USER MOD reduce.3.24.130724 H: found=0, std=0, add=46, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 46 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc=-0.00443 X(o=-0.0044,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.186 X(o=-0.19,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 2 2.555 2.383 -1.659 1.00 13.51 N ATOM 21 CA CYS A 2 2.280 3.622 -2.375 1.00 21.12 C ATOM 22 C CYS A 2 3.227 3.788 -3.559 1.00 62.32 C ATOM 23 O CYS A 2 4.437 3.941 -3.385 1.00 1.20 O ATOM 24 CB CYS A 2 2.411 4.820 -1.431 1.00 22.33 C ATOM 25 SG CYS A 2 1.791 6.386 -2.128 1.00 31.11 S ATOM 0 HA CYS A 2 1.259 3.575 -2.753 1.00 21.12 H new ATOM 0 HB2 CYS A 2 1.869 4.605 -0.510 1.00 22.33 H new ATOM 0 HB3 CYS A 2 3.460 4.944 -1.162 1.00 22.33 H new ATOM 30 N CYS A 3 2.669 3.758 -4.765 1.00 74.24 N ATOM 31 CA CYS A 3 3.463 3.903 -5.979 1.00 62.44 C ATOM 32 C CYS A 3 3.176 5.240 -6.658 1.00 75.43 C ATOM 33 O CYS A 3 3.228 5.350 -7.882 1.00 43.11 O ATOM 34 CB CYS A 3 3.169 2.755 -6.946 1.00 42.32 C ATOM 35 SG CYS A 3 1.469 2.751 -7.602 1.00 25.22 S ATOM 0 H CYS A 3 1.670 3.635 -4.927 1.00 74.24 H new ATOM 0 HA CYS A 3 4.516 3.874 -5.701 1.00 62.44 H new ATOM 0 HB2 CYS A 3 3.869 2.809 -7.780 1.00 42.32 H new ATOM 0 HB3 CYS A 3 3.353 1.809 -6.436 1.00 42.32 H new ATOM 0 HG CYS A 3 1.319 1.745 -8.411 1.00 25.22 H new ATOM 40 N ASN A 4 2.876 6.254 -5.853 1.00 45.11 N ATOM 41 CA ASN A 4 2.582 7.584 -6.374 1.00 62.00 C ATOM 42 C ASN A 4 3.863 8.387 -6.569 1.00 4.32 C ATOM 43 O ASN A 4 4.913 8.075 -6.007 1.00 42.42 O ATOM 44 CB ASN A 4 1.637 8.329 -5.429 1.00 1.22 C ATOM 45 CG ASN A 4 0.178 8.092 -5.764 1.00 64.53 C ATOM 46 OD1 ASN A 4 -0.556 9.025 -6.089 1.00 74.33 O ATOM 47 ND2 ASN A 4 -0.251 6.837 -5.685 1.00 5.23 N ATOM 0 H ASN A 4 2.830 6.180 -4.837 1.00 45.11 H new ATOM 0 HA ASN A 4 2.097 7.468 -7.343 1.00 62.00 H new ATOM 0 HB2 ASN A 4 1.828 8.011 -4.404 1.00 1.22 H new ATOM 0 HB3 ASN A 4 1.849 9.397 -5.476 1.00 1.22 H new ATOM 0 HD21 ASN A 4 -1.224 6.616 -5.898 1.00 5.23 H new ATOM 0 HD22 ASN A 4 0.392 6.094 -5.411 1.00 5.23 H new ATOM 54 N PRO A 5 3.778 9.449 -7.384 1.00 42.30 N ATOM 55 CA PRO A 5 4.922 10.321 -7.671 1.00 2.01 C ATOM 56 C PRO A 5 5.329 11.158 -6.464 1.00 61.25 C ATOM 57 O PRO A 5 6.503 11.483 -6.290 1.00 43.04 O ATOM 58 CB PRO A 5 4.406 11.222 -8.797 1.00 63.32 C ATOM 59 CG PRO A 5 2.928 11.237 -8.623 1.00 4.15 C ATOM 60 CD PRO A 5 2.559 9.881 -8.088 1.00 44.44 C ATOM 0 HA PRO A 5 5.813 9.752 -7.936 1.00 2.01 H new ATOM 0 HB2 PRO A 5 4.823 12.226 -8.723 1.00 63.32 H new ATOM 0 HB3 PRO A 5 4.685 10.832 -9.776 1.00 63.32 H new ATOM 0 HG2 PRO A 5 2.625 12.024 -7.933 1.00 4.15 H new ATOM 0 HG3 PRO A 5 2.426 11.432 -9.570 1.00 4.15 H new ATOM 0 HD2 PRO A 5 1.703 9.934 -7.415 1.00 44.44 H new ATOM 0 HD3 PRO A 5 2.292 9.192 -8.889 1.00 44.44 H new ATOM 68 N ALA A 6 4.352 11.503 -5.631 1.00 74.14 N ATOM 69 CA ALA