USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 86 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 CYS N :NH3+ 146:sc= 0.267 (180deg=0.0478) USER MOD Single : A 5 TYR OH : rot -117:sc= 1.18 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.802 -4.333 1.560 1.00 0.00 N ATOM 2 CA CYS A 1 -4.351 -4.259 1.543 1.00 0.00 C ATOM 3 C CYS A 1 -3.828 -4.787 2.881 1.00 0.00 C ATOM 4 O CYS A 1 -4.480 -4.631 3.911 1.00 0.00 O ATOM 5 CB CYS A 1 -3.859 -2.839 1.259 1.00 0.00 C ATOM 6 SG CYS A 1 -4.521 -2.090 -0.274 1.00 0.00 S ATOM 0 H1 CYS A 1 -6.197 -3.535 1.022 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.109 -5.228 1.128 1.00 0.00 H new ATOM 0 H3 CYS A 1 -6.140 -4.289 2.542 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.963 -4.876 0.732 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.125 -2.202 2.102 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.771 -2.852 1.200 1.00 0.00 H new ATOM 11 N PRO A 2 -2.624 -5.418 2.819 1.00 0.00 N ATOM 12 CA PRO A 2 -2.006 -5.970 4.012 1.00 0.00 C ATOM 13 C PRO A 2 -1.420 -4.861 4.888 1.00 0.00 C ATOM 14 O PRO A 2 -1.250 -3.731 4.435 1.00 0.00 O ATOM 15 CB PRO A 2 -0.956 -6.940 3.498 1.00 0.00 C ATOM 16 CG PRO A 2 -0.704 -6.554 2.050 1.00 0.00 C ATOM 17 CD PRO A 2 -1.823 -5.622 1.616 1.00 0.00 C ATOM 0 HA PRO A 2 -2.719 -6.483 4.657 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -0.040 -6.871 4.085 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.306 -7.970 3.572 1.00 0.00 H new ATOM 0 HG2 PRO A 2 0.264 -6.062 1.949 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.679 -7.441 1.417 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.428 -4.679 1.239 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.417 -6.062 0.815 1.00 0.00 H new ATOM 25 N GLU A 3 -1.127 -5.224 6.129 1.00 0.00 N ATOM 26 CA GLU A 3 -0.562 -4.274 7.073 1.00 0.00 C ATOM 27 C GLU A 3 0.782 -3.752 6.561 1.00 0.00 C ATOM 28 O GLU A 3 1.697 -4.532 6.301 1.00 0.00 O ATOM 29 CB GLU A 3 -0.414 -4.902 8.460 1.00 0.00 C ATOM 30 CG GLU A 3 -1.768 -4.996 9.167 1.00 0.00 C ATOM 31 CD GLU A 3 -1.670 -5.859 10.427 1.00 0.00 C ATOM 32 OE1 GLU A 3 -1.876 -7.084 10.293 1.00 0.00 O ATOM 33 OE2 GLU A 3 -1.392 -5.273 11.495 1.00 0.00 O ATOM 0 H GLU A 3 -1.270 -6.162 6.502 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.246 -3.430 7.163 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.022 -5.897 8.368 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.274 -4.307 9.061 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.114 -3.997 9.432 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.508 -5.420 8.488 1.00 0.00 H new ATOM 40 N GLY A 4 0.858 -2.436 6.432 1.00 0.00 N ATOM 41 CA GLY A 4 2.076 -1.800 5.956 1.00 0.00 C ATOM 42 C GLY A 4 1.926 -1.350 4.501 1.00 0.00 C ATOM 43 O GLY A 4 2.890 -0.897 3.886 1.00 0.00 O ATOM 0 H GLY A 4 0.097 -1.792 6.648 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.311 -0.941 6.584 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.911 -2.495 6.041 1.00 0.00 H new ATOM 47 N TYR A 5 0.710 -1.490 3.993 1.00 0.00 N ATOM 48 CA TYR A 5 0.422 -1.104 2.623 1.00 0.00 C ATOM 49 C TYR A 5 -0.891 -0.323 2.538 1.00 0.00 C ATOM 50 O TYR A 5 -1.778 -0.500 3.371 1.00 0.00 O ATOM 51 CB TYR A 5 0.277 -2.409 1.838 1.00 0.00 C ATOM 52 CG TYR A 5 1.609 -3.046 1.438 1.00 0.00 C ATOM 53 CD1 TYR A 5 2.399 -3.652 2.393 1.00 0.00 C ATOM 54 CD2 TYR A 5 2.021 -3.015 0.121 1.00 0.00 C ATOM 55 CE1 TYR A 5 3.653 -4.251 2.017 1.00 0.00 C ATOM 56 CE2 TYR A 5 3.275 -3.615 -0.256 1.00 0.00 C ATOM 57 CZ TYR A 5 4.029 -4.203 0.711 1.00 0.00 C ATOM 58 OH TYR A 5 5.213 -4.769 0.355 1.00 0.00 O ATOM 0 H TYR A 5 -0.087 -1.866 4.507 1.00 0.00 H new ATOM 0 HA TYR A 5 1.213 -0.466 2.230 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -0.289 -3.121 2.439 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.307 -2.217 0.938 