USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 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+ -176:sc= 0 (180deg=-0.0127) 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 -2.718 9.152 -1.024 1.00 0.00 N ATOM 2 CA GLY A 1 -3.984 8.369 -0.971 1.00 0.00 C ATOM 3 C GLY A 1 -3.657 6.878 -0.899 1.00 0.00 C ATOM 4 O GLY A 1 -4.219 6.146 -0.108 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.937 10.168 -1.005 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.126 8.910 -0.204 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.206 8.925 -1.900 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.572 8.666 -0.102 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.590 8.577 -1.853 1.00 0.00 H new ATOM 8 N CYS A 2 -2.752 6.419 -1.718 1.00 0.00 N ATOM 9 CA CYS A 2 -2.390 4.973 -1.696 1.00 0.00 C ATOM 10 C CYS A 2 -2.170 4.502 -0.255 1.00 0.00 C ATOM 11 O CYS A 2 -2.715 3.504 0.171 1.00 0.00 O ATOM 12 CB CYS A 2 -1.090 4.876 -2.496 1.00 0.00 C ATOM 13 SG CYS A 2 -1.304 3.701 -3.855 1.00 0.00 S ATOM 0 H CYS A 2 -2.247 6.982 -2.402 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.176 4.346 -2.118 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.818 5.856 -2.888 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.275 4.554 -1.848 1.00 0.00 H new ATOM 18 N CYS A 3 -1.375 5.211 0.499 1.00 0.00 N ATOM 19 CA CYS A 3 -1.118 4.800 1.910 1.00 0.00 C ATOM 20 C CYS A 3 -2.434 4.512 2.632 1.00 0.00 C ATOM 21 O CYS A 3 -2.489 3.720 3.553 1.00 0.00 O ATOM 22 CB CYS A 3 -0.403 5.989 2.546 1.00 0.00 C ATOM 23 SG CYS A 3 1.082 6.388 1.586 1.00 0.00 S ATOM 0 H CYS A 3 -0.892 6.058 0.199 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.523 3.888 1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.069 6.851 2.580 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.131 5.755 3.575 1.00 0.00 H new ATOM 28 N SER A 4 -3.495 5.147 2.224 1.00 0.00 N ATOM 29 CA SER A 4 -4.804 4.906 2.890 1.00 0.00 C ATOM 30 C SER A 4 -5.436 3.616 2.359 1.00 0.00 C ATOM 31 O SER A 4 -6.045 2.865 3.094 1.00 0.00 O ATOM 32 CB SER A 4 -5.650 6.116 2.524 1.00 0.00 C ATOM 33 OG SER A 4 -6.313 6.595 3.687 1.00 0.00 O ATOM 0 H SER A 4 -3.513 5.822 1.459 1.00 0.00 H new ATOM 0 HA SER A 4 -4.711 4.786 3.969 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.021 6.899 2.101 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.380 5.846 1.760 1.00 0.00 H new ATOM 0 HG SER A 4 -6.858 7.376 3.455 1.00 0.00 H new ATOM 39 N ASP A 5 -5.292 3.352 1.089 1.00 0.00 N ATOM 40 CA ASP A 5 -5.880 2.109 0.513 1.00 0.00 C ATOM 41 C ASP A 5 -5.418 0.889 1.316 1.00 0.00 C ATOM 42 O ASP A 5 -4.433 0.940 2.028 1.00 0.00 O ATOM 43 CB ASP A 5 -5.344 2.045 -0.918 1.00 0.00 C ATOM 44 CG ASP A 5 -6.004 3.139 -1.760 1.00 0.00 C ATOM 45 OD1 ASP A 5 -6.923 3.769 -1.263 1.00 0.00 O ATOM 46 OD2 ASP A 5 -5.579 3.328 -2.888 1.00 0.00 O ATOM 0 H ASP A 5 -4.792 3.944 0.425 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.970 2.114 0.539 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.262 2.174 -0.918 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.548 1.066 -1.351 1.00 0.00 H new ATOM 51 N VAL A 6 -6.117 -0.207 1.208 1.00 0.00 N ATOM 52 CA VAL A 6 -5.710 -1.426 1.967 1.00 0.00 C ATOM 53 C VAL A 6 -4.716 -2.252 1.145 1.00 0.00 C ATOM 54 O VAL A 6 -3.896 -2.968 1.684 1.00 0.00 O ATOM 55 CB VAL A 6 -7.007 -2.205 2.188 1.00 0.00 C ATOM 56 CG1 VAL A 6 -6.684 -3.594 2.743 1.00 0.00 C ATOM 57 CG2 VAL A 6 -7.887 -1.451 3.187 1.00 0.00 C ATOM 0 H VAL A 6 -6.950 -0.313 0.629 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.217 -1.184 2.908 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.534 -2.308 1.240 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.610 -4.147 2.900 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.055 -4.132 2.034 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.157 -3.493 3.692 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.813 -2.004 3.346 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.357 -1.349 4.134 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.119 -0.462 2.793 1.00 0.00 H new