USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 92 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+ -118:sc= 0.108 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 170:sc= -0.208 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.292 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.822 -1.138 -0.732 1.00 0.00 N ATOM 2 CA ALA A 1 2.458 0.237 -1.053 1.00 0.00 C ATOM 3 C ALA A 1 3.653 1.171 -0.898 1.00 0.00 C ATOM 4 O ALA A 1 4.748 0.740 -0.532 1.00 0.00 O ATOM 5 CB ALA A 1 1.307 0.698 -0.171 1.00 0.00 C ATOM 0 H1 ALA A 1 2.692 -1.737 -1.572 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.817 -1.173 -0.433 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.217 -1.487 0.038 1.00 0.00 H new ATOM 0 HA ALA A 1 2.138 0.269 -2.094 1.00 0.00 H new ATOM 0 HB1 ALA A 1 1.046 1.726 -0.422 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.443 0.054 -0.334 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.607 0.645 0.876 1.00 0.00 H new ATOM 11 N CYS A 2 3.438 2.452 -1.178 1.00 0.00 N ATOM 12 CA CYS A 2 4.497 3.448 -1.071 1.00 0.00 C ATOM 13 C CYS A 2 5.620 3.156 -2.062 1.00 0.00 C ATOM 14 O CYS A 2 5.813 2.014 -2.480 1.00 0.00 O ATOM 15 CB CYS A 2 5.055 3.479 0.354 1.00 0.00 C ATOM 16 SG CYS A 2 3.794 3.755 1.640 1.00 0.00 S ATOM 0 H CYS A 2 2.538 2.825 -1.481 1.00 0.00 H new ATOM 0 HA CYS A 2 4.070 4.423 -1.308 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.563 2.536 0.555 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.806 4.266 0.422 1.00 0.00 H new ATOM 21 N PHE A 3 6.359 4.196 -2.434 1.00 0.00 N ATOM 22 CA PHE A 3 7.462 4.053 -3.376 1.00 0.00 C ATOM 23 C PHE A 3 8.539 5.102 -3.117 1.00 0.00 C ATOM 24 O PHE A 3 8.240 6.285 -2.942 1.00 0.00 O ATOM 25 CB PHE A 3 6.952 4.173 -4.814 1.00 0.00 C ATOM 26 CG PHE A 3 5.499 4.544 -4.905 1.00 0.00 C ATOM 27 CD1 PHE A 3 4.519 3.565 -4.906 1.00 0.00 C ATOM 28 CD2 PHE A 3 5.114 5.872 -4.991 1.00 0.00 C ATOM 29 CE1 PHE A 3 3.182 3.903 -4.990 1.00 0.00 C ATOM 30 CE2 PHE A 3 3.778 6.216 -5.074 1.00 0.00 C ATOM 31 CZ PHE A 3 2.811 5.230 -5.075 1.00 0.00 C ATOM 0 H PHE A 3 6.213 5.148 -2.097 1.00 0.00 H new ATOM 0 HA PHE A 3 7.901 3.065 -3.235 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.544 4.922 -5.340 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.110 3.225 -5.327 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.803 2.525 -4.840 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.866 6.647 -4.993 1.00 0.00 H new ATOM 0 HE1 PHE A 3 2.428 3.130 -4.989 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.490 7.255 -5.138 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.767 5.497 -5.142 1.00 0.00 H new ATOM 41 N LEU A 4 9.792 4.662 -3.093 1.00 0.00 N ATOM 42 CA LEU A 4 10.915 5.563 -2.855 1.00 0.00 C ATOM 43 C LEU A 4 11.045 6.581 -3.983 1.00 0.00 C ATOM 44 O LEU A 4 11.416 6.236 -5.106 1.00 0.00 O ATOM 45 CB LEU A 4 12.213 4.766 -2.719 1.00 0.00 C ATOM 46 CG LEU A 4 13.502 5.522 -3.043 1.00 0.00 C ATOM 47 CD1 LEU A 4 13.720 6.654 -2.051 1.00 0.00 C ATOM 48 CD2 LEU A 4 14.692 4.573 -3.042 1.00 0.00 C ATOM 0 H LEU A 4 10.056 3.687 -3.235 1.00 0.00 H new ATOM 0 HA LEU A 4 10.727 6.101 -1.926 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.281 4.393 -1.697 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.152 3.896 -3.373 1.00 0.00 H new ATOM 0 HG LEU A 4 13.407 5.953 -4.040 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.642 7.181 -2.297 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.881 7.348 -2.101 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.794 6.245 -1.043 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.601 5.128 -3.275 