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 Set 1.1: A 1 ASP N :NH3+ 172:sc= -9.85! (180deg=-9.68!) USER MOD Set 1.2: A 9 SER OG : rot 32:sc= -20.2! USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.82 K(o=-0.82,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -4.321 3.161 0.874 1.00 0.00 N ATOM 2 CA ASP A 1 -4.613 1.795 0.477 1.00 0.00 C ATOM 3 C ASP A 1 -4.459 1.664 -1.040 1.00 0.00 C ATOM 4 O ASP A 1 -5.146 2.346 -1.798 1.00 0.00 O ATOM 5 CB ASP A 1 -6.049 1.411 0.841 1.00 0.00 C ATOM 6 CG ASP A 1 -6.934 2.573 1.293 1.00 0.00 C ATOM 7 OD1 ASP A 1 -7.258 3.411 0.426 1.00 0.00 O ATOM 8 OD2 ASP A 1 -7.268 2.597 2.498 1.00 0.00 O ATOM 0 H1 ASP A 1 -4.555 3.288 1.879 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.310 3.357 0.726 1.00 0.00 H new ATOM 0 H3 ASP A 1 -4.888 3.818 0.301 1.00 0.00 H new ATOM 0 HA ASP A 1 -3.919 1.137 1.000 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -6.512 0.936 -0.024 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -6.019 0.666 1.636 1.00 0.00 H new ATOM 12 N LYS A 2 -3.554 0.782 -1.436 1.00 0.00 N ATOM 13 CA LYS A 2 -3.300 0.553 -2.848 1.00 0.00 C ATOM 14 C LYS A 2 -2.282 1.578 -3.352 1.00 0.00 C ATOM 15 O LYS A 2 -2.149 1.785 -4.558 1.00 0.00 O ATOM 16 CB LYS A 2 -4.613 0.551 -3.635 1.00 0.00 C ATOM 17 CG LYS A 2 -4.689 -0.658 -4.570 1.00 0.00 C ATOM 18 CD LYS A 2 -6.143 -1.064 -4.821 1.00 0.00 C ATOM 19 CE LYS A 2 -6.903 -1.228 -3.505 1.00 0.00 C ATOM 20 NZ LYS A 2 -8.053 -2.143 -3.679 1.00 0.00 N ATOM 0 H LYS A 2 -2.987 0.217 -0.804 1.00 0.00 H new ATOM 0 HA LYS A 2 -2.862 -0.433 -3.001 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.456 0.534 -2.944 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.695 1.470 -4.215 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.205 -0.421 -5.517 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.144 -1.495 -4.134 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.633 -0.310 -5.436 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.171 -1.999 -5.380 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.234 -1.618 -2.738 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.254 -0.256 -3.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.557 -2.242 -2.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.700 -1.756 -4.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.711 -3.075 -3.989 1.00 0.00 H new ATOM 30 N ASN A 3 -1.592 2.195 -2.405 1.00 0.00 N ATOM 31 CA ASN A 3 -0.591 3.193 -2.737 1.00 0.00 C ATOM 32 C ASN A 3 -0.299 4.049 -1.502 1.00 0.00 C ATOM 33 O ASN A 3 0.790 4.605 -1.371 1.00 0.00 O ATOM 34 CB ASN A 3 -1.087 4.121 -3.848 1.00 0.00 C ATOM 35 CG ASN A 3 -0.308 5.438 -3.851 1.00 0.00 C ATOM 36 OD1 ASN A 3 -0.494 6.302 -3.009 1.00 0.00 O ATOM 37 ND2 ASN A 3 0.573 5.543 -4.841 1.00 0.00 N ATOM 0 H ASN A 3 -1.707 2.023 -1.406 1.00 0.00 H new ATOM 0 HA ASN A 3 0.305 2.672 -3.074 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -0.978 3.628 -4.814 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -2.149 4.323 -3.711 1.00 0.00 H new ATOM 0 HD21 ASN A 3 1.143 6.384 -4.929 1.00 0.00 H new ATOM 0 HD22 ASN A 3 0.679 4.782 -5.512 1.00 0.00 H new ATOM 43 N GLY A 4 -1.292 4.125 -0.628 1.00 0.00 N ATOM 44 CA GLY A 4 -1.155 4.903 0.593 1.00 0.00 C ATOM 45 C GLY A 4 -1.403 4.033 1.827 1.00 0.00 C ATOM 46 O GLY A 4 -1.077 4.430 2.945 