USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=3 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+ -168:sc= -0.0875 (180deg=-0.516) USER MOD Single : A 2 LYS NZ :NH3+ 163:sc=-0.00105 (180deg=-0.137) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc=-0.00383 (180deg=-0.00383) 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 -3.205 5.477 2.268 1.00 0.00 N ATOM 2 CA ALA A 1 -2.778 4.456 3.209 1.00 0.00 C ATOM 3 C ALA A 1 -3.772 3.293 3.180 1.00 0.00 C ATOM 4 O ALA A 1 -3.439 2.177 3.571 1.00 0.00 O ATOM 5 CB ALA A 1 -2.642 5.071 4.603 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.439 6.167 2.133 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.436 5.034 1.356 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.046 5.962 2.640 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.801 4.062 2.929 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.322 4.305 5.309 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.903 5.872 4.577 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.604 5.475 4.918 1.00 0.00 H new ATOM 11 N LYS A 2 -4.974 3.596 2.711 1.00 0.00 N ATOM 12 CA LYS A 2 -6.019 2.591 2.625 1.00 0.00 C ATOM 13 C LYS A 2 -5.607 1.518 1.615 1.00 0.00 C ATOM 14 O LYS A 2 -6.119 0.400 1.649 1.00 0.00 O ATOM 15 CB LYS A 2 -7.367 3.245 2.311 1.00 0.00 C ATOM 16 CG LYS A 2 -7.997 3.836 3.574 1.00 0.00 C ATOM 17 CD LYS A 2 -8.007 5.365 3.517 1.00 0.00 C ATOM 18 CE LYS A 2 -9.323 5.883 2.935 1.00 0.00 C ATOM 19 NZ LYS A 2 -10.417 5.743 3.922 1.00 0.00 N ATOM 0 H LYS A 2 -5.247 4.524 2.387 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.148 2.093 3.586 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -7.230 4.030 1.567 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.041 2.507 1.875 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.016 3.466 3.684 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.441 3.505 4.451 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -7.863 5.771 4.518 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -7.173 5.715 2.909 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.214 6.929 2.650 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.570 5.330 2.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.218 6.344 3.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.726 4.751 3.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.078 6.036 4.860 1.00 0.00 H new ATOM 32 N PHE A 3 -4.685 1.896 0.742 1.00 0.00 N ATOM 33 CA PHE A 3 -4.198 0.979 -0.275 1.00 0.00 C ATOM 34 C PHE A 3 -3.574 -0.265 0.361 1.00 0.00 C ATOM 35 O PHE A 3 -3.745 -1.375 -0.142 1.00 0.00 O ATOM 36 CB PHE A 3 -3.123 1.724 -1.070 1.00 0.00 C ATOM 37 CG PHE A 3 -3.667 2.511 -2.264 1.00 0.00 C ATOM 38 CD1 PHE A 3 -4.443 3.609 -2.059 1.00 0.00 C ATOM 39 CD2 PHE A 3 -3.374 2.113 -3.531 1.00 0.00 C ATOM 40 CE1 PHE A 3 -4.946 4.340 -3.167 1.00 0.00 C ATOM 41 CE2 PHE A 3 -3.878 2.844 -4.640 1.00 0.00 C ATOM 42 CZ PHE A 3 -4.654 3.942 -4.434 1.00 0.00 C ATOM 0 H PHE A 3 -4.262 2.824 0.718 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.023 0.655 -0.909 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -2.602 2.410 -0.402 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.386 1.005 -1.427 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -4.677 3.925 -1.053 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -2.758 1.241 -3.694 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.561 5.213 -3.004 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.645 2.528 -5.646 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.038 