ATOM 67 N ARG A 7 -4.781 -2.155 -0.155 1.00 0.00 N ATOM 68 CA ARG A 7 -3.837 -2.933 -1.010 1.00 0.00 C ATOM 69 C ARG A 7 -2.555 -2.129 -1.247 1.00 0.00 C ATOM 70 O ARG A 7 -1.487 -2.682 -1.424 1.00 0.00 O ATOM 71 CB ARG A 7 -4.586 -3.160 -2.323 1.00 0.00 C ATOM 72 CG ARG A 7 -5.269 -4.529 -2.284 1.00 0.00 C ATOM 73 CD ARG A 7 -5.944 -4.805 -3.631 1.00 0.00 C ATOM 74 NE ARG A 7 -7.373 -5.063 -3.297 1.00 0.00 N ATOM 75 CZ ARG A 7 -8.233 -5.315 -4.248 1.00 0.00 C ATOM 76 NH1 ARG A 7 -7.847 -5.329 -5.495 1.00 0.00 N ATOM 77 NH2 ARG A 7 -9.482 -5.551 -3.952 1.00 0.00 N ATOM 0 H ARG A 7 -5.446 -1.571 -0.663 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.538 -3.874 -0.548 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.327 -2.375 -2.473 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.894 -3.110 -3.164 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.536 -5.306 -2.067 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.008 -4.555 -1.483 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.843 -3.955 -4.305 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.494 -5.663 -4.130 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.680 -5.043 -2.325 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.872 -5.143 -5.729 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.521 -5.526 -6.235 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.787 -5.539 -2.979 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.154 -5.748 -4.694 1.00 0.00 H new ATOM 91 N CYS A 8 -2.648 -0.828 -1.243 1.00 0.00 N ATOM 92 CA CYS A 8 -1.430 0.007 -1.457 1.00 0.00 C ATOM 93 C CYS A 8 -0.830 0.390 -0.104 1.00 0.00 C ATOM 94 O CYS A 8 -0.845 1.538 0.295 1.00 0.00 O ATOM 95 CB CYS A 8 -1.920 1.250 -2.194 1.00 0.00 C ATOM 96 SG CYS A 8 -0.552 1.970 -3.136 1.00 0.00 S ATOM 0 H CYS A 8 -3.513 -0.306 -1.101 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.659 -0.517 -2.022 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.740 0.990 -2.864 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.309 1.978 -1.482 1.00 0.00 H new ATOM 101 N ARG A 9 -0.319 -0.570 0.611 1.00 0.00 N ATOM 102 CA ARG A 9 0.268 -0.278 1.953 1.00 0.00 C ATOM 103 C ARG A 9 1.779 -0.067 1.841 1.00 0.00 C ATOM 104 O ARG A 9 2.367 0.688 2.590 1.00 0.00 O ATOM 105 CB ARG A 9 -0.018 -1.511 2.833 1.00 0.00 C ATOM 106 CG ARG A 9 -1.187 -2.343 2.281 1.00 0.00 C ATOM 107 CD ARG A 9 -0.633 -3.509 1.457 1.00 0.00 C ATOM 108 NE ARG A 9 -1.556 -4.646 1.714 1.00 0.00 N ATOM 109 CZ ARG A 9 -1.372 -5.782 1.096 1.00 0.00 C ATOM 110 NH1 ARG A 9 -0.372 -5.925 0.268 1.00 0.00 N ATOM 111 NH2 ARG A 9 -2.186 -6.778 1.308 1.00 0.00 N ATOM 0 H ARG A 9 -0.281 -1.549 0.326 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.165 0.628 2.377 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.876 -2.132 2.891 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.248 -1.188 3.848 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.799 -2.720 3.100 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.832 -1.719 1.662 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.601 -3.261 0.396 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.386 -3.754 1.758 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.330 -4.539 2.370 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.268 -5.148 0.102 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.231 -6.813 -0.213 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.966 -6.670 1.956 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.043 -7.665 0.826 1.00 0.00 H new ATOM 125 N TYR A 10 2.415 -0.738 0.921 1.00 0.00 N ATOM 126 CA TYR A 10 3.891 -0.585 0.774 1.00 0.00 C ATOM 127 C TYR A 10 4.226 0.543 -0.210 1.00 0.00 C ATOM 128 O TYR A 10 4.265 1.701 0.153 1.00 0.00 O ATOM 129 CB TYR A 10 4.368 -1.935 0.238 1.00 0.00 C ATOM 130 CG TYR A 10 4.238 -2.978 1.318 1.00 0.00 C ATOM 131 CD1 TYR A 10 2.973 -3.460 1.672 1.00 0.00 C ATOM 132 CD2 TYR A 10 5.379 -3.463 1.964 1.00 0.00 C ATOM 133 CE1 TYR A 10 2.850 -4.429 2.671 1.00 0.00 C ATOM 134 CE2 TYR A 10 5.257 -4.432 2.966 1.00 0.00 C ATOM 135 CZ TYR A 10 3.992 -4.917 3.320 