1.00 0.00 O ATOM 0 H GLY A 4 -2.194 3.662 -0.740 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.156 5.335 0.643 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.861 5.733 0.581 1.00 0.00 H new ATOM 50 N ASP A 5 -1.978 2.865 1.583 1.00 0.00 N ATOM 51 CA ASP A 5 -2.273 1.937 2.660 1.00 0.00 C ATOM 52 C ASP A 5 -3.423 1.020 2.237 1.00 0.00 C ATOM 53 O ASP A 5 -4.501 1.056 2.829 1.00 0.00 O ATOM 54 CB ASP A 5 -2.704 2.681 3.926 1.00 0.00 C ATOM 55 CG ASP A 5 -3.609 3.891 3.689 1.00 0.00 C ATOM 56 OD1 ASP A 5 -4.759 3.663 3.253 1.00 0.00 O ATOM 57 OD2 ASP A 5 -3.132 5.017 3.947 1.00 0.00 O ATOM 0 H ASP A 5 -2.248 2.540 0.654 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.369 1.364 2.868 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.223 1.981 4.582 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.811 3.012 4.456 1.00 0.00 H new ATOM 61 N GLY A 6 -3.154 0.221 1.215 1.00 0.00 N ATOM 62 CA GLY A 6 -4.153 -0.704 0.706 1.00 0.00 C ATOM 63 C GLY A 6 -3.492 -1.924 0.061 1.00 0.00 C ATOM 64 O GLY A 6 -3.742 -3.057 0.467 1.00 0.00 O ATOM 0 H GLY A 6 -2.259 0.195 0.726 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.804 -1.026 1.519 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -4.783 -0.198 -0.025 1.00 0.00 H new ATOM 68 N GLU A 7 -2.661 -1.650 -0.935 1.00 0.00 N ATOM 69 CA GLU A 7 -1.963 -2.711 -1.639 1.00 0.00 C ATOM 70 C GLU A 7 -0.658 -2.182 -2.237 1.00 0.00 C ATOM 71 O GLU A 7 0.254 -2.954 -2.529 1.00 0.00 O ATOM 72 CB GLU A 7 -2.851 -3.327 -2.722 1.00 0.00 C ATOM 73 CG GLU A 7 -4.333 -3.123 -2.398 1.00 0.00 C ATOM 74 CD GLU A 7 -4.829 -4.179 -1.408 1.00 0.00 C ATOM 75 OE1 GLU A 7 -4.225 -5.274 -1.397 1.00 0.00 O ATOM 76 OE2 GLU A 7 -5.800 -3.868 -0.687 1.00 0.00 O ATOM 0 H GLU A 7 -2.456 -0.709 -1.270 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.720 -3.497 -0.923 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.620 -2.875 -3.687 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.638 -4.392 -2.810 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.484 -2.128 -1.979 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.920 -3.175 -3.315 1.00 0.00 H new ATOM 81 N VAL A 8 -0.609 -0.867 -2.401 1.00 0.00 N ATOM 82 CA VAL A 8 0.569 -0.226 -2.959 1.00 0.00 C ATOM 83 C VAL A 8 1.255 0.604 -1.872 1.00 0.00 C ATOM 84 O VAL A 8 2.235 1.298 -2.141 1.00 0.00 O ATOM 85 CB VAL A 8 0.182 0.601 -4.187 1.00 0.00 C ATOM 86 CG1 VAL A 8 1.421 0.992 -4.996 1.00 0.00 C ATOM 87 CG2 VAL A 8 -0.827 -0.151 -5.058 1.00 0.00 C ATOM 0 H VAL A 8 -1.366 -0.229 -2.157 1.00 0.00 H new ATOM 0 HA VAL A 8 1.286 -0.973 -3.299 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.294 1.518 -3.838 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.119 1.579 -5.863 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.091 1.584 -4.372 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.937 0.092 -5.329 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.086 0.458 -5.924 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.389 -1.091 -5.394 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.726 -0.357 -4.478 1.00 0.00 H new ATOM 97 N SER A 9 0.713 0.504 -0.666 1.00 0.00 N ATOM 98 CA SER A 9 1.261 1.238 0.462 1.00 0.00 C ATOM 99 C SER A 9 1.275 0.348 1.707 1.00 0.00 C ATOM 100 O SER A 9 2.339 0.027 2.234 1.00 0.00 O ATOM 101 CB SER A 9 0.462 