4.498 -5.277 1.00 0.00 H new ATOM 52 N ASP A 4 -2.866 -0.038 1.457 1.00 0.00 N ATOM 53 CA ASP A 4 -2.216 -1.127 2.167 1.00 0.00 C ATOM 54 C ASP A 4 -3.212 -1.761 3.140 1.00 0.00 C ATOM 55 O ASP A 4 -3.008 -2.884 3.597 1.00 0.00 O ATOM 56 CB ASP A 4 -1.020 -0.621 2.976 1.00 0.00 C ATOM 57 CG ASP A 4 -1.223 0.739 3.648 1.00 0.00 C ATOM 58 OD1 ASP A 4 -0.732 1.770 3.165 1.00 0.00 O ATOM 59 OD2 ASP A 4 -1.929 0.713 4.727 1.00 0.00 O ATOM 0 H ASP A 4 -2.728 0.884 1.871 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.871 -1.852 1.430 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.782 -1.357 3.744 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.155 -0.558 2.316 1.00 0.00 H new ATOM 65 N LYS A 5 -4.266 -1.013 3.428 1.00 0.00 N ATOM 66 CA LYS A 5 -5.294 -1.487 4.339 1.00 0.00 C ATOM 67 C LYS A 5 -6.159 -2.529 3.627 1.00 0.00 C ATOM 68 O LYS A 5 -6.917 -3.255 4.268 1.00 0.00 O ATOM 69 CB LYS A 5 -6.090 -0.312 4.909 1.00 0.00 C ATOM 70 CG LYS A 5 -5.186 0.624 5.715 1.00 0.00 C ATOM 71 CD LYS A 5 -5.860 1.047 7.021 1.00 0.00 C ATOM 72 CE LYS A 5 -6.719 2.296 6.815 1.00 0.00 C ATOM 73 NZ LYS A 5 -8.122 1.921 6.537 1.00 0.00 N ATOM 0 H LYS A 5 -4.431 -0.081 3.047 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.842 -1.981 5.199 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.560 0.242 4.096 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.892 -0.686 5.546 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.242 0.124 5.934 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.949 1.507 5.121 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.480 0.232 7.395 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.102 1.244 7.779 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.674 2.926 7.704 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.323 2.884 5.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.691 2.781 6.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.162 1.339 5.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.502 1.379 7.339 1.00 0.00 H new ATOM 86 N PHE A 6 -6.018 -2.568 2.310 1.00 0.00 N ATOM 87 CA PHE A 6 -6.778 -3.508 1.503 1.00 0.00 C ATOM 88 C PHE A 6 -6.576 -4.941 1.998 1.00 0.00 C ATOM 89 O PHE A 6 -7.501 -5.752 1.955 1.00 0.00 O ATOM 90 CB PHE A 6 -6.251 -3.396 0.071 1.00 0.00 C ATOM 91 CG PHE A 6 -5.025 -4.266 -0.210 1.00 0.00 C ATOM 92 CD1 PHE A 6 -3.845 -4.002 0.412 1.00 0.00 C ATOM 93 CD2 PHE A 6 -5.115 -5.305 -1.083 1.00 0.00 C ATOM 94 CE1 PHE A 6 -2.707 -4.809 0.150 1.00 0.00 C ATOM 95 CE2 PHE A 6 -3.977 -6.114 -1.346 1.00 0.00 C ATOM 96 CZ PHE A 6 -2.797 -5.849 -0.723 1.00 0.00 C ATOM 0 H PHE A 6 -5.389 -1.964 1.782 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.842 -3.277 1.564 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.047 -3.673 -0.621 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.000 -2.355 -0.132 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.774 -3.178 1.106 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.052 -5.515 -1.577 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.770 -4.598 0.643 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.049 -6.939 -2.040 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.932 -6.464 -0.921 1.00 0.00 H new ATOM 106 N TYR A 7 -5.362 -5.211 2.455 1.00 0.00 N ATOM 107 CA TYR A 7 -5.028 -6.533 2.957 1.00 0.00 C ATOM 108 C TYR A 7 -5.632 -6.762 4.344 1.00 0.00 C ATOM 109 O TYR A 7 -5.884 -7.901 4.735 1.00 0.00 O ATOM 110 CB TYR A 7 -3.503 -6.569 3.066 1.00 0.00 C ATOM 111 CG TYR A 7 -2.915 -7.982 3.105 1.00 