USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 0 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 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 178:sc= -0.594 (180deg=-0.607) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 7 1.747 10.102 1.063 1.00 0.00 N ATOM 47 CA GLU A 7 1.759 8.635 1.382 1.00 0.00 C ATOM 48 C GLU A 7 0.808 7.821 0.426 1.00 0.00 C ATOM 49 O GLU A 7 0.429 6.686 0.720 1.00 0.00 O ATOM 50 CB GLU A 7 1.442 8.531 2.915 1.00 0.00 C ATOM 51 CG GLU A 7 2.093 9.633 3.814 1.00 0.00 C ATOM 52 CD GLU A 7 2.040 9.443 5.319 1.00 0.00 C ATOM 53 OE1 GLU A 7 2.508 8.414 5.851 1.00 0.00 O ATOM 54 OE2 GLU A 7 1.516 10.362 5.982 1.00 0.00 O ATOM 0 HA GLU A 7 2.725 8.167 1.195 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.361 8.570 3.048 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.772 7.555 3.271 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.140 9.725 3.525 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.613 10.583 3.580 1.00 0.00 H new ATOM 55 N PHE A 8 0.365 8.433 -0.703 1.00 0.00 N ATOM 56 CA PHE A 8 -0.382 7.709 -1.789 1.00 0.00 C ATOM 57 C PHE A 8 0.521 6.691 -2.588 1.00 0.00 C ATOM 58 O PHE A 8 0.028 5.686 -3.102 1.00 0.00 O ATOM 59 CB PHE A 8 -1.047 8.698 -2.804 1.00 0.00 C ATOM 60 CG PHE A 8 -2.294 8.187 -3.558 1.00 0.00 C ATOM 61 CD1 PHE A 8 -2.153 7.235 -4.575 1.00 0.00 C ATOM 62 CD2 PHE A 8 -3.572 8.653 -3.229 1.00 0.00 C ATOM 63 CE1 PHE A 8 -3.271 6.750 -5.248 1.00 0.00 C ATOM 64 CE2 PHE A 8 -4.690 8.166 -3.904 1.00 0.00 C ATOM 65 CZ PHE A 8 -4.541 7.217 -4.909 1.00 0.00 C ATOM 0 H PHE A 8 0.507 9.425 -0.894 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.157 7.146 -1.269 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -1.324 9.604 -2.264 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -0.297 8.983 -3.542 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.170 6.874 -4.839 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.692 9.392 -2.450 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.155 6.014 -6.030 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -5.675 8.527 -3.646 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.410 6.841 -5.428 1.00 0.00 H new ATOM 66 N GLY A 9 1.825 6.997 -2.738 1.00 0.00 N ATOM 67 CA GLY A 9 2.844 6.007 -3.246 1.00 0.00 C ATOM 68 C GLY A 9 3.176 4.897 -2.162 1.00 0.00 C ATOM 69 O GLY A 9 3.367 3.715 -2.452 1.00 0.00 O ATOM 0 H GLY A 9 2.214 7.914 -2.520 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.468 5.530 -4.151 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.758 6.534 -3.519 1.00 0.00 H new ATOM 70 N VAL A 10 3.177 5.309 -0.874 1.00 0.00 N ATOM 71 CA VAL A 10 3.054 4.408 0.324 1.00 0.00 C ATOM 72 C VAL A 10 1.753 3.513 0.253 1.00 0.00 C ATOM 73 O VAL A 10 1.734 2.391 0.766 1.00 0.00 O ATOM 74 CB VAL A 10 3.134 5.260 1.654 1.00 0.00 C ATOM 75 CG1 VAL A 10 3.558 4.494 2.928 1.00 0.00 C ATOM 76 CG2 VAL A 10 4.178 6.430 1.535 1.00 0.00 C ATOM 0 H VAL A 10 3.264 6.293 -0.620 1.00 0.00 H new ATOM 0 HA VAL A 10 3.894 3.713 0.325 1.00 0.00 H new ATOM 0 HB VAL A 10 2.103 5.597 1.761 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.578 5.180 3.775 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.845 3.693 3.125 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.551 4.068 2.783 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.203 6.992 2.469 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.166 6.017 1.333 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.889 7.094 0.720 1.00 0.00 H new ATOM 77 N VAL A 11 0.685 3.992 -0.419 1.00 0.00 N ATOM 78 CA VAL A 11 -0.638 