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+ -178:sc= 1.23 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -119:sc= 1.07 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 -7.231 0.130 -2.167 1.00 0.00 N ATOM 2 CA GLY A 1 -6.683 0.998 -3.235 1.00 0.00 C ATOM 3 C GLY A 1 -5.684 0.254 -4.090 1.00 0.00 C ATOM 4 O GLY A 1 -5.896 -0.911 -4.411 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.939 0.659 -1.619 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.679 -0.706 -2.594 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.461 -0.174 -1.537 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.496 1.366 -3.860 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.204 1.870 -2.788 1.00 0.00 H new ATOM 10 N CYS A 2 -4.595 0.918 -4.444 1.00 0.00 N ATOM 11 CA CYS A 2 -3.555 0.308 -5.256 1.00 0.00 C ATOM 12 C CYS A 2 -2.594 -0.485 -4.379 1.00 0.00 C ATOM 13 O CYS A 2 -2.775 -1.682 -4.168 1.00 0.00 O ATOM 14 CB CYS A 2 -2.809 1.386 -6.044 1.00 0.00 C ATOM 15 SG CYS A 2 -3.191 3.084 -5.493 1.00 0.00 S ATOM 0 H CYS A 2 -4.408 1.885 -4.180 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.015 -0.382 -5.963 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.736 1.215 -5.953 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.058 1.290 -7.101 1.00 0.00 H new ATOM 20 N CYS A 3 -1.585 0.194 -3.850 1.00 0.00 N ATOM 21 CA CYS A 3 -0.602 -0.443 -2.981 1.00 0.00 C ATOM 22 C CYS A 3 -1.137 -0.629 -1.570 1.00 0.00 C ATOM 23 O CYS A 3 -0.457 -0.348 -0.591 1.00 0.00 O ATOM 24 CB CYS A 3 0.691 0.371 -2.943 1.00 0.00 C ATOM 25 SG CYS A 3 2.024 -0.284 -3.994 1.00 0.00 S ATOM 0 H CYS A 3 -1.425 1.189 -4.008 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.393 -1.429 -3.397 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.471 1.393 -3.251 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.046 0.418 -1.914 1.00 0.00 H new ATOM 30 N SER A 4 -2.345 -1.134 -1.484 1.00 0.00 N ATOM 31 CA SER A 4 -2.978 -1.396 -0.204 1.00 0.00 C ATOM 32 C SER A 4 -2.527 -2.749 0.330 1.00 0.00 C ATOM 33 O SER A 4 -2.763 -3.090 1.485 1.00 0.00 O ATOM 34 CB SER A 4 -4.494 -1.356 -0.358 1.00 0.00 C ATOM 35 OG SER A 4 -4.933 -0.055 -0.722 1.00 0.00 O ATOM 0 H SER A 4 -2.918 -1.375 -2.293 1.00 0.00 H new ATOM 0 HA SER A 4 -2.682 -0.627 0.509 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.805 -2.074 -1.116 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.966 -1.655 0.578 1.00 0.00 H new ATOM 0 HG SER A 4 -5.534 0.293 -0.030 1.00 0.00 H new ATOM 41 N THR A 5 -1.880 -3.510 -0.536 1.00 0.00 N ATOM 42 CA THR A 5 -1.391 -4.823 -0.183 1.00 0.00 C ATOM 43 C THR A 5 0.122 -4.796 0.034 1.00 0.00 C ATOM 44 O THR A 5 0.863 -4.163 -0.723 1.00 0.00 O ATOM 45 CB THR A 5 -1.756 -5.859 -1.275 1.00 0.00 C ATOM 46 OG1 THR A 5 -1.327 -7.171 -0.889 1.00 0.00 O ATOM 47 CG2 THR A 5 -1.134 -5.495 -2.619 1.00 0.00 C ATOM 0 H THR A 5 -1.682 -3.233 -1.498 1.00 0.00 H new ATOM 0 HA THR A 5 -1.871 -5.120 0.749 1.00 0.00 H new ATOM 0 HB THR A 5 -2.841 -5.850 -1.382 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.567 -7.813 -1.589 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.410 -6.243 -3.362 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.498 -4.517 -2.935 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.049 -5.464 -2.521 1.00 0.00 H new ATOM 55 N PRO A 6 0.602 -5.479 1.084 1.00 