USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 93 hydrogens (2 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 GLY N :NH3+ 139:sc= 0.0658 (180deg=0) USER MOD Single : A 4 SER OG : rot -45:sc= 0.264 USER MOD Single : A 5 HIS : no HE2:sc= 0.878 K(o=0.88,f=-4.4!) USER MOD Single : A 9 SER OG : rot -58:sc= 0.334 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.766 5.373 -3.153 1.00 0.00 N ATOM 2 CA GLY A 1 -5.332 5.570 -3.306 1.00 0.00 C ATOM 3 C GLY A 1 -4.599 4.405 -2.735 1.00 0.00 C ATOM 4 O GLY A 1 -5.028 3.848 -1.730 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.212 6.270 -2.874 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.170 5.051 -4.056 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.942 4.656 -2.420 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.082 5.687 -4.360 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.026 6.487 -2.802 1.00 0.00 H new ATOM 10 N CYS A 2 -3.497 4.039 -3.344 1.00 0.00 N ATOM 11 CA CYS A 2 -2.725 2.907 -2.942 1.00 0.00 C ATOM 12 C CYS A 2 -2.105 3.036 -1.570 1.00 0.00 C ATOM 13 O CYS A 2 -1.917 2.034 -0.882 1.00 0.00 O ATOM 14 CB CYS A 2 -1.670 2.605 -3.948 1.00 0.00 C ATOM 15 SG CYS A 2 -2.169 1.456 -5.286 1.00 0.00 S ATOM 0 H CYS A 2 -3.111 4.535 -4.148 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.433 2.080 -2.882 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.343 3.542 -4.399 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.809 2.182 -3.431 1.00 0.00 H new ATOM 20 N CYS A 3 -1.812 4.248 -1.152 1.00 0.00 N ATOM 21 CA CYS A 3 -1.245 4.474 0.161 1.00 0.00 C ATOM 22 C CYS A 3 -2.249 4.187 1.260 1.00 0.00 C ATOM 23 O CYS A 3 -1.900 4.064 2.428 1.00 0.00 O ATOM 24 CB CYS A 3 -0.664 5.883 0.292 1.00 0.00 C ATOM 25 SG CYS A 3 0.894 6.161 -0.643 1.00 0.00 S ATOM 0 H CYS A 3 -1.957 5.094 -1.703 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.421 3.770 0.279 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.409 6.602 -0.048 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.481 6.089 1.347 1.00 0.00 H new ATOM 30 N SER A 4 -3.469 4.031 0.867 1.00 0.00 N ATOM 31 CA SER A 4 -4.527 3.749 1.778 1.00 0.00 C ATOM 32 C SER A 4 -5.295 2.530 1.253 1.00 0.00 C ATOM 33 O SER A 4 -6.494 2.351 1.520 1.00 0.00 O ATOM 34 CB SER A 4 -5.423 4.995 1.883 1.00 0.00 C ATOM 35 OG SER A 4 -6.410 4.863 2.898 1.00 0.00 O ATOM 0 H SER A 4 -3.763 4.097 -0.108 1.00 0.00 H new ATOM 0 HA SER A 4 -4.155 3.516 2.776 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.805 5.868 2.091 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.911 5.171 0.925 1.00 0.00 H new ATOM 0 HG SER A 4 -6.826 3.978 2.837 1.00 0.00 H new ATOM 41 N HIS A 5 -4.580 1.664 0.555 1.00 0.00 N ATOM 42 CA HIS A 5 -5.166 0.496 -0.052 1.00 0.00 C ATOM 43 C HIS A 5 -4.313 -0.696 0.312 1.00 0.00 C ATOM 44 O HIS A 5 -3.190 -0.797 -0.161 1.00 0.00 O ATOM 45 CB HIS A 5 -5.215 0.673 -1.577 1.00 0.00 C ATOM 46 CG HIS A 5 -5.867 -0.436 -2.353 1.00 0.00 C ATOM 47 ND1 HIS A 5 -5.324 -0.996 -3.492 1.00 0.00 N ATOM 48 CD2 HIS A 5 -7.052 -1.050 -2.169 1.00 0.00 C ATOM 49 CE1 HIS A 5 -6.181 -1.913 -3.954 1.00 0.00 C ATOM 50 NE2 HIS A 5 -7.249 -1.981 -3.183 1.00 0.00 N ATOM 0 H HIS A 5 -3.577 1.757 0.397 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.185 0.348 0.306 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.742 1.601 -1.797 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -4.194 0.792 -1.941 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -4.425 -0.753 -3.909 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.741 -0.851 -1.361 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -6.021 -2.515 -4.836 1.00 0.00 H new ATOM 58 N PRO A 6 -4.846 -1.603 1.157 1.00 0.00 N ATOM 59 CA PRO A 6 -4.136 -2.794 1.682 1.00 0.00 C ATOM 60 C PRO