USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 hydrogens (27 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 NoAdj-H: A 5 HCS H2 : A 5 HCS N : A 4 GLY C :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= -0.22 X(o=-0.22,f=-0.34) USER MOD Single : A 1 HIS N :NH3+ -128:sc= 0.0861 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -44:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 4.271 19.329 8.019 1.00 0.00 N ATOM 2 CA HIS A 1 3.933 17.964 7.526 1.00 0.00 C ATOM 3 C HIS A 1 3.206 18.046 6.171 1.00 0.00 C ATOM 4 O HIS A 1 3.340 19.045 5.462 1.00 0.00 O ATOM 5 CB HIS A 1 3.059 17.288 8.598 1.00 0.00 C ATOM 6 CG HIS A 1 3.107 15.789 8.579 1.00 0.00 C ATOM 7 ND1 HIS A 1 4.283 15.073 8.629 1.00 0.00 N ATOM 8 CD2 HIS A 1 2.112 14.871 8.528 1.00 0.00 C ATOM 9 CE1 HIS A 1 4.011 13.781 8.609 1.00 0.00 C ATOM 10 NE2 HIS A 1 2.700 13.630 8.549 1.00 0.00 N ATOM 0 H1 HIS A 1 5.282 19.371 8.260 1.00 0.00 H new ATOM 0 H2 HIS A 1 4.062 20.028 7.277 1.00 0.00 H new ATOM 0 H3 HIS A 1 3.705 19.543 8.865 1.00 0.00 H new ATOM 0 HA HIS A 1 4.836 17.375 7.363 1.00 0.00 H new ATOM 0 HB2 HIS A 1 3.375 17.637 9.581 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.026 17.608 8.463 1.00 0.00 H new ATOM 0 HD2 HIS A 1 1.053 15.077 8.480 1.00 0.00 H new ATOM 0 HE1 HIS A 1 4.738 12.983 8.637 1.00 0.00 H new ATOM 0 HE2 HIS A 1 2.206 12.738 8.523 1.00 0.00 H new HETATM 21 C KCY A 2 0.461 17.855 4.561 1.00 0.00 C HETATM 22 N KCY A 2 2.441 16.999 5.820 1.00 0.00 N HETATM 23 O KCY A 2 -0.637 17.413 4.216 1.00 0.00 O HETATM 24 CA KCY A 2 1.689 16.941 4.556 1.00 0.00 C HETATM 25 CB KCY A 2 2.584 17.273 3.355 1.00 0.00 C HETATM 26 SD KCY A 2 2.834 14.588 2.635 1.00 0.00 S HETATM 27 CG KCY A 2 3.604 16.192 3.036 1.00 0.00 C ATOM 34 N GLU A 3 0.642 19.125 4.938 1.00 0.00 N ATOM 35 CA GLU A 3 -0.470 20.071 4.961 1.00 0.00 C ATOM 36 C GLU A 3 -0.961 20.331 3.541 1.00 0.00 C ATOM 37 O GLU A 3 -0.333 21.067 2.776 1.00 0.00 O ATOM 38 CB GLU A 3 -0.056 21.382 5.644 1.00 0.00 C ATOM 39 CG GLU A 3 -1.146 22.451 5.657 1.00 0.00 C ATOM 40 CD GLU A 3 -2.388 22.056 6.448 1.00 0.00 C ATOM 41 OE1 GLU A 3 -2.394 20.970 7.070 1.00 0.00 O ATOM 42 OE2 GLU A 3 -3.357 22.844 6.452 1.00 0.00 O ATOM 0 H GLU A 3 1.539 19.515 5.228 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.286 19.638 5.539 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.238 21.167 6.671 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.823 21.781 5.137 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.736 23.369 6.078 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.436 22.673 4.630 1.00 0.00 H new ATOM 49 N GLY A 4 -2.077 19.695 3.195 1.00 0.00 N ATOM 50 CA GLY A 4 -2.640 19.832 1.864 1.00 0.00 C ATOM 51 C GLY A 4 -2.965 18.481 1.256 1.00 0.00 C ATOM 52 O GLY A 4 -4.012 18.309 0.630 1.00 0.00 O ATOM 0 H GLY A 4 -2.604 19.083 3.818 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.545 20.438 1.911 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.935 