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+ 150:sc= 0.00587 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 150:sc= -1.23 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.281 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.480 -1.537 -1.012 1.00 0.00 N ATOM 2 CA ALA A 1 2.891 -0.309 -0.493 1.00 0.00 C ATOM 3 C ALA A 1 3.870 0.856 -0.595 1.00 0.00 C ATOM 4 O ALA A 1 5.060 0.707 -0.314 1.00 0.00 O ATOM 5 CB ALA A 1 2.448 -0.504 0.949 1.00 0.00 C ATOM 0 H1 ALA A 1 3.076 -2.354 -0.512 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.275 -1.618 -2.028 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.510 -1.517 -0.867 1.00 0.00 H new ATOM 0 HA ALA A 1 2.018 -0.070 -1.100 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.010 0.421 1.323 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.707 -1.302 0.997 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.309 -0.771 1.561 1.00 0.00 H new ATOM 11 N CYS A 2 3.363 2.016 -1.000 1.00 0.00 N ATOM 12 CA CYS A 2 4.193 3.206 -1.141 1.00 0.00 C ATOM 13 C CYS A 2 5.316 2.971 -2.147 1.00 0.00 C ATOM 14 O CYS A 2 5.532 1.847 -2.601 1.00 0.00 O ATOM 15 CB CYS A 2 4.782 3.606 0.214 1.00 0.00 C ATOM 16 SG CYS A 2 3.534 4.024 1.473 1.00 0.00 S ATOM 0 H CYS A 2 2.381 2.157 -1.236 1.00 0.00 H new ATOM 0 HA CYS A 2 3.563 4.016 -1.510 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.398 2.787 0.586 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.441 4.462 0.073 1.00 0.00 H new ATOM 21 N PHE A 3 6.029 4.038 -2.490 1.00 0.00 N ATOM 22 CA PHE A 3 7.130 3.949 -3.442 1.00 0.00 C ATOM 23 C PHE A 3 8.188 5.008 -3.150 1.00 0.00 C ATOM 24 O PHE A 3 7.867 6.146 -2.803 1.00 0.00 O ATOM 25 CB PHE A 3 6.609 4.112 -4.872 1.00 0.00 C ATOM 26 CG PHE A 3 5.208 4.648 -4.942 1.00 0.00 C ATOM 27 CD1 PHE A 3 4.120 3.793 -4.869 1.00 0.00 C ATOM 28 CD2 PHE A 3 4.979 6.008 -5.083 1.00 0.00 C ATOM 29 CE1 PHE A 3 2.830 4.284 -4.933 1.00 0.00 C ATOM 30 CE2 PHE A 3 3.691 6.504 -5.148 1.00 0.00 C ATOM 31 CZ PHE A 3 2.615 5.641 -5.074 1.00 0.00 C ATOM 0 H PHE A 3 5.864 4.975 -2.123 1.00 0.00 H new ATOM 0 HA PHE A 3 7.588 2.965 -3.339 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.273 4.782 -5.418 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.646 3.146 -5.376 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.282 2.731 -4.761 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.817 6.687 -5.143 1.00 0.00 H new ATOM 0 HE1 PHE A 3 1.991 3.607 -4.873 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.526 7.566 -5.257 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.608 6.027 -5.126 1.00 0.00 H new ATOM 41 N LEU A 4 9.453 4.627 -3.293 1.00 0.00 N ATOM 42 CA LEU A 4 10.561 5.543 -3.045 1.00 0.00 C ATOM 43 C LEU A 4 10.657 6.593 -4.147 1.00 0.00 C ATOM 44 O LEU A 4 10.571 6.274 -5.333 1.00 0.00 O ATOM 45 CB LEU A 4 11.876 4.768 -2.946 1.00 0.00 C ATOM 46 CG LEU A 4 13.147 5.563 -3.250 1.00 0.00 C ATOM 47 CD1 LEU A 4 13.373 6.633 -2.194 1.00 0.00 C ATOM 48 CD2 LEU A 4 14.349 4.633 -3.335 1.00 0.00 C ATOM 0 H LEU A 4 9.737 3.690 -3.579 1.00 0.00 H new ATOM 0 HA LEU A 4 10.375 6.052 -2.100 1.00 0.00 H new ATOM 0 HB2 LEU A 4 11.959 4.359 -1.939 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.828 3.921 -3.631 1.00 0.00 H new ATOM 0 HG LEU A 4 13.023 6.055 -4.215 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.282 7.188 -2.427 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.524 7.316 -2.181 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.476 6.163 -1.216 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.245 5.215 -3.552 