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+ -177:sc= -0.742 (180deg=-0.803) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 7 1.875 10.146 0.962 1.00 0.00 N ATOM 47 CA GLU A 7 1.796 8.701 1.362 1.00 0.00 C ATOM 48 C GLU A 7 0.706 7.919 0.537 1.00 0.00 C ATOM 49 O GLU A 7 0.334 6.795 0.881 1.00 0.00 O ATOM 50 CB GLU A 7 1.601 8.692 2.917 1.00 0.00 C ATOM 51 CG GLU A 7 2.538 9.660 3.715 1.00 0.00 C ATOM 52 CD GLU A 7 2.862 9.306 5.155 1.00 0.00 C ATOM 53 OE1 GLU A 7 2.869 8.092 5.446 1.00 0.00 O ATOM 54 OE2 GLU A 7 3.104 10.198 5.995 1.00 0.00 O ATOM 0 HA GLU A 7 2.707 8.152 1.121 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.566 8.951 3.138 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.760 7.677 3.281 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.479 9.740 3.170 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.081 10.649 3.708 1.00 0.00 H new ATOM 55 N PHE A 8 0.240 8.498 -0.597 1.00 0.00 N ATOM 56 CA PHE A 8 -0.533 7.754 -1.653 1.00 0.00 C ATOM 57 C PHE A 8 0.355 6.744 -2.474 1.00 0.00 C ATOM 58 O PHE A 8 -0.150 5.769 -3.032 1.00 0.00 O ATOM 59 CB PHE A 8 -1.243 8.732 -2.646 1.00 0.00 C ATOM 60 CG PHE A 8 -2.589 8.272 -3.245 1.00 0.00 C ATOM 61 CD1 PHE A 8 -3.786 8.483 -2.556 1.00 0.00 C ATOM 62 CD2 PHE A 8 -2.613 7.574 -4.462 1.00 0.00 C ATOM 63 CE1 PHE A 8 -4.990 8.009 -3.068 1.00 0.00 C ATOM 64 CE2 PHE A 8 -3.820 7.098 -4.971 1.00 0.00 C ATOM 65 CZ PHE A 8 -5.004 7.315 -4.277 1.00 0.00 C ATOM 0 H PHE A 8 0.381 9.484 -0.815 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.281 7.179 -1.107 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -1.408 9.677 -2.129 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -0.558 8.934 -3.469 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.777 9.018 -1.618 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.695 7.405 -5.005 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -5.911 8.178 -2.530 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.835 6.559 -5.907 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.937 6.945 -4.675 1.00 0.00 H new ATOM 66 N GLY A 9 1.669 7.020 -2.600 1.00 0.00 N ATOM 67 CA GLY A 9 2.663 6.031 -3.155 1.00 0.00 C ATOM 68 C GLY A 9 3.068 4.935 -2.085 1.00 0.00 C ATOM 69 O GLY A 9 3.223 3.747 -2.373 1.00 0.00 O ATOM 0 H GLY A 9 2.082 7.913 -2.330 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.238 5.542 -4.032 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.556 6.561 -3.487 1.00 0.00 H new ATOM 70 N VAL A 10 3.173 5.359 -0.806 1.00 0.00 N ATOM 71 CA VAL A 10 3.066 4.480 0.409 1.00 0.00 C ATOM 72 C VAL A 10 1.775 3.571 0.362 1.00 0.00 C ATOM 73 O VAL A 10 1.784 2.440 0.856 1.00 0.00 O ATOM 74 CB VAL A 10 3.143 5.358 1.722 1.00 0.00 C ATOM 75 CG1 VAL A 10 3.497 4.610 3.027 1.00 0.00 C ATOM 76 CG2 VAL A 10 4.244 6.481 1.604 1.00 0.00 C ATOM 0 H VAL A 10 3.338 6.338 -0.571 1.00 0.00 H new ATOM 0 HA VAL A 10 3.913 3.794 0.418 1.00 0.00 H new ATOM 0 HB VAL A 10 2.124 5.738 1.792 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.520 5.317 3.857 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.746 3.844 3.223 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.475 4.141 2.923 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.269 7.065 2.524 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.218 6.020 1.441 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.007 7.136 0.765 1.00 0.00 H new ATOM 77 N VAL A 11 0.690 4.042 -0.286 1.00 0.00 N ATOM 78 CA VAL A 11 -0.619 3.323 -0.393 1.00 0.00 C ATOM 79 C VAL A 11 -0.535 2.152 -1.439 1.00 0.00 C