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 Set 1.1: A 2 THR OG1 : rot 180:sc= 0.149 USER MOD Set 1.2: A 4 SER OG : rot 180:sc=0.000633 USER MOD Single : A 1 CYS N :NH3+ 126:sc= 0.0787 (180deg=0.0001) USER MOD Single : A 10 HIS : no HD1:sc= -0.531 X(o=-0.53,f=-0.039) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.046 -3.083 0.855 1.00 54.14 N ATOM 2 CA CYS A 1 1.901 -1.909 0.723 1.00 2.52 C ATOM 3 C CYS A 1 3.371 -2.310 0.663 1.00 63.21 C ATOM 4 O CYS A 1 3.745 -3.409 1.075 1.00 0.21 O ATOM 5 CB CYS A 1 1.670 -0.951 1.894 1.00 13.24 C ATOM 6 SG CYS A 1 0.019 -0.181 1.911 1.00 21.24 S ATOM 0 H1 CYS A 1 0.424 -2.968 1.681 1.00 54.14 H new ATOM 0 H2 CYS A 1 0.467 -3.189 -0.003 1.00 54.14 H new ATOM 0 H3 CYS A 1 1.636 -3.930 0.981 1.00 54.14 H new ATOM 0 HA CYS A 1 1.642 -1.405 -0.208 1.00 2.52 H new ATOM 0 HB2 CYS A 1 1.815 -1.494 2.828 1.00 13.24 H new ATOM 0 HB3 CYS A 1 2.425 -0.166 1.861 1.00 13.24 H new ATOM 10 N THR A 2 4.204 -1.413 0.146 1.00 45.21 N ATOM 11 CA THR A 2 5.633 -1.672 0.031 1.00 63.52 C ATOM 12 C THR A 2 6.348 -1.411 1.351 1.00 22.33 C ATOM 13 O THR A 2 5.714 -1.122 2.364 1.00 24.44 O ATOM 14 CB THR A 2 6.275 -0.803 -1.069 1.00 13.15 C ATOM 15 OG1 THR A 2 7.497 -1.402 -1.514 1.00 11.01 O ATOM 16 CG2 THR A 2 6.551 0.601 -0.556 1.00 51.32 C ATOM 0 H THR A 2 3.913 -0.499 -0.200 1.00 45.21 H new ATOM 0 HA THR A 2 5.743 -2.723 -0.236 1.00 63.52 H new ATOM 0 HB THR A 2 5.577 -0.737 -1.904 1.00 13.15 H new ATOM 0 HG1 THR A 2 7.898 -0.845 -2.214 1.00 11.01 H new ATOM 0 HG21 THR A 2 7.004 1.196 -1.349 1.00 51.32 H new ATOM 0 HG22 THR A 2 5.615 1.065 -0.244 1.00 51.32 H new ATOM 0 HG23 THR A 2 7.232 0.551 0.294 1.00 51.32 H new ATOM 24 N ALA A 3 7.674 -1.512 1.331 1.00 12.35 N ATOM 25 CA ALA A 3 8.475 -1.285 2.527 1.00 71.13 C ATOM 26 C ALA A 3 9.602 -0.294 2.252 1.00 32.33 C ATOM 27 O ALA A 3 10.333 0.096 3.162 1.00 74.24 O ATOM 28 CB ALA A 3 9.040 -2.600 3.043 1.00 70.13 C ATOM 0 H ALA A 3 8.215 -1.749 0.500 1.00 12.35 H new ATOM 0 HA ALA A 3 7.827 -0.857 3.292 1.00 71.13 H new ATOM 0 HB1 ALA A 3 9.636 -2.414 3.937 1.00 70.13 H new ATOM 0 HB2 ALA A 3 8.221 -3.277 3.287 1.00 70.13 H new ATOM 0 HB3 ALA A 3 9.668 -3.052 2.276 1.00 70.13 H new ATOM 34 N SER A 4 9.737 0.105 0.992 1.00 24.40 N ATOM 35 CA SER A 4 10.779 1.047 0.596 1.00 1.15 C ATOM 36 C SER A 4 10.235 2.471 0.552 1.00 44.11 C ATOM 37 O SER A 4 9.057 2.706 0.819 1.00 14.34 O ATOM 38 CB SER A 4 11.349 0.664 -0.770 1.00 73.35 C ATOM 39 OG SER A 4 10.313 0.431 -1.710 1.00 5.15 O ATOM 0 H SER A 4 9.139 -0.208 0.228 1.00 24.40 H new ATOM 0 HA SER A 4 11.575 