USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 76 hydrogens (2 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 1 HIS N :NH3+ -141:sc= -1.29 (180deg=-2.94!) USER MOD Set 1.2: A 5 THR OG1 : rot -172:sc= 0 USER MOD Single : A 1 HIS : no HD1:sc= 0.228 K(o=0.23,f=-1.9!) USER MOD Single : A 7 THR OG1 : rot 118:sc= 0.442 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 7.937 -11.052 1.789 1.00 0.00 N ATOM 2 CA HIS A 1 7.889 -10.244 3.039 1.00 0.00 C ATOM 3 C HIS A 1 6.718 -9.270 3.035 1.00 0.00 C ATOM 4 O HIS A 1 6.512 -8.528 2.067 1.00 0.00 O ATOM 5 CB HIS A 1 9.211 -9.482 3.198 1.00 0.00 C ATOM 6 CG HIS A 1 10.403 -10.366 3.413 1.00 0.00 C ATOM 7 ND1 HIS A 1 10.864 -11.262 2.469 1.00 0.00 N ATOM 8 CD2 HIS A 1 11.231 -10.489 4.478 1.00 0.00 C ATOM 9 CE1 HIS A 1 11.920 -11.896 2.945 1.00 0.00 C ATOM 10 NE2 HIS A 1 12.163 -11.446 4.161 1.00 0.00 N ATOM 0 H1 HIS A 1 8.211 -12.029 2.017 1.00 0.00 H new ATOM 0 H2 HIS A 1 6.999 -11.052 1.339 1.00 0.00 H new ATOM 0 H3 HIS A 1 8.634 -10.640 1.136 1.00 0.00 H new ATOM 0 HA HIS A 1 7.746 -10.921 3.881 1.00 0.00 H new ATOM 0 HB2 HIS A 1 9.378 -8.875 2.308 1.00 0.00 H new ATOM 0 HB3 HIS A 1 9.124 -8.796 4.040 1.00 0.00 H new ATOM 0 HD2 HIS A 1 11.169 -9.937 5.404 1.00 0.00 H new ATOM 0 HE1 HIS A 1 12.488 -12.654 2.427 1.00 0.00 H new ATOM 0 HE2 HIS A 1 12.921 -11.759 4.768 1.00 0.00 H new ATOM 21 N ALA A 2 5.959 -9.285 4.135 1.00 0.00 N ATOM 22 CA ALA A 2 4.800 -8.414 4.302 1.00 0.00 C ATOM 23 C ALA A 2 3.847 -8.517 3.104 1.00 0.00 C ATOM 24 O ALA A 2 3.696 -9.589 2.514 1.00 0.00 O ATOM 25 CB ALA A 2 5.266 -6.978 4.526 1.00 0.00 C ATOM 0 H ALA A 2 6.133 -9.900 4.930 1.00 0.00 H new ATOM 0 HA ALA A 2 4.240 -8.738 5.179 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.399 -6.329 4.650 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.885 -6.932 5.422 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.847 -6.646 3.666 1.00 0.00 H new ATOM 31 N GLU A 3 3.215 -7.398 2.746 1.00 0.00 N ATOM 32 CA GLU A 3 2.289 -7.362 1.615 1.00 0.00 C ATOM 33 C GLU A 3 2.905 -6.605 0.434 1.00 0.00 C ATOM 34 O GLU A 3 2.212 -5.883 -0.287 1.00 0.00 O ATOM 35 CB GLU A 3 0.962 -6.715 2.033 1.00 0.00 C ATOM 36 CG GLU A 3 1.103 -5.289 2.548 1.00 0.00 C ATOM 37 CD GLU A 3 -0.227 -4.672 2.940 1.00 0.00 C ATOM 38 OE1 GLU A 3 -1.101 -4.531 2.059 1.00 0.00 O ATOM 39 OE2 GLU A 3 -0.394 -4.330 4.130 1.00 0.00 O ATOM 0 H GLU A 3 3.328 -6.504 3.224 1.00 0.00 H new ATOM 0 HA GLU A 3 2.093 -8.387 1.299 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.284 -6.717 1.179 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.500 -7.326 2.808 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.770 -5.283 3.410 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.571 -4.674 1.779 1.00 0.00 H new ATOM 46 N GLY A 4 4.215 -6.783 0.242 1.00 0.00 N ATOM 47 CA GLY A 4 4.913 -6.122 -0.847 1.00 0.00 C ATOM 48 C GLY A 4 5.555 -7.109 -1.801 1.00 0.00 C ATOM 49 O GLY A 4 5.372 -7.010 -3.016 1.00 0.00 O ATOM 0 H GLY A 4 4.804 -7.377 0.826 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.212 -5.493 -1.396 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.680 -5.464 -0.438 1.00 0.00 H new ATOM 53 N THR A 5 6.299 -8.072 -1.251 1.00 0.00 N ATOM 54 CA THR A 5 6.959 -9.088 -2.068 1.00 0.00 C ATOM 55 C THR A 5 5.930 -10.029 -2.686 1.00 0.00 C ATOM 56 O THR A 5 6.027 -10.383 -3.862 1.00 0.00 O ATOM 57 CB THR A 5 7.976 -9.909 -1.250 1.00 0.00 C ATOM 58 OG1 THR A 5 8.939 -9.037 -0.645 1.00 0.00 O ATOM 59 CG2 THR A 5 8.694 -10.925 -2.129 1.00 0.00 C ATOM 0 H THR A 5 6.458 -8.168 -0.248 1.00 0.00 H new ATOM 0 HA THR A 5 7.498 -8.564 -2.858 1.00 0.00 H new ATOM 0 HB THR A 5 7.429 -10.445 -0.475 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.651 -9.571 -0.234 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.405 -11.490 -1.526 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.965 -11.608 -2.565 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.226 -10.405 -2.926 1.00 0.00 H new ATOM 67 N PHE A 6 4.936 -10.413 -1.886 1.00 0.00 N ATOM 68 CA PHE A 6 3.869 -11.295 -2.348 1.00 0.00 C ATOM 69 C PHE A 6 3.113 -10.657 -3.512 1.00 0.00 C ATOM 70 O PHE A 6 2.782 -11.329 -4.488 1.00 0.00 O ATOM 71 CB PHE A 6 2.900 -11.611 -1.206 1.00 0.00 C ATOM 72 CG PHE A 6 3.432 -12.596 -0.198 1.00 0.00 C ATOM 73 CD1 PHE A 6 4.637 -12.374 0.454 1.00 0.00 C ATOM 74 CD2 PHE A 6 2.719 -13.747 0.100 1.00 0.00 C ATOM 75 CE1 PHE A 6 5.118 -13.281 1.379 1.00 0.00 C ATOM 76 CE2 PHE A 6 3.195 -14.656 1.025 1.00 0.00 C ATOM 77 CZ PHE A 6 4.396 -14.423 1.665 1.00 0.00 C ATOM 0 H PHE A 6 4.849 -10.125 -0.911 1.00 0.00 H new ATOM 0 HA PHE A 6 4.322 -12.225 -2.691 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.647 -10.684 -0.692 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.975 -12.004 -1.628 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.205 -11.482 0.236 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.779 -13.935 -0.398 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.058 -13.097 1.878 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.628 -15.548 1.247 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.770 -15.133 2.388 1.00 0.00 H new ATOM 87 N THR A 7 2.854 -9.352 -3.402 1.00 0.00 N ATOM 88 CA THR A 7 2.147 -8.612 -4.445 1.00 0.00 C ATOM 89 C THR A 7 2.905 -8.676 -5.771 1.00 0.00 C ATOM 90 O THR A 7 2.320 -8.965 -6.814 1.00 0.00 O ATOM 91 CB THR A 7 1.949 -7.134 -4.045 1.00 0.00 C ATOM 92 OG1 THR A 7 1.221 -7.050 -2.812 1.00 0.00 O ATOM 93 CG2 THR A 7 1.204 -6.367 -5.130 1.00 0.00 C ATOM 0 H THR A 7 3.125 -8.786 -2.598 1.00 0.00 H new ATOM 0 HA THR A 7 1.171 -9.081 -4.566 1.00 0.00 H new ATOM 0 HB THR A 7 2.934 -6.686 -3.918 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.780 -6.620 -2.131 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.079 -5.329 -4.821 1.00 0.00 H new ATOM 0 HG22 THR A 7 1.774 -6.403 -6.058 1.00 0.00 H new ATOM 0 HG23 THR A 7 0.225 -6.819 -5.288 1.00 0.00 H new ATOM 101 N SER A 8 4.209 -8.408 -5.717 1.00 0.00 N ATOM 102 CA SER A 8 5.056 -8.437 -6.910 1.00 0.00 C ATOM 103 C SER A 8 5.125 -9.844 -7.509 1.00 0.00 C ATOM 104 O SER A 8 5.085 -10.008 -8.729 1.00 0.00 O ATOM 105 CB SER A 8 6.466 -7.943 -6.571 1.00 0.00 C ATOM 106 OG SER A 8 7.296 -7.930 -7.720 1.00 0.00 O ATOM 0 H SER A 8 4.703 -8.168 -4.858 1.00 0.00 H new ATOM 0 HA SER A 8 4.611 -7.774 -7.652 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.411 -6.940 -6.148 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.906 -8.586 -5.809 