USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, 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 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= 0.256 K(o=0.26,f=-1.8!) USER MOD Single : A 1 HIS N :NH3+ 154:sc= 0.601 (180deg=0.268) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -86:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 4.233 17.909 7.809 1.00 0.00 N ATOM 2 CA HIS A 1 3.317 19.051 7.520 1.00 0.00 C ATOM 3 C HIS A 1 2.693 18.937 6.124 1.00 0.00 C ATOM 4 O HIS A 1 2.741 19.884 5.334 1.00 0.00 O ATOM 5 CB HIS A 1 4.105 20.363 7.643 1.00 0.00 C ATOM 6 CG HIS A 1 4.634 20.635 9.020 1.00 0.00 C ATOM 7 ND1 HIS A 1 5.608 19.866 9.624 1.00 0.00 N ATOM 8 CD2 HIS A 1 4.317 21.603 9.913 1.00 0.00 C ATOM 9 CE1 HIS A 1 5.864 20.348 10.827 1.00 0.00 C ATOM 10 NE2 HIS A 1 5.095 21.401 11.025 1.00 0.00 N ATOM 0 H1 HIS A 1 4.946 18.204 8.507 1.00 0.00 H new ATOM 0 H2 HIS A 1 3.684 17.112 8.190 1.00 0.00 H new ATOM 0 H3 HIS A 1 4.708 17.614 6.932 1.00 0.00 H new ATOM 0 HA HIS A 1 2.500 19.034 8.242 1.00 0.00 H new ATOM 0 HB2 HIS A 1 4.940 20.339 6.943 1.00 0.00 H new ATOM 0 HB3 HIS A 1 3.461 21.190 7.343 1.00 0.00 H new ATOM 0 HD2 HIS A 1 3.588 22.388 9.775 1.00 0.00 H new ATOM 0 HE1 HIS A 1 6.581 19.948 11.529 1.00 0.00 H new ATOM 0 HE2 HIS A 1 5.081 21.973 11.869 1.00 0.00 H new HETATM 21 C KCY A 2 0.310 18.491 4.289 1.00 0.00 C HETATM 22 N KCY A 2 2.101 17.774 5.829 1.00 0.00 N HETATM 23 O KCY A 2 -0.819 18.062 4.050 1.00 0.00 O HETATM 24 CA KCY A 2 1.461 17.528 4.536 1.00 0.00 C HETATM 25 CB KCY A 2 2.479 17.636 3.395 1.00 0.00 C HETATM 26 SD KCY A 2 2.113 15.098 2.302 1.00 0.00 S HETATM 27 CG KCY A 2 3.198 16.334 3.088 1.00 0.00 C ATOM 34 N GLU A 3 0.603 19.791 4.343 1.00 0.00 N ATOM 35 CA GLU A 3 -0.414 20.815 4.111 1.00 0.00 C ATOM 36 C GLU A 3 -1.089 20.563 2.764 1.00 0.00 C ATOM 37 O GLU A 3 -0.517 20.836 1.707 1.00 0.00 O ATOM 38 CB GLU A 3 0.225 22.212 4.148 1.00 0.00 C ATOM 39 CG GLU A 3 -0.755 23.362 4.373 1.00 0.00 C ATOM 40 CD GLU A 3 -1.661 23.640 3.184 1.00 0.00 C ATOM 41 OE1 GLU A 3 -2.644 22.894 2.991 1.00 0.00 O ATOM 42 OE2 GLU A 3 -1.385 24.607 2.444 1.00 0.00 O ATOM 0 H GLU A 3 1.533 20.158 4.545 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.167 20.766 4.897 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.974 22.232 4.940 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.750 22.380 3.208 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.372 23.136 5.243 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.192 24.265 4.608 1.00 0.00 H new ATOM 49 N GLY A 4 -2.304 20.018 2.819 1.00 0.00 N ATOM 50 CA GLY A 4 -3.044 19.707 1.610 1.00 0.00 C ATOM 51 C GLY A 4 -2.749 18.307 1.098 1.00 0.00 C ATOM 52 O GLY A 4 -2.615 18.096 -0.108 1.00 0.00 O ATOM 0 H GLY A 4 -2.789 19.786 3.686 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.112 19.802 1.806 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.795 20.434 0.837 1.00 0.00 