USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=4 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 Single : A 1 HIS : no HD1:sc=-0.00748 X(o=-0.0075,f=-0.086) USER MOD Single : A 1 HIS N :NH3+ 176:sc= 0 (180deg=-0.0108) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0124 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 -23.526 7.820 21.139 1.00 0.00 N ATOM 2 CA HIS A 1 -24.662 6.866 21.056 1.00 0.00 C ATOM 3 C HIS A 1 -24.596 6.043 19.774 1.00 0.00 C ATOM 4 O HIS A 1 -25.594 5.882 19.073 1.00 0.00 O ATOM 5 CB HIS A 1 -25.969 7.660 21.110 1.00 0.00 C ATOM 6 CG HIS A 1 -27.151 6.842 21.526 1.00 0.00 C ATOM 7 ND1 HIS A 1 -27.226 6.187 22.738 1.00 0.00 N ATOM 8 CD2 HIS A 1 -28.313 6.573 20.884 1.00 0.00 C ATOM 9 CE1 HIS A 1 -28.381 5.551 22.822 1.00 0.00 C ATOM 10 NE2 HIS A 1 -29.059 5.770 21.711 1.00 0.00 N ATOM 0 H1 HIS A 1 -23.632 8.413 21.986 1.00 0.00 H new ATOM 0 H2 HIS A 1 -22.632 7.291 21.196 1.00 0.00 H new ATOM 0 H3 HIS A 1 -23.517 8.424 20.292 1.00 0.00 H new ATOM 0 HA HIS A 1 -24.610 6.171 21.894 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -25.851 8.491 21.805 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -26.163 8.091 20.128 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -28.599 6.925 19.904 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -28.714 4.953 23.658 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -29.987 5.402 21.501 1.00 0.00 H new HETATM 21 N AIB A 2 -23.409 5.524 19.480 1.00 0.00 N HETATM 22 CA AIB A 2 -23.196 4.709 18.280 1.00 0.00 C HETATM 23 C AIB A 2 -23.614 5.504 17.035 1.00 0.00 C HETATM 24 O AIB A 2 -22.799 6.211 16.441 1.00 0.00 O HETATM 25 CB1 AIB A 2 -23.994 3.421 18.383 1.00 0.00 C HETATM 26 CB2 AIB A 2 -21.732 4.332 18.176 1.00 0.00 C HETATM 0 H AIB A 2 -22.576 5.651 20.054 1.00 0.00 H new HETATM 0 HB11 AIB A 2 -23.832 2.820 17.488 1.00 0.00 H new HETATM 0 HB12 AIB A 2 -23.670 2.861 19.260 1.00 0.00 H new HETATM 0 HB13 AIB A 2 -25.054 3.656 18.474 1.00 0.00 H new HETATM 0 HB21 AIB A 2 -21.575 3.726 17.284 1.00 0.00 H new HETATM 0 HB22 AIB A 2 -21.127 5.236 18.112 1.00 0.00 H new HETATM 0 HB23 AIB A 2 -21.440 3.762 19.058 1.00 0.00 H new ATOM 34 N GLU A 3 -24.883 5.387 16.645 1.00 0.00 N ATOM 35 CA GLU A 3 -25.391 6.095 15.475 1.00 0.00 C ATOM 36 C GLU A 3 -25.200 7.601 15.622 1.00 0.00 C ATOM 37 O GLU A 3 -25.014 8.312 14.635 1.00 0.00 O ATOM 38 CB GLU A 3 -26.872 5.771 15.260 1.00 0.00 C ATOM 39 CG GLU A 3 -27.189 5.280 13.857 1.00 0.00 C ATOM 40 CD GLU A 3 -26.713 6.239 12.783 1.00 0.00 C ATOM 41 OE1 GLU A 3 -26.736 7.463 13.028 1.00 0.00 O ATOM 42 OE2 GLU A 3 -26.316 5.765 11.698 1.00 0.00 O ATOM 0 H GLU A 3 -25.575 4.809 17.122 1.00 0.00 H new ATOM 0 HA GLU A 3 -24.825 5.762 14.605 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -27.178 5.011 15.980 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -27.464 6.662 15.467 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -26.723 4.307 13.703 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -28.265 5.137 13.760 1.00 0.00 H new ATOM 49 N GLY A 4 -25.246 8.080 16.860 1.00 0.00 N ATOM 50 CA GLY A 4 -25.074 9.498 17.111 1.00 0.00 C ATOM 51 C GLY A 4 -23.691 9.988 16.731 1.00 0.00 C ATOM 52 O GLY A 4 -23.539 11.088 16.200 1.00 0.00 O ATOM 0 H GLY A 4 -25.399 7.512 17.693 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -25.822 