ATOM 80 O VAL A 11 -0.800 0.992 -1.123 1.00 0.00 O ATOM 81 CB VAL A 11 -1.841 4.309 -0.720 1.00 0.00 C ATOM 82 CG1 VAL A 11 -3.196 3.551 -0.690 1.00 0.00 C ATOM 83 CG2 VAL A 11 -1.965 5.408 0.363 1.00 0.00 C ATOM 0 H VAL A 11 0.687 4.945 -0.760 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.823 2.893 0.587 1.00 0.00 H new ATOM 0 HB VAL A 11 -1.637 4.728 -1.705 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.006 4.245 -0.915 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.184 2.754 -1.433 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.351 3.122 0.300 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.800 6.065 0.121 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.138 4.944 1.334 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.044 5.990 0.398 1.00 0.00 H new ATOM 84 N LEU A 12 -0.259 2.481 -2.719 1.00 0.00 N ATOM 85 CA LEU A 12 -0.246 1.511 -3.869 1.00 0.00 C ATOM 86 C LEU A 12 0.867 0.409 -3.752 1.00 0.00 C ATOM 87 O LEU A 12 0.824 -0.659 -4.365 1.00 0.00 O ATOM 88 CB LEU A 12 -0.059 2.304 -5.214 1.00 0.00 C ATOM 89 CG LEU A 12 -0.996 3.535 -5.330 1.00 0.00 C ATOM 90 CD1 LEU A 12 -1.312 3.978 -6.756 1.00 0.00 C ATOM 91 CD2 LEU A 12 -2.397 3.091 -4.708 1.00 0.00 C ATOM 0 H LEU A 12 -0.034 3.435 -3.001 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.202 0.989 -3.850 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.977 2.635 -5.293 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.244 1.633 -6.053 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.487 4.361 -4.833 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.973 4.844 -6.730 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.387 4.243 -7.268 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.802 3.164 -7.290 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.099 3.923 -4.763 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.792 2.244 -5.269 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.257 2.802 -3.666 1.00 0.00 H new ATOM 92 N SER A 13 1.956 0.726 -3.001 1.00 0.00 N ATOM 93 CA SER A 13 2.914 -0.292 -2.457 1.00 0.00 C ATOM 94 C SER A 13 2.352 -1.144 -1.252 1.00 0.00 C ATOM 95 O SER A 13 2.785 -2.270 -1.008 1.00 0.00 O ATOM 96 CB SER A 13 4.238 0.406 -2.043 1.00 0.00 C ATOM 97 OG SER A 13 4.864 -0.185 -0.903 1.00 0.00 O ATOM 0 H SER A 13 2.199 1.685 -2.754 1.00 0.00 H new ATOM 0 HA SER A 13 3.086 -1.004 -3.264 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.932 0.378 -2.883 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.035 1.456 -1.832 1.00 0.00 H new ATOM 0 HG SER A 13 5.691 0.299 -0.696 1.00 0.00 H new ATOM 98 N VAL A 14 1.432 -0.533 -0.475 1.00 0.00 N ATOM 99 CA VAL A 14 0.524 -1.269 0.462 1.00 0.00 C ATOM 100 C VAL A 14 -0.559 -2.106 -0.339 1.00 0.00 C ATOM 101 O VAL A 14 -1.071 -3.063 0.242 1.00 0.00 O ATOM 102 CB VAL A 14 -0.160 -0.299 1.493 1.00 0.00 C ATOM 103 CG1 VAL A 14 -1.594 -0.760 1.962 1.00 0.00 C ATOM 104 CG2 VAL A 14 0.616 -0.075 2.813 1.00 0.00 C ATOM 0 H VAL A 14 1.290 0.477 -0.471 1.00 0.00 H new ATOM 0 HA VAL A 14 1.138 -1.966 1.032 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.193 0.616 0.901 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.995 -0.036 2.672 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.256 -0.826 1.098 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.524 -1.737 2.441 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.057 0.609 3.452 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.744 -1.028 3.326 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.594 0.352 2.592 1.00 0.00 