0.00 N ATOM 56 CA PRO A 6 2.027 -5.545 1.406 1.00 0.00 C ATOM 57 C PRO A 6 2.789 -6.380 0.377 1.00 0.00 C ATOM 58 O PRO A 6 2.194 -7.184 -0.340 1.00 0.00 O ATOM 59 CB PRO A 6 2.067 -6.226 2.784 1.00 0.00 C ATOM 60 CG PRO A 6 0.655 -6.240 3.269 1.00 0.00 C ATOM 61 CD PRO A 6 -0.205 -6.245 2.042 1.00 0.00 C ATOM 0 HA PRO A 6 2.496 -4.561 1.403 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.465 -7.238 2.709 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.712 -5.680 3.472 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.463 -7.119 3.884 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.447 -5.367 3.888 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.402 -7.257 1.689 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -1.173 -5.777 2.223 1.00 0.00 H new ATOM 69 N PRO A 7 4.114 -6.194 0.274 1.00 0.00 N ATOM 70 CA PRO A 7 4.877 -5.265 1.086 1.00 0.00 C ATOM 71 C PRO A 7 5.206 -3.967 0.357 1.00 0.00 C ATOM 72 O PRO A 7 6.369 -3.681 0.069 1.00 0.00 O ATOM 73 CB PRO A 7 6.144 -6.073 1.352 1.00 0.00 C ATOM 74 CG PRO A 7 6.303 -6.967 0.148 1.00 0.00 C ATOM 75 CD PRO A 7 5.009 -6.901 -0.640 1.00 0.00 C ATOM 0 HA PRO A 7 4.341 -4.937 1.976 1.00 0.00 H new ATOM 0 HB2 PRO A 7 7.009 -5.421 1.475 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.053 -6.658 2.267 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.143 -6.640 -0.465 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.513 -7.991 0.456 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.134 -6.364 -1.580 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.634 -7.894 -0.887 1.00 0.00 H new ATOM 83 N CYS A 8 4.189 -3.179 0.069 1.00 0.00 N ATOM 84 CA CYS A 8 4.403 -1.913 -0.613 1.00 0.00 C ATOM 85 C CYS A 8 4.660 -0.816 0.393 1.00 0.00 C ATOM 86 O CYS A 8 4.280 -0.908 1.559 1.00 0.00 O ATOM 87 CB CYS A 8 3.228 -1.523 -1.498 1.00 0.00 C ATOM 88 SG CYS A 8 3.631 -0.261 -2.754 1.00 0.00 S ATOM 0 H CYS A 8 3.216 -3.387 0.293 1.00 0.00 H new ATOM 0 HA CYS A 8 5.273 -2.043 -1.256 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.854 -2.415 -2.001 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.421 -1.149 -0.868 1.00 0.00 H new ATOM 93 N ALA A 9 5.314 0.211 -0.084 1.00 0.00 N ATOM 94 CA ALA A 9 5.657 1.362 0.734 1.00 0.00 C ATOM 95 C ALA A 9 4.474 2.306 0.858 1.00 0.00 C ATOM 96 O ALA A 9 4.222 2.880 1.913 1.00 0.00 O ATOM 97 CB ALA A 9 6.859 2.087 0.151 1.00 0.00 C ATOM 0 H ALA A 9 5.628 0.280 -1.052 1.00 0.00 H new ATOM 0 HA ALA A 9 5.916 1.008 1.732 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.103 2.947 0.775 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.712 1.409 0.117 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.625 2.426 -0.858 1.00 0.00 H new ATOM 103 N VAL A 10 3.751 2.464 -0.239 1.00 0.00 N ATOM 104 CA VAL A 10 2.595 3.351 -0.262 1.00 0.00 C ATOM 105 C VAL A 10 1.328 2.595 0.098 1.00 0.00 C ATOM 106 O VAL A 10 0.413 2.484 -0.718 1.00 0.00 O ATOM 107 CB VAL A 10 2.397 4.020 -1.634 1.00 0.00 C ATOM 108 CG1 VAL A 10 1.609 5.316 -1.491 1.00 0.00 C ATOM 109 CG2 VAL A 10 3.729 4.267 -2.327 1.00 0.00 C ATOM 0 H VAL A 10 3.942 1.992 -1.123 1.00 0.00 H new ATOM 0 HA VAL A 10 2.791 4.128 0.477 1.00 0.00 H new ATOM 0 HB VAL A 10 1.822 3.337 -2.260 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.480 5.773 -2.472 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.631 