A 6 4.611 12.301 -4.438 1.00 74.14 C ATOM 70 C ALA A 6 5.151 11.434 -3.305 1.00 31.40 C ATOM 71 O ALA A 6 5.950 11.890 -2.488 1.00 54.31 O ATOM 72 CB ALA A 6 3.343 13.018 -3.998 1.00 60.01 C ATOM 0 H ALA A 6 3.374 11.243 -5.760 1.00 74.14 H new ATOM 0 HA ALA A 6 5.369 13.044 -4.685 1.00 74.14 H new ATOM 0 HB1 ALA A 6 3.550 13.610 -3.107 1.00 60.01 H new ATOM 0 HB2 ALA A 6 3.000 13.674 -4.798 1.00 60.01 H new ATOM 0 HB3 ALA A 6 2.569 12.284 -3.774 1.00 60.01 H new ATOM 78 N CYS A 7 4.708 10.182 -3.261 1.00 72.21 N ATOM 79 CA CYS A 7 5.144 9.251 -2.228 1.00 63.12 C ATOM 80 C CYS A 7 6.635 8.955 -2.359 1.00 45.43 C ATOM 81 O CYS A 7 7.316 8.695 -1.368 1.00 34.30 O ATOM 82 CB CYS A 7 4.345 7.949 -2.314 1.00 12.42 C ATOM 83 SG CYS A 7 2.931 7.868 -1.169 1.00 64.43 S ATOM 0 H CYS A 7 4.046 9.789 -3.930 1.00 72.21 H new ATOM 0 HA CYS A 7 4.966 9.714 -1.257 1.00 63.12 H new ATOM 0 HB2 CYS A 7 3.981 7.825 -3.334 1.00 12.42 H new ATOM 0 HB3 CYS A 7 5.012 7.112 -2.110 1.00 12.42 H new ATOM 88 N GLY A 8 7.136 8.995 -3.590 1.00 13.31 N ATOM 89 CA GLY A 8 8.543 8.730 -3.828 1.00 65.02 C ATOM 90 C GLY A 8 8.799 8.158 -5.208 1.00 43.52 C ATOM 91 O GLY A 8 7.942 8.199 -6.090 1.00 15.23 O ATOM 0 H GLY A 8 6.592 9.206 -4.427 1.00 13.31 H new ATOM 0 HA2 GLY A 8 9.109 9.654 -3.710 1.00 65.02 H new ATOM 0 HA3 GLY A 8 8.911 8.033 -3.075 1.00 65.02 H new ATOM 95 N PRO A 9 10.007 7.609 -5.410 1.00 54.12 N ATOM 96 CA PRO A 9 10.402 7.017 -6.692 1.00 64.34 C ATOM 97 C PRO A 9 9.655 5.721 -6.987 1.00 13.24 C ATOM 98 O PRO A 9 8.713 5.363 -6.281 1.00 40.04 O ATOM 99 CB PRO A 9 11.897 6.743 -6.510 1.00 55.01 C ATOM 100 CG PRO A 9 12.079 6.599 -5.038 1.00 74.23 C ATOM 101 CD PRO A 9 11.078 7.525 -4.405 1.00 42.12 C ATOM 0 HA PRO A 9 10.174 7.674 -7.532 1.00 64.34 H new ATOM 0 HB2 PRO A 9 12.201 5.838 -7.037 1.00 55.01 H new ATOM 0 HB3 PRO A 9 12.500 7.560 -6.906 1.00 55.01 H new ATOM 0 HG2 PRO A 9 11.912 5.569 -4.723 1.00 74.23 H new ATOM 0 HG3 PRO A 9 13.095 6.862 -4.743 1.00 74.23 H new ATOM 0 HD2 PRO A 9 10.710 7.131 -3.458 1.00 42.12 H new ATOM 0 HD3 PRO A 9 11.511 8.503 -4.197 1.00 42.12 H new ATOM 109 N ASN A 10 10.083 5.020 -8.032 1.00 41.13 N ATOM 110 CA ASN A 10 9.454 3.763 -8.420 1.00 74.12 C ATOM 111 C ASN A 10 9.365 2.810 -7.230 1.00 52.11 C ATOM 112 O ASN A 10 10.326 2.648 -6.478 1.00 61.40 O ATOM 113 CB ASN A 10 10.238 3.105 -9.556 1.00 44.45 C ATOM 114 CG ASN A 10 11.531 2.472 -9.076 1.00 2.14 C ATOM 115 OD1 ASN A 10 11.604 1.259 -8.877 1.00 71.44 O ATOM 116 ND2 ASN A 10 12.558 3.293 -8.889 1.00 25.43 N ATOM 0 H ASN A 10 10.863 5.302 -8.626 1.00 41.13 H new ATOM 0 HA ASN A 10 8.444 3.982 -8.765 1.00 74.12 H new ATOM 0 HB2 ASN A 10 9.617 2.344 -10.029 1.00 44.45 H new ATOM 0 HB3 ASN A 10 10.463 3.851 -10.318 1.00 44.45 H new ATOM 0 HD21 ASN A 10 13.453 2.925 -8.568 1.00 25.43 H new ATOM 0 HD22 ASN A 10 12.451 4.292 -9.067 1.00 25.43 H new