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= -0.27 X(o=-0.27,f=0.0028) USER MOD Single : A 1 HIS N :NH3+ -111:sc= 0.00049 (180deg=-0.274) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -98:sc= 1.31 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 4.430 18.403 8.118 1.00 0.00 N ATOM 2 CA HIS A 1 3.067 17.868 7.835 1.00 0.00 C ATOM 3 C HIS A 1 2.684 18.070 6.368 1.00 0.00 C ATOM 4 O HIS A 1 2.979 19.114 5.783 1.00 0.00 O ATOM 5 CB HIS A 1 2.057 18.570 8.752 1.00 0.00 C ATOM 6 CG HIS A 1 2.191 18.209 10.203 1.00 0.00 C ATOM 7 ND1 HIS A 1 1.381 18.741 11.185 1.00 0.00 N ATOM 8 CD2 HIS A 1 3.037 17.360 10.838 1.00 0.00 C ATOM 9 CE1 HIS A 1 1.721 18.235 12.357 1.00 0.00 C ATOM 10 NE2 HIS A 1 2.723 17.396 12.173 1.00 0.00 N ATOM 0 H1 HIS A 1 5.079 17.614 8.313 1.00 0.00 H new ATOM 0 H2 HIS A 1 4.771 18.937 7.293 1.00 0.00 H new ATOM 0 H3 HIS A 1 4.391 19.032 8.946 1.00 0.00 H new ATOM 0 HA HIS A 1 3.061 16.795 8.029 1.00 0.00 H new ATOM 0 HB2 HIS A 1 2.174 19.648 8.645 1.00 0.00 H new ATOM 0 HB3 HIS A 1 1.049 18.324 8.419 1.00 0.00 H new ATOM 0 HD2 HIS A 1 3.813 16.766 10.378 1.00 0.00 H new ATOM 0 HE1 HIS A 1 1.258 18.468 13.304 1.00 0.00 H new ATOM 0 HE2 HIS A 1 3.189 16.861 12.905 1.00 0.00 H new HETATM 21 C KCY A 2 0.407 18.036 4.166 1.00 0.00 C HETATM 22 N KCY A 2 2.027 17.057 5.786 1.00 0.00 N HETATM 23 O KCY A 2 -0.619 17.634 3.611 1.00 0.00 O HETATM 24 CA KCY A 2 1.590 17.083 4.382 1.00 0.00 C HETATM 25 CB KCY A 2 2.753 17.466 3.456 1.00 0.00 C HETATM 26 SD KCY A 2 2.143 15.566 1.498 1.00 0.00 S HETATM 27 CG KCY A 2 2.439 17.301 1.976 1.00 0.00 C ATOM 34 N GLU A 3 0.553 19.293 4.599 1.00 0.00 N ATOM 35 CA GLU A 3 -0.505 20.294 4.443 1.00 0.00 C ATOM 36 C GLU A 3 -0.770 20.565 2.962 1.00 0.00 C ATOM 37 O GLU A 3 -0.029 21.305 2.311 1.00 0.00 O ATOM 38 CB GLU A 3 -0.122 21.594 5.162 1.00 0.00 C ATOM 39 CG GLU A 3 -1.197 22.672 5.112 1.00 0.00 C ATOM 40 CD GLU A 3 -0.756 23.966 5.772 1.00 0.00 C ATOM 41 OE1 GLU A 3 -0.444 23.942 6.982 1.00 0.00 O ATOM 42 OE2 GLU A 3 -0.722 25.004 5.077 1.00 0.00 O ATOM 0 H GLU A 3 1.394 19.640 5.060 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.418 19.904 4.893 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.102 21.368 6.204 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.792 21.987 4.717 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.460 22.870 4.073 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.097 22.305 5.605 1.00 0.00 H new ATOM 49 N GLY A 4 -1.828 19.946 2.440 1.00 0.00 N ATOM 50 CA GLY A 4 -2.182 20.108 1.040 1.00 0.00 C ATOM 51 C GLY A 4 -2.816 18.855 0.467 1.00 0.00 C ATOM 52 O GLY A 4 -3.774 18.929 -0.305 1.00 0.00 O ATOM 0 H GLY A 4 -2.449 19.332 2.966 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.873 20.945 0.935 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.289 20.358 0.467 1.00 0.00 H new HETATM 56 N HCS A 5 -2.276 17.700 0.858 1.00 0.00 N HETATM 57 CA