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= -0.0203 X(o=-0.02,f=-0.02) USER MOD Single : A 1 HIS N :NH3+ -170:sc= 0 (180deg=-0.0522) 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 5.884 21.631 6.248 1.00 0.00 N ATOM 2 CA HIS A 1 4.398 21.563 6.322 1.00 0.00 C ATOM 3 C HIS A 1 3.837 20.567 5.306 1.00 0.00 C ATOM 4 O HIS A 1 3.924 20.792 4.098 1.00 0.00 O ATOM 5 CB HIS A 1 3.832 22.962 6.053 1.00 0.00 C ATOM 6 CG HIS A 1 4.258 23.990 7.058 1.00 0.00 C ATOM 7 ND1 HIS A 1 3.874 23.955 8.382 1.00 0.00 N ATOM 8 CD2 HIS A 1 5.051 25.080 6.928 1.00 0.00 C ATOM 9 CE1 HIS A 1 4.412 24.978 9.021 1.00 0.00 C ATOM 10 NE2 HIS A 1 5.132 25.676 8.162 1.00 0.00 N ATOM 0 H1 HIS A 1 6.247 22.180 7.053 1.00 0.00 H new ATOM 0 H2 HIS A 1 6.278 20.669 6.279 1.00 0.00 H new ATOM 0 H3 HIS A 1 6.167 22.092 5.360 1.00 0.00 H new ATOM 0 HA HIS A 1 4.106 21.220 7.315 1.00 0.00 H new ATOM 0 HB2 HIS A 1 4.145 23.286 5.061 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.743 22.908 6.042 1.00 0.00 H new ATOM 0 HD2 HIS A 1 5.531 25.418 6.021 1.00 0.00 H new ATOM 0 HE1 HIS A 1 4.285 25.205 10.069 1.00 0.00 H new ATOM 0 HE2 HIS A 1 5.662 26.520 8.380 1.00 0.00 H new HETATM 21 C KCY A 2 1.204 18.732 4.610 1.00 0.00 C HETATM 22 N KCY A 2 3.256 19.470 5.817 1.00 0.00 N HETATM 23 O KCY A 2 0.442 17.828 4.248 1.00 0.00 O HETATM 24 CA KCY A 2 2.660 18.413 4.982 1.00 0.00 C HETATM 25 CB KCY A 2 3.494 18.166 3.716 1.00 0.00 C HETATM 26 SD KCY A 2 3.276 15.402 4.031 1.00 0.00 S HETATM 27 CG KCY A 2 3.126 16.886 2.980 1.00 0.00 C ATOM 34 N GLU A 3 0.819 20.012 4.703 1.00 0.00 N ATOM 35 CA GLU A 3 -0.544 20.431 4.384 1.00 0.00 C ATOM 36 C GLU A 3 -0.860 20.179 2.914 1.00 0.00 C ATOM 37 O GLU A 3 -0.497 20.970 2.041 1.00 0.00 O ATOM 38 CB GLU A 3 -0.744 21.914 4.722 1.00 0.00 C ATOM 39 CG GLU A 3 -0.514 22.244 6.190 1.00 0.00 C ATOM 40 CD GLU A 3 -0.697 23.720 6.496 1.00 0.00 C ATOM 41 OE1 GLU A 3 -1.822 24.232 6.311 1.00 0.00 O ATOM 42 OE2 GLU A 3 0.286 24.364 6.920 1.00 0.00 O ATOM 0 H GLU A 3 1.434 20.771 4.996 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.230 19.838 4.989 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.064 22.511 4.114 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.758 22.206 4.448 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.204 21.662 6.801 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.494 21.941 6.472 1.00 0.00 H new ATOM 49 N GLY A 4 -1.537 19.063 2.653 1.00 0.00 N ATOM 50 CA GLY A 4 -1.892 18.710 1.292 1.00 0.00 C ATOM 51 C GLY A 4 -2.176 17.229 1.126 1.00 0.00 C ATOM 52 O GLY A 4 -3.074 16.848 0.373 1.00 0.00 O ATOM 0 H GLY A 4 -1.845 18.398 3.362 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.771 19.280 0.991 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.081 18.997 0.623 1.00 0.00 H new HETATM 56 N HCS A 5 -1.405 16.389 1.823 1.00 0.00 N HETATM 57 CA HCS A 5 -1.579 14.937 1.735 1.00 0.00 C HETATM 58 CB