580 3.678 -1.790 1.00 0.00 C HETATM 0 HG2 ABA A 12 -3.441 3.244 -2.299 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -2.647 5.476 -2.887 1.00 0.00 H new HETATM 0 HB2 ABA A 12 -1.094 5.128 -2.154 1.00 0.00 H new HETATM 0 HA ABA A 12 -2.243 4.135 -4.726 1.00 0.00 H new HETATM 0 H ABA A 12 -0.395 2.144 -3.888 1.00 0.00 H new ATOM 182 N ARG A 13 -0.308 5.766 -5.125 1.00 0.00 N ATOM 183 CA ARG A 13 0.860 6.474 -5.636 1.00 0.00 C ATOM 184 C ARG A 13 0.544 7.954 -5.837 1.00 0.00 C ATOM 185 O ARG A 13 1.379 8.641 -6.403 1.00 0.00 O ATOM 186 CB ARG A 13 1.325 5.834 -6.959 1.00 0.00 C ATOM 187 CG ARG A 13 0.430 6.291 -8.124 1.00 0.00 C ATOM 188 CD ARG A 13 -1.029 5.978 -7.790 1.00 0.00 C ATOM 189 NE ARG A 13 -1.146 4.626 -7.256 1.00 0.00 N ATOM 190 CZ ARG A 13 -1.219 3.571 -8.059 1.00 0.00 C ATOM 191 NH1 ARG A 13 -1.190 3.733 -9.355 1.00 0.00 N ATOM 192 NH2 ARG A 13 -1.320 2.371 -7.554 1.00 0.00 N ATOM 193 OXT ARG A 13 -0.529 8.377 -5.438 1.00 0.00 O ATOM 0 H ARG A 13 -1.201 6.205 -5.348 1.00 0.00 H new ATOM 0 HA ARG A 13 1.666 6.396 -4.906 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.360 6.110 -7.159 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.295 4.748 -6.874 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.555 7.360 -8.296 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.722 5.784 -9.043 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.405 6.698 -7.063 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.644 6.078 -8.685 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.172 4.488 -6.246 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.111 4.670 -9.750 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.246 2.922 -9.972 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.343 2.244 -6.542 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.376 1.561 -8.171 1.00 0.00 H new TER 207 ARG A 13