HCS A 5 -2.780 16.406 0.400 1.00 0.00 C HETATM 58 CB HCS A 5 -1.791 15.750 -0.579 1.00 0.00 C HETATM 59 CG HCS A 5 -0.319 15.951 -0.229 1.00 0.00 C HETATM 60 SD HCS A 5 0.120 15.406 1.454 1.00 0.00 S HETATM 61 C HCS A 5 -3.069 15.489 1.590 1.00 0.00 C HETATM 62 O HCS A 5 -2.549 14.378 1.680 1.00 0.00 O HETATM 0 HG3 HCS A 5 0.293 15.407 -0.948 1.00 0.00 H new HETATM 0 HG2 HCS A 5 -0.071 17.007 -0.335 1.00 0.00 H new HETATM 0 HCA HCS A 5 -3.716 16.571 -0.133 1.00 0.00 H new HETATM 0 HB3 HCS A 5 -1.998 14.681 -0.621 1.00 0.00 H new HETATM 0 HB2 HCS A 5 -1.971 16.149 -1.577 1.00 0.00 H new ATOM 69 N PHE A 6 -3.907 15.982 2.505 1.00 0.00 N ATOM 70 CA PHE A 6 -4.284 15.238 3.714 1.00 0.00 C ATOM 71 C PHE A 6 -4.801 13.836 3.378 1.00 0.00 C ATOM 72 O PHE A 6 -4.539 12.883 4.113 1.00 0.00 O ATOM 73 CB PHE A 6 -5.352 15.997 4.518 1.00 0.00 C ATOM 74 CG PHE A 6 -5.058 17.462 4.724 1.00 0.00 C ATOM 75 CD1 PHE A 6 -5.443 18.399 3.774 1.00 0.00 C ATOM 76 CD2 PHE A 6 -4.397 17.902 5.860 1.00 0.00 C ATOM 77 CE1 PHE A 6 -5.174 19.741 3.953 1.00 0.00 C ATOM 78 CE2 PHE A 6 -4.126 19.246 6.044 1.00 0.00 C ATOM 79 CZ PHE A 6 -4.515 20.166 5.090 1.00 0.00 C ATOM 0 H PHE A 6 -4.342 16.902 2.432 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.382 15.139 4.318 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.310 15.900 4.007 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.461 15.521 5.492 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.960 18.073 2.883 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.090 17.188 6.610 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.478 20.458 3.205 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.610 19.576 6.934 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.304 21.216 5.233 1.00 0.00 H new ATOM 89 N THR A 7 -5.546 13.723 2.273 1.00 0.00 N ATOM 90 CA THR A 7 -6.112 12.441 1.842 1.00 0.00 C ATOM 91 C THR A 7 -5.054 11.332 1.757 1.00 0.00 C ATOM 92 O THR A 7 -5.359 10.164 1.999 1.00 0.00 O ATOM 93 CB THR A 7 -6.837 12.565 0.480 1.00 0.00 C ATOM 94 OG1 THR A 7 -7.434 11.311 0.127 1.00 0.00 O ATOM 95 CG2 THR A 7 -5.883 13.002 -0.627 1.00 0.00 C ATOM 0 H THR A 7 -5.771 14.506 1.660 1.00 0.00 H new ATOM 0 HA THR A 7 -6.837 12.164 2.608 1.00 0.00 H new ATOM 0 HB THR A 7 -7.609 13.327 0.585 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.892 11.398 -0.735 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.428 13.078 -1.568 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.455 13.972 -0.376 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.084 12.268 -0.729 1.00 0.00 H new ATOM 103 N SER A 8 -3.821 11.697 1.401 1.00 0.00 N ATOM 104 CA SER A 8 -2.733 10.724 1.273 1.00 0.00 C ATOM 105 C SER A 8 -2.571 9.863 2.531 1.00 0.00 C ATOM 106 O SER A 8 -2.304 8.664 2.431 1.00 0.00 O ATOM 107 CB SER A 8 -1.412 11.432 0.957 1.00 0.00 C ATOM 108 OG SER A 8 -0.984 12.243 2.040 1.00 0.00 O ATOM 0 H SER A 8 -3.550 12.659 1.196 