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.790 4.113 -2.059 1.00 0.00 H new ATOM 0 HD23 LEU A 4 14.539 3.797 -3.792 1.00 0.00 H new ATOM 60 N THR A 5 10.741 7.838 -3.677 1.00 0.00 N ATOM 61 CA THR A 5 10.825 8.907 -4.665 1.00 0.00 C ATOM 62 C THR A 5 12.104 9.718 -4.489 1.00 0.00 C ATOM 63 O THR A 5 12.755 9.651 -3.446 1.00 0.00 O ATOM 64 CB THR A 5 9.614 9.854 -4.573 1.00 0.00 C ATOM 65 OG1 THR A 5 9.100 9.863 -3.236 1.00 0.00 O ATOM 66 CG2 THR A 5 8.519 9.427 -5.539 1.00 0.00 C ATOM 0 H THR A 5 10.434 8.141 -2.753 1.00 0.00 H new ATOM 0 HA THR A 5 10.831 8.431 -5.646 1.00 0.00 H new ATOM 0 HB THR A 5 9.944 10.857 -4.842 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.439 10.581 -3.144 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.674 10.110 -5.456 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.904 9.448 -6.558 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.193 8.416 -5.295 1.00 0.00 H new ATOM 74 N ARG A 6 12.459 10.484 -5.516 1.00 0.00 N ATOM 75 CA ARG A 6 13.661 11.308 -5.475 1.00 0.00 C ATOM 76 C ARG A 6 13.390 12.629 -4.761 1.00 0.00 C ATOM 77 O ARG A 6 14.266 13.490 -4.673 1.00 0.00 O ATOM 78 CB ARG A 6 14.169 11.577 -6.892 1.00 0.00 C ATOM 79 CG ARG A 6 13.822 10.477 -7.883 1.00 0.00 C ATOM 80 CD ARG A 6 14.254 9.111 -7.373 1.00 0.00 C ATOM 81 NE ARG A 6 13.118 8.212 -7.188 1.00 0.00 N ATOM 82 CZ ARG A 6 12.610 7.460 -8.158 1.00 0.00 C ATOM 83 NH1 ARG A 6 13.135 7.499 -9.375 1.00 0.00 N ATOM 84 NH2 ARG A 6 11.575 6.667 -7.912 1.00 0.00 N ATOM 0 H ARG A 6 11.931 10.551 -6.386 1.00 0.00 H new ATOM 0 HA ARG A 6 14.425 10.764 -4.920 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.750 12.519 -7.246 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.252 11.700 -6.863 1.00 0.00 H new ATOM 0 HG2 ARG A 6 12.747 10.475 -8.065 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.307 10.680 -8.838 1.00 0.00 H new ATOM 0 HD2 ARG A 6 14.957 8.667 -8.078 1.00 0.00 H new ATOM 0 HD3 ARG A 6 14.782 9.228 -6.427 1.00 0.00 H new ATOM 0 HE ARG A 6 12.691 8.159 -6.263 1.00 0.00 H new ATOM 0 HH11 ARG A 6 13.931 8.107 -9.568 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.743 6.921 -10.118 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.168 6.634 -6.977 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.186 6.090 -8.658 1.00 0.00 H new ATOM 98 N LEU A 7 12.172 12.782 -4.253 1.00 0.00 N ATOM 99 CA LEU A 7 11.786 13.999 -3.547 1.00 0.00 C ATOM 100 C LEU A 7 12.180 13.923 -2.075 1.00 0.00 C ATOM 101 O LEU A 7 12.429 14.944 -1.436 1.00 0.00 O ATOM 102 CB LEU A 7 10.278 14.227 -3.671 1.00 0.00 C ATOM 103 CG LEU A 7 9.684 14.042 -5.068 1.00 0.00 C ATOM 104 CD1 LEU A 7 8.165 14.065 -5.009 1.00 0.00 C ATOM 105 CD2 LEU A 7 10.200 15.117 -6.013 1.00 0.00 C ATOM 0 H LEU A 7 11.435 12.079 -4.317 1.00 0.00 H new ATOM 0 HA LEU A 7 12.313 14.837 -4.003 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.770 13.545 -2.989 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.055 15.239 -3.334 1.00 0.00 H new ATOM 0 HG LEU A 7 9.997 13.070 -5.450 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.760 13.932 -6.012 1.00 0.00 H new ATOM 0 HD12 LEU A 7 7.814 13.258 -4.366 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.831 15.021 -4.607 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.767 14.970 -7.002 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.917 16.100 -5.635 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.286 15.053 -6.079 1.00 0.00 H new ATOM 117 N GLY A 8 12.238 12.705 -1.545 1.00 0.00 N ATOM 118 CA GLY A 8 12.605 12.519 -0.153 1.00 0.00 C ATOM 119 C GLY A 8 12.711 11.055 0.227 1.00 0.00 C ATOM 120 O GLY A 