H new ATOM 105 N ASP A 15 -0.805 -1.775 -1.617 1.00 0.00 N ATOM 106 CA ASP A 15 -1.584 -2.629 -2.576 1.00 0.00 C ATOM 107 C ASP A 15 -0.734 -3.880 -3.036 1.00 0.00 C ATOM 108 O ASP A 15 -1.224 -5.003 -3.133 1.00 0.00 O ATOM 109 CB ASP A 15 -2.082 -1.725 -3.742 1.00 0.00 C ATOM 110 CG ASP A 15 -3.390 -0.958 -3.497 1.00 0.00 C ATOM 111 OD1 ASP A 15 -4.210 -1.404 -2.659 1.00 0.00 O ATOM 112 OD2 ASP A 15 -3.580 0.110 -4.113 1.00 0.00 O ATOM 0 H ASP A 15 -0.474 -0.904 -2.033 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.464 -3.057 -2.096 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.300 -1.002 -3.973 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.211 -2.348 -4.627 1.00 0.00 H new ATOM 113 N ALA A 16 0.587 -3.675 -3.248 1.00 0.00 N ATOM 114 CA ALA A 16 1.658 -4.711 -3.099 1.00 0.00 C ATOM 115 C ALA A 16 1.582 -5.467 -1.702 1.00 0.00 C ATOM 116 O ALA A 16 2.031 -6.601 -1.539 1.00 0.00 O ATOM 117 CB ALA A 16 3.029 -4.024 -3.303 1.00 0.00 C ATOM 0 H ALA A 16 0.955 -2.768 -3.534 1.00 0.00 H new ATOM 0 HA ALA A 16 1.514 -5.483 -3.855 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.825 -4.762 -3.199 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.071 -3.584 -4.299 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.159 -3.242 -2.555 1.00 0.00 H new ATOM 118 N LEU A 17 1.064 -4.753 -0.681 1.00 0.00 N ATOM 119 CA LEU A 17 0.655 -5.305 0.653 1.00 0.00 C ATOM 120 C LEU A 17 -0.831 -5.810 0.735 1.00 0.00 C ATOM 121 O LEU A 17 -1.245 -6.394 1.740 1.00 0.00 O ATOM 122 CB LEU A 17 0.920 -4.199 1.738 1.00 0.00 C ATOM 123 CG LEU A 17 2.414 -3.890 2.028 1.00 0.00 C ATOM 124 CD1 LEU A 17 3.342 -4.256 0.818 1.00 0.00 C ATOM 125 CD2 LEU A 17 2.745 -2.449 2.436 1.00 0.00 C ATOM 0 H LEU A 17 0.909 -3.747 -0.751 1.00 0.00 H new ATOM 0 HA LEU A 17 1.255 -6.198 0.827 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.432 -3.278 1.419 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.443 -4.507 2.669 1.00 0.00 H new ATOM 0 HG LEU A 17 2.607 -4.524 2.893 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.377 -4.022 1.069 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.253 -5.320 0.600 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.042 -3.680 -0.058 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.817 -2.358 2.611 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.448 -1.768 1.638 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.205 -2.196 3.349 1.00 0.00 H new ATOM 126 N LYS A 18 -1.652 -5.630 -0.320 1.00 0.00 N ATOM 127 CA LYS A 18 -2.836 -6.498 -0.642 1.00 0.00 C ATOM 128 C LYS A 18 -2.395 -7.867 -1.314 1.00 0.00 C ATOM 129 O LYS A 18 -3.070 -8.896 -1.315 1.00 0.00 O ATOM 130 CB LYS A 18 -3.854 -5.674 -1.495 1.00 0.00 C ATOM 131 CG LYS A 18 -4.479 -4.502 -0.633 1.00 0.00 C ATOM 132 CD LYS A 18 -3.416 -3.596 -0.012 1.00 0.00 C ATOM 133 CE LYS A 18 -3.789 -2.752 1.213 1.00 0.00 C ATOM 134 NZ LYS A 18 -5.269 -2.712 1.363 1.00 0.00 N ATOM 0 H LYS A 18 -1.522 -4.872 -0.990 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.341 -6.793 0.278 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.354 -5.262 -2.371 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.646 -6.328 -1.859 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.137 -3.904 -1.263 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.096 -4.928 0.159 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.569 -4.223 0.265 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.068 -2.915 -0.789 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.334 -3.174 2.109 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.398 -1.741 1.