3.300 -0.540 1.00 0.00 C ATOM 79 C VAL A 11 -0.568 2.133 -1.591 1.00 0.00 C ATOM 80 O VAL A 11 -1.024 1.014 -1.350 1.00 0.00 O ATOM 81 CB VAL A 11 -1.828 4.319 -0.883 1.00 0.00 C ATOM 82 CG1 VAL A 11 -3.206 3.606 -0.857 1.00 0.00 C ATOM 83 CG2 VAL A 11 -1.928 5.426 0.199 1.00 0.00 C ATOM 0 H VAL A 11 0.708 4.888 -0.906 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.864 2.868 0.435 1.00 0.00 H new ATOM 0 HB VAL A 11 -1.604 4.724 -1.870 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -3.992 4.324 -1.093 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.214 2.803 -1.594 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.382 3.190 0.135 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.741 6.107 -0.052 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.123 4.970 1.169 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.990 5.980 0.241 1.00 0.00 H new ATOM 84 N LEU A 12 -0.102 2.443 -2.821 1.00 0.00 N ATOM 85 CA LEU A 12 -0.080 1.487 -3.977 1.00 0.00 C ATOM 86 C LEU A 12 0.976 0.335 -3.838 1.00 0.00 C ATOM 87 O LEU A 12 0.814 -0.769 -4.357 1.00 0.00 O ATOM 88 CB LEU A 12 0.193 2.287 -5.305 1.00 0.00 C ATOM 89 CG LEU A 12 -0.743 3.514 -5.474 1.00 0.00 C ATOM 90 CD1 LEU A 12 -0.881 3.911 -6.941 1.00 0.00 C ATOM 91 CD2 LEU A 12 -2.212 3.152 -4.987 1.00 0.00 C ATOM 0 H LEU A 12 0.273 3.363 -3.052 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.057 1.004 -3.995 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.230 2.623 -5.314 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.067 1.620 -6.158 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.303 4.323 -4.891 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.543 4.773 -7.024 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.100 4.166 -7.343 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.298 3.077 -7.506 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.860 4.020 -5.110 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.598 2.323 -5.581 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.186 2.864 -3.936 1.00 0.00 H new ATOM 92 N SER A 13 2.137 0.631 -3.206 1.00 0.00 N ATOM 93 CA SER A 13 3.049 -0.400 -2.613 1.00 0.00 C ATOM 94 C SER A 13 2.536 -1.022 -1.257 1.00 0.00 C ATOM 95 O SER A 13 2.919 -2.133 -0.881 1.00 0.00 O ATOM 96 CB SER A 13 4.468 0.199 -2.422 1.00 0.00 C ATOM 97 OG SER A 13 5.468 -0.797 -2.200 1.00 0.00 O ATOM 0 H SER A 13 2.475 1.586 -3.088 1.00 0.00 H new ATOM 0 HA SER A 13 3.073 -1.225 -3.325 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.733 0.781 -3.305 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.455 0.888 -1.577 1.00 0.00 H new ATOM 0 HG SER A 13 6.341 -0.365 -2.088 1.00 0.00 H new ATOM 98 N VAL A 14 1.621 -0.318 -0.563 1.00 0.00 N ATOM 99 CA VAL A 14 0.698 -0.943 0.442 1.00 0.00 C ATOM 100 C VAL A 14 -0.309 -1.929 -0.280 1.00 0.00 C ATOM 101 O VAL A 14 -0.681 -2.938 0.319 1.00 0.00 O ATOM 102 CB VAL A 14 -0.054 0.136 1.301 1.00 0.00 C ATOM 103 CG1 VAL A 14 -1.479 -0.314 1.782 1.00 0.00 C ATOM 104 CG2 VAL A 14 0.677 0.562 2.600 1.00 0.00 C ATOM 0 H VAL A 14 1.490 0.688 -0.671 1.00 0.00 H new ATOM 0 HA VAL A 14 1.301 -1.523 1.140 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.104 0.964 0.593 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.934 0.484 2.369 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.104 -0.529 0.916 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.390 -1.210 2.396 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.081 1.309 3.124 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.815 -0.308 3.242 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.650 