10.057 16.549 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -25.251 9.701 18.167 1.00 0.00 H new ATOM 56 N THR A 5 -22.678 9.168 17.001 1.00 0.00 N ATOM 57 CA THR A 5 -21.297 9.522 16.683 1.00 0.00 C ATOM 58 C THR A 5 -20.960 10.933 17.159 1.00 0.00 C ATOM 59 O THR A 5 -21.739 11.560 17.876 1.00 0.00 O ATOM 60 CB THR A 5 -21.027 9.422 15.169 1.00 0.00 C ATOM 61 OG1 THR A 5 -22.051 8.645 14.539 1.00 0.00 O ATOM 62 CG2 THR A 5 -19.669 8.791 14.902 1.00 0.00 C ATOM 0 H THR A 5 -22.788 8.254 17.439 1.00 0.00 H new ATOM 0 HA THR A 5 -20.661 8.808 17.207 1.00 0.00 H new ATOM 0 HB THR A 5 -21.030 10.430 14.755 1.00 0.00 H new ATOM 0 HG1 THR A 5 -21.873 8.588 13.577 1.00 0.00 H new ATOM 0 HG21 THR A 5 -19.501 8.731 13.827 1.00 0.00 H new ATOM 0 HG22 THR A 5 -18.889 9.400 15.358 1.00 0.00 H new ATOM 0 HG23 THR A 5 -19.643 7.789 15.330 1.00 0.00 H new ATOM 70 N PHE A 6 -19.794 11.426 16.752 1.00 0.00 N ATOM 71 CA PHE A 6 -19.351 12.762 17.132 1.00 0.00 C ATOM 72 C PHE A 6 -20.370 13.817 16.706 1.00 0.00 C ATOM 73 O PHE A 6 -20.597 14.797 17.415 1.00 0.00 O ATOM 74 CB PHE A 6 -17.985 13.062 16.505 1.00 0.00 C ATOM 75 CG PHE A 6 -17.530 14.483 16.690 1.00 0.00 C ATOM 76 CD1 PHE A 6 -17.692 15.124 17.908 1.00 0.00 C ATOM 77 CD2 PHE A 6 -16.943 15.177 15.644 1.00 0.00 C ATOM 78 CE1 PHE A 6 -17.276 16.431 18.079 1.00 0.00 C ATOM 79 CE2 PHE A 6 -16.526 16.484 15.809 1.00 0.00 C ATOM 80 CZ PHE A 6 -16.692 17.111 17.028 1.00 0.00 C ATOM 0 H PHE A 6 -19.138 10.919 16.158 1.00 0.00 H new ATOM 0 HA PHE A 6 -19.260 12.796 18.218 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -17.242 12.393 16.939 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -18.029 12.841 15.439 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -18.148 14.597 18.733 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -16.810 14.691 14.689 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -17.407 16.920 19.033 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -16.071 17.014 14.986 1.00 0.00 H new ATOM 0 HZ PHE A 6 -16.366 18.132 17.160 1.00 0.00 H new ATOM 90 N THR A 7 -20.978 13.610 15.542 1.00 0.00 N ATOM 91 CA THR A 7 -21.970 14.543 15.019 1.00 0.00 C ATOM 92 C THR A 7 -23.104 14.763 16.015 1.00 0.00 C ATOM 93 O THR A 7 -23.570 15.887 16.201 1.00 0.00 O ATOM 94 CB THR A 7 -22.562 14.047 13.686 1.00 0.00 C ATOM 95 OG1 THR A 7 -23.582 14.948 13.237 1.00 0.00 O ATOM 96 CG2 THR A 7 -23.146 12.650 13.837 1.00 0.00 C ATOM 0 H THR A 7 -20.801 12.804 14.943 1.00 0.00 H new ATOM 0 HA THR A 7 -21.453 15.487 14.850 1.00 0.00 H new ATOM 0 HB THR A 7 -21.759 14.010 12.950 1.00 0.00 H new ATOM 0 HG1 THR A 7 -23.952 14.626 12.388 1.00 0.00 H new ATOM 0 HG21 THR A 7 -23.558 12.323 12.882 1.00 0.00 H new ATOM 0 HG22 THR A 7 -22.362 11.960 14.150 1.00 0.00 H new ATOM 0 HG23 THR A 7 -23.937 12.665 14.587 1.00 0.00 H new ATOM 104 N SER A 8 -23.542 13.684 16.656 1.00 0.00 N ATOM 105 CA SER A 8 -24.620 13.764 17.635 1.00 0.00 C ATOM 106 C SER A 8 -24.074 14.108 19.017 1.00 0.00 C ATOM 107 O SER A 8 -24.768 14.710 19.837 1.00 0.00 O ATOM 108 CB SER A 8 -25.388 12.442 17.691 1.00 0.00 C ATOM 109 OG SER A 8 -26.672 12.622 18.261 1.00 0.00 O ATOM 0 H SER A 8 -23.168 12.746 16.515 1.00 0.00 H new ATOM 0 HA SER A 8 -25.301 14.557 17.325 1.00 0.00 H new ATOM 0 HB2 SER A 8 -25.487 12.033 16.686 1.00 0.00 H new