USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.883 8.967 -4.008 1.00 0.00 N ATOM 2 CA GLY A 1 -2.961 8.461 -3.111 1.00 0.00 C ATOM 3 C GLY A 1 -2.923 6.932 -3.076 1.00 0.00 C ATOM 4 O GLY A 1 -3.296 6.271 -4.024 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.910 10.006 -4.031 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.958 8.652 -3.651 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.028 8.596 -4.969 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.829 8.861 -2.106 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.933 8.803 -3.465 1.00 0.00 H new ATOM 8 N CYS A 2 -2.470 6.366 -1.990 1.00 0.00 N ATOM 9 CA CYS A 2 -2.404 4.879 -1.895 1.00 0.00 C ATOM 10 C CYS A 2 -2.163 4.445 -0.445 1.00 0.00 C ATOM 11 O CYS A 2 -2.755 3.501 0.039 1.00 0.00 O ATOM 12 CB CYS A 2 -1.217 4.488 -2.771 1.00 0.00 C ATOM 13 SG CYS A 2 -1.785 3.446 -4.138 1.00 0.00 S ATOM 0 H CYS A 2 -2.143 6.869 -1.165 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.331 4.403 -2.216 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.730 5.382 -3.160 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.475 3.954 -2.178 1.00 0.00 H new ATOM 18 N CYS A 3 -1.291 5.126 0.250 1.00 0.00 N ATOM 19 CA CYS A 3 -1.006 4.751 1.665 1.00 0.00 C ATOM 20 C CYS A 3 -2.308 4.602 2.455 1.00 0.00 C ATOM 21 O CYS A 3 -2.375 3.872 3.424 1.00 0.00 O ATOM 22 CB CYS A 3 -0.169 5.907 2.217 1.00 0.00 C ATOM 23 SG CYS A 3 1.532 5.347 2.491 1.00 0.00 S ATOM 0 H CYS A 3 -0.764 5.926 -0.101 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.486 3.796 1.740 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.179 6.743 1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.599 6.267 3.151 1.00 0.00 H new ATOM 28 N SER A 4 -3.343 5.283 2.053 1.00 0.00 N ATOM 29 CA SER A 4 -4.635 5.171 2.788 1.00 0.00 C ATOM 30 C SER A 4 -5.495 4.053 2.192 1.00 0.00 C ATOM 31 O SER A 4 -6.705 4.068 2.293 1.00 0.00 O ATOM 32 CB SER A 4 -5.308 6.527 2.612 1.00 0.00 C ATOM 33 OG SER A 4 -5.883 6.930 3.848 1.00 0.00 O ATOM 0 H SER A 4 -3.352 5.911 1.249 1.00 0.00 H new ATOM 0 HA SER A 4 -4.491 4.924 3.840 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.580 7.266 2.278 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.077 6.467 1.842 1.00 0.00 H new ATOM 0 HG SER A 4 -6.315 7.803 3.739 1.00 0.00 H new ATOM 39 N ASP A 5 -4.881 3.083 1.570 1.00 0.00 N ATOM 40 CA ASP A 5 -5.667 1.967 0.970 1.00 0.00 C ATOM 41 C ASP A 5 -5.152 0.620 1.486 1.00 0.00 C ATOM 42 O ASP A 5 -4.026 0.504 1.927 1.00 0.00 O ATOM 43 CB ASP A 5 -5.438 2.086 -0.538 1.00 0.00 C ATOM 44 CG ASP A 5 -6.109 3.359 -1.056 1.00 0.00 C ATOM 45 OD1 ASP A 5 -7.307 3.322 -1.286 1.00 0.00 O ATOM 46 OD2 ASP A 5 -5.414 4.349 -1.212 1.00 0.00 O ATOM 0 H ASP A 5 -3.870 3.015 1.451 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.725 2.023 1.227 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.370 2.111 -0.754 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.846 1.214 -1.049 1.00 0.00 H new ATOM 51 N VAL A 6 -5.967 -0.398 1.434 1.00 0.00 N ATOM 52 CA VAL A 6 -5.519 -1.735 1.920 1.00 0.00 C ATOM 53 C VAL A 6 -4.591 -2.384 0.891 1.00 0.00 C ATOM 54 O VAL A 6 -3.573 -2.953 1.231 1.00 0.00 O ATOM 55 CB VAL A 6 -6.799 -2.553 2.081 1.00 0.00 C ATOM 56 CG1 VAL A 6 -6.473 -3.876 2.777 1.00 0.00 C ATOM 57 CG2 VAL A 6 -7.804 -1.769 2.927 1.00 0.00 C ATOM 0 H VAL A 6 -6.922 -0.363 1.077 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.962 -1.669 2.855 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.228 -2.752 1.099 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.386 -4.461 2.893 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.757 -4.436 2.176 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.044 -3.675 3.759 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.717 -2.353 3.042 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.375 -1.569 3.909 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.037 -0.825 2.434 1.00 0.00 H new ATOM 67 N ARG A 7 -4.933 -2.303 -0.367 1.00 0.00 N ATOM 68 CA ARG A 7 -4.065 -2.912 -1.414 1.00 