USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 56 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 1 CYS N :NH3+ 178:sc= 0.902 (180deg=0.899) USER MOD Single : A 2 THR OG1 : rot -52:sc= 0.72 USER MOD Single : A 4 SER OG : rot 180:sc= 0.0249 USER MOD Single : A 10 HIS : no HD1:sc= -0.352 X(o=-0.35,f=-0.073) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.210 -2.191 0.536 1.00 63.22 N ATOM 2 CA CYS A 1 2.487 -1.651 0.085 1.00 45.22 C ATOM 3 C CYS A 1 3.349 -2.742 -0.542 1.00 32.44 C ATOM 4 O CYS A 1 3.454 -3.849 -0.010 1.00 51.51 O ATOM 5 CB CYS A 1 3.233 -1.006 1.256 1.00 32.13 C ATOM 6 SG CYS A 1 2.474 0.535 1.862 1.00 25.14 S ATOM 0 H1 CYS A 1 0.655 -1.437 0.989 1.00 63.22 H new ATOM 0 H2 CYS A 1 0.684 -2.566 -0.279 1.00 63.22 H new ATOM 0 H3 CYS A 1 1.379 -2.956 1.220 1.00 63.22 H new ATOM 0 HA CYS A 1 2.286 -0.893 -0.672 1.00 45.22 H new ATOM 0 HB2 CYS A 1 3.285 -1.720 2.078 1.00 32.13 H new ATOM 0 HB3 CYS A 1 4.258 -0.798 0.949 1.00 32.13 H new ATOM 10 N THR A 2 3.964 -2.423 -1.676 1.00 33.23 N ATOM 11 CA THR A 2 4.816 -3.377 -2.377 1.00 21.41 C ATOM 12 C THR A 2 5.997 -2.675 -3.039 1.00 52.35 C ATOM 13 O THR A 2 6.492 -3.118 -4.075 1.00 61.20 O ATOM 14 CB THR A 2 4.027 -4.153 -3.449 1.00 23.02 C ATOM 15 OG1 THR A 2 4.830 -5.218 -3.971 1.00 1.31 O ATOM 16 CG2 THR A 2 3.602 -3.230 -4.581 1.00 2.10 C ATOM 0 H THR A 2 3.889 -1.512 -2.129 1.00 33.23 H new ATOM 0 HA THR A 2 5.186 -4.079 -1.630 1.00 21.41 H new ATOM 0 HB THR A 2 3.132 -4.567 -2.983 1.00 23.02 H new ATOM 0 HG1 THR A 2 5.695 -4.862 -4.264 1.00 1.31 H new ATOM 0 HG21 THR A 2 3.047 -3.800 -5.326 1.00 2.10 H new ATOM 0 HG22 THR A 2 2.969 -2.436 -4.185 1.00 2.10 H new ATOM 0 HG23 THR A 2 4.486 -2.792 -5.044 1.00 2.10 H new ATOM 24 N ALA A 3 6.443 -1.580 -2.434 1.00 2.11 N ATOM 25 CA ALA A 3 7.568 -0.819 -2.964 1.00 41.51 C ATOM 26 C ALA A 3 8.290 -0.061 -1.854 1.00 13.21 C ATOM 27 O ALA A 3 7.691 0.288 -0.837 1.00 32.23 O ATOM 28 CB ALA A 3 7.093 0.144 -4.041 1.00 42.33 C ATOM 0 H ALA A 3 6.043 -1.199 -1.576 1.00 2.11 H new ATOM 0 HA ALA A 3 8.274 -1.522 -3.407 1.00 41.51 H new ATOM 0 HB1 ALA A 3 7.943 0.706 -4.428 1.00 42.33 H new ATOM 0 HB2 ALA A 3 6.630 -0.417 -4.852 1.00 42.33 H new ATOM 0 HB3 ALA A 3 6.365 0.835 -3.616 1.00 42.33 H new ATOM 34 N SER A 4 9.580 0.190 -2.058 1.00 1.44 N ATOM 35 CA SER A 4 10.384 0.902 -1.072 1.00 11.22 C ATOM 36 C SER A 4 9.886 2.333 -0.896 1.00 71.12 C ATOM 37 O SER A 4 8.919 2.748 -1.536 1.00 24.24 O ATOM 38 CB SER A 4 11.855 0.909 -1.493 1.00 3.50 C ATOM 39 OG SER A 4 11.989 1.193 -2.875 1.00 41.43 O ATOM 0 H SER A 4 10.090 -0.089 -2.896 