USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 78 hydrogens (9 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 Set 1.1: A 5 THR OG1 : rot -61:sc= 1.28 USER MOD Set 1.2: A 7 THR OG1 : rot 84:sc= 0.622 USER MOD Single : A 1 HIS : no HE2:sc= 0.536 K(o=0.54,f=-4.1!) USER MOD Single : A 1 HIS N :NH3+ 164:sc= 0 (180deg=-0.269) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -25.177 6.130 22.556 1.00 0.00 N ATOM 2 CA HIS A 1 -25.650 6.085 21.148 1.00 0.00 C ATOM 3 C HIS A 1 -24.527 6.436 20.178 1.00 0.00 C ATOM 4 O HIS A 1 -24.426 7.571 19.713 1.00 0.00 O ATOM 5 CB HIS A 1 -26.814 7.067 20.989 1.00 0.00 C ATOM 6 CG HIS A 1 -26.588 8.386 21.662 1.00 0.00 C ATOM 7 ND1 HIS A 1 -25.587 9.260 21.291 1.00 0.00 N ATOM 8 CD2 HIS A 1 -27.241 8.981 22.689 1.00 0.00 C ATOM 9 CE1 HIS A 1 -25.634 10.333 22.061 1.00 0.00 C ATOM 10 NE2 HIS A 1 -26.629 10.188 22.916 1.00 0.00 N ATOM 0 H1 HIS A 1 -25.996 6.158 23.197 1.00 0.00 H new ATOM 0 H2 HIS A 1 -24.608 5.283 22.758 1.00 0.00 H new ATOM 0 H3 HIS A 1 -24.596 6.980 22.700 1.00 0.00 H new ATOM 0 HA HIS A 1 -25.981 5.073 20.915 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -26.991 7.237 19.927 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -27.718 6.613 21.394 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -24.915 9.103 20.540 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -28.086 8.580 23.229 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -24.971 11.184 22.001 1.00 0.00 H new HETATM 21 N AIB A 2 -23.685 5.452 19.876 1.00 0.00 N HETATM 22 CA AIB A 2 -22.562 5.655 18.958 1.00 0.00 C HETATM 23 C AIB A 2 -23.089 6.095 17.589 1.00 0.00 C HETATM 24 O AIB A 2 -22.399 6.788 16.843 1.00 0.00 O HETATM 25 CB1 AIB A 2 -21.774 4.367 18.818 1.00 0.00 C HETATM 26 CB2 AIB A 2 -21.626 6.710 19.514 1.00 0.00 C HETATM 0 H AIB A 2 -23.756 4.506 20.251 1.00 0.00 H new HETATM 0 HB11 AIB A 2 -20.940 4.523 18.134 1.00 0.00 H new HETATM 0 HB12 AIB A 2 -21.392 4.066 19.794 1.00 0.00 H new HETATM 0 HB13 AIB A 2 -22.423 3.584 18.426 1.00 0.00 H new HETATM 0 HB21 AIB A 2 -20.793 6.856 18.826 1.00 0.00 H new HETATM 0 HB22 AIB A 2 -22.166 7.649 19.634 1.00 0.00 H new HETATM 0 HB23 AIB A 2 -21.245 6.384 20.482 1.00 0.00 H new ATOM 34 N GLU A 3 -24.314 5.687 17.268 1.00 0.00 N ATOM 35 CA GLU A 3 -24.928 6.040 15.992 1.00 0.00 C ATOM 36 C GLU A 3 -24.916 7.552 15.779 1.00 0.00 C ATOM 37 O GLU A 3 -24.873 8.028 14.645 1.00 0.00 O ATOM 38 CB GLU A 3 -26.363 5.512 15.929 1.00 0.00 C ATOM 39 CG GLU A 3 -26.688 4.790 14.631 1.00 0.00 C ATOM 40 CD GLU A 3 -28.139 4.359 14.550 1.00 0.00 C ATOM 41 OE1 GLU A 3 -28.451 3.240 15.008 1.00 0.00 O ATOM 42 OE2 GLU A 3 -28.962 5.139 14.028 1.00 0.00 O ATOM 0 H GLU A 3 -24.900 5.112 17.873 1.00 0.00 H new ATOM 0 HA GLU A 3 -24.344 5.577 15.196 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -26.528 4.832 16.765 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -27.054 6.346 16.055 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -26.460 5.444 13.789 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -26.047 3.914 14.537 1.00 0.00 H new ATOM 49 N GLY A 4 -24.952 8.301 16.877 1.00 0.00 N ATOM 50 CA GLY A 4 -24.942 9.749 16.787 1.00 0.00 C ATOM 51 C GLY A 4 -23.632 10.287 16.247 1.00 0.00 C ATOM 52 O GLY A 4 -23.596 11.358 15.641 1.00 0.00 O ATOM 0 H GLY A 4 -24.988 7.931 17.827 