USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 161:sc= -1.21 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.32 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.302 -0.277 -2.117 1.00 0.00 N ATOM 2 CA ALA A 1 2.773 -0.077 -0.752 1.00 0.00 C ATOM 3 C ALA A 1 3.884 0.966 -0.702 1.00 0.00 C ATOM 4 O ALA A 1 5.030 0.652 -0.377 1.00 0.00 O ATOM 5 CB ALA A 1 3.255 -1.394 -0.162 1.00 0.00 C ATOM 0 H1 ALA A 1 1.546 -0.992 -2.122 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.933 0.620 -2.492 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.090 -0.602 -2.712 1.00 0.00 H new ATOM 0 HA ALA A 1 1.938 0.291 -0.156 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.604 -1.230 0.858 1.00 0.00 H new ATOM 0 HB2 ALA A 1 2.434 -2.111 -0.154 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.073 -1.786 -0.767 1.00 0.00 H new ATOM 11 N CYS A 2 3.540 2.208 -1.027 1.00 0.00 N ATOM 12 CA CYS A 2 4.508 3.297 -1.020 1.00 0.00 C ATOM 13 C CYS A 2 5.625 3.038 -2.027 1.00 0.00 C ATOM 14 O CYS A 2 5.817 1.910 -2.482 1.00 0.00 O ATOM 15 CB CYS A 2 5.100 3.473 0.380 1.00 0.00 C ATOM 16 SG CYS A 2 3.861 3.803 1.674 1.00 0.00 S ATOM 0 H CYS A 2 2.597 2.485 -1.299 1.00 0.00 H new ATOM 0 HA CYS A 2 3.989 4.212 -1.306 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.655 2.573 0.644 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.816 4.294 0.360 1.00 0.00 H new ATOM 21 N PHE A 3 6.360 4.091 -2.371 1.00 0.00 N ATOM 22 CA PHE A 3 7.457 3.979 -3.325 1.00 0.00 C ATOM 23 C PHE A 3 8.518 5.044 -3.061 1.00 0.00 C ATOM 24 O PHE A 3 8.199 6.214 -2.845 1.00 0.00 O ATOM 25 CB PHE A 3 6.933 4.108 -4.756 1.00 0.00 C ATOM 26 CG PHE A 3 5.485 4.501 -4.831 1.00 0.00 C ATOM 27 CD1 PHE A 3 5.118 5.836 -4.887 1.00 0.00 C ATOM 28 CD2 PHE A 3 4.491 3.536 -4.843 1.00 0.00 C ATOM 29 CE1 PHE A 3 3.787 6.202 -4.957 1.00 0.00 C ATOM 30 CE2 PHE A 3 3.158 3.895 -4.913 1.00 0.00 C ATOM 31 CZ PHE A 3 2.805 5.230 -4.968 1.00 0.00 C ATOM 0 H PHE A 3 6.215 5.031 -2.003 1.00 0.00 H new ATOM 0 HA PHE A 3 7.914 2.997 -3.201 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.530 4.849 -5.288 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.071 3.158 -5.272 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.881 6.600 -4.876 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.761 2.491 -4.797 1.00 0.00 H new ATOM 0 HE1 PHE A 3 3.515 7.246 -5.003 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.393 3.133 -4.925 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.764 5.513 -5.019 1.00 0.00 H new ATOM 41 N LEU A 4 9.780 4.631 -3.080 1.00 0.00 N ATOM 42 CA LEU A 4 10.889 5.548 -2.843 1.00 0.00 C ATOM 43 C LEU A 4 11.002 6.569 -3.971 1.00 0.00 C ATOM 44 O LEU A 4 11.370 6.230 -5.096 1.00 0.00 O ATOM 45 CB LEU A 4 12.200 4.771 -2.710 1.00 0.00 C ATOM 46 CG LEU A 4 13.476 5.549 -3.034 1.00 0.00 C ATOM 47 CD1 LEU A 4 13.679 6.680 -2.037 1.00 0.00 C ATOM 48 CD2 LEU A 4 14.680 4.618 -3.039 1.00 0.00 C ATOM 0 H LEU A 4 10.061 3.667 -3.257 1.00 0.00 H new ATOM 0 HA LEU A 4 10.694 6.082 -1.913 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.276 4.397 -1.689 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.152 3.901 -3.365 1.00 0.00 H new ATOM 0 HG LEU A 4 13.372 5.983 -4.028 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.592 7.223 -2.283 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.829 7.361 -2.081 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.762 6.268 -1.031 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.580 5.188 -3.271 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.787 4.156 -2.058 1.00 0.00 