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+ -164:sc= -0.0872 (180deg=-0.453) 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 -3.528 5.697 2.200 1.00 0.00 N ATOM 2 CA ALA A 1 -2.899 4.723 3.074 1.00 0.00 C ATOM 3 C ALA A 1 -3.760 3.458 3.123 1.00 0.00 C ATOM 4 O ALA A 1 -3.274 2.386 3.477 1.00 0.00 O ATOM 5 CB ALA A 1 -2.689 5.339 4.459 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.838 6.433 1.947 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.862 5.224 1.336 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.335 6.133 2.690 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.918 4.441 2.691 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.217 4.607 5.115 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.048 6.217 4.374 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.652 5.632 4.877 1.00 0.00 H new ATOM 11 N LYS A 2 -5.024 3.626 2.763 1.00 0.00 N ATOM 12 CA LYS A 2 -5.956 2.513 2.762 1.00 0.00 C ATOM 13 C LYS A 2 -5.524 1.491 1.709 1.00 0.00 C ATOM 14 O LYS A 2 -6.029 0.371 1.680 1.00 0.00 O ATOM 15 CB LYS A 2 -7.390 3.015 2.579 1.00 0.00 C ATOM 16 CG LYS A 2 -8.047 3.304 3.931 1.00 0.00 C ATOM 17 CD LYS A 2 -8.870 4.592 3.875 1.00 0.00 C ATOM 18 CE LYS A 2 -10.305 4.347 4.346 1.00 0.00 C ATOM 19 NZ LYS A 2 -10.425 4.604 5.799 1.00 0.00 N ATOM 0 H LYS A 2 -5.424 4.517 2.470 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.941 2.004 3.726 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -7.388 3.920 1.971 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.974 2.270 2.039 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.689 2.470 4.213 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.280 3.391 4.701 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.403 5.353 4.500 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.879 4.978 2.856 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -10.989 4.995 3.798 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -10.595 3.319 4.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.405 4.433 6.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.786 3.968 6.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.168 5.592 5.999 1.00 0.00 H new ATOM 32 N PHE A 3 -4.590 1.915 0.869 1.00 0.00 N ATOM 33 CA PHE A 3 -4.083 1.052 -0.184 1.00 0.00 C ATOM 34 C PHE A 3 -3.522 -0.248 0.396 1.00 0.00 C ATOM 35 O PHE A 3 -3.770 -1.328 -0.137 1.00 0.00 O ATOM 36 CB PHE A 3 -2.955 1.813 -0.883 1.00 0.00 C ATOM 37 CG PHE A 3 -3.369 2.462 -2.205 1.00 0.00 C ATOM 38 CD1 PHE A 3 -3.427 1.715 -3.340 1.00 0.00 C ATOM 39 CD2 PHE A 3 -3.677 3.786 -2.246 1.00 0.00 C ATOM 40 CE1 PHE A 3 -3.811 2.317 -4.568 1.00 0.00 C ATOM 41 CE2 PHE A 3 -4.061 4.388 -3.474 1.00 0.00 C ATOM 42 CZ PHE A 3 -4.120 3.641 -4.608 1.00 0.00 C ATOM 0 H PHE A 3 -4.172 2.845 0.897 1.00 0.00 H new ATOM 0 HA PHE A 3 -4.887 0.794 -0.873 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -2.582 2.586 -0.212 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.129 1.127 -1.070 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.181 0.664 -3.308 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.630 4.380 -1.345 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.858 1.724 -5.469 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -4.306 5.439 -3.507 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.412 4.099 -5.541 1.00 0.00 H new ATOM 52 N ASP A 4 -2.776 -0.101 1.481 1.00 0.00 N ATOM 53 CA ASP A 4 -2.177 -1.249 2.140 1.00 