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 X(o=0,f=-0.0038) USER MOD Single : A 1 HIS N :NH3+ 152:sc= -0.504! (180deg=-1.45!) USER MOD Single : A 5 THR OG1 : rot -47:sc= 0.205 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 96:sc= 0.47 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -23.287 8.509 20.631 1.00 0.00 N ATOM 2 CA HIS A 1 -23.276 7.081 21.040 1.00 0.00 C ATOM 3 C HIS A 1 -23.580 6.166 19.858 1.00 0.00 C ATOM 4 O HIS A 1 -24.724 5.763 19.651 1.00 0.00 O ATOM 5 CB HIS A 1 -24.317 6.883 22.144 1.00 0.00 C ATOM 6 CG HIS A 1 -23.745 6.962 23.526 1.00 0.00 C ATOM 7 ND1 HIS A 1 -23.695 5.883 24.383 1.00 0.00 N ATOM 8 CD2 HIS A 1 -23.197 8.001 24.200 1.00 0.00 C ATOM 9 CE1 HIS A 1 -23.142 6.255 25.524 1.00 0.00 C ATOM 10 NE2 HIS A 1 -22.831 7.535 25.438 1.00 0.00 N ATOM 0 H1 HIS A 1 -23.551 9.101 21.444 1.00 0.00 H new ATOM 0 H2 HIS A 1 -22.341 8.782 20.297 1.00 0.00 H new ATOM 0 H3 HIS A 1 -23.977 8.645 19.865 1.00 0.00 H new ATOM 0 HA HIS A 1 -22.283 6.821 21.408 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -25.096 7.638 22.038 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -24.795 5.912 22.012 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -23.071 9.009 23.832 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -22.973 5.620 26.381 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -22.390 8.088 26.173 1.00 0.00 H new HETATM 21 N AIB A 2 -22.546 5.842 19.087 1.00 0.00 N HETATM 22 CA AIB A 2 -22.693 4.970 17.919 1.00 0.00 C HETATM 23 C AIB A 2 -23.718 5.574 16.950 1.00 0.00 C HETATM 24 O AIB A 2 -23.353 6.298 16.024 1.00 0.00 O HETATM 25 CB1 AIB A 2 -23.132 3.586 18.359 1.00 0.00 C HETATM 26 CB2 AIB A 2 -21.356 4.825 17.220 1.00 0.00 C HETATM 0 H AIB A 2 -21.594 6.170 19.248 1.00 0.00 H new HETATM 0 HB11 AIB A 2 -23.239 2.943 17.485 1.00 0.00 H new HETATM 0 HB12 AIB A 2 -22.385 3.164 19.031 1.00 0.00 H new HETATM 0 HB13 AIB A 2 -24.088 3.655 18.878 1.00 0.00 H new HETATM 0 HB21 AIB A 2 -21.468 4.176 16.352 1.00 0.00 H new HETATM 0 HB22 AIB A 2 -21.006 5.806 16.897 1.00 0.00 H new HETATM 0 HB23 AIB A 2 -20.631 4.389 17.908 1.00 0.00 H new ATOM 34 N GLU A 3 -24.997 5.273 17.168 1.00 0.00 N ATOM 35 CA GLU A 3 -26.060 5.789 16.313 1.00 0.00 C ATOM 36 C GLU A 3 -26.020 7.313 16.254 1.00 0.00 C ATOM 37 O GLU A 3 -26.389 7.916 15.247 1.00 0.00 O ATOM 38 CB GLU A 3 -27.424 5.322 16.822 1.00 0.00 C ATOM 39 CG GLU A 3 -27.490 3.829 17.102 1.00 0.00 C ATOM 40 CD GLU A 3 -28.058 3.516 18.472 1.00 0.00 C ATOM 41 OE1 GLU A 3 -28.748 4.387 19.043 1.00 0.00 O ATOM 42 OE2 GLU A 3 -27.813 2.399 18.975 1.00 0.00 O ATOM 0 H GLU A 3 -25.320 4.675 17.929 1.00 0.00 H new ATOM 0 HA GLU A 3 -25.903 5.401 15.307 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -27.668 5.866 17.735 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -28.185 5.579 16.085 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -28.103 3.347 16.340 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -26.490 3.404 17.022 1.00 0.00 H new ATOM 49 N GLY A 4 -25.565 7.928 17.340 1.00 0.00 N ATOM 50 CA GLY A 4 -25.481 9.376 17.390 1.00 0.00 C ATOM 51 C GLY A 4 -24.149 9.896 16.885 1.00 0.00 C ATOM 52 O GLY A 4 -24.057 11.029 16.414 1.00 0.00 O ATOM 0 H GLY A 4 -25.253 7.451 18.186 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -26.285 9.805 16.792 