USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 91 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 5 THR OG1 : rot -37:sc= 0.44 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N PRO A 2 -7.853 -1.071 -2.173 1.00 0.00 N ATOM 32 CA PRO A 2 -7.135 -0.297 -3.232 1.00 0.00 C ATOM 33 C PRO A 2 -5.860 0.485 -2.753 1.00 0.00 C ATOM 34 O PRO A 2 -4.895 0.632 -3.506 1.00 0.00 O ATOM 35 CB PRO A 2 -8.273 0.604 -3.754 1.00 0.00 C ATOM 36 CG PRO A 2 -9.143 0.891 -2.529 1.00 0.00 C ATOM 37 CD PRO A 2 -9.101 -0.409 -1.721 1.00 0.00 C ATOM 0 HA PRO A 2 -6.678 -0.932 -3.991 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.881 1.525 -4.185 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.845 0.105 -4.536 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.754 1.730 -1.953 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.163 1.148 -2.817 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.083 -0.212 -0.649 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.976 -1.029 -1.917 1.00 0.00 H new ATOM 45 N LEU A 3 -5.844 0.927 -1.483 1.00 0.00 N ATOM 46 CA LEU A 3 -4.677 1.576 -0.824 1.00 0.00 C ATOM 47 C LEU A 3 -3.600 0.567 -0.266 1.00 0.00 C ATOM 48 O LEU A 3 -2.974 0.812 0.769 1.00 0.00 O ATOM 49 CB LEU A 3 -5.232 2.537 0.280 1.00 0.00 C ATOM 50 CG LEU A 3 -6.336 3.559 -0.142 1.00 0.00 C ATOM 51 CD1 LEU A 3 -7.736 3.094 0.311 1.00 0.00 C ATOM 52 CD2 LEU A 3 -6.080 4.977 0.389 1.00 0.00 C ATOM 0 H LEU A 3 -6.653 0.846 -0.867 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.122 2.138 -1.575 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.632 1.925 1.089 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.393 3.099 0.690 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.295 3.597 -1.231 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.481 3.827 0.002 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.964 2.131 -0.145 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.753 2.995 1.396 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.882 5.639 0.061 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.048 4.957 1.478 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.128 5.343 0.005 1.00 0.00 H new ATOM 64 N ASP A 4 -3.317 -0.523 -1.007 1.00 0.00 N ATOM 65 CA ASP A 4 -2.140 -1.413 -0.764 1.00 0.00 C ATOM 66 C ASP A 4 -0.756 -0.856 -1.283 1.00 0.00 C ATOM 67 O ASP A 4 0.302 -1.366 -0.917 1.00 0.00 O ATOM 68 CB ASP A 4 -2.520 -2.797 -1.366 1.00 0.00 C ATOM 69 CG ASP A 4 -1.836 -4.023 -0.743 1.00 0.00 C ATOM 70 OD1 ASP A 4 -1.667 -5.022 -1.473 1.00 0.00 O ATOM 71 OD2 ASP A 4 -1.513 -4.026 0.472 1.00 0.00 O ATOM 0 H ASP A 4 -3.893 -0.820 -1.795 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.951 -1.484 0.307 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.599 -2.925 -1.275 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.289 -2.781 -2.431 1.00 0.00 H new ATOM 76 N THR A 5 -0.772 0.212 -2.102 1.00 0.00 N ATOM 77 CA THR A 5 0.427 0.974 -2.570 1.00 0.00 C ATOM 78 C THR A 5 0.610 2.432 -1.989 1.00 0.00 C ATOM 79 O THR A 5 1.518 3.162 -2.393 1.00 0.00 O ATOM 80 CB THR A 5 0.420 0.881 -4.130 1.00 0.00 C ATOM 81 OG1 THR A 5 1.600 1.458 -4.673 1.00 0.00 O ATOM 82 CG2 THR A 5 -0.797 1.521 -4.834 1.00 0.00 C ATOM 0 H THR A 5 -1.643 0.590 -2.475 1.00 0.00 H new ATOM 0 HA THR A 5 1.325 0.514 -2.157 1.00 0.00 H new ATOM 0 HB THR A 5 0.363 -0.190 -4.325 1.00 0.00 H new ATOM 0 HG1 THR A 5 1.848 2.249 -4.150 1.00 0.00 H new ATOM 0 HG21 THR A 5 -0.699 1.399 -5.913 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.711 1.034 -4.495 