USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 85 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 3 ASN : amide:sc= 0.551 K(o=1.1,f=0.21) USER MOD Set 1.2: A 6 THR OG1 : rot -170:sc= 0.542 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : rot 65:sc= 0.49 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 71:sc= 0.00239 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 47.446 25.020 27.271 1.00 0.00 N ATOM 23 CA ASN A 3 47.929 23.689 26.864 1.00 0.00 C ATOM 24 C ASN A 3 47.058 23.154 25.720 1.00 0.00 C ATOM 25 O ASN A 3 45.927 22.715 25.943 1.00 0.00 O ATOM 26 CB ASN A 3 47.997 22.724 28.064 1.00 0.00 C ATOM 27 CG ASN A 3 48.749 21.465 27.658 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.814 21.532 27.067 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.219 20.297 27.911 1.00 0.00 N ATOM 0 HA ASN A 3 48.950 23.775 26.493 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.498 23.205 28.904 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.991 22.469 28.397 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.696 19.446 27.614 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.329 20.237 28.405 1.00 0.00 H new ATOM 36 N LEU A 4 47.591 23.240 24.496 1.00 0.00 N ATOM 37 CA LEU A 4 46.963 22.866 23.221 1.00 0.00 C ATOM 38 C LEU A 4 46.035 21.636 23.265 1.00 0.00 C ATOM 39 O LEU A 4 44.841 21.765 22.980 1.00 0.00 O ATOM 40 CB LEU A 4 48.081 22.720 22.167 1.00 0.00 C ATOM 41 CG LEU A 4 47.567 22.646 20.720 1.00 0.00 C ATOM 42 CD1 LEU A 4 47.095 24.013 20.212 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.688 22.161 19.801 1.00 0.00 C ATOM 0 H LEU A 4 48.537 23.597 24.359 1.00 0.00 H new ATOM 0 HA LEU A 4 46.273 23.667 22.953 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.764 23.565 22.257 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.656 21.820 22.384 1.00 0.00 H new ATOM 0 HG LEU A 4 46.724 21.955 20.710 1.00 0.00 H new ATOM 0 HD11 LEU A 4 46.740 23.917 19.186 1.00 0.00 H new ATOM 0 HD12 LEU A 4 46.285 24.376 20.844 1.00 0.00 H new ATOM 0 HD13 LEU A 4 47.925 24.719 20.244 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.321 22.109 18.776 1.00 0.00 H new ATOM 0 HD22 LEU A 4 49.526 22.856 19.852 1.00 0.00 H new ATOM 0 HD23 LEU A 4 49.017 21.172 20.119 1.00 0.00 H new ATOM 55 N SER A 5 46.558 20.460 23.637 1.00 0.00 N ATOM 56 CA SER A 5 45.791 19.211 23.712 1.00 0.00 C ATOM 57 C SER A 5 44.587 19.319 24.650 1.00 0.00 C ATOM 58 O SER A 5 43.470 18.995 24.251 1.00 0.00 O ATOM 59 CB SER A 5 46.697 18.039 24.130 1.00 0.00 C ATOM 60 OG SER A 5 47.445 18.382 25.283 1.00 0.00 O ATOM 0 H SER A 5 47.538 20.349 23.897 1.00 0.00 H new ATOM 0 HA SER A 5 45.402 19.019 22.712 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.091 17.156 24.331 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.372 17.783 23.313 1.00 0.00 H new ATOM 0 HG SER A 5 48.016 17.628 25.539 1.00 0.00 H new ATOM 66 N THR A 6 44.772 19.846 25.866 1.00 0.00 N ATOM 67 CA THR A 6 43.684 20.054 26.834 1.00 0.00 C ATOM 68 C THR A 6 42.622 21.009 26.282 1.00 0.00 C ATOM 69 O THR A 6 41.430 20.765 26.477 1.00 0.00 O ATOM 70 CB THR A 6 44.231 20.557 28.196 1.00 0.00 C ATOM 71 OG1 THR A 6 45.397 19.835 28.570 1.00 0.00 O ATOM 72 CG2 THR A 6 43.207 20.357 29.318 1.00 0.00 C ATOM 0 H THR A 6 45.685 20.142 26.210 1.00 0.00 H new ATOM 0 HA THR A 6 43.207 19.089 27.002 1.00 0.00 H new ATOM 0 HB THR A 6 44.452 21.617 28.067 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.635 20.054 29.495 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.622 20.720 30.258 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.298 20.912 29.084 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.971 19.297 29.411 1.00 0.00 H new ATOM 80 N CYS A 7 43.025 22.074 25.566 1.00 0.00 N ATOM 81 CA CYS A 7 42.075 23.007 24.951 1.00 0.00 C ATOM 82 C CYS A 7 41.230 22.279 23.873 1.00 0.00 C ATOM 83 O CYS A 7 40.013 22.471 23.841 1.00 0.00 O ATOM 84 CB CYS A 7 42.830 24.221 24.378 1.00 0.00 C ATOM 85 SG CYS A 7 43.826 25.128 25.589 1.00 0.00 S ATOM 0 H CYS A 7 44.004 22.307 25.401 1.00 0.00 H new ATOM 0 HA CYS A 7 41.383 23.377 25.707 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.481 23.881 23.573 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.107 24.906 23.935 1.00 0.00 H new ATOM 0 HG CYS A 7 44.789 24.367 26.016 1.00 0.00 H new ATOM 90 N VAL A 8 41.846 21.407 23.053 1.00 0.00 N ATOM 91 CA VAL A 8 41.131 20.607 22.036 1.00 0.00 C ATOM 92 C VAL A 8 40.185 19.625 22.724 1.00 0.00 C ATOM 93 O VAL A 8 39.035 19.538 22.318 1.00 0.00 O ATOM 94 CB VAL A 8 42.116 19.879 21.087 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.398 18.890 20.166 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.836 20.899 20.204 1.00 0.00 C ATOM 0 H VAL A 8 42.851 21.236 23.075 1.00 0.00 H new ATOM 0 HA VAL A 8 40.541 21.282 21.415 1.00 0.00 H new ATOM 0 HB VAL A 8 42.820 19.334 21.716 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.126 18.402 19.518 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.886 18.138 20.767 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.669 