USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 83 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 Set 1.1: A 1 GLY N :NH3+ -116:sc= 1.29 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 101:sc= 1.02 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.827 0.927 -2.403 1.00 0.00 N ATOM 2 CA GLY A 1 -6.208 1.586 -3.581 1.00 0.00 C ATOM 3 C GLY A 1 -5.358 0.629 -4.386 1.00 0.00 C ATOM 4 O GLY A 1 -5.816 -0.450 -4.755 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.862 0.931 -2.507 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.489 -0.054 -2.337 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.564 1.443 -1.539 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.990 1.999 -4.218 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.594 2.423 -3.247 1.00 0.00 H new ATOM 10 N CYS A 2 -4.119 1.016 -4.647 1.00 0.00 N ATOM 11 CA CYS A 2 -3.199 0.193 -5.404 1.00 0.00 C ATOM 12 C CYS A 2 -2.427 -0.718 -4.463 1.00 0.00 C ATOM 13 O CYS A 2 -2.721 -1.907 -4.352 1.00 0.00 O ATOM 14 CB CYS A 2 -2.253 1.083 -6.225 1.00 0.00 C ATOM 15 SG CYS A 2 -1.267 2.300 -5.270 1.00 0.00 S ATOM 0 H CYS A 2 -3.728 1.906 -4.340 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.757 -0.434 -6.099 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.566 0.440 -6.775 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.844 1.624 -6.964 1.00 0.00 H new ATOM 20 N CYS A 3 -1.464 -0.143 -3.761 1.00 0.00 N ATOM 21 CA CYS A 3 -0.658 -0.886 -2.802 1.00 0.00 C ATOM 22 C CYS A 3 -1.410 -1.094 -1.501 1.00 0.00 C ATOM 23 O CYS A 3 -0.893 -0.840 -0.415 1.00 0.00 O ATOM 24 CB CYS A 3 0.668 -0.177 -2.535 1.00 0.00 C ATOM 25 SG CYS A 3 1.923 -0.418 -3.829 1.00 0.00 S ATOM 0 H CYS A 3 -1.219 0.844 -3.838 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.447 -1.862 -3.238 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.479 0.891 -2.424 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.070 -0.530 -1.586 1.00 0.00 H new ATOM 30 N SER A 4 -2.627 -1.575 -1.630 1.00 0.00 N ATOM 31 CA SER A 4 -3.474 -1.853 -0.483 1.00 0.00 C ATOM 32 C SER A 4 -2.917 -3.057 0.269 1.00 0.00 C ATOM 33 O SER A 4 -3.066 -3.187 1.483 1.00 0.00 O ATOM 34 CB SER A 4 -4.899 -2.146 -0.951 1.00 0.00 C ATOM 35 OG SER A 4 -5.281 -1.275 -2.006 1.00 0.00 O ATOM 0 H SER A 4 -3.060 -1.785 -2.529 1.00 0.00 H new ATOM 0 HA SER A 4 -3.491 -0.987 0.178 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.969 -3.181 -1.286 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.590 -2.034 -0.115 1.00 0.00 H new ATOM 0 HG SER A 4 -5.198 -1.743 -2.863 1.00 0.00 H new ATOM 41 N THR A 5 -2.280 -3.933 -0.487 1.00 0.00 N ATOM 42 CA THR A 5 -1.686 -5.138 0.048 1.00 0.00 C ATOM 43 C THR A 5 -0.163 -4.999 0.126 1.00 0.00 C ATOM 44 O THR A 5 0.480 -4.598 -0.844 1.00 0.00 O ATOM 45 CB THR A 5 -2.063 -6.333 -0.846 1.00 0.00 C ATOM 46 OG1 THR A 5 -3.491 -6.426 -0.935 1.00 0.00 O ATOM 47 CG2 THR A 5 -1.499 -7.641 -0.307 1.00 0.00 C ATOM 0 H THR A 5 -2.161 -3.825 -1.494 1.00 0.00 H new ATOM 0 HA THR A 5 -2.066 -5.304 1.056 1.00 0.00 H new ATOM 0 HB THR A 5 -1.632 -6.166 -1.833 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.734 -7.185 -1.505 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.787 -8.460 -0.966 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.412 -7.577 -0.261 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.894 -7.823 0.692 1.00 0.00 H new ATOM 55 N PRO A 6 0.426 -5.321 1.288 1.00 0.00 N ATOM 56 CA PRO A 6 1.876 -5.235 1.495 1.00 0.00 C ATOM 57 C PRO A 6 2.634 -6.314 0.715 1.00 0.00 C ATOM 58 O PRO A 6 2.034 -7.273 0.232 1.00 0.00 O ATOM 59 CB PRO A 6 2.030 -5.450 3.004 1.00 0.00 C ATOM 60 CG PRO A 6 0.835 -6.246 3.398 1.00 0.00 C ATOM 61 CD PRO A 6 -0.278 -5.793 2.495 1.00 0.00 C ATOM 0 HA PRO A 6 2.288 -4.289 1.144 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.953 -5.981 3.236 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.066 -4.500 3.537 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.022 -7.314 3.283 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.582 -6.078 4.445 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.965 -6.607 2.266 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.867 -4.998 2.952 1.00 0.00 H new ATOM 69 N PRO A 7 3.962 -6.171 0.574 1.00 0.00 N ATOM 70 CA PRO A 7 4.727 -5.062 1.120 1.00 0.00 C ATOM 71 C PRO A 7 4.998 -3.949 0.104 1.00 0.00 C ATOM 72 O PRO A 7 5.714 -4.145 -0.877 1.00 0.00 O ATOM 73 CB PRO A 7 6.034 -5.752 1.518 1.00 0.00 C ATOM 74 CG PRO A 7 6.155 -6.953 0.617 1.00 0.00 C ATOM 75 CD PRO A 7 4.847 -7.097 -0.130 1.00 0.00 C ATOM 0 HA PRO A 7 4.202 -4.556 1.930 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.884 -5.082 1.392 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.015 -6.050 2.566 1.00 0.00 H new ATOM 0 HG2 PRO A 7 6.983 -6.827 -0.081 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.364 -7.850 1.200 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.952 -6.833 -1.182 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.472 -8.120 -0.094 1.00 0.00 H new ATOM 83 N CYS A 8 4.438 -2.777 0.353 1.00 0.00 N ATOM 84 CA CYS A 8 4.634 -1.639 -0.522 1.00 0.00 C ATOM 85 C CYS A 8 4.964 -0.409 0.290 1.00 0.00 C ATOM 86 O CYS A 8 4.738 -0.362 1.498 1.00 0.00 O ATOM 87 CB CYS A 8 3.390 -1.376 -1.345 1.00 0.00 C ATOM 88 SG CYS A 8 3.670 -0.310 -2.802 1.00 0.00 S ATOM 0 H CYS A 8 3.841 -2.591 1.159 1.00 0.00 H new ATOM 0 HA CYS A 8 5.462 -1.866 -1.193 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.980 -2.329 -1.679 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.637 -0.912 -0.708 1.00 0.00 H new ATOM 93 N ALA A 9 5.485 0.580 -0.394 1.00 0.00 N ATOM 94 CA ALA A 9 5.848 1.840 0.230 1.00 0.00 C ATOM 95 C ALA A 9 4.615 2.711 0.403 1.00 0.00 C ATOM 96 O ALA A 9 4.485 3.450 1.376 1.00 0.00 O ATOM 97 CB ALA A 9 6.900 2.561 -0.601 1.00 0.00 C ATOM 0 H ALA A 9 5.671 0.540 -1.396 1.00 0.00 H new ATOM 0 HA ALA A 9 6.271 1.635 1.214 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.161 3.503 -0.119 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.790 1.937 -0.683 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.504 2.760 -1.597 1.00 0.00 H new ATOM 103 N VAL A 10 3.708 2.615 -0.558 1.00 0.00 N ATOM 104 CA VAL A 10 2.480 3.397 -0.523 1.00 0.00 C ATOM 105 C VAL A 10 1.302 2.541 -0.083 1.00 0.00 C ATOM 106 O VAL A 10 0.312 2.414 -0.806 1.00 0.00 O ATOM 107 CB VAL A 10 2.142 4.019 -1.892 1.00 0.00 C ATOM 108 CG1 VAL A 10 1.300 5.276 -1.719 1.00 0.00 C ATOM 109 CG2 VAL A 10 3.401 4.313 -2.695 1.00 0.00 C ATOM 0 H VAL A 10 3.798 2.005 -1.370 1.00 0.00 H new ATOM 0 HA VAL A 10 2.653 4.199 0.195 1.00 0.00 H new ATOM 0 HB VAL A 10 1.557 3.291 -2.454 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.073 5.699 -2.697 