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+ 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 -133:sc= -2.43! (180deg=-5.39!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.099 4.948 4.125 1.00 0.00 N ATOM 2 CA ALA A 1 -2.215 4.174 2.901 1.00 0.00 C ATOM 3 C ALA A 1 -3.525 3.384 2.924 1.00 0.00 C ATOM 4 O ALA A 1 -3.745 2.566 3.816 1.00 0.00 O ATOM 5 CB ALA A 1 -0.990 3.268 2.752 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.209 5.486 4.112 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.901 5.606 4.197 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.104 4.306 4.943 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.242 4.832 2.032 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.077 2.687 1.834 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.088 3.879 2.711 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -0.932 2.592 3.605 1.00 0.00 H new ATOM 11 N LYS A 2 -4.361 3.656 1.933 1.00 0.00 N ATOM 12 CA LYS A 2 -5.643 2.982 1.830 1.00 0.00 C ATOM 13 C LYS A 2 -5.456 1.648 1.103 1.00 0.00 C ATOM 14 O LYS A 2 -6.262 0.732 1.261 1.00 0.00 O ATOM 15 CB LYS A 2 -6.680 3.898 1.175 1.00 0.00 C ATOM 16 CG LYS A 2 -6.975 5.111 2.059 1.00 0.00 C ATOM 17 CD LYS A 2 -7.846 4.720 3.254 1.00 0.00 C ATOM 18 CE LYS A 2 -8.017 5.897 4.217 1.00 0.00 C ATOM 19 NZ LYS A 2 -8.980 5.556 5.287 1.00 0.00 N ATOM 0 H LYS A 2 -4.175 4.334 1.194 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.034 2.754 2.822 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.314 4.231 0.204 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.600 3.342 0.995 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.039 5.544 2.413 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.480 5.879 1.472 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.823 4.388 2.903 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -7.393 3.879 3.779 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.054 6.158 4.656 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.366 6.773 3.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.084 6.366 5.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.903 5.329 4.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.631 4.733 5.819 1.00 0.00 H new ATOM 32 N PHE A 3 -4.387 1.581 0.322 1.00 0.00 N ATOM 33 CA PHE A 3 -4.083 0.375 -0.428 1.00 0.00 C ATOM 34 C PHE A 3 -3.614 -0.746 0.501 1.00 0.00 C ATOM 35 O PHE A 3 -3.766 -1.925 0.184 1.00 0.00 O ATOM 36 CB PHE A 3 -2.952 0.725 -1.397 1.00 0.00 C ATOM 37 CG PHE A 3 -1.650 1.141 -0.710 1.00 0.00 C ATOM 38 CD1 PHE A 3 -0.787 0.193 -0.256 1.00 0.00 C ATOM 39 CD2 PHE A 3 -1.356 2.459 -0.552 1.00 0.00 C ATOM 40 CE1 PHE A 3 0.421 0.578 0.381 1.00 0.00 C ATOM 41 CE2 PHE A 3 -0.147 2.846 0.086 1.00 0.00 C ATOM 42 CZ PHE A 3 0.715 1.897 0.539 1.00 0.00 C ATOM 0 H PHE A 3 -3.721 2.343 0.193 1.00 0.00 H new ATOM 0 HA PHE A 3 -4.974 0.027 -0.950 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -2.755 -0.136 -2.035 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.282 1.535 -2.047 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -1.021 -0.854 -0.380 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -2.042 3.212 -0.912 1.00 0.00 H new ATOM 0 HE1 PHE A 3 1.107 -0.175 0.740 1.00 0.00 H new ATOM 0 HE2 PHE A 3 0.087 3.893 0.211 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.634 2.191 1.025 1.00 0.00 H new ATOM 52 N ASP A 4 -3.055 -0.339 1.631 1.00 0.00 N ATOM 53 CA ASP A 4 -2.562 -1.294 2.608 1.00 