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 101:sc= 1.2 USER MOD Single : A 18 LYS NZ :NH3+ -169:sc= -0.514 (180deg=-0.869) USER MOD Single : A 20 SER OG : rot -160:sc= -0.0306 USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 7 2.000 10.278 0.787 1.00 0.00 N ATOM 47 CA GLU A 7 1.759 8.897 1.323 1.00 0.00 C ATOM 48 C GLU A 7 0.696 8.107 0.469 1.00 0.00 C ATOM 49 O GLU A 7 0.170 7.079 0.901 1.00 0.00 O ATOM 50 CB GLU A 7 1.400 9.077 2.837 1.00 0.00 C ATOM 51 CG GLU A 7 2.231 10.147 3.617 1.00 0.00 C ATOM 52 CD GLU A 7 2.052 10.227 5.123 1.00 0.00 C ATOM 53 OE1 GLU A 7 0.881 10.184 5.550 1.00 0.00 O ATOM 54 OE2 GLU A 7 3.040 10.339 5.878 1.00 0.00 O ATOM 0 HA GLU A 7 2.642 8.263 1.243 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.345 9.341 2.911 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.524 8.116 3.336 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.286 9.963 3.415 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.992 11.125 3.200 1.00 0.00 H new ATOM 55 N PHE A 8 0.328 8.625 -0.727 1.00 0.00 N ATOM 56 CA PHE A 8 -0.457 7.873 -1.766 1.00 0.00 C ATOM 57 C PHE A 8 0.392 6.770 -2.506 1.00 0.00 C ATOM 58 O PHE A 8 -0.155 5.811 -3.052 1.00 0.00 O ATOM 59 CB PHE A 8 -1.074 8.841 -2.831 1.00 0.00 C ATOM 60 CG PHE A 8 -2.347 8.356 -3.556 1.00 0.00 C ATOM 61 CD1 PHE A 8 -3.615 8.604 -3.016 1.00 0.00 C ATOM 62 CD2 PHE A 8 -2.239 7.602 -4.731 1.00 0.00 C ATOM 63 CE1 PHE A 8 -4.753 8.094 -3.640 1.00 0.00 C ATOM 64 CE2 PHE A 8 -3.377 7.095 -5.352 1.00 0.00 C ATOM 65 CZ PHE A 8 -4.635 7.342 -4.802 1.00 0.00 C ATOM 0 H PHE A 8 0.562 9.577 -1.010 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.255 7.372 -1.217 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -1.302 9.786 -2.339 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -0.313 9.049 -3.583 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.712 9.191 -2.115 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.266 7.412 -5.159 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -5.729 8.284 -3.219 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.286 6.512 -6.257 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.519 6.948 -5.281 1.00 0.00 H new ATOM 66 N GLY A 9 1.727 6.955 -2.580 1.00 0.00 N ATOM 67 CA GLY A 9 2.687 5.866 -2.979 1.00 0.00 C ATOM 68 C GLY A 9 2.950 4.832 -1.812 1.00 0.00 C ATOM 69 O GLY A 9 3.133 3.633 -2.026 1.00 0.00 O ATOM 0 H GLY A 9 2.180 7.845 -2.371 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.291 5.337 -3.846 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.633 6.314 -3.283 1.00 0.00 H new ATOM 70 N VAL A 10 2.939 5.316 -0.551 1.00 0.00 N ATOM 71 CA VAL A 10 2.716 4.486 0.685 1.00 0.00 C ATOM 72 C VAL A 10 1.390 3.630 0.588 1.00 0.00 C ATOM 73 O VAL A 10 1.307 2.532 1.146 1.00 0.00 O ATOM 74 CB VAL A 10 2.759 5.408 1.968 1.00 0.00 C ATOM 75 CG1 VAL A 10 2.992 4.701 3.321 1.00 0.00 C ATOM 76 CG2 VAL A 10 3.928 6.465 1.876 1.00 0.00 C ATOM 0 H VAL A 10 3.085 6.304 -0.345 1.00 0.00 H new ATOM 0 HA VAL A 10 3.526 3.762 0.771 1.00 0.00 H new ATOM 0 HB VAL A 10 1.758 5.839 1.961 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.000 5.441 4.121 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.191 3.983 3.499 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.949 4.179 3.299 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.931 7.084 2.773 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.882 5.945 1.791 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.779 7.097 1.000 1.00 0.00 H new ATOM 77 N VAL A 11 0.351 4.143 -0.101 1.00 0.00 N ATOM 78 CA VAL A 11 -1.002 