0.00 C ATOM 54 C ASP A 4 -3.187 -1.855 3.117 1.00 0.00 C ATOM 55 O ASP A 4 -3.008 -2.980 3.583 1.00 0.00 O ATOM 56 CB ASP A 4 -0.935 -0.843 2.935 1.00 0.00 C ATOM 57 CG ASP A 4 0.313 -1.686 2.661 1.00 0.00 C ATOM 58 OD1 ASP A 4 0.251 -2.923 2.619 1.00 0.00 O ATOM 59 OD2 ASP A 4 1.398 -1.010 2.484 1.00 0.00 O ATOM 0 H ASP A 4 -2.573 0.797 1.921 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.893 -1.968 1.372 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.706 0.200 2.715 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.168 -0.901 3.998 1.00 0.00 H new ATOM 65 N LYS A 5 -4.225 -1.083 3.399 1.00 0.00 N ATOM 66 CA LYS A 5 -5.263 -1.529 4.313 1.00 0.00 C ATOM 67 C LYS A 5 -6.148 -2.560 3.608 1.00 0.00 C ATOM 68 O LYS A 5 -6.904 -3.281 4.258 1.00 0.00 O ATOM 69 CB LYS A 5 -6.038 -0.333 4.870 1.00 0.00 C ATOM 70 CG LYS A 5 -5.101 0.644 5.582 1.00 0.00 C ATOM 71 CD LYS A 5 -5.892 1.667 6.400 1.00 0.00 C ATOM 72 CE LYS A 5 -5.243 3.050 6.325 1.00 0.00 C ATOM 73 NZ LYS A 5 -4.250 3.217 7.409 1.00 0.00 N ATOM 0 H LYS A 5 -4.370 -0.151 3.011 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.821 -2.024 5.178 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.555 0.179 4.059 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.802 -0.682 5.565 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.426 0.094 6.237 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.482 1.160 4.848 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.915 1.721 6.029 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.946 1.343 7.439 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.758 3.179 5.357 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.009 3.822 6.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.819 4.161 7.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.721 3.115 8.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.510 2.492 7.317 1.00 0.00 H new ATOM 86 N PHE A 6 -6.024 -2.596 2.290 1.00 0.00 N ATOM 87 CA PHE A 6 -6.803 -3.527 1.491 1.00 0.00 C ATOM 88 C PHE A 6 -6.604 -4.965 1.975 1.00 0.00 C ATOM 89 O PHE A 6 -7.536 -5.768 1.944 1.00 0.00 O ATOM 90 CB PHE A 6 -6.297 -3.412 0.051 1.00 0.00 C ATOM 91 CG PHE A 6 -5.068 -4.274 -0.248 1.00 0.00 C ATOM 92 CD1 PHE A 6 -3.883 -4.000 0.359 1.00 0.00 C ATOM 93 CD2 PHE A 6 -5.163 -5.314 -1.119 1.00 0.00 C ATOM 94 CE1 PHE A 6 -2.742 -4.800 0.082 1.00 0.00 C ATOM 95 CE2 PHE A 6 -4.023 -6.113 -1.397 1.00 0.00 C ATOM 96 CZ PHE A 6 -2.837 -5.840 -0.790 1.00 0.00 C ATOM 0 H PHE A 6 -5.396 -1.996 1.755 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.864 -3.289 1.570 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.100 -3.695 -0.629 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.056 -2.369 -0.156 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.809 -3.175 1.052 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.106 -5.532 -1.599 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.800 -4.583 0.563 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.098 -6.938 -2.090 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.970 -6.449 -1.000 1.00 0.00 H new ATOM 106 N TYR A 7 -5.385 -5.246 2.410 1.00 0.00 N ATOM 107 CA TYR A 7 -5.053 -6.572 2.901 1.00 0.00 C ATOM 108 C TYR A 7 -5.637 -6.803 4.296 1.00 0.00 C ATOM 109 O TYR A 7 -5.889 -7.942 4.687 1.00 0.00 O ATOM 110 CB TYR A 7 -3.526 -6.621 2.985 1.00 0.00 C ATOM 111 CG TYR A 7 -2.945 -8.035 2.938 1.00 0.00 C ATOM 112 CD1 TYR A 7 -2.788 -8.677 1.727 1.00 0.00 C ATOM 