1.00 1.44 H new ATOM 0 HA SER A 4 10.289 0.384 -0.118 1.00 11.22 H new ATOM 0 HB2 SER A 4 12.399 1.653 -0.911 1.00 3.50 H new ATOM 0 HB3 SER A 4 12.304 -0.059 -1.272 1.00 3.50 H new ATOM 0 HG SER A 4 12.938 1.193 -3.118 1.00 41.43 H new ATOM 44 N ILE A 5 10.554 3.083 -0.026 1.00 23.53 N ATOM 45 CA ILE A 5 10.182 4.468 0.233 1.00 50.53 C ATOM 46 C ILE A 5 10.457 5.348 -0.981 1.00 43.12 C ATOM 47 O ILE A 5 11.531 5.299 -1.584 1.00 10.11 O ATOM 48 CB ILE A 5 10.938 5.037 1.448 1.00 3.50 C ATOM 49 CG1 ILE A 5 10.989 4.002 2.574 1.00 0.41 C ATOM 50 CG2 ILE A 5 10.277 6.320 1.929 1.00 51.33 C ATOM 51 CD1 ILE A 5 9.627 3.483 2.979 1.00 33.12 C ATOM 0 H ILE A 5 11.356 2.754 0.512 1.00 23.53 H new ATOM 0 HA ILE A 5 9.113 4.472 0.447 1.00 50.53 H new ATOM 0 HB ILE A 5 11.960 5.269 1.147 1.00 3.50 H new ATOM 0 HG12 ILE A 5 11.609 3.163 2.258 1.00 0.41 H new ATOM 0 HG13 ILE A 5 11.473 4.447 3.444 1.00 0.41 H new ATOM 0 HG21 ILE A 5 10.822 6.710 2.788 1.00 51.33 H new ATOM 0 HG22 ILE A 5 10.288 7.058 1.127 1.00 51.33 H new ATOM 0 HG23 ILE A 5 9.247 6.112 2.217 1.00 51.33 H new ATOM 0 HD11 ILE A 5 9.739 2.754 3.781 1.00 33.12 H new ATOM 0 HD12 ILE A 5 9.010 4.312 3.326 1.00 33.12 H new ATOM 0 HD13 ILE A 5 9.149 3.009 2.122 1.00 33.12 H new ATOM 62 N PRO A 6 9.467 6.176 -1.350 1.00 42.13 N ATOM 63 CA PRO A 6 8.187 6.242 -0.641 1.00 43.13 C ATOM 64 C PRO A 6 7.346 4.987 -0.844 1.00 22.15 C ATOM 65 O PRO A 6 7.250 4.447 -1.946 1.00 73.30 O ATOM 66 CB PRO A 6 7.497 7.456 -1.268 1.00 30.20 C ATOM 67 CG PRO A 6 8.101 7.575 -2.625 1.00 55.14 C ATOM 68 CD PRO A 6 9.524 7.109 -2.487 1.00 30.24 C ATOM 0 HA PRO A 6 8.322 6.321 0.438 1.00 43.13 H new ATOM 0 HB2 PRO A 6 6.418 7.312 -1.326 1.00 30.20 H new ATOM 0 HB3 PRO A 6 7.667 8.357 -0.678 1.00 30.20 H new ATOM 0 HG2 PRO A 6 7.559 6.965 -3.348 1.00 55.14 H new ATOM 0 HG3 PRO A 6 8.060 8.604 -2.981 1.00 55.14 H new ATOM 0 HD2 PRO A 6 9.876 6.617 -3.394 1.00 30.24 H new ATOM 0 HD3 PRO A 6 10.202 7.940 -2.292 1.00 30.24 H new ATOM 73 N PRO A 7 6.720 4.511 0.243 1.00 54.32 N ATOM 74 CA PRO A 7 5.874 3.315 0.208 1.00 62.50 C ATOM 75 C PRO A 7 4.576 3.543 -0.559 1.00 71.52 C ATOM 76 O PRO A 7 3.846 4.497 -0.290 1.00 0.23 O ATOM 77 CB PRO A 7 5.580 3.044 1.686 1.00 72.13 C ATOM 78 CG PRO A 7 5.718 4.372 2.348 1.00 21.12 C ATOM 79 CD PRO A 7 6.789 5.104 1.588 1.00 10.25 C ATOM 0 HA PRO A 7 6.364 2.486 -0.303 1.00 62.50 H new ATOM 0 HB2 PRO A 7 4.579 2.636 1.822 1.00 72.13 H new ATOM 0 HB3 PRO A 7 6.279 2.319 2.103 1.00 72.13 H new ATOM 0 HG2 PRO A 7 4.777 4.921 2.322 1.00 21.12 H new ATOM 0 HG3 PRO A 7 5.992 4.259 3.397 1.00 21.12 H