3.512 -0.221 1.00 0.00 C ATOM 79 C VAL A 11 -0.985 2.317 -1.240 1.00 0.00 C ATOM 80 O VAL A 11 -1.368 1.182 -0.945 1.00 0.00 O ATOM 81 CB VAL A 11 -2.132 4.586 -0.594 1.00 0.00 C ATOM 82 CG1 VAL A 11 -3.546 3.949 -0.571 1.00 0.00 C ATOM 83 CG2 VAL A 11 -2.177 5.720 0.459 1.00 0.00 C ATOM 0 H VAL A 11 0.419 5.027 -0.605 1.00 0.00 H new ATOM 0 HA VAL A 11 -1.258 3.108 0.759 1.00 0.00 H new ATOM 0 HB VAL A 11 -1.880 4.959 -1.587 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.289 4.704 -0.828 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.590 3.135 -1.294 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.754 3.560 0.426 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.950 6.438 0.187 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.402 5.298 1.439 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.211 6.223 0.494 1.00 0.00 H new ATOM 84 N LEU A 12 -0.630 2.604 -2.517 1.00 0.00 N ATOM 85 CA LEU A 12 -0.592 1.592 -3.627 1.00 0.00 C ATOM 86 C LEU A 12 0.567 0.546 -3.481 1.00 0.00 C ATOM 87 O LEU A 12 0.548 -0.556 -4.029 1.00 0.00 O ATOM 88 CB LEU A 12 -0.462 2.348 -5.001 1.00 0.00 C ATOM 89 CG LEU A 12 -1.459 3.533 -5.126 1.00 0.00 C ATOM 90 CD1 LEU A 12 -1.716 3.889 -6.586 1.00 0.00 C ATOM 91 CD2 LEU A 12 -2.878 3.102 -4.542 1.00 0.00 C ATOM 0 H LEU A 12 -0.360 3.541 -2.817 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.521 1.024 -3.579 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.556 2.721 -5.112 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.634 1.645 -5.816 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.020 4.374 -4.589 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.418 4.722 -6.639 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.778 4.174 -7.062 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.137 3.026 -7.102 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.576 3.935 -4.631 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.258 2.248 -5.103 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.771 2.828 -3.492 1.00 0.00 H new ATOM 92 N SER A 13 1.670 0.947 -2.791 1.00 0.00 N ATOM 93 CA SER A 13 2.684 -0.002 -2.228 1.00 0.00 C ATOM 94 C SER A 13 2.198 -0.803 -0.956 1.00 0.00 C ATOM 95 O SER A 13 2.670 -1.910 -0.683 1.00 0.00 O ATOM 96 CB SER A 13 4.006 0.756 -1.931 1.00 0.00 C ATOM 97 OG SER A 13 4.445 1.549 -3.038 1.00 0.00 O ATOM 0 H SER A 13 1.884 1.927 -2.608 1.00 0.00 H new ATOM 0 HA SER A 13 2.848 -0.760 -2.994 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.865 1.398 -1.062 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.783 0.037 -1.673 1.00 0.00 H new ATOM 0 HG SER A 13 4.215 2.488 -2.879 1.00 0.00 H new ATOM 98 N VAL A 14 1.211 -0.256 -0.221 1.00 0.00 N ATOM 99 CA VAL A 14 0.365 -1.050 0.731 1.00 0.00 C ATOM 100 C VAL A 14 -0.527 -2.088 -0.066 1.00 0.00 C ATOM 101 O VAL A 14 -0.749 -3.194 0.427 1.00 0.00 O ATOM 102 CB VAL A 14 -0.501 -0.123 1.658 1.00 0.00 C ATOM 103 CG1 VAL A 14 -1.867 -0.756 2.094 1.00 0.00 C ATOM 104 CG2 VAL A 14 0.181 0.294 2.986 1.00 0.00 C ATOM 0 H VAL A 14 0.969 0.734 -0.259 1.00 0.00 H new ATOM 0 HA VAL A 14 1.029 -1.609 1.391 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.644 0.741 1.009 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.406 -0.055 2.732 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.465 -0.976 1.210 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.681 -1.678 2.645 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.494 0.932 3.557 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.418 -0.596 3.568 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.099 