2.514 0.731 1.00 0.00 C ATOM 102 OG SER A 9 -0.865 2.432 0.216 1.00 0.00 O ATOM 0 H SER A 9 -0.099 -0.073 -0.446 1.00 0.00 H new ATOM 0 HA SER A 9 2.283 1.528 0.217 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.423 2.698 1.805 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.974 3.364 0.280 1.00 0.00 H new ATOM 0 HG SER A 9 -1.176 1.504 0.259 1.00 0.00 H new ATOM 107 N PHE A 10 0.080 -0.026 2.141 1.00 0.00 N ATOM 108 CA PHE A 10 -0.059 -0.872 3.314 1.00 0.00 C ATOM 109 C PHE A 10 0.205 -2.339 2.966 1.00 0.00 C ATOM 110 O PHE A 10 0.971 -3.014 3.651 1.00 0.00 O ATOM 111 CB PHE A 10 -1.502 -0.728 3.801 1.00 0.00 C ATOM 112 CG PHE A 10 -2.402 -1.912 3.440 1.00 0.00 C ATOM 113 CD1 PHE A 10 -1.928 -3.183 3.541 1.00 0.00 C ATOM 114 CD2 PHE A 10 -3.677 -1.693 3.018 1.00 0.00 C ATOM 115 CE1 PHE A 10 -2.762 -4.281 3.205 1.00 0.00 C ATOM 116 CE2 PHE A 10 -4.512 -2.792 2.684 1.00 0.00 C ATOM 117 CZ PHE A 10 -4.037 -4.062 2.785 1.00 0.00 C ATOM 0 H PHE A 10 -0.801 0.241 1.701 1.00 0.00 H new ATOM 0 HA PHE A 10 0.660 -0.572 4.077 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.498 -0.605 4.884 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.928 0.182 3.378 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.916 -3.357 3.877 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.054 -0.684 2.937 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.385 -5.290 3.283 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.524 -2.619 2.350 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.673 -4.898 2.532 1.00 0.00 H new ATOM 126 N GLU A 11 -0.444 -2.788 1.902 1.00 0.00 N ATOM 127 CA GLU A 11 -0.289 -4.162 1.455 1.00 0.00 C ATOM 128 C GLU A 11 0.958 -4.297 0.579 1.00 0.00 C ATOM 129 O GLU A 11 1.341 -5.405 0.205 1.00 0.00 O ATOM 130 CB GLU A 11 -1.537 -4.639 0.709 1.00 0.00 C ATOM 131 CG GLU A 11 -1.156 -5.444 -0.536 1.00 0.00 C ATOM 132 CD GLU A 11 -0.718 -6.861 -0.160 1.00 0.00 C ATOM 133 OE1 GLU A 11 -0.875 -7.206 1.030 1.00 0.00 O ATOM 134 OE2 GLU A 11 -0.236 -7.566 -1.073 1.00 0.00 O ATOM 0 H GLU A 11 -1.079 -2.225 1.336 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.164 -4.798 2.332 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.148 -5.253 1.371 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.143 -3.780 0.420 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.006 -5.491 -1.217 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.349 -4.939 -1.067 1.00 0.00 H new ATOM 139 N GLU A 12 1.559 -3.155 0.280 1.00 0.00 N ATOM 140 CA GLU A 12 2.755 -3.133 -0.545 1.00 0.00 C ATOM 141 C GLU A 12 3.961 -2.685 0.283 1.00 0.00 C ATOM 142 O GLU A 12 4.524 -3.472 1.042 1.00 0.00 O ATOM 143 CB GLU A 12 2.563 -2.231 -1.766 1.00 0.00 C ATOM 144 CG GLU A 12 2.718 -3.026 -3.064 1.00 0.00 C ATOM 145 CD GLU A 12 4.150 -3.544 -3.221 1.00 0.00 C ATOM 146 OE1 GLU A 12 5.050 -2.915 -2.624 1.00 0.00 O ATOM 147 OE2 GLU A 12 4.311 -4.557 -3.935 1.00 0.00 O ATOM 0 H GLU A 12 1.240 -2.238 0.594 1.00 0.00 H new ATOM 0 HA GLU A 12 2.942 -4.144 -0.907 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.575 -1.772 -1.732 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.292 -1.421 -1.742 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.022 -3.865 -3.067 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.460 -2.395 -3.914 1.00 0.00 H new TER 152 GLU A 12