H new ATOM 0 HD23 LEU A 4 14.537 3.843 -3.792 1.00 0.00 H new ATOM 60 N THR A 5 10.684 7.823 -3.662 1.00 0.00 N ATOM 61 CA THR A 5 10.750 8.894 -4.648 1.00 0.00 C ATOM 62 C THR A 5 12.037 9.698 -4.500 1.00 0.00 C ATOM 63 O THR A 5 12.704 9.635 -3.468 1.00 0.00 O ATOM 64 CB THR A 5 9.546 9.846 -4.525 1.00 0.00 C ATOM 65 OG1 THR A 5 9.040 9.826 -3.186 1.00 0.00 O ATOM 66 CG2 THR A 5 8.442 9.450 -5.495 1.00 0.00 C ATOM 0 H THR A 5 10.378 8.121 -2.736 1.00 0.00 H new ATOM 0 HA THR A 5 10.731 8.422 -5.630 1.00 0.00 H new ATOM 0 HB THR A 5 9.881 10.854 -4.771 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.497 10.627 -3.030 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.602 10.137 -5.390 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.821 9.494 -6.516 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.111 8.435 -5.275 1.00 0.00 H new ATOM 74 N ARG A 6 12.378 10.455 -5.538 1.00 0.00 N ATOM 75 CA ARG A 6 13.585 11.272 -5.523 1.00 0.00 C ATOM 76 C ARG A 6 13.332 12.605 -4.824 1.00 0.00 C ATOM 77 O ARG A 6 14.210 13.466 -4.767 1.00 0.00 O ATOM 78 CB ARG A 6 14.077 11.519 -6.950 1.00 0.00 C ATOM 79 CG ARG A 6 13.708 10.410 -7.922 1.00 0.00 C ATOM 80 CD ARG A 6 14.139 9.047 -7.402 1.00 0.00 C ATOM 81 NE ARG A 6 13.001 8.158 -7.189 1.00 0.00 N ATOM 82 CZ ARG A 6 12.474 7.398 -8.143 1.00 0.00 C ATOM 83 NH1 ARG A 6 12.980 7.420 -9.368 1.00 0.00 N ATOM 84 NH2 ARG A 6 11.438 6.614 -7.872 1.00 0.00 N ATOM 0 H ARG A 6 11.836 10.519 -6.399 1.00 0.00 H new ATOM 0 HA ARG A 6 14.352 10.731 -4.969 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.662 12.460 -7.311 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.161 11.633 -6.937 1.00 0.00 H new ATOM 0 HG2 ARG A 6 12.631 10.413 -8.088 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.179 10.598 -8.887 1.00 0.00 H new ATOM 0 HD2 ARG A 6 14.828 8.590 -8.112 1.00 0.00 H new ATOM 0 HD3 ARG A 6 14.682 9.172 -6.465 1.00 0.00 H new ATOM 0 HE ARG A 6 12.588 8.118 -6.257 1.00 0.00 H new ATOM 0 HH11 ARG A 6 13.776 8.021 -9.580 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.573 6.835 -10.098 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.046 6.595 -6.931 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.034 6.031 -8.605 1.00 0.00 H new ATOM 98 N LEU A 7 12.125 12.768 -4.293 1.00 0.00 N ATOM 99 CA LEU A 7 11.754 13.995 -3.597 1.00 0.00 C ATOM 100 C LEU A 7 12.170 13.937 -2.131 1.00 0.00 C ATOM 101 O LEU A 7 12.440 14.965 -1.511 1.00 0.00 O ATOM 102 CB LEU A 7 10.246 14.229 -3.702 1.00 0.00 C ATOM 103 CG LEU A 7 9.632 14.038 -5.090 1.00 0.00 C ATOM 104 CD1 LEU A 7 8.144 14.351 -5.063 1.00 0.00 C ATOM 105 CD2 LEU A 7 10.344 14.911 -6.113 1.00 0.00 C ATOM 0 H LEU A 7 11.386 12.066 -4.331 1.00 0.00 H new ATOM 0 HA LEU A 7 12.278 14.825 -4.072 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.745 13.554 -3.009 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.032 15.244 -3.369 1.00 0.00 H new ATOM 0 HG LEU A 7 9.758 12.995 -5.382 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.724 14.210 -6.059 1.00 0.00 H new ATOM 0 HD12 LEU A 7 7.645 13.684 -4.361 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.995 15.384 -4.750 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.894 14.762 -7.095 1.00 0.00 H new ATOM 0 HD22 LEU A 7 10.250 15.958 -5.826 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.399 14.639 -6.152 1.00 0.00 H new ATOM 117 N GLY A 8 12.223 12.727 -1.584 1.00 0.00 N ATOM 118 CA GLY A 8 12.609 12.557 -0.195 1.00 0.00 C ATOM 119 C GLY A 8 12.728 11.098 0.199 1.00 0.00 C ATOM 120 O GLY A 8 13.824 10.609 0.475 1.00 0.00 O ATOM 0 H GLY