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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 170:sc= -0.103 (180deg=-0.166) 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 -2.004 5.005 4.014 1.00 0.00 N ATOM 2 CA ALA A 1 -2.206 4.289 2.767 1.00 0.00 C ATOM 3 C ALA A 1 -3.484 3.454 2.864 1.00 0.00 C ATOM 4 O ALA A 1 -3.633 2.645 3.778 1.00 0.00 O ATOM 5 CB ALA A 1 -0.973 3.435 2.461 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.136 5.574 3.951 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.816 5.631 4.190 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.916 4.324 4.795 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.331 4.988 1.940 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.126 2.898 1.525 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.098 4.078 2.372 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -0.816 2.720 3.268 1.00 0.00 H new ATOM 11 N LYS A 2 -4.374 3.679 1.909 1.00 0.00 N ATOM 12 CA LYS A 2 -5.635 2.957 1.875 1.00 0.00 C ATOM 13 C LYS A 2 -5.432 1.619 1.162 1.00 0.00 C ATOM 14 O LYS A 2 -6.194 0.676 1.376 1.00 0.00 O ATOM 15 CB LYS A 2 -6.733 3.825 1.256 1.00 0.00 C ATOM 16 CG LYS A 2 -7.680 4.361 2.331 1.00 0.00 C ATOM 17 CD LYS A 2 -7.142 5.656 2.940 1.00 0.00 C ATOM 18 CE LYS A 2 -7.093 5.567 4.467 1.00 0.00 C ATOM 19 NZ LYS A 2 -5.857 4.883 4.906 1.00 0.00 N ATOM 0 H LYS A 2 -4.247 4.351 1.152 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.973 2.731 2.886 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.282 4.657 0.716 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.296 3.241 0.529 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.664 4.540 1.897 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.808 3.613 3.113 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.143 5.857 2.552 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -7.774 6.492 2.641 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.134 6.568 4.897 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.965 5.026 4.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.754 4.979 5.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.910 3.875 4.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.036 5.314 4.435 1.00 0.00 H new ATOM 32 N PHE A 3 -4.403 1.578 0.329 1.00 0.00 N ATOM 33 CA PHE A 3 -4.091 0.371 -0.417 1.00 0.00 C ATOM 34 C PHE A 3 -3.627 -0.747 0.518 1.00 0.00 C ATOM 35 O PHE A 3 -3.778 -1.926 0.204 1.00 0.00 O ATOM 36 CB PHE A 3 -2.955 0.721 -1.379 1.00 0.00 C ATOM 37 CG PHE A 3 -3.267 1.892 -2.313 1.00 0.00 C ATOM 38 CD1 PHE A 3 -4.289 1.795 -3.205 1.00 0.00 C ATOM 39 CD2 PHE A 3 -2.523 3.029 -2.251 1.00 0.00 C ATOM 40 CE1 PHE A 3 -4.579 2.882 -4.072 1.00 0.00 C ATOM 41 CE2 PHE A 3 -2.813 4.116 -3.118 1.00 0.00 C ATOM 42 CZ PHE A 3 -3.835 4.019 -4.010 1.00 0.00 C ATOM 0 H PHE A 3 -3.774 2.362 0.154 1.00 0.00 H new ATOM 0 HA PHE A 3 -4.978 0.021 -0.946 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -2.063 0.960 -0.800 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.719 -0.157 -1.980 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -4.880 0.892 -3.254 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -1.712 3.105 -1.542 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.390 2.806 -4.781 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.222 5.019 -3.069 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.056 4.845 -4.670 1.00 0.00 H new ATOM 52 N ASP A 4 -3.070 -0.336 1.649 1.00 0.00 N ATOM 53 CA ASP