113 CD2 TYR A 7 -2.577 -8.669 4.108 1.00 0.00 C ATOM 114 CE1 TYR A 7 -2.241 -10.009 1.684 1.00 0.00 C ATOM 115 CE2 TYR A 7 -2.030 -10.001 4.064 1.00 0.00 C ATOM 116 CZ TYR A 7 -1.889 -10.605 2.854 1.00 0.00 C ATOM 117 OH TYR A 7 -1.372 -11.861 2.812 1.00 0.00 O ATOM 0 H TYR A 7 -4.615 -4.578 2.433 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.460 -7.338 2.241 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -3.108 -6.040 2.163 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.208 -6.139 3.909 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.075 -8.181 0.812 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.699 -8.166 5.056 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.113 -10.523 0.743 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.738 -10.508 4.972 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.165 -12.160 3.722 1.00 0.00 H new ATOM 127 N GLY A 8 -5.834 -5.705 5.010 1.00 0.00 N ATOM 128 CA GLY A 8 -6.383 -5.773 6.353 1.00 0.00 C ATOM 129 C GLY A 8 -7.892 -6.026 6.316 1.00 0.00 C ATOM 130 O GLY A 8 -8.450 -6.608 7.246 1.00 0.00 O ATOM 0 H GLY A 8 -5.623 -4.762 4.683 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.891 -6.569 6.911 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.180 -4.841 6.881 1.00 0.00 H new ATOM 134 N LEU A 9 -8.509 -5.575 5.234 1.00 0.00 N ATOM 135 CA LEU A 9 -9.942 -5.745 5.064 1.00 0.00 C ATOM 136 C LEU A 9 -10.220 -7.119 4.450 1.00 0.00 C ATOM 137 O LEU A 9 -11.329 -7.639 4.559 1.00 0.00 O ATOM 138 CB LEU A 9 -10.528 -4.582 4.262 1.00 0.00 C ATOM 139 CG LEU A 9 -10.872 -3.322 5.058 1.00 0.00 C ATOM 140 CD1 LEU A 9 -10.376 -2.066 4.339 1.00 0.00 C ATOM 141 CD2 LEU A 9 -12.369 -3.255 5.360 1.00 0.00 C ATOM 0 H LEU A 9 -8.043 -5.092 4.466 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.446 -5.721 6.030 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.817 -4.311 3.481 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.432 -4.930 3.763 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.353 -3.372 6.015 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.634 -1.185 4.926 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.294 -2.119 4.219 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.847 -1.998 3.358 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -12.586 -2.349 5.927 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.929 -3.240 4.425 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -12.662 -4.127 5.944 1.00 0.00 H new ATOM 153 N MET A 10 -9.193 -7.666 3.817 1.00 0.00 N ATOM 154 CA MET A 10 -9.312 -8.969 3.185 1.00 0.00 C ATOM 155 C MET A 10 -9.398 -10.081 4.231 1.00 0.00 C ATOM 156 O MET A 10 -10.284 -10.932 4.168 1.00 0.00 O ATOM 157 CB MET A 10 -8.100 -9.211 2.281 1.00 0.00 C ATOM 158 CG MET A 10 -8.517 -9.274 0.811 1.00 0.00 C ATOM 159 SD MET A 10 -8.507 -10.966 0.245 1.00 0.00 S ATOM 160 CE MET A 10 -9.222 -10.755 -1.377 1.00 0.00 C ATOM 0 H MET A 10 -8.275 -7.231 3.728 1.00 0.00 H new ATOM 0 HA MET A 10 -10.227 -8.982 2.593 1.00 0.00 H new ATOM 0 HB2 MET A 10 -7.371 -8.413 2.422 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.611 -10.143 2.564 1.00 0.00 H new ATOM 0 HG2 MET A 10 -9.512 -8.847 0.688 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.836 -8.675 0.206 1.00 0.00 H new ATOM 0 HE1 MET A 10 -9.289 -11.723 -1.874 1.00 0.00 H new ATOM 0 HE2 MET A 10 -10.219 -10.326 -1.282 1.00 0.00 H new ATOM 0 HE3 MET A 10 -8.594 -10.087 -1.967 1.00 0.00 H new TER 170 MET A 10