USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 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 Set 1.1: A 3 THR OG1 : rot -105:sc= -1.1! USER MOD Set 1.2: A 9 TYR OH : rot 180:sc= 0.633 USER MOD Set 1.3: A 10 HIS : no HD1:sc= -16! C(o=-16!,f=-26!) USER MOD Single : A 1 CYS N :NH3+ 162:sc= -0.0248 (180deg=-0.545) USER MOD Single : A 7 SER OG : rot -171:sc= -0.632 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.546 -4.404 -4.064 1.00 0.00 N ATOM 2 CA CYS A 1 2.148 -3.280 -3.291 1.00 0.00 C ATOM 3 C CYS A 1 3.588 -3.635 -2.925 1.00 0.00 C ATOM 4 O CYS A 1 4.241 -4.412 -3.622 1.00 0.00 O ATOM 5 CB CYS A 1 1.322 -3.039 -2.022 1.00 0.00 C ATOM 6 SG CYS A 1 2.050 -3.955 -0.643 1.00 0.00 S ATOM 0 H1 CYS A 1 0.510 -4.317 -4.054 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.886 -4.371 -5.046 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.821 -5.309 -3.632 1.00 0.00 H new ATOM 0 HA CYS A 1 2.148 -2.371 -3.893 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.294 -1.974 -1.790 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.292 -3.358 -2.180 1.00 0.00 H new ATOM 13 N CYS A 2 4.071 -3.071 -1.823 1.00 0.00 N ATOM 14 CA CYS A 2 5.427 -3.341 -1.366 1.00 0.00 C ATOM 15 C CYS A 2 5.433 -4.475 -0.346 1.00 0.00 C ATOM 16 O CYS A 2 6.347 -5.298 -0.324 1.00 0.00 O ATOM 17 CB CYS A 2 6.011 -2.081 -0.727 1.00 0.00 C ATOM 18 SG CYS A 2 4.877 -0.696 -0.989 1.00 0.00 S ATOM 0 H CYS A 2 3.545 -2.427 -1.233 1.00 0.00 H new ATOM 0 HA CYS A 2 6.032 -3.636 -2.223 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.168 -2.240 0.340 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.984 -1.856 -1.163 1.00 0.00 H new ATOM 23 N THR A 3 4.412 -4.501 0.504 1.00 0.00 N ATOM 24 CA THR A 3 4.313 -5.529 1.535 1.00 0.00 C ATOM 25 C THR A 3 2.881 -6.020 1.695 1.00 0.00 C ATOM 26 O THR A 3 2.433 -6.932 0.999 1.00 0.00 O ATOM 27 CB THR A 3 4.779 -4.957 2.872 1.00 0.00 C ATOM 28 OG1 THR A 3 3.861 -3.956 3.300 1.00 0.00 O ATOM 29 CG2 THR A 3 6.173 -4.347 2.714 1.00 0.00 C ATOM 0 H THR A 3 3.646 -3.827 0.500 1.00 0.00 H new ATOM 0 HA THR A 3 4.941 -6.366 1.232 1.00 0.00 H new ATOM 0 HB THR A 3 4.821 -5.753 3.615 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.254 -3.070 3.159 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.502 -3.940 3.670 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.872 -5.117 2.387 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.139 -3.549 1.972 1.00 0.00 H new ATOM 37 N ALA A 4 2.176 -5.401 2.633 1.00 0.00 N ATOM 38 CA ALA A 4 0.796 -5.748 2.923 1.00 0.00 C ATOM 39 C ALA A 4 -0.027 -4.474 2.997 1.00 0.00 C ATOM 40 O ALA A 4 -1.044 -4.326 2.309 1.00 0.00 O ATOM 41 CB ALA A 4 0.717 -6.485 4.261 1.00 0.00 C ATOM 0 H ALA A 4 2.546 -4.647 3.211 1.00 0.00 H new ATOM 0 HA ALA A 4 0.408 -6.396 2.137 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.320 -6.743 4.474 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.314 -7.395 4.211 1.00 0.00 H new ATOM 0 HB3 ALA A 4 1.101 -5.843 5.053 1.00 0.00 H new ATOM 47 N LEU A 5 0.445 -3.559 3.839 1.00 0.00 N ATOM 48 CA LEU A 5 -0.218 -2.275 4.039 1.00 0.00 C ATOM 49 C LEU A 5 -0.750 -1.713 2.727 1.00 0.00 C ATOM 50 O LEU A 5 0.018 -1.276 