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= 0.773 X(o=1.5,f=1.2) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.026 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.661 USER MOD Single : A 7 CYS SG : rot 70:sc= 0.599 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 71:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 46.318 25.809 27.335 1.00 0.00 N ATOM 23 CA ASN A 3 46.985 24.519 27.089 1.00 0.00 C ATOM 24 C ASN A 3 46.257 23.840 25.922 1.00 0.00 C ATOM 25 O ASN A 3 45.156 23.321 26.105 1.00 0.00 O ATOM 26 CB ASN A 3 47.016 23.648 28.351 1.00 0.00 C ATOM 27 CG ASN A 3 47.733 22.339 28.050 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.743 22.304 27.368 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.202 21.218 28.462 1.00 0.00 N ATOM 0 HA ASN A 3 48.031 24.674 26.825 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.525 24.176 29.157 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.000 23.448 28.692 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.633 20.328 28.212 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.357 21.234 29.033 1.00 0.00 H new ATOM 36 N LEU A 4 46.855 23.862 24.730 1.00 0.00 N ATOM 37 CA LEU A 4 46.297 23.305 23.493 1.00 0.00 C ATOM 38 C LEU A 4 45.662 21.916 23.621 1.00 0.00 C ATOM 39 O LEU A 4 44.522 21.739 23.190 1.00 0.00 O ATOM 40 CB LEU A 4 47.340 23.356 22.360 1.00 0.00 C ATOM 41 CG LEU A 4 46.668 23.444 20.975 1.00 0.00 C ATOM 42 CD1 LEU A 4 46.394 24.903 20.604 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.550 22.825 19.891 1.00 0.00 C ATOM 0 H LEU A 4 47.774 24.283 24.593 1.00 0.00 H new ATOM 0 HA LEU A 4 45.455 23.951 23.242 1.00 0.00 H new ATOM 0 HB2 LEU A 4 47.993 24.217 22.504 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.970 22.467 22.404 1.00 0.00 H new ATOM 0 HG LEU A 4 45.730 22.891 21.035 1.00 0.00 H new ATOM 0 HD11 LEU A 4 45.920 24.946 19.624 1.00 0.00 H new ATOM 0 HD12 LEU A 4 45.733 25.349 21.347 1.00 0.00 H new ATOM 0 HD13 LEU A 4 47.334 25.454 20.577 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.049 22.902 18.926 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.501 23.355 19.849 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.730 21.775 20.123 1.00 0.00 H new ATOM 55 N SER A 5 46.352 20.932 24.219 1.00 0.00 N ATOM 56 CA SER A 5 45.793 19.580 24.412 1.00 0.00 C ATOM 57 C SER A 5 44.477 19.613 25.188 1.00 0.00 C ATOM 58 O SER A 5 43.490 19.044 24.723 1.00 0.00 O ATOM 59 CB SER A 5 46.810 18.625 25.036 1.00 0.00 C ATOM 60 OG SER A 5 47.288 19.090 26.288 1.00 0.00 O ATOM 0 H SER A 5 47.300 21.046 24.579 1.00 0.00 H new ATOM 0 HA SER A 5 45.562 19.186 23.422 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.352 17.644 25.166 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.650 18.496 24.354 1.00 0.00 H new ATOM 0 HG SER A 5 47.934 18.448 26.651 1.00 0.00 H new ATOM 66 N THR A 6 44.422 20.310 26.332 1.00 0.00 N ATOM 67 CA THR A 6 43.198 20.446 27.132 1.00 0.00 C ATOM 68 C THR A 6 42.098 21.127 26.309 1.00 0.00 C ATOM 69 O THR A 6 40.947 20.710 26.394 1.00 0.00 O ATOM 70 CB THR A 6 43.451 21.255 28.424 1.00 0.00 C ATOM 71 OG1 THR A 6 44.515 20.682 29.154 1.00 0.00 O ATOM 72 CG2 THR A 6 42.254 21.262 29.372 1.00 0.00 C ATOM 0 H THR A 6 45.227 20.796 26.728 1.00 0.00 H new ATOM 0 HA THR A 6 42.877 19.443 27.413 1.00 0.00 H new ATOM 0 HB THR A 