USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 61 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.328 0.430 8.386 1.00 0.00 N ATOM 2 CA GLY A 1 0.609 -0.248 7.321 1.00 0.00 C ATOM 3 C GLY A 1 1.463 -0.339 6.055 1.00 0.00 C ATOM 4 O GLY A 1 2.610 -0.780 6.106 1.00 0.00 O ATOM 0 H1 GLY A 1 0.728 0.479 9.234 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.197 -0.096 8.607 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.574 1.393 8.080 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.328 -1.249 7.647 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.315 0.287 7.103 1.00 0.00 H new ATOM 8 N GLY A 2 0.869 0.082 4.947 1.00 0.00 N ATOM 9 CA GLY A 2 1.561 0.053 3.669 1.00 0.00 C ATOM 10 C GLY A 2 2.035 -1.364 3.336 1.00 0.00 C ATOM 11 O GLY A 2 3.232 -1.602 3.181 1.00 0.00 O ATOM 0 H GLY A 2 -0.083 0.445 4.908 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.897 0.413 2.883 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.415 0.729 3.698 1.00 0.00 H new ATOM 15 N SER A 3 1.071 -2.267 3.235 1.00 0.00 N ATOM 16 CA SER A 3 1.375 -3.653 2.921 1.00 0.00 C ATOM 17 C SER A 3 1.985 -3.751 1.521 1.00 0.00 C ATOM 18 O SER A 3 3.001 -4.418 1.329 1.00 0.00 O ATOM 19 CB SER A 3 0.122 -4.526 3.015 1.00 0.00 C ATOM 20 OG SER A 3 -0.132 -4.951 4.352 1.00 0.00 O ATOM 0 H SER A 3 0.079 -2.066 3.365 1.00 0.00 H new ATOM 0 HA SER A 3 2.097 -4.019 3.652 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.737 -3.969 2.642 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.239 -5.399 2.373 1.00 0.00 H new ATOM 0 HG SER A 3 -0.941 -5.504 4.371 1.00 0.00 H new ATOM 26 N LEU A 4 1.340 -3.079 0.580 1.00 0.00 N ATOM 27 CA LEU A 4 1.806 -3.082 -0.796 1.00 0.00 C ATOM 28 C LEU A 4 3.108 -2.283 -0.890 1.00 0.00 C ATOM 29 O LEU A 4 4.128 -2.801 -1.341 1.00 0.00 O ATOM 30 CB LEU A 4 0.708 -2.583 -1.736 1.00 0.00 C ATOM 31 CG LEU A 4 -0.492 -3.513 -1.920 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.790 -2.715 -2.059 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.274 -4.462 -3.100 1.00 0.00 C ATOM 0 H LEU A 4 0.497 -2.528 0.743 1.00 0.00 H new ATOM 0 HA LEU A 4 2.031 -4.098 -1.120 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.346 -1.625 -1.363 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.152 -2.397 -2.714 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.587 -4.128 -1.025 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.627 -3.401 -2.189 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.947 -2.117 -1.162 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.722 -2.058 -2.926 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.142 -5.112 -3.209 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.138 -3.882 -4.013 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.614 -5.069 -2.920 1.00 0.00 H new ATOM 45 N TYR A 5 3.029 -1.033 -0.459 1.00 0.00 N ATOM 46 CA TYR A 5 4.188 -0.156 -0.490 1.00 0.00 C ATOM 47 C TYR A 5 4.151 0.843 0.670 1.00 0.00 C ATOM 48 O TYR A 5 5.004 0.803 1.554 1.00 0.00 O ATOM 49 CB TYR A 5 4.101 0.612 -1.811 1.00 0.00 C ATOM 50 CG TYR A 5 2.961 0.154 -2.723 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.652 0.269 -2.302 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.243 -0.375 -3.966 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.580 -0.162 -3.161 1.00 0.00 C ATOM 54 CE2 TYR A 5 2.170 -0.806 -4.825 1.00 0.00 C ATOM 55 CZ TYR A 5 0.892 -0.679 -4.380 1.00 0.00 C ATOM 56 OH TYR A 5 -0.122 -1.085 -5.191 1.00 0.00 O ATOM 0 H TYR A 5 2.181 -0.606 -0.086 1.00 0.00 H new ATOM 0 HA TYR A 5 5.108 -0.733 -0.402 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.976 1.673 -1.595 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.045 0.505 -2.345 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.432 0.682 -1.329 