A 6 -3.260 -3.509 0.655 1.00 0.00 C ATOM 61 O PRO A 6 -2.116 -3.837 0.941 1.00 0.00 O ATOM 62 CB PRO A 6 -5.280 -3.696 2.114 1.00 0.00 C ATOM 63 CG PRO A 6 -6.332 -2.751 2.570 1.00 0.00 C ATOM 64 CD PRO A 6 -6.220 -1.532 1.693 1.00 0.00 C ATOM 0 HA PRO A 6 -3.436 -2.519 2.471 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.632 -4.317 1.290 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.976 -4.371 2.914 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.321 -3.201 2.485 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.190 -2.489 3.619 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.961 -1.546 0.894 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.380 -0.616 2.261 1.00 0.00 H new ATOM 72 N VAL A 7 -3.789 -3.700 -0.547 1.00 0.00 N ATOM 73 CA VAL A 7 -3.070 -4.389 -1.619 1.00 0.00 C ATOM 74 C VAL A 7 -1.762 -3.648 -1.989 1.00 0.00 C ATOM 75 O VAL A 7 -0.713 -4.268 -2.182 1.00 0.00 O ATOM 76 CB VAL A 7 -3.971 -4.553 -2.875 1.00 0.00 C ATOM 77 CG1 VAL A 7 -3.241 -5.277 -4.000 1.00 0.00 C ATOM 78 CG2 VAL A 7 -5.248 -5.295 -2.515 1.00 0.00 C ATOM 0 H VAL A 7 -4.723 -3.385 -0.809 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.805 -5.380 -1.250 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.225 -3.555 -3.232 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.903 -5.373 -4.861 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.356 -4.708 -4.284 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.942 -6.269 -3.660 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.869 -5.403 -3.404 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.998 -6.282 -2.125 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.794 -4.733 -1.757 1.00 0.00 H new ATOM 88 N CYS A 8 -1.813 -2.339 -2.027 1.00 0.00 N ATOM 89 CA CYS A 8 -0.646 -1.559 -2.395 1.00 0.00 C ATOM 90 C CYS A 8 0.205 -1.288 -1.157 1.00 0.00 C ATOM 91 O CYS A 8 1.438 -1.321 -1.219 1.00 0.00 O ATOM 92 CB CYS A 8 -1.054 -0.237 -3.018 1.00 0.00 C ATOM 93 SG CYS A 8 -2.325 -0.343 -4.335 1.00 0.00 S ATOM 0 H CYS A 8 -2.644 -1.789 -1.810 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.071 -2.129 -3.124 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.427 0.416 -2.229 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.165 0.239 -3.433 1.00 0.00 H new ATOM 98 N SER A 9 -0.462 -1.055 -0.028 1.00 0.00 N ATOM 99 CA SER A 9 0.190 -0.779 1.230 1.00 0.00 C ATOM 100 C SER A 9 1.006 -1.986 1.747 1.00 0.00 C ATOM 101 O SER A 9 1.882 -1.838 2.594 1.00 0.00 O ATOM 102 CB SER A 9 -0.845 -0.332 2.258 1.00 0.00 C ATOM 103 OG SER A 9 -1.510 0.841 1.804 1.00 0.00 O ATOM 0 H SER A 9 -1.480 -1.055 0.029 1.00 0.00 H new ATOM 0 HA SER A 9 0.905 0.027 1.068 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.570 -1.129 2.426 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.359 -0.137 3.214 1.00 0.00 H new ATOM 0 HG SER A 9 -0.852 1.551 1.650 1.00 0.00 H new ATOM 109 N ALA A 10 0.691 -3.173 1.263 1.00 0.00 N ATOM 110 CA ALA A 10 1.460 -4.356 1.610 1.00 0.00 C ATOM 111 C ALA A 10 2.706 -4.426 0.744 1.00 0.00 C ATOM 112 O ALA A 10 3.780 -4.818 1.208 1.00 0.00 O ATOM 113 CB ALA A 10 0.620 -5.607 1.438 1.00 0.00 C ATOM 0 H ALA A 10 -0.090 -3.345 0.630 1.00 0.00 H new ATOM 0 HA ALA A 10 1.758 -4.292 2.656 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.213 -6.483 1.703 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.254 -5.551 2.087 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.296 -5.688 0.400 1.00 0.00 H new ATOM 119 N MET A 11 2.548 -4.008 -0.511 1.00 0.00 N ATOM 120 CA MET A 11 3.637 -3.973 -1.485 1.00 0.00 C ATOM 121 C MET A 11 4.683 -2.966 -1.062 1.00 0.00 C ATOM 122 O MET A 11 5.889 -3.207 -1.149 1.00 0.00 O ATOM 123 CB MET A 11 3.094 -3.656 -2.891 1.00 0.00 C ATOM 124 CG MET A 11 4.163 -3.499 -3.967 1.00 0.00 C ATOM 125 SD MET A 11 5.189 -4.969 -4.156 1.00 0.00 S ATOM 126 CE MET A 11 6.284 -4.430 -5.464 1.00 0.00 C ATOM 0 H MET A 11 1.656 -3.682 -0.882 1.00 0.00 H new ATOM 0 HA MET A 11 4.108 -4.955 -1.524 1.00 0.00 H new ATOM 0 HB2 MET A 11 2.411 -4.452 -3.190 1.00 0.00 H new ATOM 0 HB3 MET A 11 2.510 -2.737 -2.841 1.00 0.00 H new ATOM 0 HG2 MET A 11 3.683 -3.272 -4.919 1.00 0.00 H new ATOM 0 HG3 MET A 11 4.798 -2.648 -3.720 1.00 0.00 H new ATOM 0 HE1 MET A 11 6.987 -5.229 -5.703 1.00 0.00 H new ATOM 0 HE2 MET A 11 5.699 -4.185 -6.350 1.00 0.00 H new ATOM 0 HE3 MET A 11 6.835 -3.548 -5.137 1.00 0.00 H new ATOM 136 N SER A 12 4.215 -1.858 -0.633 1.00 0.00 N ATOM 137 CA SER A 12 5.042 -0.842 -0.104 1.00 0.00 C ATOM 138 C SER A 12 4.345 -0.233 1.101 1.00 0.00 C ATOM 139 O SER A 12 3.383 0.522 0.955 1.00 0.00 O ATOM 140 CB SER A 12 5.309 0.216 -1.152 1.00 0.00 C ATOM 141 OG SER A 12 6.391 1.059 -0.765 1.00 0.00 O ATOM 0 H SER A 12 3.222 -1.625 -0.639 1.00 0.00 H new ATOM 0 HA SER A 12 6.001 -1.263 0.199 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.538 -0.261 -2.105 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.412 0.817 -1.304 1.00 0.00 H new ATOM 0 HG SER A 12 6.545 1.733 -1.459 1.00 0.00 H new ATOM 147 N PRO A 13 4.814 -0.554 2.318 1.00 0.00 N ATOM 148 CA PRO A 13 4.219 -0.042 3.548 1.00 0.00 C ATOM 149 C PRO A 13 4.540 1.426 3.751 1.00 0.00 C ATOM 150 O PRO A 13 3.977 2.090 4.620 1.00 0.00 O ATOM 151 CB PRO A 13 4.826 -0.888 4.664 1.00 0.00 C ATOM 152 CG PRO A 13 5.933 -1.682 4.053 1.00 0.00 C ATOM 153 CD PRO A 13 5.947 -1.444 2.571 1.00 0.00 C ATOM 0 HA PRO A 13 3.131 -0.109 3.524 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.203 -0.255 5.467 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.075 -1.546 5.102 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.889 -1.393 4.490 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.795 -2.743 4.262 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.885 -0.988 2.254 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.845 -2.379 2.020 1.00 0.00 H new ATOM 161 N ILE A 14 5.461 1.919 2.938 1.00 0.00 N ATOM 162 CA ILE A 14 5.832 3.328 2.935 1.00 0.00 C ATOM 163 C ILE A 14 4.666 4.147 2.413 1.00 0.00 C ATOM 164 O ILE A 14 4.430 5.288 2.807 1.00 0.00 O ATOM 165 CB ILE A 14 7.105 3.582 2.081 1.00 0.00 C ATOM 166 CG1 ILE A 14 8.258 2.718 2.599 1.00 0.00 C ATOM 167 CG2 ILE A 14 7.498 5.066 2.088 1.00 0.00 C ATOM 168 CD1 ILE A 14 9.543 2.866 1.820 1.00 0.00 C ATOM 0 H ILE A 14 5.974 1.354 2.261 1.00 0.00 H new ATOM 0 HA ILE A 14 6.065 3.630 3.956 1.00 0.00 H new ATOM 0 HB ILE A 14 6.886 3.306 1.050 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.447 2.973 3.642 1.00 0.00 H new ATOM 0 HG13 ILE A 14 7.952 1.672 2.577 1.00 0.00 H new ATOM 0 HG21 ILE A 14 8.392 5.208 1.481 1.00 0.00 H new ATOM 0 HG22 ILE A 14 6.682 5.660 1.677 1.00 0.00 H new ATOM 0 HG23 ILE A 14 7.699 5.384 3.111 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.307 2.220 2.253 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.374 2.582 0.781 1.00 0.00 H new ATOM 0 HD13 ILE A 14 9.877 3.903 1.863 1.00 0.00 H new ATOM 180 N CYS A 15 3.928 3.518 1.591 1.00 0.00 N ATOM 181 CA CYS A 15 2.764 4.081 0.985 1.00 0.00 C ATOM 182 C CYS A 15 1.550 3.622 1.790 1.00 0.00 C ATOM 183 O CYS A 15 0.967 2.563 1.525 1.00 0.00 O ATOM 184 CB CYS A 15 2.675 3.624 -0.488 1.00 0.00 C ATOM 185 SG CYS A 15 1.328 4.363 -1.503 1.00 0.00 S ATOM 0 H CYS A 15 4.113 2.558 1.301 1.00 0.00 H new ATOM 0 HA CYS A 15 2.805 5.170 0.987 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.626 3.846 -0.971 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.556 2.541 -0.502 1.00 0.00 H new HETATM 190 N NH2 A 16 1.186 4.398 2.790 1.00 0.00 N TER 193 NH2 A 16