6 43.664 22.271 28.092 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.669 21.202 29.970 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.496 21.847 30.259 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.394 21.705 28.869 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.016 20.239 29.665 1.00 0.00 H new ATOM 80 N CYS A 7 42.423 22.122 25.475 1.00 0.00 N ATOM 81 CA CYS A 7 41.439 22.797 24.622 1.00 0.00 C ATOM 82 C CYS A 7 40.872 21.845 23.562 1.00 0.00 C ATOM 83 O CYS A 7 39.664 21.836 23.329 1.00 0.00 O ATOM 84 CB CYS A 7 42.070 24.063 24.012 1.00 0.00 C ATOM 85 SG CYS A 7 42.740 25.232 25.236 1.00 0.00 S ATOM 0 H CYS A 7 43.372 22.481 25.373 1.00 0.00 H new ATOM 0 HA CYS A 7 40.588 23.107 25.228 1.00 0.00 H new ATOM 0 HB2 CYS A 7 42.871 23.765 23.335 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.319 24.575 23.411 1.00 0.00 H new ATOM 0 HG CYS A 7 43.804 24.724 25.784 1.00 0.00 H new ATOM 90 N VAL A 8 41.701 20.986 22.934 1.00 0.00 N ATOM 91 CA VAL A 8 41.253 19.986 21.938 1.00 0.00 C ATOM 92 C VAL A 8 40.388 18.917 22.612 1.00 0.00 C ATOM 93 O VAL A 8 39.306 18.616 22.110 1.00 0.00 O ATOM 94 CB VAL A 8 42.438 19.374 21.171 1.00 0.00 C ATOM 95 CG1 VAL A 8 42.000 18.254 20.215 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.127 20.441 20.308 1.00 0.00 C ATOM 0 H VAL A 8 42.707 20.965 23.103 1.00 0.00 H new ATOM 0 HA VAL A 8 40.639 20.495 21.195 1.00 0.00 H new ATOM 0 HB VAL A 8 43.109 18.972 21.930 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.873 17.855 19.698 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.520 17.458 20.783 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.297 18.654 19.485 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.963 19.991 19.772 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.413 20.846 19.591 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.495 21.244 20.947 1.00 0.00 H new ATOM 106 N LEU A 9 40.817 18.367 23.759 1.00 0.00 N ATOM 107 CA LEU A 9 40.025 17.363 24.513 1.00 0.00 C ATOM 108 C LEU A 9 38.717 18.025 25.010 1.00 0.00 C ATOM 109 O LEU A 9 37.659 17.380 25.033 1.00 0.00 O ATOM 110 CB LEU A 9 40.858 16.791 25.675 1.00 0.00 C ATOM 111 CG LEU A 9 42.115 16.009 25.241 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.880 15.552 26.483 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.799 14.774 24.388 1.00 0.00 C ATOM 0 H LEU A 9 41.711 18.597 24.192 1.00 0.00 H new ATOM 0 HA LEU A 9 39.763 16.527 23.865 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.163 17.612 26.324 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.224 16.133 26.269 1.00 0.00 H new ATOM 0 HG LEU A 9 42.707 16.689 24.629 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.769 14.999 26.180 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.176 16.422 27.069 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.241 14.908 27.088 1.00 0.00 H new ATOM 0 HD21 LEU A 9 42.728 14.271 24.118 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.169 14.091 24.957 1.00 0.00 H new ATOM 0 HD23 LEU A 9 41.276 15.081 23.482 1.00 0.00 H new ATOM 125 N GLY A 10 38.767 19.332 25.320 1.00 0.00 N ATOM 126 CA GLY A 10 37.642 20.163 25.745 1.00 0.00 C ATOM 127 C GLY A 10 36.654 20.273 24.580 1.00 0.00 C ATOM 128 O GLY A 10 35.454 20.102 24.787 1.00 0.00 O ATOM 0 H GLY A 10 39.640 19.858 25.277 