A 4 -2.583 -1.289 2.632 1.00 0.00 C ATOM 54 C ASP A 4 -3.739 -1.717 3.538 1.00 0.00 C ATOM 55 O ASP A 4 -3.686 -2.779 4.157 1.00 0.00 O ATOM 56 CB ASP A 4 -1.499 -0.664 3.513 1.00 0.00 C ATOM 57 CG ASP A 4 -0.293 -1.565 3.790 1.00 0.00 C ATOM 58 OD1 ASP A 4 -0.081 -2.016 4.925 1.00 0.00 O ATOM 59 OD2 ASP A 4 0.458 -1.802 2.768 1.00 0.00 O ATOM 0 H ASP A 4 -2.946 0.643 1.906 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.167 -2.143 2.097 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.148 0.252 3.037 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.946 -0.377 4.465 1.00 0.00 H new ATOM 65 N LYS A 5 -4.756 -0.869 3.586 1.00 0.00 N ATOM 66 CA LYS A 5 -5.923 -1.148 4.406 1.00 0.00 C ATOM 67 C LYS A 5 -6.776 -2.219 3.725 1.00 0.00 C ATOM 68 O LYS A 5 -7.474 -2.979 4.394 1.00 0.00 O ATOM 69 CB LYS A 5 -6.685 0.145 4.708 1.00 0.00 C ATOM 70 CG LYS A 5 -6.697 0.436 6.211 1.00 0.00 C ATOM 71 CD LYS A 5 -5.594 1.426 6.585 1.00 0.00 C ATOM 72 CE LYS A 5 -4.246 0.717 6.736 1.00 0.00 C ATOM 73 NZ LYS A 5 -3.520 1.229 7.920 1.00 0.00 N ATOM 0 H LYS A 5 -4.796 0.011 3.071 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.622 -1.549 5.374 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.222 0.977 4.177 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.708 0.062 4.342 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.667 0.841 6.499 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.561 -0.492 6.766 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.519 2.198 5.819 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.852 1.927 7.518 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.403 -0.357 6.835 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.645 0.871 5.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.608 0.737 8.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.354 2.250 7.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.088 1.060 8.775 1.00 0.00 H new ATOM 86 N PHE A 6 -6.692 -2.246 2.403 1.00 0.00 N ATOM 87 CA PHE A 6 -7.447 -3.213 1.624 1.00 0.00 C ATOM 88 C PHE A 6 -7.019 -4.642 1.961 1.00 0.00 C ATOM 89 O PHE A 6 -7.840 -5.559 1.946 1.00 0.00 O ATOM 90 CB PHE A 6 -7.141 -2.935 0.151 1.00 0.00 C ATOM 91 CG PHE A 6 -8.223 -2.125 -0.567 1.00 0.00 C ATOM 92 CD1 PHE A 6 -9.332 -2.747 -1.048 1.00 0.00 C ATOM 93 CD2 PHE A 6 -8.075 -0.782 -0.724 1.00 0.00 C ATOM 94 CE1 PHE A 6 -10.336 -1.994 -1.714 1.00 0.00 C ATOM 95 CE2 PHE A 6 -9.078 -0.029 -1.389 1.00 0.00 C ATOM 96 CZ PHE A 6 -10.187 -0.652 -1.870 1.00 0.00 C ATOM 0 H PHE A 6 -6.112 -1.613 1.851 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.511 -3.120 1.844 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.194 -2.399 0.082 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.008 -3.885 -0.367 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.450 -3.813 -0.924 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.194 -0.288 -0.342 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -11.217 -2.488 -2.096 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.960 1.037 -1.513 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.950 -0.080 -2.377 1.00 0.00 H new ATOM 106 N TYR A 7 -5.736 -4.788 2.257 1.00 0.00 N ATOM 107 CA TYR A 7 -5.190 -6.091 2.597 1.00 0.00 C ATOM 108 C TYR A 7 -5.598 -6.504 4.012 1.00 0.00 C ATOM 109 O TYR A 7 -5.664 -7.693 4.321 1.00 0.00 O ATOM 110 CB TYR A 7 -3.668 -5.938 2.541 1.00 0.00 C ATOM 111 CG TYR A 7 -3.068 -6.198 1.159 1.00 0.00 C ATOM 112 CD1 TYR A 7 -2.967 -5.168 0.246 1.00 0.00 C ATOM 113 CD2 TYR A 7 -2.624 -7.461 0.825 1.00 0.00 C ATOM 114 CE1 TYR A 7 -2.401 -5.412 -1.056 1.00 0.00 C ATOM 115 CE2 TYR A 7 -2.059 -7.705 -0.476 1.00 0.00 C ATOM 116 CZ TYR A 7 -1.974 -6.668 -1.353 1.00 0.00 C ATOM 117 OH TYR A 7 -1.440 -6.899 -2.582 1.00 0.00 O ATOM 0 H TYR A 7 -5.059 -4.025 2.268 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.559 -6.853 1.911 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -3.403 -4.929 2.857 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.217 -6.625 3.257 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.312 -4.179 0.508 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.700 -8.267 1.540 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.318 -4.615 -1.780 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.710 -8.690 -0.750 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.178 -7.841 -2.653 1.00 0.00 H new ATOM 127 N GLY A 8 -5.860 -5.499 4.835 1.00 0.00 N ATOM 128 CA GLY A 8 -6.260 -5.743 6.210 1.00 0.00 C ATOM 129 C GLY A 8 -7.720 -6.196 6.285 1.00 0.00 C ATOM 130 O GLY A 8 -8.103 -6.915 7.206 1.00 0.00 O ATOM 0 H GLY A 8 -5.803 -4.514 4.576 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.616 -6.505 6.650 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.127 -4.835 6.798 1.00 0.00 H new ATOM 134 N LEU A 9 -8.493 -5.756 5.304 1.00 0.00 N ATOM 135 CA LEU A 9 -9.902 -6.106 5.247 1.00 0.00 C ATOM 136 C LEU A 9 -10.059 -7.457 4.544 1.00 0.00 C ATOM 137 O LEU A 9 -11.075 -8.131 4.707 1.00 0.00 O ATOM 138 CB LEU A 9 -10.710 -4.979 4.602 1.00 0.00 C ATOM 139 CG LEU A 9 -11.206 -3.882 5.546 1.00 0.00 C ATOM 140 CD1 LEU A 9 -11.191 -2.517 4.857 1.00 0.00 C ATOM 141 CD2 LEU A 9 -12.586 -4.226 6.108 1.00 0.00 C ATOM 0 H LEU A 9 -8.170 -5.160 4.542 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.307 -6.220 6.253 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.096 -4.515 3.829 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.573 -5.418 4.102 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.520 -3.822 6.391 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.548 -1.756 5.550 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.174 -2.277 4.547 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.840 -2.544 3.982 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -12.916 -3.430 6.776 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -13.297 -4.330 5.288 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -12.530 -5.164 6.661 1.00 0.00 H new ATOM 153 N MET A 10 -9.039 -7.809 3.776 1.00 0.00 N ATOM 154 CA MET A 10 -9.051 -9.066 3.047 1.00 0.00 C ATOM 155 C MET A 10 -8.483 -10.201 3.902 1.00 0.00 C ATOM 156 O MET A 10 -9.225 -10.886 4.603 1.00 0.00 O ATOM 157 CB MET A 10 -8.221 -8.924 1.769 1.00 0.00 C ATOM 158 CG MET A 10 -9.051 -9.280 0.534 1.00 0.00 C ATOM 159 SD MET A 10 -9.852 -7.819 -0.106 1.00 0.00 S ATOM 160 CE MET A 10 -10.406 -8.436 -1.686 1.00 0.00 C ATOM 0 H MET A 10 -8.199 -7.246 3.642 1.00 0.00 H new ATOM 0 HA MET A 10 -10.083 -9.308 2.795 1.00 0.00 H new ATOM 0 HB2 MET A 10 -7.853 -7.902 1.682 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.348 -9.574 1.824 1.00 0.00 H new ATOM 0 HG2 MET A 10 -8.410 -9.718 -0.231 1.00 0.00 H new ATOM 0 HG3 MET A 10 -9.798 -10.031 0.792 1.00 0.00 H new ATOM 0 HE1 MET A 10 -10.931 -7.645 -2.222 1.00 0.00 H new ATOM 0 HE2 MET A 10 -9.546 -8.762 -2.271 1.00 0.00 H new ATOM 0 HE3 MET A 10 -11.080 -9.279 -1.532 1.00 0.00 H new TER 170 MET A 10