A 8 12.006 11.861 -2.077 1.00 0.00 H new ATOM 0 HA2 GLY A 8 13.563 13.056 -0.022 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.874 13.044 0.445 1.00 0.00 H new ATOM 124 N THR A 9 11.597 10.400 0.229 1.00 0.00 N ATOM 125 CA THR A 9 11.578 8.990 0.595 1.00 0.00 C ATOM 126 C THR A 9 10.269 8.331 0.178 1.00 0.00 C ATOM 127 O THR A 9 9.474 8.917 -0.557 1.00 0.00 O ATOM 128 CB THR A 9 11.775 8.801 2.111 1.00 0.00 C ATOM 129 OG1 THR A 9 11.965 10.072 2.743 1.00 0.00 O ATOM 130 CG2 THR A 9 12.972 7.905 2.394 1.00 0.00 C ATOM 0 H THR A 9 10.681 10.789 0.004 1.00 0.00 H new ATOM 0 HA THR A 9 12.405 8.515 0.066 1.00 0.00 H new ATOM 0 HB THR A 9 10.881 8.325 2.514 1.00 0.00 H new ATOM 0 HG1 THR A 9 12.088 9.943 3.707 1.00 0.00 H new ATOM 0 HG21 THR A 9 13.091 7.786 3.471 1.00 0.00 H new ATOM 0 HG22 THR A 9 12.812 6.929 1.937 1.00 0.00 H new ATOM 0 HG23 THR A 9 13.872 8.357 1.977 1.00 0.00 H new ATOM 138 N TYR A 10 10.050 7.110 0.652 1.00 0.00 N ATOM 139 CA TYR A 10 8.836 6.370 0.326 1.00 0.00 C ATOM 140 C TYR A 10 7.601 7.253 0.482 1.00 0.00 C ATOM 141 O TYR A 10 7.387 7.861 1.531 1.00 0.00 O ATOM 142 CB TYR A 10 8.710 5.136 1.222 1.00 0.00 C ATOM 143 CG TYR A 10 9.112 3.849 0.538 1.00 0.00 C ATOM 144 CD1 TYR A 10 8.368 2.687 0.707 1.00 0.00 C ATOM 145 CD2 TYR A 10 10.237 3.793 -0.276 1.00 0.00 C ATOM 146 CE1 TYR A 10 8.732 1.509 0.085 1.00 0.00 C ATOM 147 CE2 TYR A 10 10.608 2.619 -0.902 1.00 0.00 C ATOM 148 CZ TYR A 10 9.852 1.480 -0.719 1.00 0.00 C ATOM 149 OH TYR A 10 10.219 0.308 -1.340 1.00 0.00 O ATOM 0 H TYR A 10 10.697 6.611 1.263 1.00 0.00 H new ATOM 0 HA TYR A 10 8.904 6.051 -0.714 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.329 5.276 2.108 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.679 5.049 1.564 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.490 2.706 1.336 1.00 0.00 H new ATOM 0 HD2 TYR A 10 10.831 4.683 -0.422 1.00 0.00 H new ATOM 0 HE1 TYR A 10 8.143 0.615 0.227 1.00 0.00 H new ATOM 0 HE2 TYR A 10 11.485 2.593 -1.531 1.00 0.00 H new ATOM 0 HH TYR A 10 11.029 0.459 -1.870 1.00 0.00 H new ATOM 159 N VAL A 11 6.792 7.318 -0.570 1.00 0.00 N ATOM 160 CA VAL A 11 5.577 8.124 -0.552 1.00 0.00 C ATOM 161 C VAL A 11 4.404 7.364 -1.159 1.00 0.00 C ATOM 162 O VAL A 11 4.536 6.726 -2.204 1.00 0.00 O ATOM 163 CB VAL A 11 5.770 9.446 -1.318 1.00 0.00 C ATOM 164 CG1 VAL A 11 6.258 9.177 -2.734 1.00 0.00 C ATOM 165 CG2 VAL A 11 4.475 10.245 -1.335 1.00 0.00 C ATOM 0 H VAL A 11 6.956 6.822 -1.446 1.00 0.00 H new ATOM 0 HA VAL A 11 5.360 8.346 0.493 1.00 0.00 H new ATOM 0 HB VAL A 11 6.529 10.036 -0.804 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.389 10.123 -3.260 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.210 8.648 -2.696 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.525 8.567 -3.262 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.629 11.176 -1.880 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.695 9.663 -1.825 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.172 10.469 -0.312 1.00 0.00 H new ATOM 175 N CYS A 12 3.254 7.436 -0.497 1.00 0.00 N ATOM 176 CA CYS A 12 2.055 6.755 -0.970 1.00 0.00 C ATOM 177 C CYS A 12 0.828 7.652 -0.830 1.00 0.00 C ATOM 178 O CYS A 12 0.573 8.507 -1.678 1.00 0.00 O ATOM 179 CB CYS A 12 1.841 5.454 -0.193 1.00 0.00 C ATOM 180 SG CYS A 12 2.770 5.362 1.371 1.00 0.00 S ATOM 0 H CYS A 12 3.127 7.960 0.369 1.00 0.00 H new ATOM 0 HA CYS A 12 2.193 6.521 -2.026 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.778 5.341 0.021 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.130 4.614 -0.825 1.00 0.00 H new TER 185 CYS A 12