20.361 1.222 1.00 0.00 H new HETATM 56 N HCS A 5 -2.060 17.517 1.454 1.00 0.00 N HETATM 57 CA HCS A 5 -2.240 16.160 0.937 1.00 0.00 C HETATM 58 CB HCS A 5 -0.894 15.585 0.466 1.00 0.00 C HETATM 59 CG HCS A 5 0.195 15.601 1.532 1.00 0.00 C HETATM 60 SD HCS A 5 1.791 14.957 0.932 1.00 0.00 S HETATM 61 C HCS A 5 -2.875 15.250 1.995 1.00 0.00 C HETATM 62 O HCS A 5 -2.434 14.119 2.203 1.00 0.00 O HETATM 0 HG3 HCS A 5 0.332 16.622 1.887 1.00 0.00 H new HETATM 0 HG2 HCS A 5 -0.132 15.008 2.386 1.00 0.00 H new HETATM 0 HCA HCS A 5 -2.916 16.206 0.084 1.00 0.00 H new HETATM 0 HB3 HCS A 5 -1.046 14.559 0.132 1.00 0.00 H new HETATM 0 HB2 HCS A 5 -0.550 16.154 -0.398 1.00 0.00 H new HETATM 0 H HCS A 5 -1.132 17.941 1.461 1.00 0.00 H new ATOM 69 N PHE A 6 -3.916 15.753 2.661 1.00 0.00 N ATOM 70 CA PHE A 6 -4.613 14.992 3.699 1.00 0.00 C ATOM 71 C PHE A 6 -5.098 13.642 3.166 1.00 0.00 C ATOM 72 O PHE A 6 -5.066 12.639 3.883 1.00 0.00 O ATOM 73 CB PHE A 6 -5.799 15.796 4.246 1.00 0.00 C ATOM 74 CG PHE A 6 -6.452 15.173 5.452 1.00 0.00 C ATOM 75 CD1 PHE A 6 -5.693 14.792 6.549 1.00 0.00 C ATOM 76 CD2 PHE A 6 -7.823 14.972 5.490 1.00 0.00 C ATOM 77 CE1 PHE A 6 -6.289 14.224 7.659 1.00 0.00 C ATOM 78 CE2 PHE A 6 -8.424 14.405 6.598 1.00 0.00 C ATOM 79 CZ PHE A 6 -7.656 14.029 7.683 1.00 0.00 C ATOM 0 H PHE A 6 -4.295 16.686 2.499 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.905 14.805 4.507 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.457 16.798 4.506 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.544 15.908 3.458 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.623 14.941 6.535 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.429 15.262 4.644 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.686 13.933 8.507 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -9.494 14.256 6.616 1.00 0.00 H new ATOM 0 HZ PHE A 6 -8.124 13.583 8.548 1.00 0.00 H new ATOM 89 N THR A 7 -5.549 13.626 1.908 1.00 0.00 N ATOM 90 CA THR A 7 -6.046 12.403 1.278 1.00 0.00 C ATOM 91 C THR A 7 -4.981 11.303 1.241 1.00 0.00 C ATOM 92 O THR A 7 -5.279 10.140 1.522 1.00 0.00 O ATOM 93 CB THR A 7 -6.564 12.665 -0.158 1.00 0.00 C ATOM 94 OG1 THR A 7 -7.027 11.441 -0.747 1.00 0.00 O ATOM 95 CG2 THR A 7 -5.483 13.282 -1.042 1.00 0.00 C ATOM 0 H THR A 7 -5.579 14.449 1.306 1.00 0.00 H new ATOM 0 HA THR A 7 -6.877 12.063 1.896 1.00 0.00 H new ATOM 0 HB THR A 7 -7.389 13.373 -0.087 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.354 11.617 -1.654 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.883 13.451 -2.042 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.161 14.232 -0.614 1.00 0.00 H new ATOM 0 HG23 THR A 7 -4.632 12.604 -1.102 1.00 0.00 H new ATOM 103 N SER A 8 -3.741 11.669 0.898 1.00 0.00 N ATOM 104 CA SER A 8 -2.649 10.694 0.830 1.00 0.00 C ATOM 105 C SER A 8 -2.412 10.043 2.191 1.00 0.00 C ATOM 106 O SER A 8 -2.112 8.851 2.273 1.00 0.00 O ATOM 107 CB SER A 8 -1.355 11.347 0.327 1.00 0.00 C ATOM 108 OG SER