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -25.633 9.711 18.416 1.00 0.00 H new ATOM 56 N THR A 5 -23.114 9.065 16.983 1.00 0.00 N ATOM 57 CA THR A 5 -21.779 9.445 16.533 1.00 0.00 C ATOM 58 C THR A 5 -21.351 10.780 17.136 1.00 0.00 C ATOM 59 O THR A 5 -22.054 11.350 17.970 1.00 0.00 O ATOM 60 CB THR A 5 -21.710 9.541 14.997 1.00 0.00 C ATOM 61 OG1 THR A 5 -22.815 8.840 14.412 1.00 0.00 O ATOM 62 CG2 THR A 5 -20.404 8.961 14.476 1.00 0.00 C ATOM 0 H THR A 5 -23.175 8.123 17.371 1.00 0.00 H new ATOM 0 HA THR A 5 -21.098 8.664 16.872 1.00 0.00 H new ATOM 0 HB THR A 5 -21.758 10.594 14.719 1.00 0.00 H new ATOM 0 HG1 THR A 5 -22.901 7.958 14.830 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.379 9.040 13.389 1.00 0.00 H new ATOM 0 HG22 THR A 5 -19.566 9.514 14.900 1.00 0.00 H new ATOM 0 HG23 THR A 5 -20.330 7.913 14.765 1.00 0.00 H new ATOM 70 N PHE A 6 -20.193 11.273 16.708 1.00 0.00 N ATOM 71 CA PHE A 6 -19.672 12.541 17.206 1.00 0.00 C ATOM 72 C PHE A 6 -20.468 13.714 16.643 1.00 0.00 C ATOM 73 O PHE A 6 -20.640 14.736 17.307 1.00 0.00 O ATOM 74 CB PHE A 6 -18.194 12.687 16.838 1.00 0.00 C ATOM 75 CG PHE A 6 -17.577 13.969 17.322 1.00 0.00 C ATOM 76 CD1 PHE A 6 -16.983 14.039 18.572 1.00 0.00 C ATOM 77 CD2 PHE A 6 -17.592 15.103 16.526 1.00 0.00 C ATOM 78 CE1 PHE A 6 -16.416 15.217 19.019 1.00 0.00 C ATOM 79 CE2 PHE A 6 -17.026 16.284 16.968 1.00 0.00 C ATOM 80 CZ PHE A 6 -16.437 16.341 18.216 1.00 0.00 C ATOM 0 H PHE A 6 -19.598 10.814 16.018 1.00 0.00 H new ATOM 0 HA PHE A 6 -19.771 12.547 18.291 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -17.640 11.846 17.255 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -18.091 12.630 15.754 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -16.963 13.163 19.204 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -18.051 15.064 15.549 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -15.957 15.259 19.996 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -17.044 17.161 16.338 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.994 17.262 18.563 1.00 0.00 H new ATOM 90 N THR A 7 -20.951 13.561 15.414 1.00 0.00 N ATOM 91 CA THR A 7 -21.728 14.610 14.762 1.00 0.00 C ATOM 92 C THR A 7 -22.894 15.062 15.635 1.00 0.00 C ATOM 93 O THR A 7 -23.138 16.259 15.792 1.00 0.00 O ATOM 94 CB THR A 7 -22.274 14.142 13.400 1.00 0.00 C ATOM 95 OG1 THR A 7 -23.089 15.167 12.820 1.00 0.00 O ATOM 96 CG2 THR A 7 -23.089 12.866 13.553 1.00 0.00 C ATOM 0 H THR A 7 -20.818 12.722 14.850 1.00 0.00 H new ATOM 0 HA THR A 7 -21.050 15.449 14.606 1.00 0.00 H new ATOM 0 HB THR A 7 -21.427 13.938 12.745 1.00 0.00 H new ATOM 0 HG1 THR A 7 -23.431 14.862 11.954 1.00 0.00 H new ATOM 0 HG21 THR A 7 -23.464 12.555 12.578 1.00 0.00 H new ATOM 0 HG22 THR A 7 -22.459 12.079 13.967 1.00 0.00 H new ATOM 0 HG23 THR A 7 -23.929 13.049 14.223 1.00 0.00 H new ATOM 104 N SER A 8 -23.612 14.098 16.201 1.00 0.00 N ATOM 105 CA SER A 8 -24.753 14.397 17.058 1.00 0.00 C ATOM 106 C SER A 8 -24.326 14.530 18.517 1.00 0.00 C ATOM 107 O SER A 8 -24.871 15.346 19.261 1.00 0.00 O ATOM 108 CB SER A 8 -25.815 13.303 16.926 1.00 0.00 C ATOM 109 OG SER A 8 -25.939 12.873 15.581 1.00 0.00 O ATOM 0 H SER A 8 -23.424 13.103 16.082 1.00 0.00 H new ATOM 0 HA SER A 8 -25.174 15.349 16.736 1.00 0.00 H new ATOM 0 HB2 SER A 8 -25.550 12.456 17.559 1.00 0.00 H new ATOM 