1.00 0.00 C ATOM 136 OH TYR A 10 3.870 -5.873 4.306 1.00 0.00 O ATOM 0 H TYR A 10 1.978 -1.385 0.265 1.00 0.00 H new ATOM 0 HA TYR A 10 4.375 -0.322 1.715 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.778 -2.222 -0.632 1.00 0.00 H new ATOM 0 HB3 TYR A 10 5.405 -1.863 -0.090 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.092 -3.083 1.173 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.355 -3.090 1.690 1.00 0.00 H new ATOM 0 HE1 TYR A 10 1.874 -4.802 2.943 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.138 -4.806 3.466 1.00 0.00 H new ATOM 0 HH TYR A 10 4.758 -6.102 4.651 1.00 0.00 H new ATOM 146 N ARG A 11 4.472 0.217 -1.449 1.00 0.00 N ATOM 147 CA ARG A 11 4.809 1.275 -2.445 1.00 0.00 C ATOM 148 C ARG A 11 3.622 2.228 -2.624 1.00 0.00 C ATOM 149 O ARG A 11 2.814 2.064 -3.516 1.00 0.00 O ATOM 150 CB ARG A 11 5.089 0.522 -3.748 1.00 0.00 C ATOM 151 CG ARG A 11 6.132 -0.574 -3.506 1.00 0.00 C ATOM 152 CD ARG A 11 5.783 -1.800 -4.354 1.00 0.00 C ATOM 153 NE ARG A 11 4.490 -2.291 -3.793 1.00 0.00 N ATOM 154 CZ ARG A 11 3.598 -2.856 -4.566 1.00 0.00 C ATOM 155 NH1 ARG A 11 3.846 -3.061 -5.833 1.00 0.00 N ATOM 156 NH2 ARG A 11 2.454 -3.230 -4.062 1.00 0.00 N ATOM 0 H ARG A 11 4.454 -0.735 -1.815 1.00 0.00 H new ATOM 0 HA ARG A 11 5.661 1.879 -2.132 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.167 0.081 -4.128 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.448 1.215 -4.509 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.126 -0.210 -3.765 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.156 -0.843 -2.450 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.684 -1.538 -5.407 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.559 -2.562 -4.287 1.00 0.00 H new ATOM 0 HE ARG A 11 4.300 -2.185 -2.797 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.743 -2.780 -6.229 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.143 -3.502 -6.425 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.260 -3.081 -3.072 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.754 -3.671 -4.658 1.00 0.00 H new ATOM 170 N CYS A 12 3.510 3.223 -1.785 1.00 0.00 N ATOM 171 CA CYS A 12 2.375 4.181 -1.914 1.00 0.00 C ATOM 172 C CYS A 12 2.442 4.895 -3.265 1.00 0.00 C ATOM 173 O CYS A 12 1.450 5.047 -3.951 1.00 0.00 O ATOM 174 CB CYS A 12 2.557 5.177 -0.768 1.00 0.00 C ATOM 175 SG CYS A 12 1.557 4.659 0.650 1.00 0.00 S ATOM 0 H CYS A 12 4.154 3.413 -1.017 1.00 0.00 H new ATOM 0 HA CYS A 12 1.407 3.683 -1.864 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.608 5.232 -0.484 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.261 6.175 -1.090 1.00 0.00 H new ATOM 180 N ARG A 13 3.607 5.330 -3.650 1.00 0.00 N ATOM 181 CA ARG A 13 3.751 6.032 -4.959 1.00 0.00 C ATOM 182 C ARG A 13 5.014 5.551 -5.680 1.00 0.00 C ATOM 183 O ARG A 13 5.510 4.471 -5.432 1.00 0.00 O ATOM 184 CB ARG A 13 3.862 7.519 -4.610 1.00 0.00 C ATOM 185 CG ARG A 13 5.167 7.778 -3.854 1.00 0.00 C ATOM 186 CD ARG A 13 5.577 9.242 -4.033 1.00 0.00 C ATOM 187 NE ARG A 13 7.063 9.243 -3.940 1.00 0.00 N ATOM 188 CZ ARG A 13 7.651 9.174 -2.774 1.00 0.00 C ATOM 189 NH1 ARG A 13 6.938 9.100 -1.682 1.00 0.00 N ATOM 190 NH2 ARG A 13 8.955 9.181 -2.700 1.00 0.00 N ATOM 0 H ARG A 13 4.470 5.231 -3.115 1.00 0.00 H new ATOM 0 HA ARG A 13 2.911 5.836 -5.625 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.833 8.119 -5.520 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.011 7.823 -4.000 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.038 7.552 -2.796 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.953 7.121 -4.227 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.242 9.630 -4.995 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.133 9.873 -3.263 1.00 0.00 H new ATOM 0 HE ARG A 13 7.625 9.298 -4.790 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.920 9.096 -1.737 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.400 9.046 -0.774 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.514 9.240 -3.551 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.415 9.127 -1.791 1.00 0.00 H new TER 204 ARG A 13