1.870 1.00 0.00 O ATOM 51 CB LEU A 5 0.764 -1.278 4.660 1.00 0.00 C ATOM 52 CG LEU A 5 2.100 -1.973 4.910 1.00 0.00 C ATOM 53 CD1 LEU A 5 3.139 -0.944 5.356 1.00 0.00 C ATOM 54 CD2 LEU A 5 1.926 -3.031 6.004 1.00 0.00 C ATOM 0 H LEU A 5 1.290 -3.685 4.397 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.063 -2.433 4.710 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.903 -0.426 3.995 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.362 -0.890 5.596 1.00 0.00 H new ATOM 0 HG LEU A 5 2.438 -2.451 3.990 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.092 -1.443 5.534 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.263 -0.191 4.577 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.804 -0.463 6.275 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.879 -3.528 6.184 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.587 -2.552 6.923 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.187 -3.766 5.685 1.00 0.00 H new ATOM 66 N CYS A 6 -2.071 -1.710 2.585 1.00 0.00 N ATOM 67 CA CYS A 6 -2.695 -1.177 1.382 1.00 0.00 C ATOM 68 C CYS A 6 -2.987 0.303 1.563 1.00 0.00 C ATOM 69 O CYS A 6 -3.963 0.829 1.029 1.00 0.00 O ATOM 70 CB CYS A 6 -3.996 -1.924 1.083 1.00 0.00 C ATOM 71 SG CYS A 6 -3.635 -3.660 0.719 1.00 0.00 S ATOM 0 H CYS A 6 -2.724 -2.067 3.282 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.009 -1.311 0.545 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.671 -1.854 1.936 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.504 -1.463 0.236 1.00 0.00 H new ATOM 76 N SER A 7 -2.135 0.965 2.331 1.00 0.00 N ATOM 77 CA SER A 7 -2.302 2.387 2.595 1.00 0.00 C ATOM 78 C SER A 7 -1.551 3.224 1.569 1.00 0.00 C ATOM 79 O SER A 7 -0.619 2.744 0.924 1.00 0.00 O ATOM 80 CB SER A 7 -1.790 2.718 3.997 1.00 0.00 C ATOM 81 OG SER A 7 -1.155 3.989 3.975 1.00 0.00 O ATOM 0 H SER A 7 -1.323 0.542 2.781 1.00 0.00 H new ATOM 0 HA SER A 7 -3.364 2.624 2.526 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.617 2.724 4.707 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.088 1.953 4.331 1.00 0.00 H new ATOM 0 HG SER A 7 -0.703 4.143 4.830 1.00 0.00 H new ATOM 87 N ARG A 8 -1.950 4.484 1.437 1.00 0.00 N ATOM 88 CA ARG A 8 -1.291 5.385 0.503 1.00 0.00 C ATOM 89 C ARG A 8 0.104 5.702 1.019 1.00 0.00 C ATOM 90 O ARG A 8 0.551 6.848 0.982 1.00 0.00 O ATOM 91 CB ARG A 8 -2.102 6.680 0.365 1.00 0.00 C ATOM 92 CG ARG A 8 -2.008 7.221 -1.067 1.00 0.00 C ATOM 93 CD ARG A 8 -3.236 8.083 -1.362 1.00 0.00 C ATOM 94 NE ARG A 8 -3.200 9.308 -0.567 1.00 0.00 N ATOM 95 CZ ARG A 8 -2.892 10.483 -1.114 1.00 0.00 C ATOM 96 NH1 ARG A 8 -2.880 11.559 -0.375 1.00 0.00 N ATOM 97 NH2 ARG A 8 -2.600 10.565 -2.383 1.00 0.00 N ATOM 0 H ARG A 8 -2.720 4.901 1.961 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.221 4.909 -0.475 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.145 6.493 0.622 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.730 7.426 1.067 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.099 7.810 -1.187 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.949 6.396 -1.777 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.268 8.331 -2.423 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.144 