0.00 C ATOM 69 C ARG A 7 -2.790 -2.080 -1.578 1.00 0.00 C ATOM 70 O ARG A 7 -1.768 -2.570 -2.014 1.00 0.00 O ATOM 71 CB ARG A 7 -4.902 -2.881 -2.694 1.00 0.00 C ATOM 72 CG ARG A 7 -5.121 -1.431 -3.129 1.00 0.00 C ATOM 73 CD ARG A 7 -6.619 -1.172 -3.308 1.00 0.00 C ATOM 74 NE ARG A 7 -6.728 -0.406 -4.582 1.00 0.00 N ATOM 75 CZ ARG A 7 -7.845 0.197 -4.891 1.00 0.00 C ATOM 76 NH1 ARG A 7 -8.868 0.141 -4.080 1.00 0.00 N ATOM 77 NH2 ARG A 7 -7.939 0.859 -6.011 1.00 0.00 N ATOM 0 H ARG A 7 -5.774 -1.842 -0.714 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.755 -3.926 -1.162 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.397 -3.436 -3.484 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.862 -3.369 -2.525 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.710 -0.750 -2.383 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.593 -1.237 -4.063 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.178 -2.106 -3.360 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.024 -0.605 -2.470 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.929 -0.353 -5.214 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.796 -0.375 -3.203 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.739 0.613 -4.324 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.141 0.905 -6.644 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.811 1.330 -6.253 1.00 0.00 H new ATOM 91 N CYS A 8 -2.846 -0.824 -1.223 1.00 0.00 N ATOM 92 CA CYS A 8 -1.642 0.044 -1.349 1.00 0.00 C ATOM 93 C CYS A 8 -1.088 0.363 0.042 1.00 0.00 C ATOM 94 O CYS A 8 -1.284 1.442 0.566 1.00 0.00 O ATOM 95 CB CYS A 8 -2.153 1.314 -2.025 1.00 0.00 C ATOM 96 SG CYS A 8 -1.266 1.574 -3.581 1.00 0.00 S ATOM 0 H CYS A 8 -3.676 -0.362 -0.851 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.838 -0.427 -1.915 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.223 1.232 -2.214 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.011 2.171 -1.366 1.00 0.00 H new ATOM 101 N ARG A 9 -0.408 -0.570 0.648 1.00 0.00 N ATOM 102 CA ARG A 9 0.146 -0.317 2.013 1.00 0.00 C ATOM 103 C ARG A 9 1.630 0.039 1.917 1.00 0.00 C ATOM 104 O ARG A 9 2.108 0.940 2.580 1.00 0.00 O ATOM 105 CB ARG A 9 -0.023 -1.622 2.820 1.00 0.00 C ATOM 106 CG ARG A 9 -1.051 -2.566 2.175 1.00 0.00 C ATOM 107 CD ARG A 9 -0.315 -3.632 1.357 1.00 0.00 C ATOM 108 NE ARG A 9 -1.387 -4.518 0.824 1.00 0.00 N ATOM 109 CZ ARG A 9 -1.898 -5.460 1.573 1.00 0.00 C ATOM 110 NH1 ARG A 9 -1.491 -5.619 2.804 1.00 0.00 N ATOM 111 NH2 ARG A 9 -2.822 -6.242 1.089 1.00 0.00 N ATOM 0 H ARG A 9 -0.211 -1.493 0.262 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.374 0.512 2.493 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.939 -2.129 2.895 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.337 -1.383 3.836 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.661 -3.039 2.945 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.728 -2.002 1.533 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.262 -3.181 0.550 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.387 -4.190 1.977 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.724 -4.389 -0.130 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.771 -5.006 3.186 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.894 -6.356 3.383 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.144 -6.118 0.129 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.223 -6.978 1.670 1.00 0.00 H new ATOM 125 N TYR A 10 2.366 -0.666 1.105 1.00 0.00 N ATOM 126 CA TYR A 10 3.821 -0.377 0.974 1.00 0.00 C ATOM 127 C TYR A 10 4.047 0.775 -0.014 1.00 0.00 C ATOM 128 O TYR A 10 3.915 1.931 0.334 1.00 0.00 O ATOM 129 CB TYR A 10 4.433 -1.677 0.454 1.00 0.00 C ATOM 130 CG TYR A 10 4.787 -2.565 1.617 1.00 0.00 C ATOM 131 CD1 TYR A 10 3.822 -2.865 2.583 1.00 0.00 C ATOM 132 CD2 TYR A 10 6.077 -3.091 1.728 1.00 0.00 C ATOM 133 CE1 TYR A 10 4.147 -3.692 3.661 1.00 0.00 C ATOM 134 CE2 TYR A 10 6.403 -3.919 2.807 1.00 0.00 C ATOM 135 CZ TYR A 10 5.439 -4.221 3.774 1.00 0.00 C ATOM 136 OH TYR A 10 5.761 -5.038 4.837 1.00 0.00 