1.00 0.00 H new ATOM 0 HA SER A 8 -2.998 10.061 0.449 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.646 10.690 0.731 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.532 12.048 0.066 1.00 0.00 H new ATOM 0 HG SER A 8 -1.242 13.174 1.874 1.00 0.00 H new ATOM 114 N ASP A 9 -2.715 10.474 3.713 1.00 0.00 N ATOM 115 CA ASP A 9 -2.561 9.739 4.975 1.00 0.00 C ATOM 116 C ASP A 9 -3.863 9.041 5.416 1.00 0.00 C ATOM 117 O ASP A 9 -4.084 8.829 6.611 1.00 0.00 O ATOM 118 CB ASP A 9 -2.069 10.683 6.081 1.00 0.00 C ATOM 119 CG ASP A 9 -1.673 9.945 7.350 1.00 0.00 C ATOM 120 OD1 ASP A 9 -0.724 9.134 7.295 1.00 0.00 O ATOM 121 OD2 ASP A 9 -2.317 10.174 8.396 1.00 0.00 O ATOM 0 H ASP A 9 -2.935 11.464 3.823 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.820 8.958 4.802 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -1.214 11.251 5.714 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.854 11.403 6.314 1.00 0.00 H new ATOM 126 N PHE A 10 -4.710 8.653 4.458 1.00 0.00 N ATOM 127 CA PHE A 10 -5.957 7.956 4.782 1.00 0.00 C ATOM 128 C PHE A 10 -5.659 6.597 5.403 1.00 0.00 C ATOM 129 O PHE A 10 -6.397 6.119 6.263 1.00 0.00 O ATOM 130 CB PHE A 10 -6.840 7.794 3.539 1.00 0.00 C ATOM 131 CG PHE A 10 -7.895 8.861 3.401 1.00 0.00 C ATOM 132 CD1 PHE A 10 -7.641 10.173 3.775 1.00 0.00 C ATOM 133 CD2 PHE A 10 -9.148 8.545 2.902 1.00 0.00 C ATOM 134 CE1 PHE A 10 -8.616 11.145 3.652 1.00 0.00 C ATOM 135 CE2 PHE A 10 -10.126 9.513 2.778 1.00 0.00 C ATOM 136 CZ PHE A 10 -9.859 10.815 3.152 1.00 0.00 C ATOM 0 H PHE A 10 -4.557 8.808 3.462 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.503 8.561 5.506 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.208 7.804 2.651 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -7.325 6.818 3.574 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.670 10.438 4.167 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -9.363 7.529 2.606 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -8.405 12.162 3.947 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -11.099 9.251 2.389 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.621 11.574 3.053 1.00 0.00 H new HETATM 146 C PH8 A 11 -3.887 4.739 6.989 1.00 0.00 C HETATM 147 N PH8 A 11 -4.562 5.986 4.964 1.00 0.00 N HETATM 148 O PH8 A 11 -4.139 3.769 7.706 1.00 0.00 O HETATM 149 CA PH8 A 11 -4.146 4.683 5.478 1.00 0.00 C HETATM 150 CB PH8 A 11 -2.885 4.209 4.748 1.00 0.00 C HETATM 151 CG PH8 A 11 -0.759 0.997 4.560 1.00 0.00 C HETATM 152 CI PH8 A 11 -2.404 2.832 5.176 1.00 0.00 C HETATM 153 CJ PH8 A 11 -1.104 2.459 4.477 1.00 0.00 C HETATM 154 CZ PH8 A 11 -0.118 -1.705 4.707 1.00 0.00 C HETATM 155 CD1 PH8 A 11 -0.453 0.278 3.413 1.00 0.00 C HETATM 156 CD2 PH8 A 11 -0.738 0.340 5.781 1.00 0.00 C HETATM 157 CE1 PH8 A 11 -0.134 -1.064 3.484 1.00 0.00 C HETATM 158 CE2 PH8 A 11 -0.420 -1.002 5.857 1.00 0.00 C HETATM 172 N NH2 A 12 -3.380 5.872 7.476 1.00 0.00 N TER 175 NH2 A 12