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 -134:sc= 0 (180deg=-0.0909) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.087 4.875 4.154 1.00 0.00 N ATOM 2 CA ALA A 1 -2.224 4.150 2.903 1.00 0.00 C ATOM 3 C ALA A 1 -3.538 3.366 2.915 1.00 0.00 C ATOM 4 O ALA A 1 -3.756 2.527 3.786 1.00 0.00 O ATOM 5 CB ALA A 1 -1.008 3.246 2.699 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.195 5.409 4.150 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.884 5.534 4.263 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.084 4.202 4.947 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.259 4.842 2.061 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.112 2.703 1.760 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.104 3.854 2.668 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -0.940 2.536 3.523 1.00 0.00 H new ATOM 11 N LYS A 2 -4.379 3.667 1.936 1.00 0.00 N ATOM 12 CA LYS A 2 -5.666 3.002 1.823 1.00 0.00 C ATOM 13 C LYS A 2 -5.485 1.676 1.080 1.00 0.00 C ATOM 14 O LYS A 2 -6.332 0.789 1.172 1.00 0.00 O ATOM 15 CB LYS A 2 -6.696 3.932 1.179 1.00 0.00 C ATOM 16 CG LYS A 2 -7.472 4.711 2.243 1.00 0.00 C ATOM 17 CD LYS A 2 -6.992 6.161 2.321 1.00 0.00 C ATOM 18 CE LYS A 2 -7.852 6.971 3.293 1.00 0.00 C ATOM 19 NZ LYS A 2 -8.298 8.233 2.661 1.00 0.00 N ATOM 0 H LYS A 2 -4.194 4.363 1.214 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.060 2.764 2.811 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.193 4.628 0.508 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.389 3.349 0.573 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.537 4.689 2.011 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.348 4.230 3.213 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.951 6.186 2.643 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -7.031 6.615 1.331 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -8.718 6.384 3.598 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.282 7.191 4.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.881 8.771 3.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.468 8.799 2.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.859 8.017 1.813 1.00 0.00 H new ATOM 32 N PHE A 3 -4.377 1.584 0.360 1.00 0.00 N ATOM 33 CA PHE A 3 -4.074 0.381 -0.398 1.00 0.00 C ATOM 34 C PHE A 3 -3.608 -0.746 0.525 1.00 0.00 C ATOM 35 O PHE A 3 -3.763 -1.923 0.201 1.00 0.00 O ATOM 36 CB PHE A 3 -2.941 0.736 -1.364 1.00 0.00 C ATOM 37 CG PHE A 3 -3.210 0.329 -2.813 1.00 0.00 C ATOM 38 CD1 PHE A 3 -2.924 -0.935 -3.230 1.00 0.00 C ATOM 39 CD2 PHE A 3 -3.735 1.230 -3.687 1.00 0.00 C ATOM 40 CE1 PHE A 3 -3.174 -1.312 -4.576 1.00 0.00 C ATOM 41 CE2 PHE A 3 -3.984 0.852 -5.033 1.00 0.00 C ATOM 42 CZ PHE A 3 -3.698 -0.411 -5.449 1.00 0.00 C ATOM 0 H PHE A 3 -3.678 2.323 0.285 1.00 0.00 H new ATOM 0 HA PHE A 3 -4.965 0.038 -0.924 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -2.768 1.811 -1.325 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.024 0.253 -1.026 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -2.507 -1.651 -2.537 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.962 2.233 -3.357 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -2.948 -2.315 -4.906 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -4.401 1.568 -5.726 1.00 0.00 H new ATOM 0 HZ PHE A 3 -3.887 -0.698 -6.473 1.00 0.00 H new ATOM 52 N ASP A 4 -3.047 -0.348 1.657 1.00 0.00 N ATOM 53 CA ASP A 4 -2.558 -1.310 2.630 1.00 0.00 C ATOM 54 C ASP A 4 -3.713 -1.744 3.536 1.00 0.00 C ATOM 55 O ASP A 4 -3.660 -2.813 4.143 1.00 0.00 O ATOM 56 CB ASP A 4 -1.470 -0.697 3.512 1.00 0.00 C ATOM 57 CG ASP A 4 -0.042 -1.134 3.176 1.00 0.00 C ATOM 58 OD1 ASP A 4 0.685 -0.437 2.452 1.00 0.00 O ATOM 59 OD2 ASP A 4 0.322 -2.256 3.696 1.00 0.00 O ATOM 0 H ASP A 4 -2.920 0.629 1.922 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.145 -2.159 2.086 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.529 0.389 3.434 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.678 -0.954 4.551 1.00 0.00 H new ATOM 65 N LYS A 5 -4.726 -0.894 3.598 1.00 0.00 N ATOM 66 CA LYS A 5 -5.891 -1.176 4.419 1.00 0.00 C ATOM 67 C LYS A 5 -6.751 -2.238 3.731 1.00 0.00 C ATOM 68 O LYS A 5 -7.445 -3.007 4.394 1.00 0.00 O ATOM 69 CB LYS A 5 -6.647 0.114 4.739 1.00 0.00 C ATOM 70 CG LYS A 5 -7.822 -0.157 5.681 1.00 0.00 C ATOM 71 CD LYS A 5 -7.393 -0.025 7.143 1.00 0.00 C ATOM 72 CE LYS A 5 -8.224 -0.942 8.043 1.00 0.00 C ATOM 73 NZ LYS A 5 -8.169 -0.479 9.448 1.00 0.00 N ATOM 0 H LYS A 5 -4.765 -0.009 3.093 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.587 -1.587 5.382 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.968 0.833 5.197 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.013 0.564 3.816 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.630 0.543 5.471 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.213 -1.159 5.502 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.336 -0.275 7.240 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.507 1.009 7.467 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -9.258 -0.958 7.700 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.850 -1.964 7.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.738 -1.113 10.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.183 -0.486 9.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.547 0.488 9.510 1.00 0.00 H new ATOM 86 N PHE A 6 -6.676 -2.247 2.407 1.00 0.00 N ATOM 87 CA PHE A 6 -7.438 -3.201 1.621 1.00 0.00 C ATOM 88 C PHE A 6 -7.015 -4.636 1.939 1.00 0.00 C ATOM 89 O PHE A 6 -7.839 -5.550 1.918 1.00 0.00 O ATOM 90 CB PHE A 6 -7.140 -2.908 0.149 1.00 0.00 C ATOM 91 CG PHE A 6 -8.202 -2.052 -0.543 1.00 0.00 C ATOM 92 CD1 PHE A 6 -8.615 -0.888 0.027 1.00 0.00 C ATOM 93 CD2 PHE A 6 -8.734 -2.454 -1.728 1.00 0.00 C ATOM 94 CE1 PHE A 6 -9.600 -0.093 -0.615 1.00 0.00 C ATOM 95 CE2 PHE A 6 -9.720 -1.660 -2.371 1.00 0.00 C ATOM 96 CZ PHE A 6 -10.133 -0.496 -1.801 1.00 0.00 C ATOM 0 H PHE A 6 -6.099 -1.608 1.860 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.500 -3.105 1.848 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.177 -2.402 0.078 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.044 -3.853 -0.387 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.193 -0.569 0.969 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.406 -3.378 -2.181 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -9.927 0.832 -0.163 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -10.142 -1.980 -3.312 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.883 0.108 -2.289 1.00 0.00 H new ATOM 106 N TYR A 7 -5.731 -4.791 2.227 1.00 0.00 N ATOM 107 CA TYR A 7 -5.188 -6.099 2.549 1.00 0.00 C ATOM 108 C TYR A 7 -5.590 -6.527 3.961 1.00 0.00 C ATOM 109 O TYR A 7 -5.660 -7.719 4.257 1.00 0.00 O ATOM 110 CB TYR A 7 -3.666 -5.951 2.488 1.00 0.00 C ATOM 111 CG TYR A 7 -3.073 -6.192 1.097 1.00 0.00 C ATOM 112 CD1 TYR A 7 -3.357 -7.360 0.420 1.00 0.00 C ATOM 113 CD2 