USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 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 ALA N :NH3+ 145:sc= 0.0567 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.875 4.164 4.233 1.00 0.00 N ATOM 2 CA ALA A 1 -2.539 4.262 2.945 1.00 0.00 C ATOM 3 C ALA A 1 -3.711 3.278 2.905 1.00 0.00 C ATOM 4 O ALA A 1 -3.632 2.189 3.471 1.00 0.00 O ATOM 5 CB ALA A 1 -1.527 4.008 1.826 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.853 4.309 4.108 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.252 4.891 4.874 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.044 3.222 4.640 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.943 5.264 2.797 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.027 4.082 0.860 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.731 4.750 1.880 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.102 3.011 1.939 1.00 0.00 H new ATOM 11 N LYS A 2 -4.772 3.697 2.229 1.00 0.00 N ATOM 12 CA LYS A 2 -5.957 2.867 2.108 1.00 0.00 C ATOM 13 C LYS A 2 -5.619 1.619 1.290 1.00 0.00 C ATOM 14 O LYS A 2 -6.237 0.570 1.469 1.00 0.00 O ATOM 15 CB LYS A 2 -7.123 3.678 1.539 1.00 0.00 C ATOM 16 CG LYS A 2 -7.184 3.555 0.015 1.00 0.00 C ATOM 17 CD LYS A 2 -8.034 4.673 -0.592 1.00 0.00 C ATOM 18 CE LYS A 2 -7.459 5.131 -1.934 1.00 0.00 C ATOM 19 NZ LYS A 2 -7.490 6.607 -2.035 1.00 0.00 N ATOM 0 H LYS A 2 -4.834 4.601 1.760 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.285 2.526 3.090 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.060 3.329 1.973 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.013 4.726 1.819 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.176 3.595 -0.397 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.602 2.586 -0.259 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -9.057 4.323 -0.731 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.077 5.517 0.097 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.434 4.775 -2.038 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.033 4.693 -2.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.096 6.901 -2.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.472 6.940 -1.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.923 7.020 -1.267 1.00 0.00 H new ATOM 32 N PHE A 3 -4.640 1.773 0.411 1.00 0.00 N ATOM 33 CA PHE A 3 -4.213 0.671 -0.434 1.00 0.00 C ATOM 34 C PHE A 3 -3.641 -0.474 0.405 1.00 0.00 C ATOM 35 O PHE A 3 -3.741 -1.638 0.021 1.00 0.00 O ATOM 36 CB PHE A 3 -3.115 1.212 -1.352 1.00 0.00 C ATOM 37 CG PHE A 3 -3.612 1.626 -2.738 1.00 0.00 C ATOM 38 CD1 PHE A 3 -4.649 2.498 -2.856 1.00 0.00 C ATOM 39 CD2 PHE A 3 -3.016 1.124 -3.853 1.00 0.00 C ATOM 40 CE1 PHE A 3 -5.111 2.883 -4.143 1.00 0.00 C ATOM 41 CE2 PHE A 3 -3.478 1.510 -5.139 1.00 0.00 C ATOM 42 CZ PHE A 3 -4.515 2.381 -5.257 1.00 0.00 C ATOM 0 H PHE A 3 -4.130 2.644 0.266 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.062 0.284 -0.998 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -2.646 2.072 -0.873 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.343 0.451 -1.466 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -5.121 2.898 -1.971 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -2.192 0.432 -3.760 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.935 3.574 -4.236 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.005 1.111 -6.024 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.865 2.674 -6.236 1.00 0.00 H new ATOM 52 N ASP A 4 -3.056 -0.103 1.535 1.00 0.00 N