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -25.758 10.076 16.143 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -25.126 10.173 17.774 1.00 0.00 H new ATOM 56 N THR A 5 -22.552 9.543 16.468 1.00 0.00 N ATOM 57 CA THR A 5 -21.230 9.949 16.001 1.00 0.00 C ATOM 58 C THR A 5 -20.862 11.334 16.522 1.00 0.00 C ATOM 59 O THR A 5 -21.581 11.912 17.337 1.00 0.00 O ATOM 60 CB THR A 5 -21.152 9.954 14.462 1.00 0.00 C ATOM 61 OG1 THR A 5 -21.819 11.109 13.939 1.00 0.00 O ATOM 62 CG2 THR A 5 -21.780 8.695 13.883 1.00 0.00 C ATOM 0 H THR A 5 -22.567 8.654 16.968 1.00 0.00 H new ATOM 0 HA THR A 5 -20.521 9.218 16.390 1.00 0.00 H new ATOM 0 HB THR A 5 -20.101 9.982 14.176 1.00 0.00 H new ATOM 0 HG1 THR A 5 -22.762 11.090 14.203 1.00 0.00 H new ATOM 0 HG21 THR A 5 -21.713 8.722 12.795 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.251 7.819 14.258 1.00 0.00 H new ATOM 0 HG23 THR A 5 -22.827 8.641 14.180 1.00 0.00 H new ATOM 70 N PHE A 6 -19.737 11.861 16.048 1.00 0.00 N ATOM 71 CA PHE A 6 -19.271 13.179 16.467 1.00 0.00 C ATOM 72 C PHE A 6 -20.332 14.245 16.206 1.00 0.00 C ATOM 73 O PHE A 6 -20.461 15.205 16.966 1.00 0.00 O ATOM 74 CB PHE A 6 -17.976 13.540 15.732 1.00 0.00 C ATOM 75 CG PHE A 6 -17.464 14.917 16.051 1.00 0.00 C ATOM 76 CD1 PHE A 6 -17.470 15.389 17.354 1.00 0.00 C ATOM 77 CD2 PHE A 6 -16.978 15.739 15.046 1.00 0.00 C ATOM 78 CE1 PHE A 6 -17.001 16.655 17.649 1.00 0.00 C ATOM 79 CE2 PHE A 6 -16.509 17.006 15.336 1.00 0.00 C ATOM 80 CZ PHE A 6 -16.520 17.464 16.638 1.00 0.00 C ATOM 0 H PHE A 6 -19.131 11.395 15.373 1.00 0.00 H new ATOM 0 HA PHE A 6 -19.078 13.144 17.539 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -17.209 12.809 15.986 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -18.145 13.465 14.658 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -17.845 14.760 18.148 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -16.966 15.385 14.026 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -17.011 17.011 18.668 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -16.134 17.638 14.544 1.00 0.00 H new ATOM 0 HZ PHE A 6 -16.153 18.454 16.866 1.00 0.00 H new ATOM 90 N THR A 7 -21.087 14.071 15.127 1.00 0.00 N ATOM 91 CA THR A 7 -22.134 15.021 14.765 1.00 0.00 C ATOM 92 C THR A 7 -23.163 15.163 15.882 1.00 0.00 C ATOM 93 O THR A 7 -23.376 16.256 16.407 1.00 0.00 O ATOM 94 CB THR A 7 -22.852 14.597 13.470 1.00 0.00 C ATOM 95 OG1 THR A 7 -21.995 13.757 12.687 1.00 0.00 O ATOM 96 CG2 THR A 7 -23.257 15.815 12.654 1.00 0.00 C ATOM 0 H THR A 7 -20.994 13.282 14.488 1.00 0.00 H new ATOM 0 HA THR A 7 -21.646 15.982 14.604 1.00 0.00 H new ATOM 0 HB THR A 7 -23.751 14.045 13.743 1.00 0.00 H new ATOM 0 HG1 THR A 7 -22.058 12.834 13.010 1.00 0.00 H new ATOM 0 HG21 THR A 7 -23.762 15.492 11.744 1.00 0.00 H new ATOM 0 HG22 THR A 7 -23.931 16.439 13.241 1.00 0.00 H new ATOM 0 HG23 THR A 7 -22.368 16.389 12.391 1.00 0.00 H new ATOM 104 N SER A 8 -23.800 14.053 16.239 1.00 0.00 N ATOM 105 CA SER A 8 -24.808 14.057 17.293 1.00 0.00 C ATOM 106 C SER A 8 -24.157 14.113 18.672 1.00 0.00 C ATOM 107 O SER A 8 -24.734 14.648 19.620 1.00 0.00 O ATOM 108 CB SER A 8 -25.696 12.816 17.182 1.00 0.00 C ATOM 109 OG SER A 8 -27.066 13.157 17.302 1.00 0.00 O ATOM 0 H SER A 8 -23.636 13.140 15.815 1.00 0.00 H new ATOM 0 HA SER A 8 -25.424 14.948 17.169 1.00 0.00 H new ATOM 0 HB2 SER A 8 -25.523 12.325 