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.154 19.724 26.616 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.992 21.152 26.040 1.00 0.00 H new ATOM 132 N LYS A 11 37.167 20.458 23.342 1.00 0.00 N ATOM 133 CA LYS A 11 36.340 20.546 22.129 1.00 0.00 C ATOM 134 C LYS A 11 35.656 19.196 21.918 1.00 0.00 C ATOM 135 O LYS A 11 34.439 19.193 21.737 1.00 0.00 O ATOM 136 CB LYS A 11 37.164 20.964 20.899 1.00 0.00 C ATOM 137 CG LYS A 11 37.007 22.452 20.565 1.00 0.00 C ATOM 138 CD LYS A 11 35.560 22.778 20.167 1.00 0.00 C ATOM 139 CE LYS A 11 35.418 24.124 19.461 1.00 0.00 C ATOM 140 NZ LYS A 11 34.010 24.305 19.063 1.00 0.00 N ATOM 0 H LYS A 11 38.167 20.550 23.162 1.00 0.00 H new ATOM 0 HA LYS A 11 35.587 21.323 22.260 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.216 20.744 21.079 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.856 20.368 20.040 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.295 23.054 21.427 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.681 22.718 19.751 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.184 21.991 19.513 1.00 0.00 H new ATOM 0 HD3 LYS A 11 34.935 22.776 21.060 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.730 24.932 20.123 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.066 24.161 18.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 33.901 25.220 18.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 33.730 23.538 18.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.405 24.285 19.909 1.00 0.00 H new ATOM 154 N LEU A 12 36.369 18.063 22.015 1.00 0.00 N ATOM 155 CA LEU A 12 35.757 16.725 21.871 1.00 0.00 C ATOM 156 C LEU A 12 34.638 16.562 22.914 1.00 0.00 C ATOM 157 O LEU A 12 33.561 16.083 22.570 1.00 0.00 O ATOM 158 CB LEU A 12 36.820 15.632 22.010 1.00 0.00 C ATOM 159 CG LEU A 12 37.816 15.543 20.838 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.917 14.542 21.180 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.150 15.081 19.541 1.00 0.00 C ATOM 0 H LEU A 12 37.373 18.043 22.193 1.00 0.00 H new ATOM 0 HA LEU A 12 35.320 16.627 20.877 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.379 15.804 22.930 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.319 14.670 22.116 1.00 0.00 H new ATOM 0 HG LEU A 12 38.218 16.545 20.686 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.622 14.479 20.351 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.441 14.870 22.078 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.475 13.561 21.356 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.894 15.035 18.746 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.714 14.093 19.688 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.366 15.786 19.263 1.00 0.00 H new ATOM 173 N SER A 13 34.855 17.032 24.160 1.00 0.00 N ATOM 174 CA SER A 13 33.868 16.993 25.262 1.00 0.00 C ATOM 175 C SER A 13 32.660 17.913 24.963 1.00 0.00 C ATOM 176 O SER A 13 31.516 17.493 25.166 1.00 0.00 O ATOM 177 CB SER A 13 34.519 17.383 26.580 1.00 0.00 C ATOM 178 OG SER A 13 35.667 16.584 26.853 1.00 0.00 O ATOM 0 H SER A 13 35.740 17.459 24.435 1.00 0.00 H new ATOM 0 HA SER A 13 33.501 15.970 25.345 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.805 18.434 26.548 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.797 17.273 27.390 1.00 0.00 H new ATOM 0 HG SER A 13 36.389 16.828 26.237 1.00 0.00 H new