0.00 C ATOM 112 CD1 TYR A 7 -3.154 -8.798 4.193 1.00 0.00 C ATOM 113 CD2 TYR A 7 -2.147 -8.440 2.055 1.00 0.00 C ATOM 114 CE1 TYR A 7 -2.601 -10.127 4.230 1.00 0.00 C ATOM 115 CE2 TYR A 7 -1.594 -9.769 2.093 1.00 0.00 C ATOM 116 CZ TYR A 7 -1.849 -10.547 3.178 1.00 0.00 C ATOM 117 OH TYR A 7 -1.326 -11.803 3.214 1.00 0.00 O ATOM 0 H TYR A 7 -4.598 -4.537 2.488 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.419 -7.305 2.294 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -3.076 -6.032 2.219 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.201 -6.036 3.967 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.755 -8.440 5.016 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.960 -7.802 1.204 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.780 -10.776 5.075 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.990 -10.139 1.278 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.813 -11.967 2.396 1.00 0.00 H new ATOM 127 N GLY A 8 -5.846 -5.662 5.049 1.00 0.00 N ATOM 128 CA GLY A 8 -6.417 -5.728 6.384 1.00 0.00 C ATOM 129 C GLY A 8 -7.923 -5.987 6.325 1.00 0.00 C ATOM 130 O GLY A 8 -8.494 -6.566 7.248 1.00 0.00 O ATOM 0 H GLY A 8 -5.635 -4.719 4.722 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.930 -6.520 6.953 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.226 -4.794 6.912 1.00 0.00 H new ATOM 134 N LEU A 9 -8.525 -5.546 5.230 1.00 0.00 N ATOM 135 CA LEU A 9 -9.955 -5.721 5.039 1.00 0.00 C ATOM 136 C LEU A 9 -10.217 -7.100 4.429 1.00 0.00 C ATOM 137 O LEU A 9 -11.324 -7.625 4.526 1.00 0.00 O ATOM 138 CB LEU A 9 -10.532 -4.566 4.219 1.00 0.00 C ATOM 139 CG LEU A 9 -11.896 -4.817 3.574 1.00 0.00 C ATOM 140 CD1 LEU A 9 -13.030 -4.510 4.555 1.00 0.00 C ATOM 141 CD2 LEU A 9 -12.039 -4.033 2.269 1.00 0.00 C ATOM 0 H LEU A 9 -8.048 -5.068 4.466 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.474 -5.691 5.997 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.613 -3.693 4.866 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -9.821 -4.315 3.432 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.965 -5.875 3.322 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -13.989 -4.696 4.072 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -12.935 -5.150 5.433 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -12.974 -3.465 4.860 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -13.018 -4.230 1.832 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -11.940 -2.967 2.472 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -11.261 -4.343 1.571 1.00 0.00 H new ATOM 153 N MET A 10 -9.178 -7.646 3.814 1.00 0.00 N ATOM 154 CA MET A 10 -9.282 -8.954 3.189 1.00 0.00 C ATOM 155 C MET A 10 -9.376 -10.060 4.241 1.00 0.00 C ATOM 156 O MET A 10 -9.954 -11.116 3.988 1.00 0.00 O ATOM 157 CB MET A 10 -8.059 -9.195 2.302 1.00 0.00 C ATOM 158 CG MET A 10 -8.414 -10.080 1.105 1.00 0.00 C ATOM 159 SD MET A 10 -9.196 -9.101 -0.166 1.00 0.00 S ATOM 160 CE MET A 10 -10.641 -10.100 -0.481 1.00 0.00 C ATOM 0 H MET A 10 -8.261 -7.207 3.735 1.00 0.00 H new ATOM 0 HA MET A 10 -10.190 -8.976 2.586 1.00 0.00 H new ATOM 0 HB2 MET A 10 -7.668 -8.241 1.950 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.269 -9.667 2.886 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.514 -10.551 0.711 1.00 0.00 H new ATOM 0 HG3 MET A 10 -9.081 -10.882 1.420 1.00 0.00 H new ATOM 0 HE1 MET A 10 -11.246 -9.630 -1.256 1.00 0.00 H new ATOM 0 HE2 MET A 10 -10.333 -11.092 -0.812 1.00 0.00 H new ATOM 0 HE3 MET A 10 -11.228 -10.189 0.433 1.00 0.00 H new TER 170 MET A 10