7.523 -1.138 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.415 9.263 0.429 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.106 11.498 0.618 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.645 12.460 -0.790 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.607 9.726 -2.963 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.365 11.468 -2.795 1.00 0.00 H new ATOM 111 N TYR A 9 0.778 4.671 1.516 1.00 0.00 N ATOM 112 CA TYR A 9 2.118 4.831 2.062 1.00 0.00 C ATOM 113 C TYR A 9 3.049 3.750 1.518 1.00 0.00 C ATOM 114 O TYR A 9 4.248 3.978 1.357 1.00 0.00 O ATOM 115 CB TYR A 9 2.049 4.764 3.592 1.00 0.00 C ATOM 116 CG TYR A 9 3.289 4.107 4.151 1.00 0.00 C ATOM 117 CD1 TYR A 9 4.543 4.699 3.965 1.00 0.00 C ATOM 118 CD2 TYR A 9 3.180 2.906 4.864 1.00 0.00 C ATOM 119 CE1 TYR A 9 5.689 4.089 4.490 1.00 0.00 C ATOM 120 CE2 TYR A 9 4.325 2.297 5.388 1.00 0.00 C ATOM 121 CZ TYR A 9 5.580 2.889 5.202 1.00 0.00 C ATOM 122 OH TYR A 9 6.710 2.290 5.720 1.00 0.00 O ATOM 0 H TYR A 9 0.418 3.717 1.552 1.00 0.00 H new ATOM 0 HA TYR A 9 2.518 5.800 1.762 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.947 5.769 4.001 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.165 4.204 3.898 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.627 5.626 3.417 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.212 2.450 5.009 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.657 4.545 4.345 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.241 1.370 5.936 1.00 0.00 H new ATOM 0 HH TYR A 9 6.459 1.465 6.186 1.00 0.00 H new ATOM 132 N HIS A 10 2.491 2.578 1.225 1.00 0.00 N ATOM 133 CA HIS A 10 3.293 1.486 0.686 1.00 0.00 C ATOM 134 C HIS A 10 2.860 1.160 -0.738 1.00 0.00 C ATOM 135 O HIS A 10 2.030 0.279 -0.963 1.00 0.00 O ATOM 136 CB HIS A 10 3.172 0.237 1.566 1.00 0.00 C ATOM 137 CG HIS A 10 4.335 0.193 2.519 1.00 0.00 C ATOM 138 ND1 HIS A 10 4.833 -0.996 3.025 1.00 0.00 N ATOM 139 CD2 HIS A 10 5.113 1.187 3.062 1.00 0.00 C ATOM 140 CE1 HIS A 10 5.866 -0.692 3.834 1.00 0.00 C ATOM 141 NE2 HIS A 10 6.079 0.625 3.891 1.00 0.00 N ATOM 0 H HIS A 10 1.502 2.363 1.350 1.00 0.00 H new ATOM 0 HA HIS A 10 4.335 1.806 0.675 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.233 0.256 2.119 1.00 0.00 H new ATOM 0 HB3 HIS A 10 3.159 -0.660 0.947 1.00 0.00 H new ATOM 0 HD2 HIS A 10 4.993 2.244 2.874 1.00 0.00 H new ATOM 0 HE1 HIS A 10 6.451 -1.424 4.371 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.796 1.114 4.427 1.00 0.00 H new ATOM 149 N CYS A 11 3.441 1.874 -1.697 1.00 0.00 N ATOM 150 CA CYS A 11 3.128 1.658 -3.105 1.00 0.00 C ATOM 151 C CYS A 11 1.684 2.069 -3.417 1.00 0.00 C ATOM 152 O CYS A 11 1.468 3.054 -4.117 1.00 0.00 O ATOM 153 CB CYS A 11 3.376 0.189 -3.467 1.00 0.00 C ATOM 154 SG CYS A 11 5.050 -0.278 -2.958 1.00 0.00 S ATOM 0 H CYS A 11 4.130 2.606 -1.525 1.00 0.00 H new ATOM 0 HA CYS A 11 3.781 2.284 -3.713 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.642 -0.448 -2.973 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.255 0.042 -4.540 1.00 0.00 H new ATOM 159 N LEU A 12 0.714 1.321 -2.874 1.00 0.00 N ATOM 160 CA LEU A 12 -0.722 1.613 -3.069 1.00 0.00 C ATOM 161 