1.00 0.00 H new ATOM 0 HG SER A 8 8.189 -7.609 -7.475 1.00 0.00 H new ATOM 112 N ASP A 9 5.236 -10.852 -6.642 1.00 0.00 N ATOM 113 CA ASP A 9 5.318 -12.247 -7.079 1.00 0.00 C ATOM 114 C ASP A 9 4.017 -12.704 -7.745 1.00 0.00 C ATOM 115 O ASP A 9 4.042 -13.300 -8.824 1.00 0.00 O ATOM 116 CB ASP A 9 5.646 -13.149 -5.881 1.00 0.00 C ATOM 117 CG ASP A 9 5.835 -14.608 -6.264 1.00 0.00 C ATOM 118 OD1 ASP A 9 4.846 -15.254 -6.674 1.00 0.00 O ATOM 119 OD2 ASP A 9 6.976 -15.105 -6.155 1.00 0.00 O ATOM 0 H ASP A 9 5.271 -10.728 -5.630 1.00 0.00 H new ATOM 0 HA ASP A 9 6.114 -12.324 -7.820 1.00 0.00 H new ATOM 0 HB2 ASP A 9 6.554 -12.786 -5.399 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.843 -13.074 -5.147 1.00 0.00 H new ATOM 124 N PHE A 10 2.887 -12.432 -7.091 1.00 0.00 N ATOM 125 CA PHE A 10 1.575 -12.826 -7.611 1.00 0.00 C ATOM 126 C PHE A 10 1.208 -12.050 -8.876 1.00 0.00 C ATOM 127 O PHE A 10 0.771 -12.639 -9.866 1.00 0.00 O ATOM 128 CB PHE A 10 0.492 -12.628 -6.543 1.00 0.00 C ATOM 129 CG PHE A 10 0.522 -13.651 -5.433 1.00 0.00 C ATOM 130 CD1 PHE A 10 1.720 -14.048 -4.854 1.00 0.00 C ATOM 131 CD2 PHE A 10 -0.656 -14.214 -4.970 1.00 0.00 C ATOM 132 CE1 PHE A 10 1.739 -14.984 -3.838 1.00 0.00 C ATOM 133 CE2 PHE A 10 -0.642 -15.151 -3.954 1.00 0.00 C ATOM 134 CZ PHE A 10 0.557 -15.536 -3.388 1.00 0.00 C ATOM 0 H PHE A 10 2.853 -11.940 -6.198 1.00 0.00 H new ATOM 0 HA PHE A 10 1.634 -13.883 -7.872 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.603 -11.634 -6.109 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.486 -12.658 -7.023 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.648 -13.620 -5.202 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.597 -13.917 -5.408 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.678 -15.283 -3.396 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.568 -15.582 -3.603 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.570 -16.268 -2.594 1.00 0.00 H new ATOM 144 N PHE A 11 1.383 -10.729 -8.837 1.00 0.00 N ATOM 145 CA PHE A 11 1.066 -9.875 -9.984 1.00 0.00 C ATOM 146 C PHE A 11 2.037 -10.117 -11.139 1.00 0.00 C ATOM 147 O PHE A 11 1.629 -10.507 -12.233 1.00 0.00 O ATOM 148 CB PHE A 11 1.083 -8.394 -9.582 1.00 0.00 C ATOM 149 CG PHE A 11 -0.093 -7.965 -8.741 1.00 0.00 C ATOM 150 CD1 PHE A 11 -0.515 -8.722 -7.656 1.00 0.00 C ATOM 151 CD2 PHE A 11 -0.776 -6.796 -9.039 1.00 0.00 C ATOM 152 CE1 PHE A 11 -1.592 -8.321 -6.890 1.00 0.00 C ATOM 153 CE2 PHE A 11 -1.854 -6.391 -8.275 1.00 0.00 C ATOM 154 CZ PHE A 11 -2.263 -7.154 -7.200 1.00 0.00 C ATOM 0 H PHE A 11 1.742 -10.227 -8.025 1.00 0.00 H new ATOM 0 HA PHE A 11 0.062 -10.135 -10.320 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.002 -8.190 -9.032 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.110 -7.785 -10.485 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.005 -9.635 -7.408 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.462 -6.194 -9.879 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.909 -8.920 -6.049 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -2.376 -5.478 -8.519 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.106 -6.839 -6.602 1.00 0.00 H new HETATM 164 N NH2 A 12 3.324 -9.888 -10.898 1.00 0.00 N TER 167 NH2 A 12