ATOM 0 HB3 SER A 8 -24.825 11.715 18.277 1.00 0.00 H new ATOM 0 HG SER A 8 -27.143 11.763 18.284 1.00 0.00 H new ATOM 115 N ASP A 9 -22.826 13.724 19.270 1.00 0.00 N ATOM 116 CA ASP A 9 -22.187 13.995 20.553 1.00 0.00 C ATOM 117 C ASP A 9 -22.164 15.492 20.843 1.00 0.00 C ATOM 118 O ASP A 9 -22.250 15.913 21.997 1.00 0.00 O ATOM 119 CB ASP A 9 -20.763 13.439 20.565 1.00 0.00 C ATOM 120 CG ASP A 9 -20.733 11.930 20.716 1.00 0.00 C ATOM 121 OD1 ASP A 9 -21.442 11.408 21.603 1.00 0.00 O ATOM 122 OD2 ASP A 9 -20.002 11.271 19.948 1.00 0.00 O ATOM 0 H ASP A 9 -22.238 13.224 18.603 1.00 0.00 H new ATOM 0 HA ASP A 9 -22.768 13.501 21.332 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -20.259 13.719 19.640 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -20.205 13.895 21.383 1.00 0.00 H new ATOM 127 N PHE A 10 -22.050 16.293 19.787 1.00 0.00 N ATOM 128 CA PHE A 10 -22.018 17.744 19.928 1.00 0.00 C ATOM 129 C PHE A 10 -20.797 18.189 20.729 1.00 0.00 C ATOM 130 O PHE A 10 -20.836 19.204 21.425 1.00 0.00 O ATOM 131 CB PHE A 10 -23.299 18.238 20.605 1.00 0.00 C ATOM 132 CG PHE A 10 -24.289 18.845 19.651 1.00 0.00 C ATOM 133 CD1 PHE A 10 -23.976 19.997 18.948 1.00 0.00 C ATOM 134 CD2 PHE A 10 -25.532 18.263 19.460 1.00 0.00 C ATOM 135 CE1 PHE A 10 -24.885 20.558 18.070 1.00 0.00 C ATOM 136 CE2 PHE A 10 -26.445 18.820 18.584 1.00 0.00 C ATOM 137 CZ PHE A 10 -26.121 19.968 17.888 1.00 0.00 C ATOM 0 H PHE A 10 -21.978 15.961 18.825 1.00 0.00 H new ATOM 0 HA PHE A 10 -21.950 18.180 18.931 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -23.771 17.403 21.123 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -23.038 18.977 21.363 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -23.011 20.462 19.087 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -25.790 17.365 20.001 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -24.629 21.456 17.527 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -27.411 18.358 18.444 1.00 0.00 H new ATOM 0 HZ PHE A 10 -26.833 20.404 17.203 1.00 0.00 H new ATOM 147 N PHE A 11 -19.714 17.424 20.624 1.00 0.00 N ATOM 148 CA PHE A 11 -18.480 17.739 21.338 1.00 0.00 C ATOM 149 C PHE A 11 -18.664 17.574 22.844 1.00 0.00 C ATOM 150 O PHE A 11 -18.133 16.642 23.447 1.00 0.00 O ATOM 151 CB PHE A 11 -18.026 19.167 21.018 1.00 0.00 C ATOM 152 CG PHE A 11 -16.584 19.262 20.606 1.00 0.00 C ATOM 153 CD1 PHE A 11 -15.573 19.172 21.549 1.00 0.00 C ATOM 154 CD2 PHE A 11 -16.241 19.442 19.276 1.00 0.00 C ATOM 155 CE1 PHE A 11 -14.246 19.260 21.173 1.00 0.00 C ATOM 156 CE2 PHE A 11 -14.916 19.532 18.893 1.00 0.00 C ATOM 157 CZ PHE A 11 -13.917 19.440 19.843 1.00 0.00 C ATOM 0 H PHE A 11 -19.666 16.581 20.051 1.00 0.00 H new ATOM 0 HA PHE A 11 -17.711 17.041 21.006 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -18.650 19.567 20.219 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -18.187 19.795 21.894 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -15.825 19.031 22.590 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -17.018 19.513 18.529 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -13.467 19.188 21.918 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -14.662 19.674 17.853 1.00 0.00 H new ATOM 0 HZ PHE A 11 -12.881 19.509 19.547 1.00 0.00 H new HETATM 167 N NH2 A 12 -19.419 18.483 23.452 1.00 0.00 N TER 170 NH2 A 12