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.475 4.113 -2.385 1.00 0.00 H new ATOM 0 HD23 LEU A 4 14.189 3.904 -4.129 1.00 0.00 H new ATOM 60 N THR A 5 10.838 7.848 -3.748 1.00 0.00 N ATOM 61 CA THR A 5 10.947 8.945 -4.701 1.00 0.00 C ATOM 62 C THR A 5 12.184 9.793 -4.425 1.00 0.00 C ATOM 63 O THR A 5 12.704 9.802 -3.309 1.00 0.00 O ATOM 64 CB THR A 5 9.700 9.849 -4.663 1.00 0.00 C ATOM 65 OG1 THR A 5 9.201 9.938 -3.323 1.00 0.00 O ATOM 66 CG2 THR A 5 8.613 9.310 -5.579 1.00 0.00 C ATOM 0 H THR A 5 10.912 8.130 -2.771 1.00 0.00 H new ATOM 0 HA THR A 5 11.031 8.496 -5.691 1.00 0.00 H new ATOM 0 HB THR A 5 9.987 10.841 -5.011 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.770 10.808 -3.192 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.743 9.965 -5.535 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.986 9.270 -6.602 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.330 8.308 -5.257 1.00 0.00 H new ATOM 74 N ARG A 6 12.649 10.503 -5.447 1.00 0.00 N ATOM 75 CA ARG A 6 13.825 11.354 -5.313 1.00 0.00 C ATOM 76 C ARG A 6 13.488 12.632 -4.551 1.00 0.00 C ATOM 77 O ARG A 6 14.365 13.453 -4.275 1.00 0.00 O ATOM 78 CB ARG A 6 14.387 11.703 -6.693 1.00 0.00 C ATOM 79 CG ARG A 6 14.258 10.578 -7.706 1.00 0.00 C ATOM 80 CD ARG A 6 14.820 9.273 -7.164 1.00 0.00 C ATOM 81 NE ARG A 6 13.774 8.280 -6.935 1.00 0.00 N ATOM 82 CZ ARG A 6 13.996 6.970 -6.911 1.00 0.00 C ATOM 83 NH1 ARG A 6 15.221 6.499 -7.100 1.00 0.00 N ATOM 84 NH2 ARG A 6 12.993 6.129 -6.696 1.00 0.00 N ATOM 0 H ARG A 6 12.230 10.506 -6.377 1.00 0.00 H new ATOM 0 HA ARG A 6 14.578 10.804 -4.749 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.871 12.584 -7.074 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.439 11.969 -6.591 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.209 10.442 -7.969 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.784 10.849 -8.622 1.00 0.00 H new ATOM 0 HD2 ARG A 6 15.551 8.874 -7.867 1.00 0.00 H new ATOM 0 HD3 ARG A 6 15.348 9.466 -6.230 1.00 0.00 H new ATOM 0 HE ARG A 6 12.821 8.610 -6.785 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.995 7.143 -7.264 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.389 5.493 -7.081 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.049 6.488 -6.549 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.165 5.124 -6.678 1.00 0.00 H new ATOM 98 N LEU A 7 12.214 12.795 -4.214 1.00 0.00 N ATOM 99 CA LEU A 7 11.760 13.973 -3.483 1.00 0.00 C ATOM 100 C LEU A 7 12.189 13.906 -2.021 1.00 0.00 C ATOM 101 O LEU A 7 12.356 14.933 -1.365 1.00 0.00 O ATOM 102 CB LEU A 7 10.239 14.100 -3.575 1.00 0.00 C ATOM 103 CG LEU A 7 9.680 15.522 -3.529 1.00 0.00 C ATOM 104 CD1 LEU A 7 9.027 15.883 -4.855 1.00 0.00 C ATOM 105 CD2 LEU A 7 8.685 15.668 -2.387 1.00 0.00 C ATOM 0 H LEU A 7 11.476 12.126 -4.435 1.00 0.00 H new ATOM 0 HA LEU A 7 12.220 14.851 -3.937 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.911 13.632 -4.503 1.00 0.00 H new ATOM 0 HB3 LEU A 7 9.797 13.531 -2.757 1.00 0.00 H new ATOM 0 HG LEU A 7 10.507 16.210 -3.355 1.00 0.00 H new ATOM 0 HD11 LEU A 7 8.635 16.899 -4.803 1.00 0.00 H new ATOM 0 HD12 LEU A 7 9.766 15.820 -5.654 1.00 0.00 H new ATOM 0 HD13 LEU A 7 8.211 15.189 -5.060 1.00 0.00 H new ATOM 0 HD21 LEU A 7 8.298 16.687 -2.370 1.00 0.00 H new ATOM 0 HD22 LEU A 7 7.861 14.969 -2.531 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.182 15.453 -1.441 1.00 0.00 H new ATOM 117 N GLY A 8 12.369 12.689 -1.517 1.00 0.00 N ATOM 118 CA GLY A 8 12.779 12.510 -0.137 1.00 0.00 C ATOM 119 C GLY A 8 12.826 11.051 0.270 1.00 0.00 C ATOM 120 O GLY A 8 13.891 10.520 0.588 1.00 0.00 O