0.00 C ATOM 54 C ASP A 4 -3.714 -1.726 3.517 1.00 0.00 C ATOM 55 O ASP A 4 -3.660 -2.792 4.131 1.00 0.00 O ATOM 56 CB ASP A 4 -1.475 -0.673 3.487 1.00 0.00 C ATOM 57 CG ASP A 4 -0.615 -1.676 4.259 1.00 0.00 C ATOM 58 OD1 ASP A 4 -0.731 -2.896 4.069 1.00 0.00 O ATOM 59 OD2 ASP A 4 0.212 -1.152 5.099 1.00 0.00 O ATOM 0 H ASP A 4 -2.933 0.640 1.892 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.146 -2.144 2.068 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.823 -0.067 2.858 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.948 0.002 4.200 1.00 0.00 H new ATOM 65 N LYS A 5 -4.730 -0.878 3.575 1.00 0.00 N ATOM 66 CA LYS A 5 -5.894 -1.160 4.399 1.00 0.00 C ATOM 67 C LYS A 5 -6.752 -2.227 3.716 1.00 0.00 C ATOM 68 O LYS A 5 -7.446 -2.991 4.384 1.00 0.00 O ATOM 69 CB LYS A 5 -6.653 0.132 4.712 1.00 0.00 C ATOM 70 CG LYS A 5 -6.876 0.286 6.218 1.00 0.00 C ATOM 71 CD LYS A 5 -7.621 1.585 6.532 1.00 0.00 C ATOM 72 CE LYS A 5 -9.132 1.398 6.385 1.00 0.00 C ATOM 73 NZ LYS A 5 -9.770 1.268 7.714 1.00 0.00 N ATOM 0 H LYS A 5 -4.772 0.004 3.065 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.589 -1.566 5.363 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.093 0.988 4.334 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.614 0.127 4.197 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.446 -0.564 6.594 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.916 0.279 6.734 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.388 1.906 7.547 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.281 2.375 5.862 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -9.559 2.247 5.851 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.338 0.510 5.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.796 1.142 7.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -9.375 0.444 8.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.589 2.127 8.272 1.00 0.00 H new ATOM 86 N PHE A 6 -6.674 -2.245 2.394 1.00 0.00 N ATOM 87 CA PHE A 6 -7.434 -3.207 1.613 1.00 0.00 C ATOM 88 C PHE A 6 -7.014 -4.639 1.947 1.00 0.00 C ATOM 89 O PHE A 6 -7.839 -5.552 1.935 1.00 0.00 O ATOM 90 CB PHE A 6 -7.129 -2.929 0.140 1.00 0.00 C ATOM 91 CG PHE A 6 -8.207 -2.113 -0.576 1.00 0.00 C ATOM 92 CD1 PHE A 6 -9.361 -2.713 -0.974 1.00 0.00 C ATOM 93 CD2 PHE A 6 -8.012 -0.788 -0.814 1.00 0.00 C ATOM 94 CE1 PHE A 6 -10.362 -1.956 -1.639 1.00 0.00 C ATOM 95 CE2 PHE A 6 -9.013 -0.032 -1.478 1.00 0.00 C ATOM 96 CZ PHE A 6 -10.167 -0.631 -1.877 1.00 0.00 C ATOM 0 H PHE A 6 -6.097 -1.609 1.844 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.497 -3.108 1.834 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.180 -2.398 0.070 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.002 -3.879 -0.380 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.516 -3.765 -0.784 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.096 -0.311 -0.498 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -11.278 -2.432 -1.956 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.858 1.020 -1.667 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.928 -0.055 -2.382 1.00 0.00 H new ATOM 106 N TYR A 7 -5.729 -4.793 2.237 1.00 0.00 N ATOM 107 CA TYR A 7 -5.190 -6.099 2.574 1.00 0.00 C ATOM 108 C TYR A 7 -5.593 -6.511 3.991 1.00 0.00 C ATOM 109 O TYR A 7 -5.660 -7.698 4.302 1.00 0.00 O ATOM 110 CB TYR A 7 -3.668 -5.955 2.511 1.00 0.00 C ATOM 111 CG TYR A 7 -3.098 -5.980 1.091 1.00 0.00 C ATOM 112 CD1 TYR A 7 -3.377 -7.041 0.254 