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.076 -3.677 3.423 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.403 -2.541 -0.627 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.281 -4.728 2.755 1.00 0.00 H new ATOM 0 HE2 TYR A 5 3.609 -3.598 -1.283 1.00 0.00 H new ATOM 0 HH TYR A 5 5.813 -4.079 0.003 1.00 0.00 H new ATOM 68 N ILE A 6 -0.973 0.525 1.523 1.00 0.00 N ATOM 69 CA ILE A 6 -2.163 1.334 1.318 1.00 0.00 C ATOM 70 C ILE A 6 -2.396 1.518 -0.183 1.00 0.00 C ATOM 71 O ILE A 6 -1.534 1.187 -0.994 1.00 0.00 O ATOM 72 CB ILE A 6 -2.056 2.651 2.090 1.00 0.00 C ATOM 73 CG1 ILE A 6 -0.618 3.176 2.080 1.00 0.00 C ATOM 74 CG2 ILE A 6 -2.599 2.498 3.512 1.00 0.00 C ATOM 75 CD1 ILE A 6 -0.186 3.562 0.663 1.00 0.00 C ATOM 0 H ILE A 6 -0.235 0.669 0.834 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.041 0.828 1.718 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.675 3.394 1.587 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.538 4.042 2.737 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.054 2.414 2.474 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.511 3.448 4.039 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.647 2.201 3.471 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.026 1.736 4.040 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.839 3.932 0.683 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.244 2.688 0.014 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.845 4.341 0.281 1.00 0.00 H new ATOM 87 N LEU A 7 -3.568 2.045 -0.506 1.00 0.00 N ATOM 88 CA LEU A 7 -3.927 2.277 -1.895 1.00 0.00 C ATOM 89 C LEU A 7 -3.291 3.586 -2.369 1.00 0.00 C ATOM 90 O LEU A 7 -3.101 4.510 -1.580 1.00 0.00 O ATOM 91 CB LEU A 7 -5.446 2.234 -2.071 1.00 0.00 C ATOM 92 CG LEU A 7 -5.968 1.311 -3.175 1.00 0.00 C ATOM 93 CD1 LEU A 7 -5.860 -0.157 -2.757 1.00 0.00 C ATOM 94 CD2 LEU A 7 -7.394 1.689 -3.577 1.00 0.00 C ATOM 0 H LEU A 7 -4.281 2.318 0.170 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.533 1.482 -2.528 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.893 1.926 -1.126 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -5.797 3.246 -2.275 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.340 1.443 -4.056 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.237 -0.792 -3.558 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.817 -0.403 -2.559 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -6.449 -0.323 -1.855 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.741 1.018 -4.363 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.051 1.604 -2.711 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.409 2.715 -3.944 1.00 0.00 H new ATOM 106 N ASP A 8 -2.978 3.621 -3.656 1.00 0.00 N ATOM 107 CA ASP A 8 -2.366 4.801 -4.245 1.00 0.00 C ATOM 108 C ASP A 8 -2.885 4.980 -5.674 1.00 0.00 C ATOM 109 O ASP A 8 -3.609 5.932 -5.960 1.00 0.00 O ATOM 110 CB ASP A 8 -0.845 4.659 -4.308 1.00 0.00 C ATOM 111 CG ASP A 8 -0.152 5.571 -5.324 1.00 0.00 C ATOM 112 OD1 ASP A 8 -0.458 6.783 -5.298 1.00 0.00 O ATOM 113 OD2 ASP A 8 0.667 5.036 -6.102 1.00 0.00 O ATOM 0 H ASP A 8 -3.136 2.852 -4.307 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.622 5.660 -3.624 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.435 4.864 -3.319 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.601 3.624 -4.546 1.00 0.00 H new ATOM 118 N ASP A 9 -2.493 4.049 -6.532 1.00 0.00 N ATOM 119 CA ASP A 9 -2.910 4.092 -7.923 1.00 0.00 C ATOM 120 C ASP A 9 -3.923 2.975 -8.182 1.00 0.00 C ATOM 121 O ASP A 9 -3.791 2.224 -9.147 1.00 0.00 O ATOM 122 CB ASP A 9 -1.720 3.877 -8.861 1.00 0.00 C ATOM 123 CG ASP A 9 -1.010 2.530 -8.708 1.00 0.00 C ATOM 124 OD1 ASP A 9 -1.179 1.919 -7.630 1.00 0.00 O ATOM 125 OD2 ASP A 9 -0.315 2.142 -9.671 1.00 0.00 O ATOM 0 H ASP A 9 -1.892 3.261 -6.291 1.00 0.00 H new ATOM 0 HA ASP A 9 -3.348 5.072 -8.114 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.066 3.973 -9.890 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.995 4.674 -8.692 1.00 0.00 H new ATOM 130 N GLY A 10 -4.911 2.901 -7.303 1.00 0.00 N ATOM 131 CA GLY A 10 -5.947 1.888 -7.425 1.00 0.00 C ATOM 132 C GLY A 10 -5.513 0.578 -6.765 1.00 0.00 C ATOM 133 O GLY A 10 -6.292 -0.049 -6.049 1.00 0.00 O ATOM 0 H GLY A 10 -5.017 3.525 -6.503 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.867 2.246 -6.962 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.168 1.713 -8.478 1.00 0.00 H new ATOM 137 N PHE A 11 -4.269 0.203 -7.030 1.00 0.00 N ATOM 138 CA PHE A 11 -3.722 -1.022 -6.472 1.00 0.00 C ATOM 139 C PHE A 11 -3.044 -0.755 -5.126 1.00 0.00 C ATOM 140 O PHE A 11 -2.831 0.397 -4.752 1.00 0.00 O ATOM 141 CB PHE A 11 -2.677 -1.537 -7.462 1.00 0.00 C ATOM 142 CG PHE A 11 -3.239 -1.863 -8.848 1.00 0.00 C ATOM 143 CD1 PHE A 11 -4.134 -2.876 -8.997 1.00 0.00 C ATOM 144 CD2 PHE A 11 -2.844 -1.140 -9.929 1.00 0.00 C ATOM 145 CE1 PHE A 11 -4.656 -3.178 -10.282 1.00 0.00 C ATOM 146 CE2 PHE A 11 -3.366 -1.442 -11.215 1.00 0.00 C ATOM 147 CZ PHE A 11 -4.262 -2.455 -11.364 1.00 0.00 C ATOM 0 H PHE A 11 -3.625 0.726 -7.623 1.00 0.00 H new ATOM 0 HA PHE A 11 -4.520 -1.746 -6.310 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.891 -0.789 -7.567 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.212 -2.433 -7.050 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.448 -3.451 -8.138 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.133 -0.336 -9.810 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.367 -3.983 -10.400 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.052 -0.868 -12.074 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.660 -2.685 -12.341 1.00 0.00 H new ATOM 157 N CYS A 12 -2.725 -1.839 -4.435 1.00 0.00 N ATOM 158 CA CYS A 12 -2.076 -1.738 -3.139 1.00 0.00 C ATOM 159 C CYS A 12 -0.582 -1.500 -3.368 1.00 0.00 C ATOM 160 O CYS A 12 0.020 -2.111 -4.250 1.00 0.00 O ATOM 161 CB CYS A 12 -2.332 -2.977 -2.279 1.00 0.00 C ATOM 162 SG CYS A 12 -4.090 -3.281 -1.874 1.00 0.00 S ATOM 0 H CYS A 12 -2.904 -2.793 -4.749 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.496 -0.899 -2.584 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.937 -3.850 -2.798 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.771 -2.879 -1.349 1.00 0.00 H new ATOM 167 N THR A 13 -0.027 -0.610 -2.557 1.00 0.00 N ATOM 168 CA THR A 13 1.386 -0.284 -2.661 1.00 0.00 C ATOM 169 C THR A 13 2.009 -0.168 -1.268 1.00 0.00 C ATOM 170 O THR A 13 1.297 -0.019 -0.276 1.00 0.00 O ATOM 171 CB THR A 13 1.517 0.993 -3.492 1.00 0.00 C ATOM 172 OG1 THR A 13 2.882 1.003 -3.901 1.00 0.00 O ATOM 173 CG2 THR A 13 1.371 2.260 -2.647 1.00 0.00 C ATOM 0 H THR A 13 -0.529 -0.106 -1.826 1.00 0.00 H new ATOM 0 HA THR A 13 1.939 -1.076 -3.167 1.00 0.00 H new ATOM 0 HB THR A 13 0.762 0.993 -4.278 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.054 1.798 -4.447 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.472 3.137 -3.286 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.390 2.269 -2.171 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.146 2.278 -1.881 1.00 0.00 H new ATOM 181 N ASP A 14 3.332 -0.242 -1.239 1.00 0.00 N ATOM 182 CA ASP A 14 4.059 -0.148 0.016 1.00 0.00 C ATOM 183 C ASP A 14 3.905 1.265 0.584 1.00 0.00 C ATOM 184 O ASP A 14 3.919 2.242 -0.162 1.00 0.00 O ATOM 185 CB ASP A 14 5.551 -0.415 -0.190 1.00 0.00 C ATOM 186 CG ASP A 14 5.875 -1.624 -1.070 1.00 0.00 C ATOM 187 OD1 ASP A 14 5.436 -1.610 -2.239 1.00 0.00 O ATOM 188 OD2 ASP A 14 6.556 -2.536 -0.551 1.00 0.00 O ATOM 0 H ASP A 14 3.919 -0.366 -2.064 1.00 0.00 H new ATOM 0 HA ASP A 14 3.651 -0.893 0.699 1.00 0.00 H new ATOM 0 HB2 ASP A 14 6.006 0.471 -0.634 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.017 -0.558 0.785 1.00 0.00 H new