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.841 2.583 -4.592 1.00 0.00 H new ATOM 90 N VAL A 6 -0.211 2.842 -1.009 1.00 0.00 N ATOM 91 CA VAL A 6 -0.108 4.159 -0.302 1.00 0.00 C ATOM 92 C VAL A 6 0.653 4.009 1.053 1.00 0.00 C ATOM 93 O VAL A 6 1.669 4.674 1.269 1.00 0.00 O ATOM 94 CB VAL A 6 -1.551 4.796 -0.237 1.00 0.00 C ATOM 95 CG1 VAL A 6 -1.874 5.666 1.003 1.00 0.00 C ATOM 96 CG2 VAL A 6 -1.831 5.639 -1.501 1.00 0.00 C ATOM 0 H VAL A 6 -0.983 2.269 -0.669 1.00 0.00 H new ATOM 0 HA VAL A 6 0.510 4.872 -0.847 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.201 3.924 -0.164 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.894 6.044 0.927 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.777 5.063 1.906 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.179 6.504 1.050 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.830 6.070 -1.437 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.095 6.440 -1.575 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.765 5.003 -2.384 1.00 0.00 H new ATOM 106 N GLN A 7 0.160 3.149 1.960 1.00 0.00 N ATOM 107 CA GLN A 7 0.867 2.822 3.229 1.00 0.00 C ATOM 108 C GLN A 7 2.164 1.962 3.103 1.00 0.00 C ATOM 109 O GLN A 7 3.053 2.071 3.950 1.00 0.00 O ATOM 110 CB GLN A 7 -0.168 2.169 4.196 1.00 0.00 C ATOM 111 CG GLN A 7 -0.732 3.145 5.261 1.00 0.00 C ATOM 112 CD GLN A 7 -1.119 2.459 6.577 1.00 0.00 C ATOM 113 OE1 GLN A 7 -1.962 1.570 6.634 1.00 0.00 O ATOM 114 NE2 GLN A 7 -0.495 2.833 7.669 1.00 0.00 N ATOM 0 H GLN A 7 -0.728 2.661 1.845 1.00 0.00 H new ATOM 0 HA GLN A 7 1.253 3.763 3.622 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.995 1.767 3.611 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.303 1.326 4.702 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.012 3.915 5.467 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.608 3.649 4.852 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.207 3.572 7.628 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.712 2.385 8.559 1.00 0.00 H new ATOM 123 N ARG A 8 2.246 1.079 2.096 1.00 0.00 N ATOM 124 CA ARG A 8 3.365 0.123 1.932 1.00 0.00 C ATOM 125 C ARG A 8 3.426 -0.351 0.438 1.00 0.00 C ATOM 126 O ARG A 8 2.970 -1.461 0.148 1.00 0.00 O ATOM 127 CB ARG A 8 3.247 -1.021 2.983 1.00 0.00 C ATOM 128 CG ARG A 8 1.947 -1.879 2.947 1.00 0.00 C ATOM 129 CD ARG A 8 2.260 -3.350 2.666 1.00 0.00 C ATOM 130 NE ARG A 8 1.015 -4.159 2.626 1.00 0.00 N ATOM 131 CZ ARG A 8 0.978 -5.487 2.683 1.00 0.00 C ATOM 132 NH1 ARG A 8 -0.182 -6.068 2.661 1.00 0.00 N ATOM 133 NH2 ARG A 8 2.054 -6.235 2.751 1.00 0.00 N ATOM 0 H ARG A 8 1.537 1.003 1.366 1.00 0.00 H new ATOM 0 HA ARG A 8 4.326 0.597 2.135 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.098 -1.689 2.854 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.335 -0.580 3.976 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.424 -1.792 3.900 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.276 -1.494 2.179 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.787 -3.439 1.716 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.926 -3.738 3.437 1.00 0.00 H new ATOM 0 HE ARG A 8 0.128 -3.662 2.550 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.032 -5.507 2.601 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.244 -7.085 2.703 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.977 -5.801 2.762 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.967 -7.250 2.793 1.00 0.00 H new ATOM 147 N PRO A 9 3.981 0.405 -0.556 1.00 0.00 N ATOM 148 CA PRO A 9 4.103 -0.094 -1.954 1.00 0.00 C ATOM 149 C PRO A 9 5.103 -1.272 -2.132 1.00 