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.371 5.024 -1.208 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.853 6.006 -1.128 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.126 4.751 -3.655 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.029 5.012 -2.143 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.950 3.387 -2.863 1.00 0.00 H new ATOM 119 N LEU A 11 1.406 1.954 1.103 1.00 0.00 N ATOM 120 CA LEU A 11 0.337 1.118 1.636 1.00 0.00 C ATOM 121 C LEU A 11 -0.945 1.931 1.770 1.00 0.00 C ATOM 122 O LEU A 11 -2.053 1.405 1.695 1.00 0.00 O ATOM 123 CB LEU A 11 0.733 0.535 2.994 1.00 0.00 C ATOM 124 CG LEU A 11 1.876 -0.481 2.956 1.00 0.00 C ATOM 125 CD1 LEU A 11 2.228 -0.940 4.363 1.00 0.00 C ATOM 126 CD2 LEU A 11 1.501 -1.671 2.086 1.00 0.00 C ATOM 0 H LEU A 11 2.219 2.041 1.713 1.00 0.00 H new ATOM 0 HA LEU A 11 0.166 0.294 0.943 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.018 1.354 3.654 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.142 0.058 3.436 1.00 0.00 H new ATOM 0 HG LEU A 11 2.752 0.001 2.522 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.043 -1.662 4.317 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.537 -0.081 4.959 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.356 -1.405 4.823 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.325 -2.384 2.070 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.612 -2.153 2.493 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.297 -1.330 1.071 1.00 0.00 H new ATOM 138 N TYR A 12 -0.772 3.233 1.941 1.00 0.00 N ATOM 139 CA TYR A 12 -1.888 4.156 2.068 1.00 0.00 C ATOM 140 C TYR A 12 -2.259 4.731 0.711 1.00 0.00 C ATOM 141 O TYR A 12 -2.404 5.941 0.539 1.00 0.00 O ATOM 142 CB TYR A 12 -1.547 5.265 3.070 1.00 0.00 C ATOM 143 CG TYR A 12 -0.096 5.708 3.031 1.00 0.00 C ATOM 144 CD1 TYR A 12 0.472 6.227 1.872 1.00 0.00 C ATOM 145 CD2 TYR A 12 0.707 5.603 4.161 1.00 0.00 C ATOM 146 CE1 TYR A 12 1.795 6.625 1.841 1.00 0.00 C ATOM 147 CE2 TYR A 12 2.032 5.998 4.137 1.00 0.00 C ATOM 148 CZ TYR A 12 2.570 6.508 2.975 1.00 0.00 C ATOM 149 OH TYR A 12 3.889 6.900 2.945 1.00 0.00 O ATOM 0 H TYR A 12 0.144 3.678 1.995 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.754 3.614 2.447 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.185 6.127 2.873 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.783 4.917 4.076 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.131 6.320 0.981 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.288 5.206 5.074 1.00 0.00 H new ATOM 0 HE1 TYR A 12 2.220 7.026 0.933 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.642 5.907 5.024 1.00 0.00 H new ATOM 0 HH TYR A 12 4.294 6.753 3.825 1.00 0.00 H new ATOM 159 N CYS A 13 -2.405 3.840 -0.247 1.00 0.00 N ATOM 160 CA CYS A 13 -2.755 4.219 -1.603 1.00 0.00 C ATOM 161 C CYS A 13 -4.239 4.547 -1.696 1.00 0.00 C ATOM 162 O CYS A 13 -5.079 3.652 -1.830 1.00 0.00 O ATOM 163 CB CYS A 13 -2.391 3.089 -2.567 1.00 0.00 C ATOM 164 SG CYS A 13 -2.619 3.492 -4.331 1.00 0.00 S ATOM 0 H CYS A 13 -2.285 2.836 -0.111 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.192 5.111 -1.879 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.350 2.811 -2.403 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.996 2.215 -2.326 1.00 0.00 H new HETATM 169 N NH2 A 14 -4.568 5.827 -1.611 1.00 0.00 N TER 172 NH2 A 14