5.102 -1.059 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.151 6.001 -0.840 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.554 4.740 -3.293 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.345 4.920 -1.709 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.243 3.318 -2.476 1.00 0.00 H new ATOM 119 N LEU A 11 1.278 2.073 1.315 1.00 0.00 N ATOM 120 CA LEU A 11 0.116 1.326 1.780 1.00 0.00 C ATOM 121 C LEU A 11 -1.146 2.178 1.691 1.00 0.00 C ATOM 122 O LEU A 11 -2.251 1.667 1.497 1.00 0.00 O ATOM 123 CB LEU A 11 0.327 0.844 3.216 1.00 0.00 C ATOM 124 CG LEU A 11 1.428 -0.202 3.392 1.00 0.00 C ATOM 125 CD1 LEU A 11 1.598 -0.557 4.862 1.00 0.00 C ATOM 126 CD2 LEU A 11 1.116 -1.448 2.575 1.00 0.00 C ATOM 0 H LEU A 11 2.029 2.153 2.000 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.008 0.457 1.134 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.562 1.705 3.841 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.611 0.428 3.585 1.00 0.00 H new ATOM 0 HG LEU A 11 2.365 0.221 3.030 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.386 -1.303 4.967 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.868 0.338 5.424 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.662 -0.960 5.249 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.910 -2.182 2.712 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.169 -1.873 2.907 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.045 -1.183 1.520 1.00 0.00 H new ATOM 138 N TYR A 12 -0.971 3.488 1.809 1.00 0.00 N ATOM 139 CA TYR A 12 -2.086 4.416 1.727 1.00 0.00 C ATOM 140 C TYR A 12 -2.234 4.934 0.304 1.00 0.00 C ATOM 141 O TYR A 12 -2.320 6.135 0.053 1.00 0.00 O ATOM 142 CB TYR A 12 -1.899 5.568 2.720 1.00 0.00 C ATOM 143 CG TYR A 12 -3.137 6.415 2.923 1.00 0.00 C ATOM 144 CD1 TYR A 12 -4.377 5.827 3.144 1.00 0.00 C ATOM 145 CD2 TYR A 12 -3.066 7.802 2.892 1.00 0.00 C ATOM 146 CE1 TYR A 12 -5.510 6.597 3.328 1.00 0.00 C ATOM 147 CE2 TYR A 12 -4.194 8.578 3.075 1.00 0.00 C ATOM 148 CZ TYR A 12 -5.413 7.972 3.292 1.00 0.00 C ATOM 149 OH TYR A 12 -6.538 8.743 3.474 1.00 0.00 O ATOM 0 H TYR A 12 -0.065 3.930 1.962 1.00 0.00 H new ATOM 0 HA TYR A 12 -3.003 3.891 1.994 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.590 5.158 3.682 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.088 6.207 2.371 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.456 4.750 3.172 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.113 8.281 2.722 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.466 6.124 3.499 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -4.121 9.655 3.048 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.297 9.691 3.421 1.00 0.00 H new ATOM 159 N CYS A 13 -2.258 4.002 -0.624 1.00 0.00 N ATOM 160 CA CYS A 13 -2.392 4.325 -2.034 1.00 0.00 C ATOM 161 C CYS A 13 -3.865 4.357 -2.426 1.00 0.00 C ATOM 162 O CYS A 13 -4.506 3.308 -2.566 1.00 0.00 O ATOM 163 CB CYS A 13 -1.633 3.302 -2.882 1.00 0.00 C ATOM 164 SG CYS A 13 -1.467 3.739 -4.644 1.00 0.00 S ATOM 0 H CYS A 13 -2.186 3.004 -0.428 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.964 5.311 -2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.637 3.169 -2.460 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.141 2.341 -2.807 1.00 0.00 H new HETATM 169 N NH2 A 14 -4.407 5.554 -2.585 1.00 0.00 N TER 172 NH2 A 14