ATOM 53 CA ASP A 4 -2.470 -1.084 2.431 1.00 0.00 C ATOM 54 C ASP A 4 -3.555 -1.636 3.357 1.00 0.00 C ATOM 55 O ASP A 4 -3.404 -2.719 3.921 1.00 0.00 O ATOM 56 CB ASP A 4 -1.381 -0.453 3.301 1.00 0.00 C ATOM 57 CG ASP A 4 -0.295 -1.420 3.780 1.00 0.00 C ATOM 58 OD1 ASP A 4 0.188 -2.268 3.015 1.00 0.00 O ATOM 59 OD2 ASP A 4 0.059 -1.275 5.012 1.00 0.00 O ATOM 0 H ASP A 4 -2.976 0.864 1.850 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.033 -1.877 1.824 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.908 0.351 2.738 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.851 0.002 4.173 1.00 0.00 H new ATOM 65 N LYS A 5 -4.625 -0.866 3.487 1.00 0.00 N ATOM 66 CA LYS A 5 -5.735 -1.264 4.335 1.00 0.00 C ATOM 67 C LYS A 5 -6.542 -2.358 3.632 1.00 0.00 C ATOM 68 O LYS A 5 -7.238 -3.135 4.283 1.00 0.00 O ATOM 69 CB LYS A 5 -6.569 -0.045 4.734 1.00 0.00 C ATOM 70 CG LYS A 5 -7.823 -0.465 5.504 1.00 0.00 C ATOM 71 CD LYS A 5 -8.715 0.742 5.802 1.00 0.00 C ATOM 72 CE LYS A 5 -9.416 0.585 7.152 1.00 0.00 C ATOM 73 NZ LYS A 5 -9.687 1.911 7.752 1.00 0.00 N ATOM 0 H LYS A 5 -4.747 0.032 3.019 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.367 -1.689 5.269 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.968 0.625 5.349 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.855 0.512 3.842 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.381 -1.199 4.923 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.536 -0.948 6.438 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.114 1.651 5.804 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -9.459 0.853 5.013 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -10.351 0.040 7.022 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.794 -0.005 7.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.163 1.787 8.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.790 2.418 7.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -10.298 2.461 7.116 1.00 0.00 H new ATOM 86 N PHE A 6 -6.421 -2.382 2.313 1.00 0.00 N ATOM 87 CA PHE A 6 -7.131 -3.368 1.516 1.00 0.00 C ATOM 88 C PHE A 6 -6.795 -4.789 1.973 1.00 0.00 C ATOM 89 O PHE A 6 -7.675 -5.646 2.046 1.00 0.00 O ATOM 90 CB PHE A 6 -6.668 -3.189 0.068 1.00 0.00 C ATOM 91 CG PHE A 6 -6.504 -4.501 -0.700 1.00 0.00 C ATOM 92 CD1 PHE A 6 -7.600 -5.225 -1.052 1.00 0.00 C ATOM 93 CD2 PHE A 6 -5.262 -4.946 -1.029 1.00 0.00 C ATOM 94 CE1 PHE A 6 -7.448 -6.443 -1.766 1.00 0.00 C ATOM 95 CE2 PHE A 6 -5.110 -6.164 -1.742 1.00 0.00 C ATOM 96 CZ PHE A 6 -6.205 -6.888 -2.095 1.00 0.00 C ATOM 0 H PHE A 6 -5.843 -1.735 1.777 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.207 -3.226 1.621 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.387 -2.560 -0.457 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.717 -2.657 0.065 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.587 -4.873 -0.788 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.391 -4.373 -0.748 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.319 -7.016 -2.048 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.123 -6.516 -2.004 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.088 -7.815 -2.636 1.00 0.00 H new ATOM 106 N TYR A 7 -5.521 -4.995 2.271 1.00 0.00 N ATOM 107 CA TYR A 7 -5.059 -6.297 2.720 1.00 0.00 C ATOM 108 C TYR A 7 -5.578 -6.609 4.125 1.00 0.00 C ATOM 109 O TYR A 7 -5.722 -7.774 4.493 1.00 0.00 O ATOM 110 CB TYR A 7 -3.532 -6.211 2.761 1.00 0.00 C ATOM 111 CG TYR A 7 -2.825 -7.510 2.369 1.00 0.00 C ATOM 112 CD1 TYR A 7 -2.602 -7.799 1.038 1.00 0.00 C ATOM 113 CD2 TYR A 7 -2.409 -8.391 3.346 1.00 0.00 C ATOM 114 CE1 TYR A 7 -1.936 -9.022 0.668 1.00 0.00 C ATOM 115 CE2 TYR A 7 -1.743 -9.614 2.976 1.00 0.00 C ATOM 116 CZ TYR A 7 -1.540 -9.869 1.656 1.00 0.00 C ATOM 117 OH TYR A 7 -0.911 -11.023 1.307 1.00 0.00 O ATOM 0 H TYR A 7 -4.794 -4.282 2.210 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.416 -7.082 2.053 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -3.205 -5.415 2.092 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.221 -5.929 3.767 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.927 -7.108 0.274 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.582 -8.164 4.388 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -1.755 -9.261 -0.370 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.412 -10.313 3.730 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.684 -11.529 2.115 1.00 0.00 H new ATOM 127 N GLY A 8 -5.847 -5.547 4.871 1.00 0.00 N ATOM 128 CA GLY A 8 -6.346 -5.693 6.228 1.00 0.00 C ATOM 129 C GLY A 8 -7.827 -6.079 6.227 1.00 0.00 C ATOM 130 O GLY A 8 -8.304 -6.723 7.160 1.00 0.00 O ATOM 0 H GLY A 8 -5.729 -4.582 4.561 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.768 -6.454 6.752 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.210 -4.758 6.772 1.00 0.00 H new ATOM 134 N LEU A 9 -8.512 -5.668 5.170 1.00 0.00 N ATOM 135 CA LEU A 9 -9.929 -5.962 5.036 1.00 0.00 C ATOM 136 C LEU A 9 -10.101 -7.345 4.404 1.00 0.00 C ATOM 137 O LEU A 9 -11.155 -7.966 4.538 1.00 0.00 O ATOM 138 CB LEU A 9 -10.639 -4.844 4.270 1.00 0.00 C ATOM 139 CG LEU A 9 -11.656 -4.026 5.067 1.00 0.00 C ATOM 140 CD1 LEU A 9 -11.721 -2.584 4.558 1.00 0.00 C ATOM 141 CD2 LEU A 9 -13.030 -4.700 5.055 1.00 0.00 C ATOM 0 H LEU A 9 -8.112 -5.134 4.398 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.405 -5.997 6.016 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.884 -4.164 3.877 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.148 -5.285 3.413 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.325 -3.986 6.105 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.452 -2.025 5.142 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.741 -2.118 4.660 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -12.016 -2.581 3.509 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -13.735 -4.099 5.629 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -13.382 -4.790 4.027 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -12.953 -5.692 5.500 1.00 0.00 H new ATOM 153 N MET A 10 -9.050 -7.787 3.730 1.00 0.00 N ATOM 154 CA MET A 10 -9.071 -9.086 3.078 1.00 0.00 C ATOM 155 C MET A 10 -8.822 -10.209 4.086 1.00 0.00 C ATOM 156 O MET A 10 -9.256 -10.126 5.234 1.00 0.00 O ATOM 157 CB MET A 10 -7.996 -9.127 1.990 1.00 0.00 C ATOM 158 CG MET A 10 -8.288 -10.234 0.974 1.00 0.00 C ATOM 159 SD MET A 10 -6.770 -10.770 0.203 1.00 0.00 S ATOM 160 CE MET A 10 -7.408 -11.371 -1.353 1.00 0.00 C ATOM 0 H MET A 10 -8.178 -7.269 3.621 1.00 0.00 H new ATOM 0 HA MET A 10 -10.055 -9.234 2.634 1.00 0.00 H new ATOM 0 HB2 MET A 10 -7.951 -8.164 1.481 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.019 -9.294 2.444 1.00 0.00 H new ATOM 0 HG2 MET A 10 -8.771 -11.076 1.470 1.00 0.00 H new ATOM 0 HG3 MET A 10 -8.982 -9.870 0.216 1.00 0.00 H new ATOM 0 HE1 MET A 10 -6.586 -11.746 -1.963 1.00 0.00 H new ATOM 0 HE2 MET A 10 -8.119 -12.176 -1.168 1.00 0.00 H new ATOM 0 HE3 MET A 10 -7.909 -10.558 -1.879 1.00 0.00 H new TER 170 MET A 10