0 HB3 SER A 8 -26.775 13.678 17.281 1.00 0.00 H new ATOM 0 HG SER A 8 -25.391 12.073 15.442 1.00 0.00 H new ATOM 115 N ASP A 9 -23.352 13.720 18.922 1.00 0.00 N ATOM 116 CA ASP A 9 -22.858 13.744 20.296 1.00 0.00 C ATOM 117 C ASP A 9 -21.698 14.726 20.462 1.00 0.00 C ATOM 118 O ASP A 9 -20.941 14.641 21.429 1.00 0.00 O ATOM 119 CB ASP A 9 -22.415 12.343 20.720 1.00 0.00 C ATOM 120 CG ASP A 9 -23.546 11.336 20.656 1.00 0.00 C ATOM 121 OD1 ASP A 9 -24.067 11.098 19.547 1.00 0.00 O ATOM 122 OD2 ASP A 9 -23.912 10.786 21.716 1.00 0.00 O ATOM 0 H ASP A 9 -22.889 13.039 18.319 1.00 0.00 H new ATOM 0 HA ASP A 9 -23.675 14.078 20.935 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -21.600 12.012 20.076 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -22.023 12.381 21.736 1.00 0.00 H new ATOM 127 N PHE A 10 -21.558 15.654 19.518 1.00 0.00 N ATOM 128 CA PHE A 10 -20.485 16.645 19.570 1.00 0.00 C ATOM 129 C PHE A 10 -20.411 17.309 20.944 1.00 0.00 C ATOM 130 O PHE A 10 -21.262 17.079 21.803 1.00 0.00 O ATOM 131 CB PHE A 10 -20.691 17.707 18.488 1.00 0.00 C ATOM 132 CG PHE A 10 -21.922 18.544 18.691 1.00 0.00 C ATOM 133 CD1 PHE A 10 -23.169 18.071 18.313 1.00 0.00 C ATOM 134 CD2 PHE A 10 -21.832 19.804 19.261 1.00 0.00 C ATOM 135 CE1 PHE A 10 -24.302 18.839 18.499 1.00 0.00 C ATOM 136 CE2 PHE A 10 -22.962 20.577 19.450 1.00 0.00 C ATOM 137 CZ PHE A 10 -24.199 20.094 19.068 1.00 0.00 C ATOM 0 H PHE A 10 -22.173 15.741 18.709 1.00 0.00 H new ATOM 0 HA PHE A 10 -19.543 16.127 19.390 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -19.819 18.360 18.461 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -20.752 17.216 17.517 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -23.256 17.091 17.868 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -20.868 20.186 19.561 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -25.268 18.459 18.200 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -22.878 21.557 19.896 1.00 0.00 H new ATOM 0 HZ PHE A 10 -25.084 20.696 19.214 1.00 0.00 H new ATOM 147 N PHE A 11 -19.386 18.133 21.142 1.00 0.00 N ATOM 148 CA PHE A 11 -19.198 18.829 22.410 1.00 0.00 C ATOM 149 C PHE A 11 -18.970 17.836 23.546 1.00 0.00 C ATOM 150 O PHE A 11 -19.686 17.847 24.548 1.00 0.00 O ATOM 151 CB PHE A 11 -20.409 19.712 22.718 1.00 0.00 C ATOM 152 CG PHE A 11 -20.261 20.514 23.980 1.00 0.00 C ATOM 153 CD1 PHE A 11 -19.385 21.586 24.036 1.00 0.00 C ATOM 154 CD2 PHE A 11 -20.996 20.194 25.110 1.00 0.00 C ATOM 155 CE1 PHE A 11 -19.246 22.325 25.195 1.00 0.00 C ATOM 156 CE2 PHE A 11 -20.861 20.929 26.273 1.00 0.00 C ATOM 157 CZ PHE A 11 -19.985 21.997 26.315 1.00 0.00 C ATOM 0 H PHE A 11 -18.673 18.335 20.441 1.00 0.00 H new ATOM 0 HA PHE A 11 -18.314 19.461 22.322 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -20.575 20.392 21.882 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -21.296 19.083 22.798 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -18.804 21.847 23.164 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -21.682 19.361 25.082 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -18.560 23.159 25.225 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -21.439 20.669 27.147 1.00 0.00 H new ATOM 0 HZ PHE A 11 -19.878 22.574 27.222 1.00 0.00 H new HETATM 167 N NH2 A 12 -17.970 16.976 23.389 1.00 0.00 N TER 170 NH2 A 12