16.224 1.00 0.00 H new ATOM 0 HB3 SER A 8 -25.426 12.101 17.960 1.00 0.00 H new ATOM 0 HG SER A 8 -27.613 12.347 17.226 1.00 0.00 H new ATOM 115 N ASP A 9 -22.954 13.558 18.778 1.00 0.00 N ATOM 116 CA ASP A 9 -22.226 13.546 20.042 1.00 0.00 C ATOM 117 C ASP A 9 -21.947 14.966 20.525 1.00 0.00 C ATOM 118 O ASP A 9 -21.813 15.207 21.724 1.00 0.00 O ATOM 119 CB ASP A 9 -20.911 12.779 19.890 1.00 0.00 C ATOM 120 CG ASP A 9 -21.106 11.277 19.964 1.00 0.00 C ATOM 121 OD1 ASP A 9 -22.151 10.839 20.490 1.00 0.00 O ATOM 122 OD2 ASP A 9 -20.214 10.539 19.496 1.00 0.00 O ATOM 0 H ASP A 9 -22.463 13.111 18.004 1.00 0.00 H new ATOM 0 HA ASP A 9 -22.847 13.045 20.785 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -20.452 13.036 18.936 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -20.219 13.092 20.672 1.00 0.00 H new ATOM 127 N PHE A 10 -21.859 15.902 19.583 1.00 0.00 N ATOM 128 CA PHE A 10 -21.596 17.300 19.910 1.00 0.00 C ATOM 129 C PHE A 10 -20.222 17.460 20.556 1.00 0.00 C ATOM 130 O PHE A 10 -19.261 17.862 19.900 1.00 0.00 O ATOM 131 CB PHE A 10 -22.682 17.843 20.842 1.00 0.00 C ATOM 132 CG PHE A 10 -23.911 18.315 20.119 1.00 0.00 C ATOM 133 CD1 PHE A 10 -24.466 17.557 19.100 1.00 0.00 C ATOM 134 CD2 PHE A 10 -24.511 19.517 20.458 1.00 0.00 C ATOM 135 CE1 PHE A 10 -25.596 17.989 18.433 1.00 0.00 C ATOM 136 CE2 PHE A 10 -25.642 19.954 19.795 1.00 0.00 C ATOM 137 CZ PHE A 10 -26.185 19.189 18.781 1.00 0.00 C ATOM 0 H PHE A 10 -21.966 15.717 18.586 1.00 0.00 H new ATOM 0 HA PHE A 10 -21.608 17.872 18.982 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -22.964 17.064 21.551 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -22.272 18.669 21.422 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -24.010 16.618 18.824 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -24.090 20.119 21.249 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -26.018 17.389 17.640 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -26.101 20.892 20.069 1.00 0.00 H new ATOM 0 HZ PHE A 10 -27.069 19.529 18.261 1.00 0.00 H new ATOM 147 N PHE A 11 -20.135 17.144 21.844 1.00 0.00 N ATOM 148 CA PHE A 11 -18.878 17.253 22.575 1.00 0.00 C ATOM 149 C PHE A 11 -18.800 16.205 23.680 1.00 0.00 C ATOM 150 O PHE A 11 -19.773 15.502 23.954 1.00 0.00 O ATOM 151 CB PHE A 11 -18.731 18.653 23.173 1.00 0.00 C ATOM 152 CG PHE A 11 -19.797 18.993 24.175 1.00 0.00 C ATOM 153 CD1 PHE A 11 -20.982 19.589 23.771 1.00 0.00 C ATOM 154 CD2 PHE A 11 -19.614 18.717 25.520 1.00 0.00 C ATOM 155 CE1 PHE A 11 -21.964 19.903 24.692 1.00 0.00 C ATOM 156 CE2 PHE A 11 -20.593 19.029 26.445 1.00 0.00 C ATOM 157 CZ PHE A 11 -21.769 19.622 26.030 1.00 0.00 C ATOM 0 H PHE A 11 -20.920 16.810 22.403 1.00 0.00 H new ATOM 0 HA PHE A 11 -18.062 17.078 21.874 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -17.755 18.734 23.651 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -18.753 19.387 22.368 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -21.139 19.810 22.726 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -18.696 18.253 25.850 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -22.883 20.368 24.365 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -20.438 18.809 27.491 1.00 0.00 H new ATOM 0 HZ PHE A 11 -22.535 19.866 26.751 1.00 0.00 H new HETATM 167 N NH2 A 12 -17.639 16.100 24.316 1.00 0.00 N TER 170 NH2 A 12