A 8 -0.880 12.327 1.234 1.00 0.00 O ATOM 0 H SER A 8 -3.471 12.625 0.665 1.00 0.00 H new ATOM 0 HA SER A 8 -2.944 9.921 0.121 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.592 10.582 0.184 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.532 11.806 -0.646 1.00 0.00 H new ATOM 0 HG SER A 8 -1.629 12.880 1.539 1.00 0.00 H new ATOM 114 N ASP A 9 -2.546 10.836 3.256 1.00 0.00 N ATOM 115 CA ASP A 9 -2.344 10.341 4.616 1.00 0.00 C ATOM 116 C ASP A 9 -3.643 9.785 5.216 1.00 0.00 C ATOM 117 O ASP A 9 -3.871 9.902 6.423 1.00 0.00 O ATOM 118 CB ASP A 9 -1.794 11.467 5.505 1.00 0.00 C ATOM 119 CG ASP A 9 -0.470 12.040 5.011 1.00 0.00 C ATOM 120 OD1 ASP A 9 0.083 11.523 4.014 1.00 0.00 O ATOM 121 OD2 ASP A 9 0.017 13.010 5.629 1.00 0.00 O ATOM 0 H ASP A 9 -2.794 11.824 3.201 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.623 9.525 4.571 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.530 12.269 5.559 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.661 11.087 6.518 1.00 0.00 H new ATOM 126 N PHE A 10 -4.492 9.173 4.379 1.00 0.00 N ATOM 127 CA PHE A 10 -5.755 8.603 4.854 1.00 0.00 C ATOM 128 C PHE A 10 -5.503 7.474 5.858 1.00 0.00 C ATOM 129 O PHE A 10 -6.250 7.321 6.825 1.00 0.00 O ATOM 130 CB PHE A 10 -6.615 8.105 3.678 1.00 0.00 C ATOM 131 CG PHE A 10 -6.107 6.857 2.998 1.00 0.00 C ATOM 132 CD1 PHE A 10 -6.342 5.606 3.549 1.00 0.00 C ATOM 133 CD2 PHE A 10 -5.405 6.936 1.806 1.00 0.00 C ATOM 134 CE1 PHE A 10 -5.887 4.461 2.925 1.00 0.00 C ATOM 135 CE2 PHE A 10 -4.946 5.794 1.179 1.00 0.00 C ATOM 136 CZ PHE A 10 -5.188 4.555 1.738 1.00 0.00 C ATOM 0 H PHE A 10 -4.327 9.062 3.379 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.306 9.393 5.363 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.625 7.917 4.041 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.686 8.901 2.937 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.888 5.526 4.478 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.214 7.902 1.362 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.078 3.493 3.365 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.398 5.870 0.252 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.831 3.661 1.248 1.00 0.00 H new HETATM 146 C PH8 A 11 -2.774 5.895 7.259 1.00 0.00 C HETATM 147 N PH8 A 11 -4.441 6.696 5.627 1.00 0.00 N HETATM 148 O PH8 A 11 -1.996 4.991 7.566 1.00 0.00 O HETATM 149 CA PH8 A 11 -4.084 5.593 6.518 1.00 0.00 C HETATM 150 CB PH8 A 11 -3.961 4.290 5.717 1.00 0.00 C HETATM 151 CG PH8 A 11 -6.356 2.505 6.578 1.00 0.00 C HETATM 152 CI PH8 A 11 -3.868 3.036 6.578 1.00 0.00 C HETATM 153 CJ PH8 A 11 -5.133 2.819 7.400 1.00 0.00 C HETATM 154 CZ PH8 A 11 -8.619 1.927 5.066 1.00 0.00 C HETATM 155 CD1 PH8 A 11 -6.278 1.660 5.480 1.00 0.00 C HETATM 156 CD2 PH8 A 11 -7.586 3.055 6.906 1.00 0.00 C HETATM 157 CE1 PH8 A 11 -7.400 1.372 4.728 1.00 0.00 C HETATM 158 CE2 PH8 A 11 -8.712 2.770 6.156 1.00 0.00 C HETATM 172 N NH2 A 12 -2.524 7.171 7.548 1.00 0.00 N TER 175 NH2 A 12