0.985 2.348 1.00 0.00 H new ATOM 105 N ASP A 15 -0.636 -1.650 -1.554 1.00 0.00 N ATOM 106 CA ASP A 15 -1.494 -2.526 -2.423 1.00 0.00 C ATOM 107 C ASP A 15 -0.696 -3.812 -2.887 1.00 0.00 C ATOM 108 O ASP A 15 -1.226 -4.916 -2.989 1.00 0.00 O ATOM 109 CB ASP A 15 -2.051 -1.664 -3.594 1.00 0.00 C ATOM 110 CG ASP A 15 -3.327 -0.859 -3.304 1.00 0.00 C ATOM 111 OD1 ASP A 15 -3.243 0.201 -2.639 1.00 0.00 O ATOM 112 OD2 ASP A 15 -4.408 -1.265 -3.775 1.00 0.00 O ATOM 0 H ASP A 15 -0.317 -0.806 -2.029 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.348 -2.912 -1.867 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.272 -0.968 -3.907 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.248 -2.323 -4.440 1.00 0.00 H new ATOM 113 N ALA A 16 0.632 -3.646 -3.123 1.00 0.00 N ATOM 114 CA ALA A 16 1.664 -4.730 -3.045 1.00 0.00 C ATOM 115 C ALA A 16 1.646 -5.525 -1.675 1.00 0.00 C ATOM 116 O ALA A 16 2.072 -6.677 -1.594 1.00 0.00 O ATOM 117 CB ALA A 16 3.051 -4.095 -3.313 1.00 0.00 C ATOM 0 H ALA A 16 1.029 -2.742 -3.378 1.00 0.00 H new ATOM 0 HA ALA A 16 1.432 -5.478 -3.803 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.820 -4.866 -3.261 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.058 -3.641 -4.304 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.252 -3.331 -2.562 1.00 0.00 H new ATOM 118 N LEU A 17 1.218 -4.831 -0.603 1.00 0.00 N ATOM 119 CA LEU A 17 0.791 -5.464 0.690 1.00 0.00 C ATOM 120 C LEU A 17 -0.724 -5.853 0.810 1.00 0.00 C ATOM 121 O LEU A 17 -1.126 -6.500 1.785 1.00 0.00 O ATOM 122 CB LEU A 17 1.199 -4.482 1.853 1.00 0.00 C ATOM 123 CG LEU A 17 2.713 -4.116 1.814 1.00 0.00 C ATOM 124 CD1 LEU A 17 3.123 -2.919 2.674 1.00 0.00 C ATOM 125 CD2 LEU A 17 3.505 -5.370 2.332 1.00 0.00 C ATOM 0 H LEU A 17 1.153 -3.813 -0.595 1.00 0.00 H new ATOM 0 HA LEU A 17 1.301 -6.426 0.746 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.605 -3.571 1.781 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.963 -4.941 2.813 1.00 0.00 H new ATOM 0 HG LEU A 17 2.937 -3.835 0.785 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.195 -2.750 2.575 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.584 -2.031 2.343 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.883 -3.121 3.718 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.574 -5.156 2.321 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.192 -5.603 3.350 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.299 -6.223 1.685 1.00 0.00 H new ATOM 126 N LYS A 18 -1.578 -5.540 -0.184 1.00 0.00 N ATOM 127 CA LYS A 18 -2.839 -6.308 -0.475 1.00 0.00 C ATOM 128 C LYS A 18 -2.521 -7.686 -1.198 1.00 0.00 C ATOM 129 O LYS A 18 -3.283 -8.651 -1.202 1.00 0.00 O ATOM 130 CB LYS A 18 -3.831 -5.390 -1.259 1.00 0.00 C ATOM 131 CG LYS A 18 -4.344 -4.215 -0.331 1.00 0.00 C ATOM 132 CD LYS A 18 -3.187 -3.419 0.282 1.00 0.00 C ATOM 133 CE LYS A 18 -3.485 -2.669 1.589 1.00 0.00 C ATOM 134 NZ LYS A 18 -4.792 -3.126 2.135 1.00 0.00 N ATOM 0 H LYS A 18 -1.428 -4.753 -0.815 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.331 -6.589 0.456 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.337 -4.978 -2.139 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.677 -5.978 -1.614 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.977 -3.545 -0.912 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.963 -4.627 0.466 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.360 -4.105 0.464 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.843 -2.694 -0.456 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.692 -2.851 2.314 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.510 -1.595 1.