ATOM 0 H GLY A 8 12.238 11.823 -2.040 1.00 0.00 H new ATOM 0 HA2 GLY A 8 13.763 12.956 0.007 1.00 0.00 H new ATOM 0 HA3 GLY A 8 12.089 13.044 0.516 1.00 0.00 H new ATOM 124 N THR A 9 11.667 10.399 0.263 1.00 0.00 N ATOM 125 CA THR A 9 11.579 8.993 0.636 1.00 0.00 C ATOM 126 C THR A 9 10.264 8.381 0.168 1.00 0.00 C ATOM 127 O THR A 9 9.522 8.993 -0.600 1.00 0.00 O ATOM 128 CB THR A 9 11.704 8.808 2.160 1.00 0.00 C ATOM 129 OG1 THR A 9 11.905 10.077 2.793 1.00 0.00 O ATOM 130 CG2 THR A 9 12.860 7.878 2.500 1.00 0.00 C ATOM 0 H THR A 9 10.776 10.823 0.003 1.00 0.00 H new ATOM 0 HA THR A 9 12.408 8.483 0.146 1.00 0.00 H new ATOM 0 HB THR A 9 10.779 8.362 2.526 1.00 0.00 H new ATOM 0 HG1 THR A 9 11.982 9.951 3.762 1.00 0.00 H new ATOM 0 HG21 THR A 9 12.928 7.763 3.582 1.00 0.00 H new ATOM 0 HG22 THR A 9 12.690 6.904 2.041 1.00 0.00 H new ATOM 0 HG23 THR A 9 13.790 8.300 2.121 1.00 0.00 H new ATOM 138 N TYR A 10 9.981 7.170 0.635 1.00 0.00 N ATOM 139 CA TYR A 10 8.756 6.474 0.262 1.00 0.00 C ATOM 140 C TYR A 10 7.545 7.393 0.395 1.00 0.00 C ATOM 141 O TYR A 10 7.325 8.002 1.442 1.00 0.00 O ATOM 142 CB TYR A 10 8.564 5.231 1.133 1.00 0.00 C ATOM 143 CG TYR A 10 8.871 3.936 0.416 1.00 0.00 C ATOM 144 CD1 TYR A 10 9.951 3.839 -0.453 1.00 0.00 C ATOM 145 CD2 TYR A 10 8.081 2.809 0.607 1.00 0.00 C ATOM 146 CE1 TYR A 10 10.235 2.658 -1.111 1.00 0.00 C ATOM 147 CE2 TYR A 10 8.359 1.624 -0.046 1.00 0.00 C ATOM 148 CZ TYR A 10 9.436 1.553 -0.904 1.00 0.00 C ATOM 149 OH TYR A 10 9.715 0.374 -1.557 1.00 0.00 O ATOM 0 H TYR A 10 10.584 6.650 1.273 1.00 0.00 H new ATOM 0 HA TYR A 10 8.846 6.169 -0.780 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.204 5.311 2.011 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.535 5.204 1.490 1.00 0.00 H new ATOM 0 HD1 TYR A 10 10.579 4.702 -0.617 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.236 2.860 1.277 1.00 0.00 H new ATOM 0 HE1 TYR A 10 11.078 2.600 -1.784 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.736 0.757 0.115 1.00 0.00 H new ATOM 0 HH TYR A 10 9.058 -0.306 -1.300 1.00 0.00 H new ATOM 159 N VAL A 11 6.762 7.488 -0.675 1.00 0.00 N ATOM 160 CA VAL A 11 5.572 8.331 -0.679 1.00 0.00 C ATOM 161 C VAL A 11 4.397 7.619 -1.339 1.00 0.00 C ATOM 162 O VAL A 11 4.537 7.025 -2.409 1.00 0.00 O ATOM 163 CB VAL A 11 5.829 9.661 -1.412 1.00 0.00 C ATOM 164 CG1 VAL A 11 6.402 9.405 -2.798 1.00 0.00 C ATOM 165 CG2 VAL A 11 4.549 10.478 -1.497 1.00 0.00 C ATOM 0 H VAL A 11 6.930 6.992 -1.550 1.00 0.00 H new ATOM 0 HA VAL A 11 5.328 8.540 0.363 1.00 0.00 H new ATOM 0 HB VAL A 11 6.561 10.234 -0.843 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.577 10.356 -3.301 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.344 8.863 -2.708 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.696 8.812 -3.380 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.749 11.414 -2.018 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.793 9.914 -2.043 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.187 10.692 -0.492 1.00 0.00 H new ATOM 175 N CYS A 12 3.237 7.682 -0.694 1.00 0.00 N ATOM 176 CA CYS A 12 2.035 7.043 -1.217 1.00 0.00 C ATOM 177 C CYS A 12 0.859 8.016 -1.218 1.00 0.00 C ATOM 178 O CYS A 12 0.446 8.505 -2.270 1.00 0.00 O ATOM 179 CB CYS A 12 1.687 5.806 -0.388 1.00 0.00 C ATOM 180 SG CYS A 12 2.599 5.684 1.185 1.00 0.00 S ATOM 0 H CYS A 12 3.104 8.169 0.192 1.00 0.00 H new ATOM 0 HA CYS A 12 2.233 6.738 -2.245 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.618 5.813 -0.176 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.888 4.915 -0.983 1.00 0.00 H new TER 185 CYS A 12