TYR A 7 -2.255 -5.241 0.523 1.00 0.00 C ATOM 114 CE1 TYR A 7 -2.799 -7.586 -0.889 1.00 0.00 C ATOM 115 CE2 TYR A 7 -1.697 -5.467 -0.786 1.00 0.00 C ATOM 116 CZ TYR A 7 -1.996 -6.629 -1.426 1.00 0.00 C ATOM 117 OH TYR A 7 -1.469 -6.842 -2.662 1.00 0.00 O ATOM 0 H TYR A 7 -5.051 -4.031 2.244 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.563 -6.851 1.855 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -3.395 -4.948 2.819 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.214 -6.651 3.191 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.997 -8.104 0.871 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.033 -4.327 1.055 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.014 -8.495 -1.431 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.056 -4.731 -1.248 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.917 -6.074 -2.919 1.00 0.00 H new ATOM 127 N GLY A 8 -5.846 -5.531 4.797 1.00 0.00 N ATOM 128 CA GLY A 8 -6.239 -5.789 6.172 1.00 0.00 C ATOM 129 C GLY A 8 -7.700 -6.237 6.249 1.00 0.00 C ATOM 130 O GLY A 8 -8.082 -6.966 7.163 1.00 0.00 O ATOM 0 H GLY A 8 -5.789 -4.543 4.548 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.596 -6.558 6.600 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.099 -4.888 6.769 1.00 0.00 H new ATOM 134 N LEU A 9 -8.477 -5.783 5.276 1.00 0.00 N ATOM 135 CA LEU A 9 -9.888 -6.128 5.223 1.00 0.00 C ATOM 136 C LEU A 9 -10.053 -7.469 4.505 1.00 0.00 C ATOM 137 O LEU A 9 -11.070 -8.142 4.666 1.00 0.00 O ATOM 138 CB LEU A 9 -10.694 -4.990 4.594 1.00 0.00 C ATOM 139 CG LEU A 9 -11.435 -4.074 5.570 1.00 0.00 C ATOM 140 CD1 LEU A 9 -12.693 -4.756 6.113 1.00 0.00 C ATOM 141 CD2 LEU A 9 -10.509 -3.604 6.692 1.00 0.00 C ATOM 0 H LEU A 9 -8.156 -5.180 4.519 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.289 -6.253 6.229 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.017 -4.379 3.996 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.423 -5.423 3.909 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.758 -3.186 5.027 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -13.202 -4.084 6.804 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -13.361 -4.999 5.286 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -12.414 -5.671 6.635 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -11.061 -2.955 7.371 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.134 -4.468 7.241 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.670 -3.054 6.265 1.00 0.00 H new ATOM 153 N MET A 10 -9.038 -7.817 3.728 1.00 0.00 N ATOM 154 CA MET A 10 -9.058 -9.065 2.984 1.00 0.00 C ATOM 155 C MET A 10 -8.923 -10.265 3.924 1.00 0.00 C ATOM 156 O MET A 10 -8.729 -10.097 5.126 1.00 0.00 O ATOM 157 CB MET A 10 -7.910 -9.077 1.973 1.00 0.00 C ATOM 158 CG MET A 10 -8.376 -9.617 0.620 1.00 0.00 C ATOM 159 SD MET A 10 -8.534 -8.280 -0.551 1.00 0.00 S ATOM 160 CE MET A 10 -6.816 -8.026 -0.966 1.00 0.00 C ATOM 0 H MET A 10 -8.196 -7.256 3.597 1.00 0.00 H new ATOM 0 HA MET A 10 -10.012 -9.140 2.463 1.00 0.00 H new ATOM 0 HB2 MET A 10 -7.519 -8.067 1.850 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.093 -9.692 2.352 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.664 -10.354 0.249 1.00 0.00 H new ATOM 0 HG3 MET A 10 -9.333 -10.127 0.733 1.00 0.00 H new ATOM 0 HE1 MET A 10 -6.591 -6.960 -0.946 1.00 0.00 H new ATOM 0 HE2 MET A 10 -6.186 -8.543 -0.242 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.621 -8.420 -1.963 1.00 0.00 H new TER 170 MET A 10