USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 79 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 4 THR OG1 : rot -61:sc= 0.691 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -86:sc= -0.0546 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 47 N THR A 4 7.448 -0.538 3.931 1.00 0.00 N ATOM 48 CA THR A 4 7.299 0.066 5.249 1.00 0.00 C ATOM 49 C THR A 4 7.831 1.495 5.263 1.00 0.00 C ATOM 50 O THR A 4 8.849 1.782 5.893 1.00 0.00 O ATOM 51 CB THR A 4 8.033 -0.753 6.328 1.00 0.00 C ATOM 52 OG1 THR A 4 8.039 -0.036 7.568 1.00 0.00 O ATOM 53 CG2 THR A 4 9.462 -1.052 5.902 1.00 0.00 C ATOM 0 HA THR A 4 6.232 0.076 5.473 1.00 0.00 H new ATOM 0 HB THR A 4 7.505 -1.698 6.458 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.512 0.815 7.452 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.960 -1.631 6.680 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.453 -1.623 4.974 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.999 -0.116 5.747 1.00 0.00 H new ATOM 61 N SER A 5 7.135 2.387 4.565 1.00 0.00 N ATOM 62 CA SER A 5 7.540 3.786 4.495 1.00 0.00 C ATOM 63 C SER A 5 6.365 4.671 4.091 1.00 0.00 C ATOM 64 O SER A 5 6.053 5.653 4.766 1.00 0.00 O ATOM 65 CB SER A 5 8.688 3.957 3.499 1.00 0.00 C ATOM 66 OG SER A 5 8.634 5.227 2.871 1.00 0.00 O ATOM 0 H SER A 5 6.289 2.166 4.040 1.00 0.00 H new ATOM 0 HA SER A 5 7.879 4.091 5.485 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.641 3.843 4.015 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.639 3.172 2.744 1.00 0.00 H new ATOM 0 HG SER A 5 9.379 5.312 2.240 1.00 0.00 H new ATOM 72 N ILE A 6 5.718 4.317 2.986 1.00 0.00 N ATOM 73 CA ILE A 6 4.577 5.078 2.492 1.00 0.00 C ATOM 74 C ILE A 6 3.295 4.679 3.216 1.00 0.00 C ATOM 75 O ILE A 6 2.585 5.526 3.759 1.00 0.00 O ATOM 76 CB ILE A 6 4.381 4.880 0.978 1.00 0.00 C ATOM 77 CG1 ILE A 6 5.640 5.304 0.219 1.00 0.00 C ATOM 78 CG2 ILE A 6 3.173 5.667 0.492 1.00 0.00 C ATOM 79 CD1 ILE A 6 5.611 4.943 -1.250 1.00 0.00 C ATOM 0 H ILE A 6 5.964 3.508 2.416 1.00 0.00 H new ATOM 0 HA ILE A 6 4.790 6.129 2.688 1.00 0.00 H new ATOM 0 HB ILE A 6 4.202 3.822 0.785 1.00 0.00 H new ATOM 0 HG12 ILE A 6 5.768 6.382 0.317 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.509 4.836 0.683 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.048 5.516 -0.580 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.280 5.322 1.013 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.324 6.727 0.694 1.00 0.00 H new ATOM 0 HD11 ILE A 6 6.535 5.274 -1.724 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.515 3.863 -1.357 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.762 5.432 -1.728 1.00 0.00 H new ATOM 91 N THR A 7 3.004 3.382 3.221 1.00 0.00 N ATOM 92 CA THR A 7 1.809 2.869 3.878 1.00 0.00 C ATOM 93 C THR A 7 1.784 3.255 5.353 1.00 0.00 C ATOM 94 O THR A 7 0.717 3.456 5.934 1.00 0.00 O ATOM 95 CB THR A 7 1.715 1.336 3.759 1.00 0.00 C ATOM 96 OG1 THR A 7 0.452 0.882 4.258 1.00 0.00 O ATOM 97 CG2 THR A 7 2.842 0.664 4.529 1.00 0.00 C ATOM 0 H THR A 7 3.580 2.667 2.777 1.00 0.00 H new ATOM 0 HA THR A 7 0.954 3.318 3.373 1.00 0.00 H new ATOM 0 HB THR A 7 1.806 1.069 2.706 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.400 -0.093 4.177 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.755 -0.418 4.431 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.802 0.989 4.127 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.778 0.939 5.582 1.00 0.00 H new ATOM 105 N ILE A 8 2.965 3.357 5.953 1.00 0.00 N ATOM 106 CA ILE A 8 3.078 3.721 7.360 1.00 0.00 C ATOM 107 C ILE A 8 3.036 5.235 7.541 1.00 0.00 C ATOM 108 O ILE A 8 2.503 5.736 8.530 1.00 0.00 O ATOM 109 CB ILE A 8 4.378 3.176 7.980 1.00 0.00 C ATOM 110 CG1 ILE A 8 5.595 3.748 7.250 1.00 0.00 C ATOM 111 CG2 ILE A 8 4.391 1.656 7.932 1.00 0.00 C ATOM 112 CD1 ILE A 8 6.241 4.910 7.972 1.00 0.00 C ATOM 0 H ILE A 8 3.857 3.193 5.487 1.00 0.00 H new ATOM 0 HA ILE A 8 2.226 3.273 7.872 1.00 0.00 H new ATOM 0 HB ILE A 8 4.424 3.487 9.024 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.334 2.957 7.117 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.292 4.072 6.254 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.316 1.286 8.374 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.540 1.267 8.492 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.326 1.324 6.896 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.097 5.265 7.398 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.517 5.718 8.082 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.575 4.586 8.958 1.00 0.00 H new ATOM 124 N GLU