H new HETATM 56 N HCS A 5 -2.656 17.348 2.026 1.00 0.00 N HETATM 57 CA HCS A 5 -2.383 15.951 1.683 1.00 0.00 C HETATM 58 CB HCS A 5 -0.873 15.666 1.683 1.00 0.00 C HETATM 59 CG HCS A 5 -0.074 16.510 0.704 1.00 0.00 C HETATM 60 SD HCS A 5 1.647 15.934 0.508 1.00 0.00 S HETATM 61 C HCS A 5 -3.079 15.012 2.671 1.00 0.00 C HETATM 62 O HCS A 5 -2.491 14.034 3.136 1.00 0.00 O HETATM 0 HG3 HCS A 5 -0.569 16.497 -0.267 1.00 0.00 H new HETATM 0 HG2 HCS A 5 -0.069 17.545 1.045 1.00 0.00 H new HETATM 0 HCA HCS A 5 -2.772 15.774 0.680 1.00 0.00 H new HETATM 0 HB3 HCS A 5 -0.484 15.832 2.688 1.00 0.00 H new HETATM 0 HB2 HCS A 5 -0.714 14.613 1.450 1.00 0.00 H new ATOM 69 N PHE A 6 -4.337 15.318 2.986 1.00 0.00 N ATOM 70 CA PHE A 6 -5.120 14.506 3.922 1.00 0.00 C ATOM 71 C PHE A 6 -5.203 13.047 3.465 1.00 0.00 C ATOM 72 O PHE A 6 -5.204 12.134 4.288 1.00 0.00 O ATOM 73 CB PHE A 6 -6.528 15.095 4.101 1.00 0.00 C ATOM 74 CG PHE A 6 -7.353 15.132 2.841 1.00 0.00 C ATOM 75 CD1 PHE A 6 -7.942 13.979 2.343 1.00 0.00 C ATOM 76 CD2 PHE A 6 -7.534 16.321 2.152 1.00 0.00 C ATOM 77 CE1 PHE A 6 -8.694 14.012 1.185 1.00 0.00 C ATOM 78 CE2 PHE A 6 -8.285 16.360 0.993 1.00 0.00 C ATOM 79 CZ PHE A 6 -8.866 15.204 0.509 1.00 0.00 C ATOM 0 H PHE A 6 -4.838 16.122 2.608 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.608 14.524 4.884 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.060 14.511 4.852 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.437 16.109 4.491 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.811 13.044 2.867 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.082 17.228 2.526 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -9.147 13.107 0.809 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.418 17.293 0.466 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.454 15.232 -0.397 1.00 0.00 H new ATOM 89 N THR A 7 -5.275 12.837 2.149 1.00 0.00 N ATOM 90 CA THR A 7 -5.365 11.492 1.581 1.00 0.00 C ATOM 91 C THR A 7 -4.228 10.583 2.058 1.00 0.00 C ATOM 92 O THR A 7 -4.455 9.404 2.339 1.00 0.00 O ATOM 93 CB THR A 7 -5.374 11.531 0.036 1.00 0.00 C ATOM 94 OG1 THR A 7 -5.506 10.204 -0.490 1.00 0.00 O ATOM 95 CG2 THR A 7 -4.104 12.171 -0.511 1.00 0.00 C ATOM 0 H THR A 7 -5.273 13.585 1.455 1.00 0.00 H new ATOM 0 HA THR A 7 -6.308 11.077 1.936 1.00 0.00 H new ATOM 0 HB THR A 7 -6.225 12.136 -0.276 1.00 0.00 H new ATOM 0 HG1 THR A 7 -5.512 10.239 -1.469 1.00 0.00 H new ATOM 0 HG21 THR A 7 -4.142 12.183 -1.600 1.00 0.00 H new ATOM 0 HG22 THR A 7 -4.022 13.193 -0.140 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.237 11.596 -0.185 1.00 0.00 H new ATOM 103 N SER A 8 -3.010 11.128 2.142 1.00 0.00 N ATOM 104 CA SER A 8 -1.847 10.348 2.574 1.00 0.00 C ATOM 105 C SER A 8 -2.117 9.625 3.894 1.00 0.00 C ATOM 106 O SER A 8 -1.862 8.425 4.013 1.00 0.00 O ATOM 107 CB SER A 8 -0.608 11.243 2.708 1.00 0.00 C ATOM 108 OG SER A 8 -0.758 12.185 3.755 1.00 0.00 O ATOM 0 H SER A 8 -2.805 