0.840 2.768 1.00 0.00 H new ATOM 105 N ASP A 15 -0.938 -1.725 -1.294 1.00 0.00 N ATOM 106 CA ASP A 15 -1.701 -2.613 -2.233 1.00 0.00 C ATOM 107 C ASP A 15 -0.822 -3.819 -2.754 1.00 0.00 C ATOM 108 O ASP A 15 -1.292 -4.946 -2.910 1.00 0.00 O ATOM 109 CB ASP A 15 -2.288 -1.716 -3.363 1.00 0.00 C ATOM 110 CG ASP A 15 -3.623 -1.019 -3.058 1.00 0.00 C ATOM 111 OD1 ASP A 15 -3.612 0.024 -2.374 1.00 0.00 O ATOM 112 OD2 ASP A 15 -4.681 -1.498 -3.532 1.00 0.00 O ATOM 0 H ASP A 15 -0.755 -0.799 -1.681 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.528 -3.100 -1.716 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.552 -0.951 -3.609 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.419 -2.331 -4.254 1.00 0.00 H new ATOM 113 N ALA A 16 0.487 -3.563 -3.007 1.00 0.00 N ATOM 114 CA ALA A 16 1.569 -4.601 -3.016 1.00 0.00 C ATOM 115 C ALA A 16 1.619 -5.501 -1.712 1.00 0.00 C ATOM 116 O ALA A 16 2.127 -6.621 -1.746 1.00 0.00 O ATOM 117 CB ALA A 16 2.919 -3.881 -3.252 1.00 0.00 C ATOM 0 H ALA A 16 0.832 -2.625 -3.213 1.00 0.00 H new ATOM 0 HA ALA A 16 1.352 -5.303 -3.821 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.725 -4.614 -3.263 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.890 -3.358 -4.208 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.093 -3.163 -2.451 1.00 0.00 H new ATOM 118 N LEU A 17 1.167 -4.923 -0.582 1.00 0.00 N ATOM 119 CA LEU A 17 0.813 -5.696 0.660 1.00 0.00 C ATOM 120 C LEU A 17 -0.657 -6.239 0.743 1.00 0.00 C ATOM 121 O LEU A 17 -0.986 -7.067 1.604 1.00 0.00 O ATOM 122 CB LEU A 17 1.130 -4.774 1.897 1.00 0.00 C ATOM 123 CG LEU A 17 2.601 -4.249 1.877 1.00 0.00 C ATOM 124 CD1 LEU A 17 2.908 -3.111 2.852 1.00 0.00 C ATOM 125 CD2 LEU A 17 3.529 -5.461 2.235 1.00 0.00 C ATOM 0 H LEU A 17 1.032 -3.916 -0.488 1.00 0.00 H new ATOM 0 HA LEU A 17 1.416 -6.604 0.644 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.443 -3.927 1.903 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.957 -5.331 2.818 1.00 0.00 H new ATOM 0 HG LEU A 17 2.770 -3.836 0.883 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.955 -2.823 2.757 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.273 -2.255 2.623 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.715 -3.444 3.872 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.569 -5.136 2.232 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.270 -5.838 3.224 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.394 -6.253 1.498 1.00 0.00 H new ATOM 126 N LYS A 18 -1.556 -5.846 -0.184 1.00 0.00 N ATOM 127 CA LYS A 18 -2.772 -6.665 -0.543 1.00 0.00 C ATOM 128 C LYS A 18 -2.364 -7.974 -1.344 1.00 0.00 C ATOM 129 O LYS A 18 -3.037 -9.003 -1.401 1.00 0.00 O ATOM 130 CB LYS A 18 -3.806 -5.752 -1.276 1.00 0.00 C ATOM 131 CG LYS A 18 -4.395 -4.671 -0.287 1.00 0.00 C ATOM 132 CD LYS A 18 -3.297 -3.820 0.364 1.00 0.00 C ATOM 133 CE LYS A 18 -3.717 -3.070 1.638 1.00 0.00 C ATOM 134 NZ LYS A 18 -5.183 -3.233 1.844 1.00 0.00 N ATOM 0 H LYS A 18 -1.478 -4.973 -0.705 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.262 -7.035 0.357 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.327 -5.257 -2.121 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.614 -6.361 -1.680 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.082 -4.021 -0.829 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.974 -5.170 0.490 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.453 -4.467 0.604 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.943 -3.092 -0.366 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.172 -3.458 2.499 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.466 -2.013 1.