USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 59 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 ASP N :NH3+ 167:sc= -14.1! (180deg=-14.7!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.968! C(o=-0.97!,f=-1.3!) USER MOD Single : A 9 SER OG : rot -59:sc= -0.536! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -3.722 2.141 2.029 1.00 0.00 N ATOM 2 CA ASP A 1 -4.008 0.729 2.210 1.00 0.00 C ATOM 3 C ASP A 1 -4.668 0.179 0.944 1.00 0.00 C ATOM 4 O ASP A 1 -5.891 0.069 0.874 1.00 0.00 O ATOM 5 CB ASP A 1 -4.971 0.506 3.379 1.00 0.00 C ATOM 6 CG ASP A 1 -5.836 1.715 3.742 1.00 0.00 C ATOM 7 OD1 ASP A 1 -6.485 2.248 2.816 1.00 0.00 O ATOM 8 OD2 ASP A 1 -5.828 2.080 4.938 1.00 0.00 O ATOM 0 H1 ASP A 1 -3.482 2.567 2.947 1.00 0.00 H new ATOM 0 H2 ASP A 1 -2.921 2.252 1.375 1.00 0.00 H new ATOM 0 H3 ASP A 1 -4.559 2.617 1.635 1.00 0.00 H new ATOM 0 HA ASP A 1 -3.067 0.219 2.416 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -5.626 -0.331 3.136 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -4.393 0.215 4.256 1.00 0.00 H new ATOM 12 N LYS A 2 -3.829 -0.152 -0.027 1.00 0.00 N ATOM 13 CA LYS A 2 -4.316 -0.686 -1.287 1.00 0.00 C ATOM 14 C LYS A 2 -4.070 0.336 -2.399 1.00 0.00 C ATOM 15 O LYS A 2 -4.870 0.454 -3.327 1.00 0.00 O ATOM 16 CB LYS A 2 -5.779 -1.115 -1.158 1.00 0.00 C ATOM 17 CG LYS A 2 -6.074 -2.330 -2.039 1.00 0.00 C ATOM 18 CD LYS A 2 -7.317 -3.074 -1.550 1.00 0.00 C ATOM 19 CE LYS A 2 -7.449 -2.980 -0.029 1.00 0.00 C ATOM 20 NZ LYS A 2 -8.426 -3.975 0.470 1.00 0.00 N ATOM 0 H LYS A 2 -2.815 -0.060 0.034 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.766 -1.588 -1.556 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.001 -1.353 -0.118 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -6.430 -0.289 -1.442 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.221 -2.009 -3.070 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.217 -3.004 -2.034 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.205 -2.655 -2.022 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -7.260 -4.120 -1.850 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.478 -3.149 0.437 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.767 -1.976 0.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.503 -3.897 1.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.355 -3.795 0.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.107 -4.932 0.218 1.00 0.00 H new ATOM 30 N ASN A 3 -2.962 1.049 -2.269 1.00 0.00 N ATOM 31 CA ASN A 3 -2.601 2.058 -3.251 1.00 0.00 C ATOM 32 C ASN A 3 -2.542 3.427 -2.571 1.00 0.00 C ATOM 33 O ASN A 3 -2.341 4.445 -3.233 1.00 0.00 O ATOM 34 CB ASN A 3 -3.640 2.131 -4.372 1.00 0.00 C ATOM 35 CG ASN A 3 -3.296 3.242 -5.366 1.00 0.00 C ATOM 36 OD1 ASN A 3 -3.894 4.305 -5.380 1.00 0.00 O ATOM 37 ND2 ASN A 3 -2.301 2.937 -6.195 1.00 0.00 N ATOM 0 H ASN A 3 -2.301 0.949 -1.498 1.00 0.00 H new ATOM 0 HA ASN A 3 -1.633 1.787 -3.673 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -3.687 1.174 -4.892 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -4.627 2.311 -3.947 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -1.996 3.612 -6.896 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -1.843 2.028 -6.129 1.00 0.00 H new ATOM 43 N GLY A 4 -2.720 3.409 -1.259 1.00 0.00 N ATOM 44 CA GLY A 4 -2.689 4.636 -0.481 1.00 0.00 C ATOM 45 