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.979 -2.644 3.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.549 -2.900 1.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.763 -4.154 2.291 1.00 0.00 H new ATOM 135 N LEU A 19 -1.297 -7.786 -1.771 1.00 0.00 N ATOM 136 CA LEU A 19 -0.485 -9.009 -2.064 1.00 0.00 C ATOM 137 C LEU A 19 0.210 -9.610 -0.786 1.00 0.00 C ATOM 138 O LEU A 19 0.304 -10.825 -0.594 1.00 0.00 O ATOM 139 CB LEU A 19 0.576 -8.630 -3.167 1.00 0.00 C ATOM 140 CG LEU A 19 -0.116 -8.061 -4.468 1.00 0.00 C ATOM 141 CD1 LEU A 19 0.913 -7.384 -5.372 1.00 0.00 C ATOM 142 CD2 LEU A 19 -0.837 -9.173 -5.256 1.00 0.00 C ATOM 0 H LEU A 19 -0.803 -6.945 -2.069 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.150 -9.795 -2.422 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.268 -7.888 -2.768 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.166 -9.510 -3.423 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.856 -7.328 -4.147 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.417 -6.999 -6.263 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.384 -6.561 -4.834 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.673 -8.109 -5.665 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.302 -8.746 -6.145 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.116 -9.934 -5.554 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.604 -9.626 -4.627 1.00 0.00 H new ATOM 143 N SER A 20 0.686 -8.715 0.112 1.00 0.00 N ATOM 144 CA SER A 20 0.977 -9.055 1.550 1.00 0.00 C ATOM 145 C SER A 20 -0.115 -10.071 2.093 1.00 0.00 C ATOM 146 O SER A 20 0.118 -10.995 2.872 1.00 0.00 O ATOM 147 CB SER A 20 1.019 -7.811 2.488 1.00 0.00 C ATOM 148 OG SER A 20 1.912 -7.950 3.590 1.00 0.00 O ATOM 0 H SER A 20 0.882 -7.742 -0.124 1.00 0.00 H new ATOM 0 HA SER A 20 1.971 -9.502 1.563 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.310 -6.938 1.905 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.015 -7.620 2.868 1.00 0.00 H new ATOM 0 HG SER A 20 1.890 -7.135 4.134 1.00 0.00 H new ATOM 149 N ARG A 21 -1.387 -9.817 1.688 1.00 0.00 N ATOM 150 CA ARG A 21 -2.645 -10.462 2.194 1.00 0.00 C ATOM 151 C ARG A 21 -3.021 -11.771 1.399 1.00 0.00 C ATOM 152 O ARG A 21 -3.283 -12.828 1.975 1.00 0.00 O ATOM 153 CB ARG A 21 -3.787 -9.401 2.098 1.00 0.00 C ATOM 154 CG ARG A 21 -3.261 -7.950 2.383 1.00 0.00 C ATOM 155 CD ARG A 21 -3.768 -7.376 3.711 1.00 0.00 C ATOM 156 NE ARG A 21 -3.079 -6.075 3.950 1.00 0.00 N ATOM 157 CZ ARG A 21 -2.764 -5.572 5.137 1.00 0.00 C ATOM 158 NH1 ARG A 21 -3.014 -6.173 6.266 1.00 0.00 N ATOM 159 NH2 ARG A 21 -2.175 -4.419 5.175 1.00 0.00 N ATOM 0 H ARG A 21 -1.581 -9.124 0.965 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.494 -10.781 3.225 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.234 -9.437 1.104 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.574 -9.649 2.810 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.171 -7.960 2.391 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.568 -7.293 1.569 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.848 -7.233 3.676 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.565 -8.069 4.527 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.828 -5.524 3.129 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.477 -7.082 6.268 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.747 -5.734 7.147 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.966 -3.924 4.308 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.920 -4.006 6.072 1.00 0.00 H new