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.503 -2.582 2.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.684 -3.018 0.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.387 -4.212 2.128 1.00 0.00 H new ATOM 135 N LEU A 19 -1.143 -7.943 -1.939 1.00 0.00 N ATOM 136 CA LEU A 19 -0.241 -9.076 -2.317 1.00 0.00 C ATOM 137 C LEU A 19 0.504 -9.716 -1.086 1.00 0.00 C ATOM 138 O LEU A 19 0.609 -10.936 -0.948 1.00 0.00 O ATOM 139 CB LEU A 19 0.784 -8.541 -3.391 1.00 0.00 C ATOM 140 CG LEU A 19 0.043 -7.948 -4.653 1.00 0.00 C ATOM 141 CD1 LEU A 19 1.014 -7.147 -5.520 1.00 0.00 C ATOM 142 CD2 LEU A 19 -0.606 -9.060 -5.501 1.00 0.00 C ATOM 0 H LEU A 19 -0.723 -7.048 -2.191 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.848 -9.881 -2.730 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.414 -7.772 -2.943 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.443 -9.352 -3.702 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.744 -7.289 -4.287 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.484 -6.747 -6.385 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.430 -6.325 -4.937 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.821 -7.797 -5.858 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.107 -8.616 -6.361 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.164 -9.751 -5.846 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.334 -9.601 -4.896 1.00 0.00 H new ATOM 143 N SER A 20 0.971 -8.857 -0.151 1.00 0.00 N ATOM 144 CA SER A 20 1.307 -9.264 1.262 1.00 0.00 C ATOM 145 C SER A 20 0.246 -10.333 1.772 1.00 0.00 C ATOM 146 O SER A 20 0.493 -11.277 2.522 1.00 0.00 O ATOM 147 CB SER A 20 1.338 -8.080 2.276 1.00 0.00 C ATOM 148 OG SER A 20 2.369 -8.186 3.254 1.00 0.00 O ATOM 0 H SER A 20 1.130 -7.867 -0.337 1.00 0.00 H new ATOM 0 HA SER A 20 2.315 -9.677 1.222 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.466 -7.147 1.727 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.374 -8.022 2.782 1.00 0.00 H new ATOM 0 HG SER A 20 2.151 -7.618 4.022 1.00 0.00 H new ATOM 149 N ARG A 21 -1.032 -10.097 1.376 1.00 0.00 N ATOM 150 CA ARG A 21 -2.298 -10.614 1.992 1.00 0.00 C ATOM 151 C ARG A 21 -2.824 -11.921 1.277 1.00 0.00 C ATOM 152 O ARG A 21 -3.164 -12.923 1.910 1.00 0.00 O ATOM 153 CB ARG A 21 -3.336 -9.438 1.968 1.00 0.00 C ATOM 154 CG ARG A 21 -4.714 -9.891 1.393 1.00 0.00 C ATOM 155 CD ARG A 21 -5.826 -9.720 2.448 1.00 0.00 C ATOM 156 NE ARG A 21 -6.996 -9.082 1.787 1.00 0.00 N ATOM 157 CZ ARG A 21 -8.265 -9.202 2.155 1.00 0.00 C ATOM 158 NH1 ARG A 21 -8.658 -9.928 3.164 1.00 0.00 N ATOM 159 NH2 ARG A 21 -9.163 -8.564 1.475 1.00 0.00 N ATOM 0 H ARG A 21 -1.226 -9.505 0.569 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.122 -10.927 3.021 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.473 -9.054 2.979 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.943 -8.619 1.366 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.954 -9.305 0.506 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.659 -10.934 1.081 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.106 -10.687 2.866 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.474 -9.104 3.276 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.804 -8.497 0.974 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.974 -10.443 3.719 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.649 -9.981 3.399 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.887 -7.988 0.680 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -10.147 -8.637 1.734 1.00 0.00 H new