USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=2 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 NoAdj-H: A 5 HCS H : A 5 HCS N : A 4 GLY C :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= -0.0119 K(o=-0.012,f=-1.3) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 5.557 17.296 5.778 1.00 0.00 N ATOM 2 CA HIS A 1 4.381 17.967 6.396 1.00 0.00 C ATOM 3 C HIS A 1 3.114 17.688 5.586 1.00 0.00 C ATOM 4 O HIS A 1 3.136 17.743 4.354 1.00 0.00 O ATOM 5 CB HIS A 1 4.660 19.475 6.459 1.00 0.00 C ATOM 6 CG HIS A 1 3.809 20.215 7.448 1.00 0.00 C ATOM 7 ND1 HIS A 1 2.434 20.283 7.367 1.00 0.00 N ATOM 8 CD2 HIS A 1 4.152 20.922 8.551 1.00 0.00 C ATOM 9 CE1 HIS A 1 1.970 21.000 8.375 1.00 0.00 C ATOM 10 NE2 HIS A 1 2.992 21.399 9.108 1.00 0.00 N ATOM 0 H1 HIS A 1 6.407 17.497 6.342 1.00 0.00 H new ATOM 0 H2 HIS A 1 5.395 16.269 5.749 1.00 0.00 H new ATOM 0 H3 HIS A 1 5.691 17.652 4.810 1.00 0.00 H new ATOM 0 HA HIS A 1 4.221 17.578 7.402 1.00 0.00 H new ATOM 0 HB2 HIS A 1 5.709 19.629 6.712 1.00 0.00 H new ATOM 0 HB3 HIS A 1 4.504 19.904 5.469 1.00 0.00 H new ATOM 0 HD2 HIS A 1 5.153 21.081 8.923 1.00 0.00 H new ATOM 0 HE1 HIS A 1 0.931 21.222 8.567 1.00 0.00 H new ATOM 0 HE2 HIS A 1 2.930 21.969 9.951 1.00 0.00 H new HETATM 21 C KCY A 2 0.013 18.334 5.115 1.00 0.00 C HETATM 22 N KCY A 2 2.016 17.382 6.287 1.00 0.00 N HETATM 23 O KCY A 2 -1.220 18.393 5.119 1.00 0.00 O HETATM 24 CA KCY A 2 0.722 17.078 5.652 1.00 0.00 C HETATM 25 CB KCY A 2 0.882 16.037 4.536 1.00 0.00 C HETATM 26 SD KCY A 2 1.633 13.475 3.684 1.00 0.00 S HETATM 27 CG KCY A 2 1.681 14.806 4.937 1.00 0.00 C ATOM 34 N GLU A 3 0.778 19.333 4.659 1.00 0.00 N ATOM 35 CA GLU A 3 0.198 20.573 4.141 1.00 0.00 C ATOM 36 C GLU A 3 -0.621 20.325 2.876 1.00 0.00 C ATOM 37 O GLU A 3 -0.070 20.111 1.794 1.00 0.00 O ATOM 38 CB GLU A 3 1.296 21.613 3.879 1.00 0.00 C ATOM 39 CG GLU A 3 2.407 21.130 2.954 1.00 0.00 C ATOM 40 CD GLU A 3 3.516 22.151 2.788 1.00 0.00 C ATOM 41 OE1 GLU A 3 3.238 23.256 2.275 1.00 0.00 O ATOM 42 OE2 GLU A 3 4.665 21.846 3.172 1.00 0.00 O ATOM 0 H GLU A 3 1.797 19.305 4.639 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.479 20.964 4.900 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.841 22.504 3.447 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.735 21.909 4.832 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.827 20.205 3.349 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.985 20.896 1.977 1.00 0.00 H new ATOM 49 N GLY A 4 -1.947 20.348 3.031 1.00 0.00 N ATOM 50 CA GLY A 4 -2.843 20.118 1.906 1.00 0.00 C ATOM 51 C GLY A 4 -2.572 18.793 1.226 1.00 0.00 C ATOM 52 O GLY A 4 -2.585 18.700 -0.003 1.00 0.00 O ATOM 0 H GLY A 4 -2.417 20.523 3.919 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.876 20.142 2.254 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.732 20.926 1.183 1.00 0.00 H new HETATM 56 N HCS A 5 -2.311 17.772 2.036 1.00 