HCS A 5 -0.215 14.236 1.799 1.00 0.00 C HETATM 59 CG HCS A 5 0.550 14.487 3.090 1.00 0.00 C HETATM 60 SD HCS A 5 2.291 13.965 2.990 1.00 0.00 S HETATM 61 C HCS A 5 -2.516 14.405 2.828 1.00 0.00 C HETATM 62 O HCS A 5 -2.262 13.355 3.422 1.00 0.00 O HETATM 0 HG3 HCS A 5 0.507 15.549 3.332 1.00 0.00 H new HETATM 0 HG2 HCS A 5 0.062 13.954 3.906 1.00 0.00 H new HETATM 0 HCA HCS A 5 -2.047 14.716 0.776 1.00 0.00 H new HETATM 0 HB3 HCS A 5 -0.364 13.163 1.680 1.00 0.00 H new HETATM 0 HB2 HCS A 5 0.393 14.569 0.958 1.00 0.00 H new HETATM 0 H HCS A 5 -0.470 16.786 1.912 1.00 0.00 H new ATOM 69 N PHE A 6 -3.609 15.130 3.074 1.00 0.00 N ATOM 70 CA PHE A 6 -4.594 14.732 4.081 1.00 0.00 C ATOM 71 C PHE A 6 -5.196 13.365 3.747 1.00 0.00 C ATOM 72 O PHE A 6 -5.351 12.516 4.627 1.00 0.00 O ATOM 73 CB PHE A 6 -5.701 15.789 4.183 1.00 0.00 C ATOM 74 CG PHE A 6 -6.772 15.469 5.190 1.00 0.00 C ATOM 75 CD1 PHE A 6 -6.448 14.939 6.431 1.00 0.00 C ATOM 76 CD2 PHE A 6 -8.106 15.700 4.894 1.00 0.00 C ATOM 77 CE1 PHE A 6 -7.433 14.647 7.353 1.00 0.00 C ATOM 78 CE2 PHE A 6 -9.095 15.410 5.813 1.00 0.00 C ATOM 79 CZ PHE A 6 -8.758 14.883 7.044 1.00 0.00 C ATOM 0 H PHE A 6 -3.834 15.998 2.588 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.088 14.654 5.043 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.250 16.747 4.442 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.164 15.909 3.203 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.413 14.753 6.678 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.375 16.112 3.933 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.168 14.234 8.315 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -10.131 15.595 5.569 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.530 14.656 7.764 1.00 0.00 H new ATOM 89 N THR A 7 -5.527 13.161 2.471 1.00 0.00 N ATOM 90 CA THR A 7 -6.106 11.898 2.013 1.00 0.00 C ATOM 91 C THR A 7 -5.155 10.723 2.257 1.00 0.00 C ATOM 92 O THR A 7 -5.603 9.603 2.511 1.00 0.00 O ATOM 93 CB THR A 7 -6.466 11.955 0.513 1.00 0.00 C ATOM 94 OG1 THR A 7 -7.380 13.032 0.272 1.00 0.00 O ATOM 95 CG2 THR A 7 -7.093 10.648 0.045 1.00 0.00 C ATOM 0 H THR A 7 -5.403 13.856 1.735 1.00 0.00 H new ATOM 0 HA THR A 7 -7.016 11.744 2.593 1.00 0.00 H new ATOM 0 HB THR A 7 -5.545 12.117 -0.047 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.603 13.064 -0.682 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.335 10.720 -1.015 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.390 9.830 0.202 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.004 10.457 0.613 1.00 0.00 H new ATOM 103 N SER A 8 -3.843 10.984 2.178 1.00 0.00 N ATOM 104 CA SER A 8 -2.831 9.945 2.388 1.00 0.00 C ATOM 105 C SER A 8 -3.079 9.183 3.691 1.00 0.00 C ATOM 106 O SER A 8 -2.933 7.961 3.736 1.00 0.00 O ATOM 107 CB SER A 8 -1.428 10.560 2.399 1.00 0.00 C ATOM 108 OG SER A 8 -0.431 9.559 2.511 1.00 0.00 O ATOM 0 H SER A 8 -3.460 11.906 