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= 1.15 K(o=2.4,f=1.7) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.541 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.663 USER MOD Single : A 7 CYS SG : rot 72:sc= 0.475 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 74:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 47.887 24.030 27.386 1.00 0.00 N ATOM 23 CA ASN A 3 48.293 22.689 26.943 1.00 0.00 C ATOM 24 C ASN A 3 47.438 22.230 25.768 1.00 0.00 C ATOM 25 O ASN A 3 46.228 22.041 25.921 1.00 0.00 O ATOM 26 CB ASN A 3 48.256 21.676 28.088 1.00 0.00 C ATOM 27 CG ASN A 3 48.587 20.282 27.552 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.520 20.119 26.783 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.765 19.299 27.803 1.00 0.00 N ATOM 0 HA ASN A 3 49.328 22.750 26.608 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.971 21.959 28.860 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.270 21.673 28.553 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.902 18.393 27.356 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.986 19.438 28.446 1.00 0.00 H new ATOM 36 N LEU A 4 48.067 22.028 24.612 1.00 0.00 N ATOM 37 CA LEU A 4 47.466 21.648 23.355 1.00 0.00 C ATOM 38 C LEU A 4 46.472 20.465 23.430 1.00 0.00 C ATOM 39 O LEU A 4 45.320 20.630 23.020 1.00 0.00 O ATOM 40 CB LEU A 4 48.622 21.334 22.364 1.00 0.00 C ATOM 41 CG LEU A 4 48.194 20.965 20.922 1.00 0.00 C ATOM 42 CD1 LEU A 4 47.421 22.100 20.247 1.00 0.00 C ATOM 43 CD2 LEU A 4 49.449 20.672 20.101 1.00 0.00 C ATOM 0 H LEU A 4 49.078 22.135 24.534 1.00 0.00 H new ATOM 0 HA LEU A 4 46.852 22.484 23.021 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.280 22.202 22.316 1.00 0.00 H new ATOM 0 HB3 LEU A 4 49.209 20.511 22.770 1.00 0.00 H new ATOM 0 HG LEU A 4 47.540 20.095 20.974 1.00 0.00 H new ATOM 0 HD11 LEU A 4 47.140 21.799 19.238 1.00 0.00 H new ATOM 0 HD12 LEU A 4 46.522 22.321 20.823 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.049 22.990 20.199 1.00 0.00 H new ATOM 0 HD21 LEU A 4 49.164 20.410 19.082 1.00 0.00 H new ATOM 0 HD22 LEU A 4 50.087 21.556 20.084 1.00 0.00 H new ATOM 0 HD23 LEU A 4 49.992 19.841 20.551 1.00 0.00 H new ATOM 55 N SER A 5 46.869 19.316 23.991 1.00 0.00 N ATOM 56 CA SER A 5 45.970 18.171 24.136 1.00 0.00 C ATOM 57 C SER A 5 44.709 18.465 24.960 1.00 0.00 C ATOM 58 O SER A 5 43.601 18.177 24.499 1.00 0.00 O ATOM 59 CB SER A 5 46.728 16.934 24.663 1.00 0.00 C ATOM 60 OG SER A 5 47.514 17.234 25.806 1.00 0.00 O ATOM 0 H SER A 5 47.810 19.157 24.352 1.00 0.00 H new ATOM 0 HA SER A 5 45.605 17.949 23.133 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.013 16.150 24.912 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.371 16.541 23.875 1.00 0.00 H new ATOM 0 HG SER A 5 47.975 16.424 26.108 1.00 0.00 H new ATOM 66 N THR A 6 44.836 19.115 26.121 1.00 0.00 N ATOM 67 CA THR A 6 43.668 19.505 26.928 1.00 0.00 C ATOM 68 C THR A 6 42.801 20.534 26.184 1.00 0.00 C ATOM 69 O THR A 6 41.578 20.475 26.290 1.00 0.00 O ATOM 70 CB THR A 6 44.047 20.026 28.329 1.00 0.00 C ATOM 71 OG1 THR A 6 45.119 19.299 28.895 1.00 0.00 O ATOM 72 CG2 THR A 6 42.877 19.900 29.303 1.00 0.00 C ATOM 0 H THR A 6 45.733 19.383 26.525 1.00 0.00 H new ATOM 0 HA THR A 6 43.086 18.596 27.079 1.00 0.00 H new ATOM 0 HB THR A 6 44.330 21.069 28.185 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.329 19.662 29.781 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.176 20.276 30.282 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.032 20.481 28.934 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.587 18.853 29.390 1.00 0.00 H new ATOM 80 N CYS A 7 43.383 21.456 25.393 1.00 0.00 N ATOM 81 CA CYS A 7 42.614 22.426 24.596 1.00 0.00 C ATOM 82 C CYS A 7 41.775 21.705 23.527 1.00 0.00 C ATOM 83 O CYS A 7 40.589 22.015 23.367 1.00 0.00 O ATOM 84 CB CYS A 7 43.551 23.475 23.982 1.00 0.00 C ATOM 85 SG CYS A 7 44.407 24.535 25.179 1.00 0.00 S ATOM 0 H CYS A 7 44.394 21.548 25.290 1.00 0.00 H new ATOM 0 HA CYS A 7 41.919 22.951 25.251 1.00 0.00 H new ATOM 0 HB2 CYS A 7 44.297 22.962 23.375 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.972 24.107 23.309 1.00 0.00 H new ATOM 0 HG CYS A 7 45.319 23.844 25.796 1.00 0.00 H new ATOM 90 N VAL A 8 42.362 20.718 22.825 1.00 0.00 N ATOM 91 CA VAL A 8 41.667 19.899 21.810 1.00 0.00 C ATOM 92 C VAL A 8 40.524 19.151 22.514 1.00 0.00 C ATOM 93 O VAL A 8 39.387 19.219 22.027 1.00 0.00 O ATOM 94 CB VAL A 8 42.645 18.925 21.108 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.924 17.864 20.261 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.583 19.702 20.170 1.00 0.00 C ATOM 0 H VAL A 8 43.342 20.463 22.947 1.00 0.00 H new ATOM 0 HA VAL A 8 41.261 20.536 21.025 1.00 0.00 H new ATOM 0 HB VAL A 8 43.197 18.425 21.904 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.660 17.210 19.793 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.267 17.273 20.900 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.333 18.355 19.489 