8 13.803 10.555 0.502 1.00 0.00 O ATOM 0 H GLY A 8 12.038 11.844 -2.054 1.00 0.00 H new ATOM 0 HA2 GLY A 8 13.559 13.011 0.037 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.864 13.004 0.483 1.00 0.00 H new ATOM 124 N THR A 9 11.575 10.366 0.245 1.00 0.00 N ATOM 125 CA THR A 9 11.544 8.952 0.598 1.00 0.00 C ATOM 126 C THR A 9 10.240 8.302 0.150 1.00 0.00 C ATOM 127 O THR A 9 9.460 8.899 -0.592 1.00 0.00 O ATOM 128 CB THR A 9 11.712 8.748 2.115 1.00 0.00 C ATOM 129 OG1 THR A 9 11.886 10.012 2.764 1.00 0.00 O ATOM 130 CG2 THR A 9 12.906 7.852 2.412 1.00 0.00 C ATOM 0 H THR A 9 10.664 10.764 0.019 1.00 0.00 H new ATOM 0 HA THR A 9 12.379 8.479 0.081 1.00 0.00 H new ATOM 0 HB THR A 9 10.812 8.266 2.495 1.00 0.00 H new ATOM 0 HG1 THR A 9 11.991 9.873 3.728 1.00 0.00 H new ATOM 0 HG21 THR A 9 13.005 7.722 3.490 1.00 0.00 H new ATOM 0 HG22 THR A 9 12.757 6.880 1.942 1.00 0.00 H new ATOM 0 HG23 THR A 9 13.812 8.311 2.017 1.00 0.00 H new ATOM 138 N TYR A 10 10.009 7.076 0.606 1.00 0.00 N ATOM 139 CA TYR A 10 8.799 6.344 0.251 1.00 0.00 C ATOM 140 C TYR A 10 7.566 7.232 0.387 1.00 0.00 C ATOM 141 O TYR A 10 7.356 7.871 1.417 1.00 0.00 O ATOM 142 CB TYR A 10 8.649 5.105 1.136 1.00 0.00 C ATOM 143 CG TYR A 10 9.075 3.822 0.459 1.00 0.00 C ATOM 144 CD1 TYR A 10 10.228 3.772 -0.315 1.00 0.00 C ATOM 145 CD2 TYR A 10 8.324 2.661 0.591 1.00 0.00 C ATOM 146 CE1 TYR A 10 10.621 2.602 -0.936 1.00 0.00 C ATOM 147 CE2 TYR A 10 8.709 1.487 -0.025 1.00 0.00 C ATOM 148 CZ TYR A 10 9.859 1.462 -0.788 1.00 0.00 C ATOM 149 OH TYR A 10 10.246 0.295 -1.405 1.00 0.00 O ATOM 0 H TYR A 10 10.644 6.568 1.222 1.00 0.00 H new ATOM 0 HA TYR A 10 8.886 6.031 -0.789 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.240 5.242 2.041 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.608 5.014 1.446 1.00 0.00 H new ATOM 0 HD1 TYR A 10 10.827 4.663 -0.433 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.423 2.677 1.186 1.00 0.00 H new ATOM 0 HE1 TYR A 10 11.520 2.580 -1.534 1.00 0.00 H new ATOM 0 HE2 TYR A 10 8.114 0.593 0.089 1.00 0.00 H new ATOM 0 HH TYR A 10 9.601 -0.413 -1.199 1.00 0.00 H new ATOM 159 N VAL A 11 6.750 7.265 -0.663 1.00 0.00 N ATOM 160 CA VAL A 11 5.536 8.072 -0.663 1.00 0.00 C ATOM 161 C VAL A 11 4.363 7.301 -1.258 1.00 0.00 C ATOM 162 O VAL A 11 4.500 6.638 -2.286 1.00 0.00 O ATOM 163 CB VAL A 11 5.731 9.380 -1.453 1.00 0.00 C ATOM 164 CG1 VAL A 11 6.173 9.082 -2.878 1.00 0.00 C ATOM 165 CG2 VAL A 11 4.452 10.203 -1.444 1.00 0.00 C ATOM 0 H VAL A 11 6.908 6.742 -1.524 1.00 0.00 H new ATOM 0 HA VAL A 11 5.317 8.314 0.377 1.00 0.00 H new ATOM 0 HB VAL A 11 6.515 9.963 -0.969 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.306 10.018 -3.421 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.116 8.536 -2.860 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.414 8.478 -3.376 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.608 11.124 -2.007 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.647 9.629 -1.903 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.184 10.447 -0.416 1.00 0.00 H new ATOM 175 N CYS A 12 3.210 7.393 -0.605 1.00 0.00 N ATOM 176 CA CYS A 12 2.011 6.704 -1.068 1.00 0.00 C ATOM 177 C CYS A 12 0.779 7.590 -0.908 1.00 0.00 C ATOM 178 O CYS A 12 0.631 8.596 -1.603 1.00 0.00 O ATOM 179 CB CYS A 12 1.818 5.398 -0.297 1.00 0.00 C ATOM 180 SG CYS A 12 2.706 5.334 1.292 1.00 0.00 S ATOM 0 H CYS A 12 3.080 7.938 0.247 1.00 0.00 H new ATOM 0 HA CYS A 12 2.138 6.477 -2.126 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.754 5.252 -0.112 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.151 4.568 -0.920 1.00 0.00 H new TER 185 CYS A 12