C LEU A 12 -1.480 0.447 -3.726 1.00 0.00 C ATOM 162 O LEU A 12 -2.611 0.152 -3.335 1.00 0.00 O ATOM 163 CB LEU A 12 -0.938 2.885 -3.901 1.00 0.00 C ATOM 164 CG LEU A 12 -2.438 3.155 -4.040 1.00 0.00 C ATOM 165 CD1 LEU A 12 -3.032 3.472 -2.667 1.00 0.00 C ATOM 166 CD2 LEU A 12 -2.655 4.347 -4.975 1.00 0.00 C ATOM 0 H LEU A 12 0.894 0.503 -2.292 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.126 1.765 -2.068 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.448 3.733 -3.423 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.486 2.769 -4.886 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.928 2.273 -4.452 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.100 3.664 -2.768 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.877 2.625 -1.999 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.542 4.354 -2.254 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.723 4.541 -5.075 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.163 5.228 -4.562 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.233 4.122 -5.955 1.00 0.00 H new ATOM 178 N PRO A 13 -0.909 -0.210 -4.708 1.00 0.00 N ATOM 179 CA PRO A 13 -1.582 -1.345 -5.408 1.00 0.00 C ATOM 180 C PRO A 13 -2.251 -2.302 -4.430 1.00 0.00 C ATOM 181 O PRO A 13 -2.980 -3.214 -4.835 1.00 0.00 O ATOM 182 CB PRO A 13 -0.446 -2.044 -6.150 1.00 0.00 C ATOM 183 CG PRO A 13 0.604 -1.005 -6.350 1.00 0.00 C ATOM 184 CD PRO A 13 0.430 0.042 -5.252 1.00 0.00 C ATOM 0 HA PRO A 13 -2.379 -1.001 -6.067 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.060 -2.885 -5.573 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.789 -2.443 -7.105 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.598 -1.450 -6.301 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.508 -0.547 -7.335 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.196 -0.059 -4.483 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.512 1.053 -5.652 1.00 0.00 H new ATOM 192 N CYS A 14 -1.984 -2.083 -3.145 1.00 0.00 N ATOM 193 CA CYS A 14 -2.547 -2.922 -2.093 1.00 0.00 C ATOM 194 C CYS A 14 -2.017 -4.345 -2.194 1.00 0.00 C ATOM 195 O CYS A 14 -1.807 -4.862 -3.290 1.00 0.00 O ATOM 196 CB CYS A 14 -4.074 -2.930 -2.180 1.00 0.00 C ATOM 197 SG CYS A 14 -4.735 -4.056 -0.928 1.00 0.00 S ATOM 0 H CYS A 14 -1.382 -1.332 -2.808 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.246 -2.506 -1.131 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.464 -1.924 -2.024 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.392 -3.245 -3.174 1.00 0.00 H new ATOM 202 N CYS A 15 -1.791 -4.973 -1.042 1.00 0.00 N ATOM 203 CA CYS A 15 -1.271 -6.335 -1.028 1.00 0.00 C ATOM 204 C CYS A 15 -2.110 -7.230 -0.121 1.00 0.00 C ATOM 205 O CYS A 15 -2.261 -8.395 -0.447 1.00 0.00 O ATOM 206 CB CYS A 15 0.172 -6.314 -0.542 1.00 0.00 C ATOM 207 SG CYS A 15 0.465 -4.749 0.313 1.00 0.00 S ATOM 208 OXT CYS A 15 -2.588 -6.736 0.888 1.00 0.00 O ATOM 0 H CYS A 15 -1.957 -4.567 -0.121 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.317 -6.739 -2.039 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.358 -7.153 0.129 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.857 -6.420 -1.383 1.00 0.00 H new TER 213 CYS A 15