O ATOM 0 H TYR A 10 2.022 -1.431 0.525 1.00 0.00 H new ATOM 0 HA TYR A 10 4.272 -0.068 1.917 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.729 -2.185 -0.204 1.00 0.00 H new ATOM 0 HB3 TYR A 10 5.323 -1.462 -0.137 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.826 -2.458 2.496 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.822 -2.858 0.981 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.402 -3.924 4.408 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.400 -4.325 2.893 1.00 0.00 H new ATOM 0 HH TYR A 10 6.697 -5.319 4.762 1.00 0.00 H new ATOM 146 N ARG A 11 4.387 0.476 -1.240 1.00 0.00 N ATOM 147 CA ARG A 11 4.619 1.566 -2.231 1.00 0.00 C ATOM 148 C ARG A 11 3.380 2.457 -2.334 1.00 0.00 C ATOM 149 O ARG A 11 2.405 2.113 -2.975 1.00 0.00 O ATOM 150 CB ARG A 11 4.876 0.850 -3.556 1.00 0.00 C ATOM 151 CG ARG A 11 6.000 -0.170 -3.375 1.00 0.00 C ATOM 152 CD ARG A 11 5.581 -1.504 -3.996 1.00 0.00 C ATOM 153 NE ARG A 11 5.078 -2.315 -2.854 1.00 0.00 N ATOM 154 CZ ARG A 11 4.285 -3.330 -3.068 1.00 0.00 C ATOM 155 NH1 ARG A 11 3.938 -3.649 -4.285 1.00 0.00 N ATOM 156 NH2 ARG A 11 3.841 -4.030 -2.060 1.00 0.00 N ATOM 0 H ARG A 11 4.513 -0.471 -1.596 1.00 0.00 H new ATOM 0 HA ARG A 11 5.452 2.210 -1.949 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.968 0.350 -3.894 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.147 1.573 -4.326 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.914 0.192 -3.846 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.219 -0.302 -2.315 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.808 -1.363 -4.751 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.422 -1.993 -4.488 1.00 0.00 H new ATOM 0 HE ARG A 11 5.354 -2.077 -1.901 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.287 -3.105 -5.074 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.318 -4.443 -4.447 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.114 -3.784 -1.108 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.221 -4.823 -2.224 1.00 0.00 H new ATOM 170 N CYS A 12 3.408 3.600 -1.706 1.00 0.00 N ATOM 171 CA CYS A 12 2.234 4.515 -1.768 1.00 0.00 C ATOM 172 C CYS A 12 2.372 5.475 -2.953 1.00 0.00 C ATOM 173 O CYS A 12 2.905 6.560 -2.826 1.00 0.00 O ATOM 174 CB CYS A 12 2.259 5.283 -0.447 1.00 0.00 C ATOM 175 SG CYS A 12 1.924 4.141 0.918 1.00 0.00 S ATOM 0 H CYS A 12 4.194 3.940 -1.152 1.00 0.00 H new ATOM 0 HA CYS A 12 1.297 3.975 -1.906 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.230 5.758 -0.308 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.514 6.078 -0.462 1.00 0.00 H new ATOM 180 N ARG A 13 1.897 5.085 -4.104 1.00 0.00 N ATOM 181 CA ARG A 13 2.002 5.976 -5.294 1.00 0.00 C ATOM 182 C ARG A 13 0.837 5.720 -6.252 1.00 0.00 C ATOM 183 O ARG A 13 0.628 4.613 -6.708 1.00 0.00 O ATOM 184 CB ARG A 13 3.332 5.605 -5.952 1.00 0.00 C ATOM 185 CG ARG A 13 3.474 4.083 -6.003 1.00 0.00 C ATOM 186 CD ARG A 13 4.454 3.699 -7.113 1.00 0.00 C ATOM 187 NE ARG A 13 5.612 4.617 -6.936 1.00 0.00 N ATOM 188 CZ ARG A 13 6.524 4.707 -7.866 1.00 0.00 C ATOM 189 NH1 ARG A 13 6.430 3.987 -8.951 1.00 0.00 N ATOM 190 NH2 ARG A 13 7.537 5.517 -7.708 1.00 0.00 N ATOM 0 H ARG A 13 1.441 4.188 -4.272 1.00 0.00 H new ATOM 0 HA ARG A 13 1.963 7.031 -5.024 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.378 6.018 -6.960 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.160 6.039 -5.391 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.830 3.708 -5.043 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.503 3.622 -6.185 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.760 2.656 -7.027 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.002 3.818 -8.098 1.00 0.00 H new ATOM 0 HE ARG A 13 5.693 5.177 -6.087 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.642 3.351 -9.075 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.145 4.060 -9.675 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.614 6.078 -6.859 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.251 5.589 -8.433 1.00 0.00 H new TER 204 ARG A 13