1.004 1.339 1.00 1.15 H new ATOM 0 HB2 SER A 4 12.000 1.460 -1.132 1.00 73.35 H new ATOM 0 HB3 SER A 4 11.964 -0.231 -0.673 1.00 73.35 H new ATOM 0 HG SER A 4 10.705 0.189 -2.575 1.00 5.15 H new ATOM 44 N ILE A 5 11.103 3.418 0.213 1.00 54.34 N ATOM 45 CA ILE A 5 10.711 4.819 0.132 1.00 2.41 C ATOM 46 C ILE A 5 10.935 5.374 -1.270 1.00 13.20 C ATOM 47 O ILE A 5 11.978 5.163 -1.889 1.00 24.34 O ATOM 48 CB ILE A 5 11.489 5.681 1.143 1.00 62.24 C ATOM 49 CG1 ILE A 5 11.292 5.147 2.562 1.00 24.20 C ATOM 50 CG2 ILE A 5 11.048 7.134 1.052 1.00 41.23 C ATOM 51 CD1 ILE A 5 9.846 5.139 3.009 1.00 51.13 C ATOM 0 H ILE A 5 12.082 3.240 -0.010 1.00 54.34 H new ATOM 0 HA ILE A 5 9.648 4.862 0.371 1.00 2.41 H new ATOM 0 HB ILE A 5 12.550 5.628 0.900 1.00 62.24 H new ATOM 0 HG12 ILE A 5 11.687 4.133 2.618 1.00 24.20 H new ATOM 0 HG13 ILE A 5 11.875 5.755 3.254 1.00 24.20 H new ATOM 0 HG21 ILE A 5 11.607 7.730 1.773 1.00 41.23 H new ATOM 0 HG22 ILE A 5 11.237 7.509 0.046 1.00 41.23 H new ATOM 0 HG23 ILE A 5 9.983 7.205 1.271 1.00 41.23 H new ATOM 0 HD11 ILE A 5 9.781 4.748 4.024 1.00 51.13 H new ATOM 0 HD12 ILE A 5 9.452 6.155 2.986 1.00 51.13 H new ATOM 0 HD13 ILE A 5 9.262 4.508 2.339 1.00 51.13 H new ATOM 62 N PRO A 6 9.933 6.103 -1.787 1.00 63.51 N ATOM 63 CA PRO A 6 8.687 6.361 -1.060 1.00 71.42 C ATOM 64 C PRO A 6 7.831 5.106 -0.914 1.00 42.44 C ATOM 65 O PRO A 6 7.999 4.123 -1.636 1.00 65.25 O ATOM 66 CB PRO A 6 7.975 7.396 -1.934 1.00 50.14 C ATOM 67 CG PRO A 6 8.516 7.172 -3.303 1.00 43.12 C ATOM 68 CD PRO A 6 9.941 6.730 -3.118 1.00 72.23 C ATOM 0 HA PRO A 6 8.872 6.699 -0.040 1.00 71.42 H new ATOM 0 HB2 PRO A 6 6.894 7.259 -1.908 1.00 50.14 H new ATOM 0 HB3 PRO A 6 8.176 8.410 -1.590 1.00 50.14 H new ATOM 0 HG2 PRO A 6 7.938 6.414 -3.832 1.00 43.12 H new ATOM 0 HG3 PRO A 6 8.464 8.084 -3.897 1.00 43.12 H new ATOM 0 HD2 PRO A 6 10.247 6.026 -3.892 1.00 72.23 H new ATOM 0 HD3 PRO A 6 10.632 7.572 -3.161 1.00 72.23 H new ATOM 73 N PRO A 7 6.888 5.140 0.039 1.00 62.20 N ATOM 74 CA PRO A 7 5.986 4.015 0.300 1.00 42.01 C ATOM 75 C PRO A 7 4.979 3.806 -0.825 1.00 42.42 C ATOM 76 O PRO A 7 4.797 4.677 -1.677 1.00 63.24 O ATOM 77 CB PRO A 7 5.270 4.427 1.590 1.00 65.31 C ATOM 78 CG PRO A 7 5.332 5.915 1.599 1.00 41.03 C ATOM 79 CD PRO A 7 6.631 6.280 0.936 1.00 33.53 C ATOM 0 HA PRO A 7 6.524 3.070 0.378 1.00 42.01 H new ATOM 0 HB2 PRO A 7 4.239 4.074 1.601 1.00 65.31 H new ATOM 0 HB3 PRO A 7 5.761 4.005 2.467 1.00 65.31 H new ATOM 0 HG2 PRO A 7 4.486 6.344 1.062 1.00 41.03 H new ATOM 0 HG3 PRO A 7 5.292 6.301 2.618 1.00 41.03 H new ATOM 0 HD2 PRO A 