A 9 3.602 5.956 6.579 1.00 0.00 N ATOM 125 CA GLU A 9 3.629 7.413 6.633 1.00 0.00 C ATOM 126 C GLU A 9 2.216 7.986 6.572 1.00 0.00 C ATOM 127 O GLU A 9 1.922 9.010 7.189 1.00 0.00 O ATOM 128 CB GLU A 9 4.467 7.973 5.482 1.00 0.00 C ATOM 129 CG GLU A 9 4.371 9.483 5.337 1.00 0.00 C ATOM 130 CD GLU A 9 5.627 10.093 4.746 1.00 0.00 C ATOM 131 OE1 GLU A 9 5.778 11.330 4.823 1.00 0.00 O ATOM 132 OE2 GLU A 9 6.459 9.334 4.206 1.00 0.00 O ATOM 0 H GLU A 9 4.048 5.556 5.753 1.00 0.00 H new ATOM 0 HA GLU A 9 4.082 7.707 7.580 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.510 7.697 5.636 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.147 7.506 4.550 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.519 9.730 4.704 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.181 9.927 6.314 1.00 0.00 H new ATOM 139 N PHE A 10 1.344 7.318 5.824 1.00 0.00 N ATOM 140 CA PHE A 10 -0.038 7.760 5.680 1.00 0.00 C ATOM 141 C PHE A 10 -0.885 7.285 6.857 1.00 0.00 C ATOM 142 O PHE A 10 -1.669 8.050 7.420 1.00 0.00 O ATOM 143 CB PHE A 10 -0.629 7.239 4.369 1.00 0.00 C ATOM 144 CG PHE A 10 -1.819 8.023 3.895 1.00 0.00 C ATOM 145 CD1 PHE A 10 -3.104 7.541 4.088 1.00 0.00 C ATOM 146 CD2 PHE A 10 -1.654 9.241 3.256 1.00 0.00 C ATOM 147 CE1 PHE A 10 -4.202 8.260 3.653 1.00 0.00 C ATOM 148 CE2 PHE A 10 -2.747 9.964 2.819 1.00 0.00 C ATOM 149 CZ PHE A 10 -4.023 9.473 3.017 1.00 0.00 C ATOM 0 H PHE A 10 1.570 6.468 5.308 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.045 8.850 5.665 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.141 7.261 3.598 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.919 6.196 4.499 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.249 6.593 4.584 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.659 9.630 3.098 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.198 7.874 3.810 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.604 10.913 2.323 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.879 10.036 2.675 1.00 0.00 H new ATOM 159 N SER A 11 -0.723 6.018 7.223 1.00 0.00 N ATOM 160 CA SER A 11 -1.475 5.439 8.329 1.00 0.00 C ATOM 161 C SER A 11 -1.103 6.108 9.649 1.00 0.00 C ATOM 162 O SER A 11 -1.900 6.145 10.586 1.00 0.00 O ATOM 163 CB SER A 11 -1.217 3.934 8.417 1.00 0.00 C ATOM 164 OG SER A 11 -2.164 3.208 7.652 1.00 0.00 O ATOM 0 H SER A 11 -0.077 5.372 6.769 1.00 0.00 H new ATOM 0 HA SER A 11 -2.535 5.608 8.142 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.211 3.713 8.061 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.264 3.614 9.458 1.00 0.00 H new ATOM 0 HG SER A 11 -1.976 2.249 7.724 1.00 0.00 H new ATOM 170 N SER A 12 0.115 6.637 9.714 1.00 0.00 N ATOM 171 CA SER A 12 0.596 7.302 10.919 1.00 0.00 C ATOM 172 C SER A 12 0.084 8.737 10.989 1.00 0.00 C ATOM 173 O SER A 12 -0.447 9.171 12.012 1.00 0.00 O ATOM 174 CB SER A 12 2.125 7.292 10.956 1.00 0.00 C ATOM 175 OG SER A 12 2.665 8.164 9.979 1.00 0.00 O ATOM 0 H SER A 12 0.786 6.618 8.946 1.00 0.00 H new ATOM 0 HA SER A 12 0.215 6.756 11.782 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.470 7.592 11.946 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.489 6.279 10.785 1.00 0.00 H new ATOM 0 HG SER A 12 2.748 7.688 9.126 1.00 0.00 H new ATOM 181 N LYS A 13 0.247 9.471 9.893 1.00 0.00 N ATOM 182 CA LYS A 13 -0.199 10.857 9.826 1.00 0.00 C ATOM 183 C LYS A 13 -1.680 10.970 10.174 1.00 0.00 C ATOM 184 O LYS A 13 -2.078 11.817 10.974 1.00 0.00 O ATOM 185 CB LYS A 13 0.052 11.429 8.429 1.00 0.00 C ATOM 186 CG LYS A 13 -0.037 12.944 8.367 1.00 0.00 C ATOM 187 CD LYS A 13 1.281 13.596 8.751 1.00 0.00 C ATOM 188 CE LYS A 13 2.216 13.709 7.556 1.00 0.00 C ATOM 189 NZ LYS A 13 3.647 13.667 7.966 1.00 0.00 N ATOM 0 H LYS A 13 0.685 9.128 9.038 1.00 0.00 H new ATOM 0 HA LYS A 13 0.373 11.431 10.555 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.040 11.117 8.090 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.672 11.002 7.735 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.316 13.252 7.359 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.824 13.291 9.036 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.092 14.588 9.161 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.762 13.013 9.536 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.014 12.896 6.859 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.017 14.640 7.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.252 13.747 7.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.846 14.458 8.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.843 12.767 8.449 1.00 0.00 H new