C GLY A 4 -1.682 4.535 0.665 1.00 0.00 C ATOM 46 O GLY A 4 -0.846 5.419 0.844 1.00 0.00 O ATOM 0 H GLY A 4 -2.886 2.563 -0.714 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.427 5.474 -1.127 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.682 4.841 -0.080 1.00 0.00 H new ATOM 50 N ASP A 5 -1.794 3.448 1.414 1.00 0.00 N ATOM 51 CA ASP A 5 -0.903 3.217 2.539 1.00 0.00 C ATOM 52 C ASP A 5 0.481 2.829 2.017 1.00 0.00 C ATOM 53 O ASP A 5 1.493 3.362 2.472 1.00 0.00 O ATOM 54 CB ASP A 5 -1.413 2.077 3.422 1.00 0.00 C ATOM 55 CG ASP A 5 -0.482 1.682 4.570 1.00 0.00 C ATOM 56 OD1 ASP A 5 0.738 1.605 4.309 1.00 0.00 O ATOM 57 OD2 ASP A 5 -1.012 1.466 5.681 1.00 0.00 O ATOM 0 H ASP A 5 -2.489 2.717 1.264 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.858 4.134 3.126 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.378 2.365 3.839 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.585 1.201 2.796 1.00 0.00 H new ATOM 61 N GLY A 6 0.482 1.903 1.070 1.00 0.00 N ATOM 62 CA GLY A 6 1.726 1.436 0.481 1.00 0.00 C ATOM 63 C GLY A 6 1.661 1.481 -1.047 1.00 0.00 C ATOM 64 O GLY A 6 2.621 1.883 -1.701 1.00 0.00 O ATOM 0 H GLY A 6 -0.359 1.463 0.696 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.553 2.054 0.832 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.928 0.417 0.810 1.00 0.00 H new ATOM 68 N GLU A 7 0.517 1.063 -1.571 1.00 0.00 N ATOM 69 CA GLU A 7 0.313 1.051 -3.010 1.00 0.00 C ATOM 70 C GLU A 7 -0.394 -0.237 -3.434 1.00 0.00 C ATOM 71 O GLU A 7 -0.277 -0.664 -4.582 1.00 0.00 O ATOM 72 CB GLU A 7 1.641 1.218 -3.753 1.00 0.00 C ATOM 73 CG GLU A 7 1.989 2.698 -3.928 1.00 0.00 C ATOM 74 CD GLU A 7 1.028 3.585 -3.134 1.00 0.00 C ATOM 75 OE1 GLU A 7 1.346 3.854 -1.955 1.00 0.00 O ATOM 76 OE2 GLU A 7 -0.003 3.972 -3.723 1.00 0.00 O ATOM 0 H GLU A 7 -0.278 0.730 -1.025 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.323 1.896 -3.275 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.436 0.717 -3.201 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.579 0.737 -4.729 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.012 2.876 -3.597 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.945 2.963 -4.984 1.00 0.00 H new ATOM 81 N VAL A 8 -1.113 -0.820 -2.487 1.00 0.00 N ATOM 82 CA VAL A 8 -1.839 -2.050 -2.748 1.00 0.00 C ATOM 83 C VAL A 8 -2.501 -2.532 -1.456 1.00 0.00 C ATOM 84 O VAL A 8 -2.865 -3.701 -1.338 1.00 0.00 O ATOM 85 CB VAL A 8 -0.902 -3.091 -3.364 1.00 0.00 C ATOM 86 CG1 VAL A 8 0.056 -3.656 -2.315 1.00 0.00 C ATOM 87 CG2 VAL A 8 -1.695 -4.211 -4.041 1.00 0.00 C ATOM 0 H VAL A 8 -1.208 -0.463 -1.536 1.00 0.00 H new ATOM 0 HA VAL A 8 -2.633 -1.877 -3.474 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.306 -2.593 -4.129 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.711 -4.393 -2.780 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.658 -2.848 -1.899 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.516 -4.130 -1.518 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.005 -4.937 -4.470 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -2.329 -4.704 -3.304 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.317 -3.790 -4.831 1.00 0.00 H new ATOM 97 N SER A 9 -2.635 -1.607 -0.517 1.00 0.00 N ATOM 98 CA SER A 9 -3.246 -1.922 0.763 1.00 0.00 C ATOM 99 C SER A 9 -2.172 -2.008 1.849 1.00 0.00 C ATOM 100 O SER A 9 -2.051 -3.025 2.530 1.00 0.00 O ATOM 101 CB SER A 9 -4.032 -3.234 0.690 1.00 0.00 C ATOM 102 OG SER A 9 -4.895 -3.402 1.811 1.00 0.00 O ATOM 0 H SER A 9 -2.331 -0.639 -0.617 1.00 0.00 H new ATOM 0 HA SER A 9 -3.945 -1.124 1.014 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.621 -3.253 -0.227 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.336 -4.071 0.640 1.00 0.00 H new ATOM 0 HG SER A 9 -4.366 -3.393 2.636 1.00 0.00 H new ATOM 107 N PHE A 10 -1.418 -0.926 1.976 1.00 0.00 N ATOM 108 CA PHE A 10 -0.357 -0.865 2.968 1.00 0.00 C ATOM 109 C PHE A 10 0.648 -2.000 2.765 1.00 0.00 C ATOM 110 O PHE A 10 1.746 -1.968 3.319 1.00 0.00 O ATOM 111 CB PHE A 10 -1.017 -1.023 4.339 1.00 0.00 C ATOM 112 CG PHE A 10 -1.730 -2.362 4.537 1.00 0.00 C ATOM 113 CD1 PHE A 10 -1.006 -3.510 4.631 1.00 0.00 C ATOM 114 CD2 PHE A 10 -3.087 -2.406 4.617 1.00 0.00 C ATOM 115 CE1 PHE A 10 -1.667 -4.753 4.814 1.00 0.00 C ATOM 116 CE2 PHE A 10 -3.747 -3.649 4.801 1.00 0.00 C ATOM 117 CZ PHE A 10 -3.023 -4.797 4.894 1.00 0.00 C ATOM 0 H PHE A 10 -1.520 -0.085 1.409 1.00 0.00 H new ATOM 0 HA PHE A 10 0.180 0.080 2.882 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.257 -0.910 5.112 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.736 -0.216 4.480 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.072 -3.476 4.566 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.662 -1.495 4.541 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.092 -5.664 4.890 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.824 -3.683 4.867 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.526 -5.743 5.031 1.00 0.00 H new ATOM 126 N GLU A 11 0.237 -2.977 1.970 1.00 0.00 N ATOM 127 CA GLU A 11 1.088 -4.120 1.687 1.00 0.00 C ATOM 128 C GLU A 11 2.219 -3.718 0.739 1.00 0.00 C ATOM 129 O GLU A 11 3.081 -4.534 0.414 1.00 0.00 O ATOM 130 CB GLU A 11 0.274 -5.280 1.110 1.00 0.00 C ATOM 131 CG GLU A 11 0.864 -5.755 -0.219 1.00 0.00 C ATOM 132 CD GLU A 11 1.987 -6.767 0.009 1.00 0.00 C ATOM 133 OE1 GLU A 11 1.977 -7.392 1.093 1.00 0.00 O ATOM 134 OE2 GLU A 11 2.832 -6.895 -0.904 1.00 0.00 O ATOM 0 H GLU A 11 -0.675 -3.000 1.513 1.00 0.00 H new ATOM 0 HA GLU A 11 1.530 -4.460 2.624 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.257 -6.106 1.821 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.759 -4.966 0.962 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.081 -6.207 -0.828 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.248 -4.901 -0.776 1.00 0.00 H new ATOM 139 N GLU A 12 2.180 -2.462 0.322 1.00 0.00 N ATOM 140 CA GLU A 12 3.191 -1.941 -0.583 1.00 0.00 C ATOM 141 C GLU A 12 4.014 -0.853 0.109 1.00 0.00 C ATOM 142 O GLU A 12 4.320 0.176 -0.491 1.00 0.00 O ATOM 143 CB GLU A 12 2.555 -1.412 -1.871 1.00 0.00 C ATOM 144 CG GLU A 12 3.600 -1.268 -2.979 1.00 0.00 C ATOM 145 CD GLU A 12 4.546 -2.470 -3.001 1.00 0.00 C ATOM 146 OE1 GLU A 12 4.021 -3.605 -2.992 1.00 0.00 O ATOM 147 OE2 GLU A 12 5.772 -2.227 -3.026 1.00 0.00 O ATOM 0 H GLU A 12 1.464 -1.789 0.594 1.00 0.00 H new ATOM 0 HA GLU A 12 3.860 -2.757 -0.856 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.766 -2.090 -2.196 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.087 -0.446 -1.680 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.102 -1.175 -3.944 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.173 -0.353 -2.827 1.00 0.00 H new