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.268 -0.466 -4.295 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.449 -0.077 -2.845 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.376 -1.221 -5.801 1.00 0.00 H new ATOM 0 HH TYR A 5 0.248 -1.431 -6.030 1.00 0.00 H new ATOM 66 N SER A 6 3.153 1.714 0.627 1.00 0.00 N ATOM 67 CA SER A 6 2.994 2.720 1.661 1.00 0.00 C ATOM 68 C SER A 6 1.511 2.898 1.995 1.00 0.00 C ATOM 69 O SER A 6 1.152 3.105 3.154 1.00 0.00 O ATOM 70 CB SER A 6 3.605 4.055 1.231 1.00 0.00 C ATOM 71 OG SER A 6 3.960 4.865 2.348 1.00 0.00 O ATOM 0 H SER A 6 2.447 1.743 -0.108 1.00 0.00 H new ATOM 0 HA SER A 6 3.522 2.380 2.552 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.490 3.869 0.622 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.894 4.594 0.604 1.00 0.00 H new ATOM 0 HG SER A 6 4.348 5.707 2.031 1.00 0.00 H new ATOM 77 N PHE A 7 0.690 2.810 0.959 1.00 0.00 N ATOM 78 CA PHE A 7 -0.746 2.959 1.127 1.00 0.00 C ATOM 79 C PHE A 7 -1.340 1.753 1.859 1.00 0.00 C ATOM 80 O PHE A 7 -2.138 1.913 2.780 1.00 0.00 O ATOM 81 CB PHE A 7 -1.354 3.040 -0.273 1.00 0.00 C ATOM 82 CG PHE A 7 -0.403 3.601 -1.334 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.235 4.781 -1.119 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.196 2.916 -2.491 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.118 5.301 -2.102 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.687 3.436 -3.474 1.00 0.00 C ATOM 87 CZ PHE A 7 1.325 4.617 -3.259 1.00 0.00 C ATOM 0 H PHE A 7 0.992 2.637 0.000 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.961 3.850 1.716 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.674 2.043 -0.577 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.247 3.663 -0.234 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.071 5.324 -0.200 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.703 1.978 -2.662 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.625 6.239 -1.931 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.852 2.893 -4.393 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.996 5.012 -4.007 1.00 0.00 H new ATOM 97 N GLY A 8 -0.926 0.573 1.420 1.00 0.00 N ATOM 98 CA GLY A 8 -1.407 -0.660 2.022 1.00 0.00 C ATOM 99 C GLY A 8 -2.846 -0.952 1.594 1.00 0.00 C ATOM 100 O GLY A 8 -3.707 -1.212 2.434 1.00 0.00 O ATOM 0 H GLY A 8 -0.263 0.444 0.655 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.761 -1.488 1.729 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.355 -0.583 3.108 1.00 0.00 H new ATOM 104 N LEU A 9 -3.064 -0.900 0.289 1.00 0.00 N ATOM 105 CA LEU A 9 -4.385 -1.157 -0.261 1.00 0.00 C ATOM 106 C LEU A 9 -4.749 -2.626 -0.036 1.00 0.00 C ATOM 107 O LEU A 9 -3.893 -3.434 0.320 1.00 0.00 O ATOM 108 CB LEU A 9 -4.449 -0.725 -1.727 1.00 0.00 C ATOM 109 CG LEU A 9 -4.321 0.777 -1.990 1.00 0.00 C ATOM 110 CD1 LEU A 9 -4.679 1.585 -0.741 1.00 0.00 C ATOM 111 CD2 LEU A 9 -2.928 1.125 -2.517 1.00 0.00 C ATOM 0 H LEU A 9 -2.348 -0.684 -0.405 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.136 -0.559 0.256 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.656 -1.238 -2.271 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.396 -1.068 -2.145 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.036 1.049 -2.766 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.580 2.649 -0.955 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.707 1.368 -0.449 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.006 1.314 0.073 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.864 2.198 -2.696 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.178 0.834 -1.782 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.748 0.591 -3.450 1.00 0.00 H new HETATM 123 N NH2 A 10 -6.021 -2.928 -0.255 1.00 0.00 N TER 126 NH2 A 10