new ATOM 0 HD2 PRO A 7 6.602 6.178 1.564 1.00 10.25 H new ATOM 0 HD3 PRO A 7 7.771 4.962 2.040 1.00 10.25 H new ATOM 84 N ILE A 8 4.296 2.664 -1.516 1.00 25.42 N ATOM 85 CA ILE A 8 3.086 2.771 -2.321 1.00 23.13 C ATOM 86 C ILE A 8 2.152 1.592 -2.067 1.00 61.44 C ATOM 87 O ILE A 8 2.458 0.455 -2.428 1.00 10.23 O ATOM 88 CB ILE A 8 3.413 2.838 -3.824 1.00 33.34 C ATOM 89 CG1 ILE A 8 4.337 1.684 -4.219 1.00 40.20 C ATOM 90 CG2 ILE A 8 4.051 4.176 -4.167 1.00 11.32 C ATOM 91 CD1 ILE A 8 3.798 0.840 -5.353 1.00 44.22 C ATOM 0 H ILE A 8 4.891 1.870 -1.752 1.00 25.42 H new ATOM 0 HA ILE A 8 2.590 3.695 -2.025 1.00 23.13 H new ATOM 0 HB ILE A 8 2.485 2.744 -4.388 1.00 33.34 H new ATOM 0 HG12 ILE A 8 5.307 2.088 -4.507 1.00 40.20 H new ATOM 0 HG13 ILE A 8 4.502 1.048 -3.350 1.00 40.20 H new ATOM 0 HG21 ILE A 8 4.277 4.209 -5.233 1.00 11.32 H new ATOM 0 HG22 ILE A 8 3.362 4.983 -3.917 1.00 11.32 H new ATOM 0 HG23 ILE A 8 4.972 4.296 -3.597 1.00 11.32 H new ATOM 0 HD11 ILE A 8 4.504 0.041 -5.580 1.00 44.22 H new ATOM 0 HD12 ILE A 8 2.842 0.406 -5.061 1.00 44.22 H new ATOM 0 HD13 ILE A 8 3.659 1.463 -6.236 1.00 44.22 H new ATOM 102 N CYS A 9 1.011 1.870 -1.448 1.00 3.33 N ATOM 103 CA CYS A 9 0.030 0.835 -1.146 1.00 60.43 C ATOM 104 C CYS A 9 -1.058 0.789 -2.215 1.00 34.13 C ATOM 105 O CYS A 9 -1.728 1.789 -2.477 1.00 31.44 O ATOM 106 CB CYS A 9 -0.598 1.079 0.226 1.00 45.32 C ATOM 107 SG CYS A 9 0.530 0.781 1.625 1.00 21.14 S ATOM 0 H CYS A 9 0.742 2.806 -1.145 1.00 3.33 H new ATOM 0 HA CYS A 9 0.546 -0.125 -1.134 1.00 60.43 H new ATOM 0 HB2 CYS A 9 -0.953 2.108 0.273 1.00 45.32 H new ATOM 0 HB3 CYS A 9 -1.471 0.435 0.334 1.00 45.32 H new ATOM 111 N HIS A 10 -1.229 -0.377 -2.829 1.00 74.22 N ATOM 112 CA HIS A 10 -2.236 -0.554 -3.869 1.00 14.54 C ATOM 113 C HIS A 10 -3.511 -1.163 -3.293 1.00 4.45 C ATOM 114 O HIS A 10 -4.260 -1.843 -3.995 1.00 23.32 O ATOM 115 CB HIS A 10 -1.695 -1.444 -4.989 1.00 43.42 C ATOM 116 CG HIS A 10 -1.369 -2.836 -4.543 1.00 42.05 C ATOM 117 ND1 HIS A 10 -0.093 -3.240 -4.213 1.00 32.14 N ATOM 118 CD2 HIS A 10 -2.162 -3.919 -4.373 1.00 5.31 C ATOM 119 CE1 HIS A 10 -0.115 -4.514 -3.861 1.00 2.11 C ATOM 120 NE2 HIS A 10 -1.359 -4.949 -3.948 1.00 3.01 N ATOM 0 H HIS A 10 -0.683 -1.214 -2.624 1.00 74.22 H new ATOM 0 HA HIS A 10 -2.474 0.428 -4.278 1.00 14.54 H new ATOM 0 HB2 HIS A 10 -2.431 -1.491 -5.792 1.00 43.42 H new ATOM 0 HB3 HIS A 10 -0.798 -0.985 -5.405 1.00 43.42 H new ATOM 0 HD2 HIS A 10 -3.228 -3.965 -4.540 1.00 5.31 H new ATOM 0 HE1 HIS A 10 0.739 -5.100 -3.554 1.00 2.11 H new ATOM 0 HE2 HIS A 10 -1.672 -5.896 -3.734 1.00 3.01 H new