12.102 1.918 1.00 0.00 H new ATOM 0 HA SER A 8 -1.657 9.597 1.807 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.270 10.625 2.897 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.433 11.767 1.768 1.00 0.00 H new ATOM 0 HG SER A 8 -1.216 12.982 3.415 1.00 0.00 H new ATOM 114 N ASP A 9 -2.640 10.358 4.877 1.00 0.00 N ATOM 115 CA ASP A 9 -2.949 9.777 6.183 1.00 0.00 C ATOM 116 C ASP A 9 -4.244 8.955 6.140 1.00 0.00 C ATOM 117 O ASP A 9 -4.402 8.011 6.916 1.00 0.00 O ATOM 118 CB ASP A 9 -3.014 10.865 7.267 1.00 0.00 C ATOM 119 CG ASP A 9 -4.100 11.897 7.030 1.00 0.00 C ATOM 120 OD1 ASP A 9 -5.287 11.568 7.225 1.00 0.00 O ATOM 121 OD2 ASP A 9 -3.761 13.037 6.646 1.00 0.00 O ATOM 0 H ASP A 9 -2.858 11.351 4.794 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.140 9.094 6.442 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.180 10.392 8.235 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.050 11.371 7.320 1.00 0.00 H new ATOM 126 N PHE A 10 -5.161 9.303 5.223 1.00 0.00 N ATOM 127 CA PHE A 10 -6.426 8.571 5.085 1.00 0.00 C ATOM 128 C PHE A 10 -6.168 7.091 4.814 1.00 0.00 C ATOM 129 O PHE A 10 -6.809 6.222 5.407 1.00 0.00 O ATOM 130 CB PHE A 10 -7.285 9.158 3.954 1.00 0.00 C ATOM 131 CG PHE A 10 -8.166 10.307 4.368 1.00 0.00 C ATOM 132 CD1 PHE A 10 -7.719 11.261 5.266 1.00 0.00 C ATOM 133 CD2 PHE A 10 -9.448 10.429 3.854 1.00 0.00 C ATOM 134 CE1 PHE A 10 -8.530 12.314 5.644 1.00 0.00 C ATOM 135 CE2 PHE A 10 -10.264 11.479 4.228 1.00 0.00 C ATOM 136 CZ PHE A 10 -9.804 12.423 5.125 1.00 0.00 C ATOM 0 H PHE A 10 -5.050 10.080 4.572 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.967 8.673 6.026 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.627 9.492 3.152 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -7.912 8.366 3.543 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.723 11.181 5.677 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -9.813 9.694 3.152 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -8.167 13.051 6.345 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -11.260 11.562 3.819 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.440 13.245 5.420 1.00 0.00 H new HETATM 146 C PH8 A 11 -3.457 5.100 4.033 1.00 0.00 C HETATM 147 N PH8 A 11 -5.224 6.817 3.914 1.00 0.00 N HETATM 148 O PH8 A 11 -2.702 4.419 3.337 1.00 0.00 O HETATM 149 CA PH8 A 11 -4.871 5.446 3.555 1.00 0.00 C HETATM 150 CB PH8 A 11 -4.983 5.256 2.039 1.00 0.00 C HETATM 151 CG PH8 A 11 -7.641 6.020 -0.638 1.00 0.00 C HETATM 152 CI PH8 A 11 -6.379 5.524 1.498 1.00 0.00 C HETATM 153 CJ PH8 A 11 -6.431 5.382 -0.015 1.00 0.00 C HETATM 154 CZ PH8 A 11 -9.880 7.201 -1.787 1.00 0.00 C HETATM 155 CD1 PH8 A 11 -7.682 7.388 -0.861 1.00 0.00 C HETATM 156 CD2 PH8 A 11 -8.737 5.253 -0.999 1.00 0.00 C HETATM 157 CE1 PH8 A 11 -8.793 7.978 -1.432 1.00 0.00 C HETATM 158 CE2 PH8 A 11 -9.851 5.838 -1.570 1.00 0.00 C HETATM 172 N NH2 A 12 -3.096 5.568 5.227 1.00 0.00 N TER 175 NH2 A 12