0.00 C ATOM 150 O PRO A 9 5.792 -1.707 -1.200 1.00 0.00 O ATOM 151 CB PRO A 9 4.485 1.211 -2.690 1.00 0.00 C ATOM 152 CG PRO A 9 5.292 2.012 -1.668 1.00 0.00 C ATOM 153 CD PRO A 9 4.560 1.751 -0.351 1.00 0.00 C ATOM 0 HA PRO A 9 3.200 -0.565 -2.343 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.073 1.004 -3.584 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.599 1.758 -3.011 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.329 1.678 -1.624 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.310 3.074 -1.914 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.240 1.773 0.500 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.789 2.498 -0.162 1.00 0.00 H new ATOM 161 N LYS A 10 5.246 -1.741 -3.380 1.00 0.00 N ATOM 162 CA LYS A 10 6.364 -2.658 -3.750 1.00 0.00 C ATOM 163 C LYS A 10 7.795 -1.996 -3.871 1.00 0.00 C ATOM 164 O LYS A 10 8.622 -2.404 -4.690 1.00 0.00 O ATOM 165 CB LYS A 10 5.906 -3.470 -5.004 1.00 0.00 C ATOM 166 CG LYS A 10 5.590 -4.956 -4.705 1.00 0.00 C ATOM 167 CD LYS A 10 5.782 -5.889 -5.927 1.00 0.00 C ATOM 168 CE LYS A 10 4.493 -6.501 -6.504 1.00 0.00 C ATOM 169 NZ LYS A 10 3.993 -7.581 -5.610 1.00 0.00 N ATOM 0 H LYS A 10 4.617 -1.512 -4.150 1.00 0.00 H new ATOM 0 HA LYS A 10 6.545 -3.336 -2.916 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.019 -2.998 -5.427 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.687 -3.420 -5.763 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.231 -5.299 -3.893 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.561 -5.037 -4.355 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.281 -5.327 -6.716 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.452 -6.700 -5.641 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.732 -5.728 -6.614 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.686 -6.902 -7.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.123 -7.987 -6.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.715 -8.325 -5.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.791 -7.187 -4.669 1.00 0.00 H new ATOM 183 N GLY A 11 8.106 -1.037 -2.984 1.00 0.00 N ATOM 184 CA GLY A 11 9.486 -0.534 -2.735 1.00 0.00 C ATOM 185 C GLY A 11 9.950 -0.472 -1.254 1.00 0.00 C ATOM 186 O GLY A 11 10.890 0.265 -0.955 1.00 0.00 O ATOM 0 H GLY A 11 7.403 -0.576 -2.406 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.183 -1.167 -3.284 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.565 0.467 -3.158 1.00 0.00 H new ATOM 190 N TYR A 12 9.319 -1.234 -0.343 1.00 0.00 N ATOM 191 CA TYR A 12 9.657 -1.270 1.107 1.00 0.00 C ATOM 192 C TYR A 12 9.881 -2.751 1.549 1.00 0.00 C ATOM 193 O TYR A 12 11.007 -3.199 1.739 1.00 0.00 O ATOM 194 CB TYR A 12 8.559 -0.498 1.917 1.00 0.00 C ATOM 195 CG TYR A 12 8.983 0.883 2.441 1.00 0.00 C ATOM 196 CD1 TYR A 12 9.215 1.068 3.808 1.00 0.00 C ATOM 197 CD2 TYR A 12 9.121 1.964 1.566 1.00 0.00 C ATOM 198 CE1 TYR A 12 9.574 2.327 4.296 1.00 0.00 C ATOM 199 CE2 TYR A 12 9.490 3.219 2.056 1.00 0.00 C ATOM 200 CZ TYR A 12 9.706 3.397 3.418 1.00 0.00 C ATOM 201 OH TYR A 12 10.025 4.642 3.895 1.00 0.00 O ATOM 0 H TYR A 12 8.547 -1.854 -0.588 1.00 0.00 H new ATOM 0 HA TYR A 12 10.594 -0.754 1.315 1.00 0.00 H new ATOM 0 HB2 TYR A 12 7.682 -0.374 1.282 1.00 0.00 H new ATOM 0 HB3 TYR A 12 8.255 -1.113 2.764 1.00 0.00 H new ATOM 0 HD1 TYR A 12 9.116 0.235 4.488 1.00 0.00 H new ATOM 0 HD2 TYR A 12 8.942 1.829 0.510 1.00 0.00 H new ATOM 0 HE1 TYR A 12 9.748 2.469 5.352 1.00 0.00 H new ATOM 0 HE2 TYR A 12 9.607 4.051 1.377 1.00 0.00 H new ATOM 0 HH TYR A 12 10.079 5.274 3.148 1.00 0.00 H new