0.00 N HETATM 57 CA HCS A 5 -2.014 16.438 1.535 1.00 0.00 C HETATM 58 CB HCS A 5 -0.534 16.137 1.789 1.00 0.00 C HETATM 59 CG HCS A 5 -0.094 14.711 1.497 1.00 0.00 C HETATM 60 SD HCS A 5 1.666 14.438 1.894 1.00 0.00 S HETATM 61 C HCS A 5 -2.936 15.411 2.197 1.00 0.00 C HETATM 62 O HCS A 5 -2.511 14.611 3.035 1.00 0.00 O HETATM 0 HG3 HCS A 5 -0.707 14.018 2.074 1.00 0.00 H new HETATM 0 HG2 HCS A 5 -0.266 14.488 0.444 1.00 0.00 H new HETATM 0 HCA HCS A 5 -2.196 16.382 0.462 1.00 0.00 H new HETATM 0 HB3 HCS A 5 0.066 16.815 1.181 1.00 0.00 H new HETATM 0 HB2 HCS A 5 -0.310 16.361 2.832 1.00 0.00 H new ATOM 69 N PHE A 6 -4.215 15.466 1.816 1.00 0.00 N ATOM 70 CA PHE A 6 -5.241 14.569 2.358 1.00 0.00 C ATOM 71 C PHE A 6 -4.839 13.096 2.230 1.00 0.00 C ATOM 72 O PHE A 6 -5.226 12.274 3.062 1.00 0.00 O ATOM 73 CB PHE A 6 -6.580 14.809 1.649 1.00 0.00 C ATOM 74 CG PHE A 6 -7.726 14.021 2.225 1.00 0.00 C ATOM 75 CD1 PHE A 6 -7.935 13.974 3.595 1.00 0.00 C ATOM 76 CD2 PHE A 6 -8.594 13.330 1.395 1.00 0.00 C ATOM 77 CE1 PHE A 6 -8.987 13.254 4.126 1.00 0.00 C ATOM 78 CE2 PHE A 6 -9.649 12.608 1.921 1.00 0.00 C ATOM 79 CZ PHE A 6 -9.845 12.570 3.287 1.00 0.00 C ATOM 0 H PHE A 6 -4.568 16.130 1.127 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.344 14.793 3.420 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.821 15.871 1.699 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.472 14.556 0.594 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.267 14.507 4.255 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.445 13.356 0.326 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -9.139 13.226 5.195 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -10.319 12.074 1.264 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.669 12.006 3.699 1.00 0.00 H new ATOM 89 N THR A 7 -4.065 12.770 1.188 1.00 0.00 N ATOM 90 CA THR A 7 -3.611 11.395 0.955 1.00 0.00 C ATOM 91 C THR A 7 -3.043 10.762 2.229 1.00 0.00 C ATOM 92 O THR A 7 -3.253 9.574 2.481 1.00 0.00 O ATOM 93 CB THR A 7 -2.540 11.331 -0.155 1.00 0.00 C ATOM 94 OG1 THR A 7 -1.431 12.176 0.178 1.00 0.00 O ATOM 95 CG2 THR A 7 -3.121 11.754 -1.497 1.00 0.00 C ATOM 0 H THR A 7 -3.740 13.441 0.492 1.00 0.00 H new ATOM 0 HA THR A 7 -4.490 10.833 0.639 1.00 0.00 H new ATOM 0 HB THR A 7 -2.197 10.299 -0.234 1.00 0.00 H new ATOM 0 HG1 THR A 7 -0.757 12.126 -0.532 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.346 11.700 -2.262 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.942 11.088 -1.764 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.491 12.777 -1.427 1.00 0.00 H new ATOM 103 N SER A 8 -2.330 11.566 3.026 1.00 0.00 N ATOM 104 CA SER A 8 -1.732 11.097 4.280 1.00 0.00 C ATOM 105 C SER A 8 -2.743 10.314 5.118 1.00 0.00 C ATOM 106 O SER A 8 -2.420 9.256 5.662 1.00 0.00 O ATOM 107 CB SER A 8 -1.201 12.285 5.088 1.00 0.00 C ATOM 108 OG SER A 8 -0.569 11.852 6.281 1.00 0.00 O ATOM 0 H SER A 8 -2.153 12.550 2.823 1.00 0.00 H new ATOM 0 HA SER A 8 -0.907 10.431 4.028 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.493 12.852 4.483 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.023 12.958 5.332 1.00 0.00 H new ATOM 0 HG SER A 8 -0.238 12.630 6.777 1.00 0.00 H new ATOM 114 N ASP A 9 -3.966 10.839 5.208 1.00 0.00 N ATOM 115 CA ASP A 9 -5.034 10.192 5.969 1.00 0.00 C ATOM 116 C ASP A 9 -5.272 8.767 5.469 1.00 0.00 C ATOM 117 O ASP A 9 -5.319 7.826 6.264 1.00 0.00 O ATOM 118 CB ASP A 9 -6.327 11.009 5.865 1.00 0.00 C ATOM 119 CG ASP A 9 -7.490 10.366 6.599 1.00 0.00 C ATOM 120 OD1 ASP A 9 -7.395 10.195 7.833 1.00 0.00 O ATOM 121 OD2 ASP A 9 -8.496 10.033 5.938 1.00 0.00 O ATOM 0 H ASP A 9 -4.241 11.714 4.761 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.727 10.143 7.014 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -6.155 12.006 6.270 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.590 11.132 4.814 1.00 0.00 H new ATOM 126 N PHE A 10 -5.406 8.622 4.147 1.00 0.00 N ATOM 127 CA PHE A 10 -5.626 7.317 3.521 1.00 0.00 C ATOM 128 C PHE A 10 -4.354 6.472 3.575 1.00 0.00 C ATOM 129 O PHE A 10 -3.722 6.199 2.553 1.00 0.00 O ATOM 130 CB PHE A 10 -6.100 7.486 2.071 1.00 0.00 C ATOM 131 CG PHE A 10 -7.535 7.928 1.943 1.00 0.00 C ATOM 132 CD1 PHE A 10 -8.048 8.936 2.747 1.00 0.00 C ATOM 133 CD2 PHE A 10 -8.372 7.329 1.015 1.00 0.00 C ATOM 134 CE1 PHE A 10 -9.364 9.335 2.627 1.00 0.00 C ATOM 135 CE2 PHE A 10 -9.690 7.725 0.891 1.00 0.00 C ATOM 136 CZ PHE A 10 -10.187 8.728 1.699 1.00 0.00 C ATOM 0 H PHE A 10 -5.365 9.399 3.487 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.406 6.798 4.078 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -5.460 8.215 1.573 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.974 6.539 1.546 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.410 9.414 3.475 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -7.989 6.543 0.381 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -9.750 10.122 3.259 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -10.331 7.250 0.163 1.00 0.00 H new ATOM 0 HZ PHE A 10 -11.218 9.037 1.606 1.00 0.00 H new HETATM 146 C PH8 A 11 -2.479 5.155 6.496 1.00 0.00 C HETATM 147 N PH8 A 11 -3.980 6.077 4.785 1.00 0.00 N HETATM 148 O PH8 A 11 -2.035 4.106 6.963 1.00 0.00 O HETATM 149 CA PH8 A 11 -2.781 5.279 5.000 1.00 0.00 C HETATM 150 CB PH8 A 11 -1.597 5.909 4.252 1.00 0.00 C HETATM 151 CG PH8 A 11 0.835 6.853 5.836 1.00 0.00 C HETATM 152 CI PH8 A 11 -0.291 5.127 4.353 1.00 0.00 C HETATM 153 CJ PH8 A 11 0.454 5.409 5.652 1.00 0.00 C HETATM 154 CZ PH8 A 11 1.539 9.521 6.174 1.00 0.00 C HETATM 155 CD1 PH8 A 11 0.305 7.596 6.879 1.00 0.00 C HETATM 156 CD2 PH8 A 11 1.723 7.466 4.965 1.00 0.00 C HETATM 157 CE1 PH8 A 11 0.653 8.922 7.049 1.00 0.00 C HETATM 158 CE2 PH8 A 11 2.074 8.791 5.131 1.00 0.00 C HETATM 172 N NH2 A 12 -2.724 6.226 7.253 1.00 0.00 N TER 175 NH2 A 12