1.970 1.00 0.00 H new ATOM 0 HA SER A 8 -2.904 9.238 1.562 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.272 11.132 1.485 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.341 11.259 3.231 1.00 0.00 H new ATOM 0 HG SER A 8 0.455 9.978 2.514 1.00 0.00 H new ATOM 114 N ASP A 9 -3.463 9.910 4.741 1.00 0.00 N ATOM 115 CA ASP A 9 -3.746 9.303 6.040 1.00 0.00 C ATOM 116 C ASP A 9 -4.875 8.276 5.930 1.00 0.00 C ATOM 117 O ASP A 9 -4.768 7.165 6.455 1.00 0.00 O ATOM 118 CB ASP A 9 -4.119 10.386 7.060 1.00 0.00 C ATOM 119 CG ASP A 9 -4.535 9.811 8.402 1.00 0.00 C ATOM 120 OD1 ASP A 9 -3.695 9.157 9.057 1.00 0.00 O ATOM 121 OD2 ASP A 9 -5.703 10.012 8.796 1.00 0.00 O ATOM 0 H ASP A 9 -3.585 10.922 4.716 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.846 8.789 6.378 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.268 11.052 7.203 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.933 10.990 6.660 1.00 0.00 H new ATOM 126 N PHE A 10 -5.951 8.655 5.237 1.00 0.00 N ATOM 127 CA PHE A 10 -7.103 7.773 5.049 1.00 0.00 C ATOM 128 C PHE A 10 -6.698 6.510 4.301 1.00 0.00 C ATOM 129 O PHE A 10 -7.059 5.400 4.690 1.00 0.00 O ATOM 130 CB PHE A 10 -8.213 8.497 4.279 1.00 0.00 C ATOM 131 CG PHE A 10 -8.727 9.736 4.963 1.00 0.00 C ATOM 132 CD1 PHE A 10 -8.643 9.878 6.341 1.00 0.00 C ATOM 133 CD2 PHE A 10 -9.303 10.756 4.223 1.00 0.00 C ATOM 134 CE1 PHE A 10 -9.122 11.013 6.964 1.00 0.00 C ATOM 135 CE2 PHE A 10 -9.785 11.892 4.842 1.00 0.00 C ATOM 136 CZ PHE A 10 -9.694 12.021 6.213 1.00 0.00 C ATOM 0 H PHE A 10 -6.048 9.570 4.796 1.00 0.00 H new ATOM 0 HA PHE A 10 -7.478 7.493 6.034 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.838 8.769 3.292 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -9.044 7.808 4.126 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -8.198 9.092 6.933 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -9.376 10.661 3.150 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -9.050 11.112 8.037 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -10.233 12.679 4.254 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.070 12.910 6.698 1.00 0.00 H new HETATM 146 C PH8 A 11 -4.056 5.150 2.835 1.00 0.00 C HETATM 147 N PH8 A 11 -5.940 6.692 3.227 1.00 0.00 N HETATM 148 O PH8 A 11 -3.237 4.772 1.996 1.00 0.00 O HETATM 149 CA PH8 A 11 -5.474 5.572 2.419 1.00 0.00 C HETATM 150 CB PH8 A 11 -5.520 5.957 0.934 1.00 0.00 C HETATM 151 CG PH8 A 11 -6.852 4.704 -2.008 1.00 0.00 C HETATM 152 CI PH8 A 11 -5.278 4.797 -0.022 1.00 0.00 C HETATM 153 CJ PH8 A 11 -5.541 5.204 -1.466 1.00 0.00 C HETATM 154 CZ PH8 A 11 -9.276 3.776 -3.006 1.00 0.00 C HETATM 155 CD1 PH8 A 11 -6.884 3.749 -3.013 1.00 0.00 C HETATM 156 CD2 PH8 A 11 -8.053 5.186 -1.510 1.00 0.00 C HETATM 157 CE1 PH8 A 11 -8.087 3.286 -3.511 1.00 0.00 C HETATM 158 CE2 PH8 A 11 -9.258 4.727 -2.005 1.00 0.00 C HETATM 172 N NH2 A 12 -3.764 5.205 4.135 1.00 0.00 N TER 175 NH2 A 12