7 6.551 7.216 0.383 1.00 33.53 H new ATOM 0 HD3 PRO A 7 7.432 6.407 1.664 1.00 33.53 H new ATOM 84 N ILE A 8 4.326 2.650 -0.821 1.00 5.11 N ATOM 85 CA ILE A 8 3.335 2.328 -1.841 1.00 51.54 C ATOM 86 C ILE A 8 2.141 1.597 -1.237 1.00 71.43 C ATOM 87 O ILE A 8 2.298 0.754 -0.353 1.00 42.03 O ATOM 88 CB ILE A 8 3.941 1.463 -2.962 1.00 3.31 C ATOM 89 CG1 ILE A 8 4.276 2.328 -4.178 1.00 72.53 C ATOM 90 CG2 ILE A 8 2.982 0.348 -3.346 1.00 15.54 C ATOM 91 CD1 ILE A 8 5.647 2.051 -4.758 1.00 2.45 C ATOM 0 H ILE A 8 4.465 1.920 -0.123 1.00 5.11 H new ATOM 0 HA ILE A 8 3.000 3.275 -2.265 1.00 51.54 H new ATOM 0 HB ILE A 8 4.863 1.012 -2.596 1.00 3.31 H new ATOM 0 HG12 ILE A 8 3.524 2.163 -4.949 1.00 72.53 H new ATOM 0 HG13 ILE A 8 4.216 3.379 -3.894 1.00 72.53 H new ATOM 0 HG21 ILE A 8 3.424 -0.255 -4.139 1.00 15.54 H new ATOM 0 HG22 ILE A 8 2.789 -0.281 -2.477 1.00 15.54 H new ATOM 0 HG23 ILE A 8 2.045 0.779 -3.697 1.00 15.54 H new ATOM 0 HD11 ILE A 8 5.817 2.700 -5.617 1.00 2.45 H new ATOM 0 HD12 ILE A 8 6.408 2.244 -4.002 1.00 2.45 H new ATOM 0 HD13 ILE A 8 5.705 1.009 -5.073 1.00 2.45 H new ATOM 102 N CYS A 9 0.948 1.923 -1.721 1.00 33.13 N ATOM 103 CA CYS A 9 -0.274 1.295 -1.233 1.00 23.00 C ATOM 104 C CYS A 9 -1.282 1.111 -2.364 1.00 4.13 C ATOM 105 O CYS A 9 -1.860 2.078 -2.857 1.00 40.24 O ATOM 106 CB CYS A 9 -0.892 2.138 -0.115 1.00 43.31 C ATOM 107 SG CYS A 9 -0.113 1.900 1.514 1.00 12.40 S ATOM 0 H CYS A 9 0.801 2.619 -2.452 1.00 33.13 H new ATOM 0 HA CYS A 9 -0.016 0.312 -0.839 1.00 23.00 H new ATOM 0 HB2 CYS A 9 -0.823 3.191 -0.388 1.00 43.31 H new ATOM 0 HB3 CYS A 9 -1.952 1.898 -0.037 1.00 43.31 H new ATOM 111 N HIS A 10 -1.486 -0.139 -2.767 1.00 53.34 N ATOM 112 CA HIS A 10 -2.425 -0.452 -3.839 1.00 52.41 C ATOM 113 C HIS A 10 -3.636 -1.207 -3.298 1.00 72.25 C ATOM 114 O HIS A 10 -4.218 -2.043 -3.990 1.00 41.43 O ATOM 115 CB HIS A 10 -1.735 -1.278 -4.925 1.00 11.14 C ATOM 116 CG HIS A 10 -1.276 -2.623 -4.452 1.00 13.40 C ATOM 117 ND1 HIS A 10 0.010 -2.870 -4.023 1.00 32.44 N ATOM 118 CD2 HIS A 10 -1.942 -3.797 -4.342 1.00 40.33 C ATOM 119 CE1 HIS A 10 0.117 -4.139 -3.670 1.00 33.21 C ATOM 120 NE2 HIS A 10 -1.053 -4.724 -3.853 1.00 40.01 N ATOM 0 H HIS A 10 -1.015 -0.951 -2.368 1.00 53.34 H new ATOM 0 HA HIS A 10 -2.770 0.487 -4.273 1.00 52.41 H new ATOM 0 HB2 HIS A 10 -2.422 -1.411 -5.761 1.00 11.14 H new ATOM 0 HB3 HIS A 10 -0.877 -0.722 -5.303 1.00 11.14 H new ATOM 0 HD2 HIS A 10 -2.978 -3.972 -4.592 1.00 40.33 H new ATOM 0 HE1 HIS A 10 1.010 -4.617 -3.295 1.00 33.21 H new ATOM 0 HE2 HIS A 10 -1.263 -5.704 -3.662 1.00 40.01 H new