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.520 -2.098 2.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.696 -2.337 0.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.626 -3.673 1.538 1.00 0.00 H new ATOM 135 N LEU A 19 -1.150 -7.882 -1.853 1.00 0.00 N ATOM 136 CA LEU A 19 -0.236 -9.045 -2.085 1.00 0.00 C ATOM 137 C LEU A 19 0.451 -9.548 -0.760 1.00 0.00 C ATOM 138 O LEU A 19 0.726 -10.735 -0.571 1.00 0.00 O ATOM 139 CB LEU A 19 0.835 -8.627 -3.162 1.00 0.00 C ATOM 140 CG LEU A 19 0.152 -8.143 -4.503 1.00 0.00 C ATOM 141 CD1 LEU A 19 1.167 -7.442 -5.404 1.00 0.00 C ATOM 142 CD2 LEU A 19 -0.486 -9.322 -5.266 1.00 0.00 C ATOM 0 H LEU A 19 -0.717 -7.013 -2.165 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.825 -9.887 -2.449 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.461 -7.829 -2.763 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.491 -9.472 -3.371 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.634 -7.439 -4.231 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.676 -7.117 -6.321 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.577 -6.575 -4.885 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.974 -8.133 -5.649 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.947 -8.955 -6.183 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.283 -10.054 -5.514 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.246 -9.792 -4.641 1.00 0.00 H new ATOM 143 N SER A 20 0.712 -8.601 0.171 1.00 0.00 N ATOM 144 CA SER A 20 0.947 -8.920 1.625 1.00 0.00 C ATOM 145 C SER A 20 -0.058 -10.050 2.107 1.00 0.00 C ATOM 146 O SER A 20 0.228 -10.947 2.900 1.00 0.00 O ATOM 147 CB SER A 20 0.802 -7.688 2.568 1.00 0.00 C ATOM 148 OG SER A 20 1.964 -7.421 3.351 1.00 0.00 O ATOM 0 H SER A 20 0.768 -7.606 -0.045 1.00 0.00 H new ATOM 0 HA SER A 20 1.980 -9.260 1.691 1.00 0.00 H new ATOM 0 HB2 SER A 20 0.570 -6.808 1.968 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.044 -7.851 3.235 1.00 0.00 H new ATOM 0 HG SER A 20 1.804 -6.637 3.916 1.00 0.00 H new ATOM 149 N ARG A 21 -1.327 -9.932 1.638 1.00 0.00 N ATOM 150 CA ARG A 21 -2.566 -10.564 2.204 1.00 0.00 C ATOM 151 C ARG A 21 -2.946 -11.911 1.473 1.00 0.00 C ATOM 152 O ARG A 21 -3.069 -12.986 2.062 1.00 0.00 O ATOM 153 CB ARG A 21 -3.723 -9.523 2.077 1.00 0.00 C ATOM 154 CG ARG A 21 -3.223 -8.051 2.281 1.00 0.00 C ATOM 155 CD ARG A 21 -3.711 -7.432 3.596 1.00 0.00 C ATOM 156 NE ARG A 21 -4.727 -6.387 3.283 1.00 0.00 N ATOM 157 CZ ARG A 21 -6.043 -6.560 3.278 1.00 0.00 C ATOM 158 NH1 ARG A 21 -6.623 -7.698 3.540 1.00 0.00 N ATOM 159 NH2 ARG A 21 -6.792 -5.542 2.999 1.00 0.00 N ATOM 0 H ARG A 21 -1.533 -9.367 0.814 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.389 -10.829 3.246 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.185 -9.615 1.094 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.494 -9.748 2.814 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.133 -8.037 2.261 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.565 -7.438 1.448 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.144 -8.200 4.238 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.875 -6.995 4.141 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.380 -5.456 3.052 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.059 -8.518 3.765 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.640 -7.768 3.520 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.367 -4.638 2.791 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.807 -5.644 2.987 1.00 0.00 H new