1.00 0.00 C ATOM 113 CD2 TYR A 7 -2.306 -4.941 0.647 1.00 0.00 C ATOM 114 CE1 TYR A 7 -2.842 -7.064 -1.082 1.00 0.00 C ATOM 115 CE2 TYR A 7 -1.771 -4.963 -0.690 1.00 0.00 C ATOM 116 CZ TYR A 7 -2.065 -6.025 -1.488 1.00 0.00 C ATOM 117 OH TYR A 7 -1.559 -6.047 -2.751 1.00 0.00 O ATOM 0 H TYR A 7 -5.047 -4.035 2.245 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.568 -6.858 1.889 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -3.382 -5.018 2.990 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.213 -6.760 3.088 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.997 -7.854 0.601 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.087 -4.111 1.302 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.053 -7.888 -1.747 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.151 -4.156 -1.051 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.024 -5.240 -2.903 1.00 0.00 H new ATOM 127 N GLY A 8 -5.851 -5.505 4.814 1.00 0.00 N ATOM 128 CA GLY A 8 -6.246 -5.747 6.192 1.00 0.00 C ATOM 129 C GLY A 8 -7.713 -6.173 6.274 1.00 0.00 C ATOM 130 O GLY A 8 -8.109 -6.867 7.209 1.00 0.00 O ATOM 0 H GLY A 8 -5.794 -4.521 4.553 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.614 -6.522 6.625 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.092 -4.844 6.782 1.00 0.00 H new ATOM 134 N LEU A 9 -8.479 -5.740 5.283 1.00 0.00 N ATOM 135 CA LEU A 9 -9.893 -6.068 5.233 1.00 0.00 C ATOM 136 C LEU A 9 -10.072 -7.431 4.561 1.00 0.00 C ATOM 137 O LEU A 9 -11.083 -8.102 4.769 1.00 0.00 O ATOM 138 CB LEU A 9 -10.680 -4.942 4.559 1.00 0.00 C ATOM 139 CG LEU A 9 -11.159 -3.816 5.478 1.00 0.00 C ATOM 140 CD1 LEU A 9 -12.272 -4.302 6.407 1.00 0.00 C ATOM 141 CD2 LEU A 9 -9.989 -3.208 6.253 1.00 0.00 C ATOM 0 H LEU A 9 -8.147 -5.165 4.509 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.301 -6.153 6.240 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.057 -4.507 3.778 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.550 -5.377 4.067 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.581 -3.025 4.858 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.594 -3.482 7.049 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -13.116 -4.650 5.812 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.900 -5.121 7.023 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.356 -2.410 6.899 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.516 -3.979 6.861 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.260 -2.801 5.552 1.00 0.00 H new ATOM 153 N MET A 10 -9.076 -7.801 3.769 1.00 0.00 N ATOM 154 CA MET A 10 -9.111 -9.071 3.066 1.00 0.00 C ATOM 155 C MET A 10 -8.467 -10.179 3.903 1.00 0.00 C ATOM 156 O MET A 10 -9.122 -10.778 4.754 1.00 0.00 O ATOM 157 CB MET A 10 -8.368 -8.939 1.736 1.00 0.00 C ATOM 158 CG MET A 10 -6.883 -9.270 1.902 1.00 0.00 C ATOM 159 SD MET A 10 -6.581 -10.967 1.439 1.00 0.00 S ATOM 160 CE MET A 10 -6.028 -11.622 3.004 1.00 0.00 C ATOM 0 H MET A 10 -8.240 -7.243 3.599 1.00 0.00 H new ATOM 0 HA MET A 10 -10.153 -9.336 2.886 1.00 0.00 H new ATOM 0 HB2 MET A 10 -8.813 -9.607 0.999 1.00 0.00 H new ATOM 0 HB3 MET A 10 -8.477 -7.924 1.353 1.00 0.00 H new ATOM 0 HG2 MET A 10 -6.282 -8.603 1.284 1.00 0.00 H new ATOM 0 HG3 MET A 10 -6.579 -9.107 2.936 1.00 0.00 H new ATOM 0 HE1 MET A 10 -5.124 -12.212 2.853 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.815 -10.800 3.687 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.807 -12.255 3.429 1.00 0.00 H new TER 170 MET A 10