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.266 19.007 19.682 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.993 20.222 19.415 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.155 20.428 20.747 1.00 0.00 H new ATOM 106 N LEU A 9 40.780 18.505 23.664 1.00 0.00 N ATOM 107 CA LEU A 9 39.768 17.802 24.444 1.00 0.00 C ATOM 108 C LEU A 9 38.674 18.778 24.909 1.00 0.00 C ATOM 109 O LEU A 9 37.511 18.391 25.027 1.00 0.00 O ATOM 110 CB LEU A 9 40.441 17.030 25.617 1.00 0.00 C ATOM 111 CG LEU A 9 41.306 15.848 25.155 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.127 15.355 26.341 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.466 14.687 24.625 1.00 0.00 C ATOM 0 H LEU A 9 41.712 18.461 24.077 1.00 0.00 H new ATOM 0 HA LEU A 9 39.271 17.059 23.820 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.060 17.721 26.189 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.667 16.662 26.291 1.00 0.00 H new ATOM 0 HG LEU A 9 41.944 16.196 24.342 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.748 14.515 26.030 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.764 16.162 26.703 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.457 15.035 27.139 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.123 13.876 24.311 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.800 14.331 25.411 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.874 15.025 23.774 1.00 0.00 H new ATOM 125 N GLY A 10 39.003 20.052 25.129 1.00 0.00 N ATOM 126 CA GLY A 10 38.080 21.110 25.561 1.00 0.00 C ATOM 127 C GLY A 10 37.108 21.410 24.438 1.00 0.00 C ATOM 128 O GLY A 10 35.888 21.435 24.638 1.00 0.00 O ATOM 0 H GLY A 10 39.957 20.391 25.007 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.538 20.795 26.453 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.636 22.009 25.827 1.00 0.00 H new ATOM 132 N LYS A 11 37.611 21.636 23.212 1.00 0.00 N ATOM 133 CA LYS A 11 36.768 21.894 22.006 1.00 0.00 C ATOM 134 C LYS A 11 35.947 20.619 21.744 1.00 0.00 C ATOM 135 O LYS A 11 34.751 20.715 21.511 1.00 0.00 O ATOM 136 CB LYS A 11 37.568 22.377 20.814 1.00 0.00 C ATOM 137 CG LYS A 11 38.136 23.803 20.983 1.00 0.00 C ATOM 138 CD LYS A 11 37.049 24.846 21.315 1.00 0.00 C ATOM 139 CE LYS A 11 37.546 26.287 21.118 1.00 0.00 C ATOM 140 NZ LYS A 11 36.500 27.270 21.501 1.00 0.00 N ATOM 0 H LYS A 11 38.612 21.647 23.017 1.00 0.00 H new ATOM 0 HA LYS A 11 36.087 22.725 22.189 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.392 21.686 20.637 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.934 22.351 19.928 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.883 23.799 21.776 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.646 24.097 20.066 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.178 24.674 20.682 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.724 24.714 22.347 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.441 26.452 21.718 1.00 0.00 H new ATOM 0 HE3 LYS A 11 37.828 26.439 20.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.861 28.235 21.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.656 27.126 20.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.250 27.138 22.502 1.00 0.00 H new ATOM 154 N LEU A 12 36.546 19.427 21.844 1.00 0.00 N ATOM 155 CA LEU A 12 35.830 18.153 21.625 1.00 0.00 C ATOM 156 C LEU A 12 34.691 18.033 22.687 1.00 0.00 C ATOM 157 O LEU A 12 33.604 17.592 22.346 1.00 0.00 O ATOM 158 CB LEU A 12 36.782 16.956 21.740 1.00 0.00 C ATOM 159 CG LEU A 12 37.629 16.724 20.482 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.737 15.721 20.800 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.798 16.147 19.334 1.00 0.00 C ATOM 0 H LEU A 12 37.532 19.312 22.077 1.00 0.00 H new ATOM 0 HA LEU A 12 35.411 18.148 20.619 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.445 17.110 22.591 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.200 16.058 21.947 1.00 0.00 H new ATOM 0 HG LEU A 12 38.034 17.689 20.178 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.342 15.553 19.909 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.367 16.115 21.597 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.293 14.778 21.121 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.435 15.998 18.463 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.370 15.192 19.639 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.995 16.840 19.082 1.00 0.00 H new ATOM 173 N SER A 13 34.919 18.467 23.932 1.00 0.00 N ATOM 174 CA SER A 13 33.898 18.457 24.998 1.00 0.00 C ATOM 175 C SER A 13 32.713 19.335 24.578 1.00 0.00 C ATOM 176 O SER A 13 31.557 18.982 24.831 1.00 0.00 O ATOM 177 CB SER A 13 34.459 18.896 26.347 1.00 0.00 C ATOM 178 OG SER A 13 35.491 18.029 26.765 1.00 0.00 O ATOM 0 H SER A 13 35.820 18.838 24.235 1.00 0.00 H new ATOM 0 HA SER A 13 33.558 17.430 25.130 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.841 19.914 26.274 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.663 18.907 27.091 1.00 0.00 H new ATOM 0 HG SER A 13 36.296 18.198 26.232 1.00 0.00 H new