19.424 19.556 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.527 20.381 19.539 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.104 21.448 19.611 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.391 21.596 20.832 1.00 0.00 H new ATOM 106 N LEU A 9 40.605 18.967 23.823 1.00 0.00 N ATOM 107 CA LEU A 9 39.755 18.046 24.590 1.00 0.00 C ATOM 108 C LEU A 9 38.545 18.844 25.126 1.00 0.00 C ATOM 109 O LEU A 9 37.413 18.365 25.066 1.00 0.00 O ATOM 110 CB LEU A 9 40.571 17.361 25.706 1.00 0.00 C ATOM 111 CG LEU A 9 41.600 16.348 25.184 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.595 15.994 26.284 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.944 15.049 24.712 1.00 0.00 C ATOM 0 H LEU A 9 41.547 19.063 24.202 1.00 0.00 H new ATOM 0 HA LEU A 9 39.381 17.240 23.958 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.088 18.125 26.287 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.886 16.853 26.385 1.00 0.00 H new ATOM 0 HG LEU A 9 42.101 16.821 24.339 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.319 15.275 25.902 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.115 16.895 26.608 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.063 15.558 27.130 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.711 14.364 24.352 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.408 14.589 25.542 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.244 15.267 23.905 1.00 0.00 H new ATOM 125 N GLY A 10 38.739 20.113 25.519 1.00 0.00 N ATOM 126 CA GLY A 10 37.678 21.004 26.001 1.00 0.00 C ATOM 127 C GLY A 10 36.660 21.255 24.880 1.00 0.00 C ATOM 128 O GLY A 10 35.456 21.265 25.125 1.00 0.00 O ATOM 0 H GLY A 10 39.658 20.555 25.509 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.181 20.559 26.863 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.107 21.949 26.333 1.00 0.00 H new ATOM 132 N LYS A 11 37.117 21.445 23.624 1.00 0.00 N ATOM 133 CA LYS A 11 36.253 21.622 22.451 1.00 0.00 C ATOM 134 C LYS A 11 35.463 20.336 22.214 1.00 0.00 C ATOM 135 O LYS A 11 34.276 20.420 21.946 1.00 0.00 O ATOM 136 CB LYS A 11 37.048 22.030 21.193 1.00 0.00 C ATOM 137 CG LYS A 11 37.692 23.429 21.232 1.00 0.00 C ATOM 138 CD LYS A 11 36.635 24.537 21.323 1.00 0.00 C ATOM 139 CE LYS A 11 37.244 25.933 21.167 1.00 0.00 C ATOM 140 NZ LYS A 11 36.186 26.969 21.290 1.00 0.00 N ATOM 0 H LYS A 11 38.111 21.479 23.400 1.00 0.00 H new ATOM 0 HA LYS A 11 35.564 22.442 22.652 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.834 21.293 21.028 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.380 21.982 20.333 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.365 23.496 22.087 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.298 23.576 20.338 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.882 24.383 20.550 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.124 24.471 22.283 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.009 26.091 21.927 1.00 0.00 H new ATOM 0 HE3 LYS A 11 37.735 26.017 20.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.610 27.913 21.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.471 26.824 20.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 35.736 26.896 22.225 1.00 0.00 H new ATOM 154 N LEU A 12 36.100 19.164 22.307 1.00 0.00 N ATOM 155 CA LEU A 12 35.413 17.879 22.149 1.00 0.00 C ATOM 156 C LEU A 12 34.307 17.764 23.216 1.00 0.00 C ATOM 157 O LEU A 12 33.203 17.361 22.873 1.00 0.00 O ATOM 158 CB LEU A 12 36.396 16.690 22.204 1.00 0.00 C ATOM 159 CG LEU A 12 37.406 16.629 21.038 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.322 15.418 21.234 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.733 16.494 19.667 1.00 0.00 C ATOM 0 H LEU A 12 37.099 19.080 22.493 1.00 0.00 H new ATOM 0 HA LEU A 12 34.954 17.841 21.161 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.949 16.737 23.142 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.822 15.763 22.218 1.00 0.00 H new ATOM 0 HG LEU A 12 37.959 17.568 21.050 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.039 15.367 20.414 1.00 0.00 H new ATOM 0 HD12 LEU A 12 38.857 15.516 22.179 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.723 14.507 21.249 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.496 16.456 18.889 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.142 15.578 19.640 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.082 17.351 19.495 1.00 0.00 H new ATOM 173 N SER A 13 34.545 18.223 24.446 1.00 0.00 N ATOM 174 CA SER A 13 33.527 18.170 25.520 1.00 0.00 C ATOM 175 C SER A 13 32.330 19.041 25.136 1.00 0.00 C ATOM 176 O SER A 13 31.197 18.671 25.426 1.00 0.00 O ATOM 177 CB SER A 13 34.111 18.586 26.867 1.00 0.00 C ATOM 178 OG SER A 13 35.056 17.625 27.295 1.00 0.00 O ATOM 0 H SER A 13 35.432 18.638 24.732 1.00 0.00 H new ATOM 0 HA SER A 13 33.189 17.139 25.630 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.585 19.564 26.782 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.315 18.681 27.605 1.00 0.00 H new ATOM 0 HG SER A 13 35.859 17.684 26.736 1.00 0.00 H new