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 Single : A 1 HIS : no HD1:sc= -0.0558 X(o=-0.056,f=-0.056) USER MOD Single : A 1 HIS N :NH3+ -175:sc= -1.78! (180deg=-2.1!) USER MOD Single : A 5 THR OG1 : rot 97:sc= 0.0965 USER MOD Single : A 7 THR OG1 : rot 91:sc= 1.13 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 8.392 -11.455 1.137 1.00 0.00 N ATOM 2 CA HIS A 1 8.097 -11.072 2.544 1.00 0.00 C ATOM 3 C HIS A 1 7.151 -9.891 2.625 1.00 0.00 C ATOM 4 O HIS A 1 7.262 -8.926 1.861 1.00 0.00 O ATOM 5 CB HIS A 1 9.411 -10.756 3.266 1.00 0.00 C ATOM 6 CG HIS A 1 10.350 -11.920 3.346 1.00 0.00 C ATOM 7 ND1 HIS A 1 10.029 -13.105 3.976 1.00 0.00 N ATOM 8 CD2 HIS A 1 11.607 -12.079 2.868 1.00 0.00 C ATOM 9 CE1 HIS A 1 11.048 -13.941 3.883 1.00 0.00 C ATOM 10 NE2 HIS A 1 12.017 -13.343 3.215 1.00 0.00 N ATOM 0 H1 HIS A 1 8.973 -12.317 1.127 1.00 0.00 H new ATOM 0 H2 HIS A 1 7.501 -11.632 0.631 1.00 0.00 H new ATOM 0 H3 HIS A 1 8.908 -10.684 0.668 1.00 0.00 H new ATOM 0 HA HIS A 1 7.599 -11.912 3.029 1.00 0.00 H new ATOM 0 HB2 HIS A 1 9.909 -9.934 2.752 1.00 0.00 H new ATOM 0 HB3 HIS A 1 9.187 -10.412 4.276 1.00 0.00 H new ATOM 0 HD2 HIS A 1 12.180 -11.348 2.317 1.00 0.00 H new ATOM 0 HE1 HIS A 1 11.082 -14.943 4.285 1.00 0.00 H new ATOM 0 HE2 HIS A 1 12.924 -13.753 2.992 1.00 0.00 H new ATOM 21 N ALA A 2 6.210 -9.993 3.565 1.00 0.00 N ATOM 22 CA ALA A 2 5.213 -8.960 3.780 1.00 0.00 C ATOM 23 C ALA A 2 4.287 -8.835 2.578 1.00 0.00 C ATOM 24 O ALA A 2 4.641 -9.208 1.458 1.00 0.00 O ATOM 25 CB ALA A 2 5.880 -7.624 4.083 1.00 0.00 C ATOM 0 H ALA A 2 6.123 -10.792 4.192 1.00 0.00 H new ATOM 0 HA ALA A 2 4.611 -9.248 4.642 1.00 0.00 H new ATOM 0 HB1 ALA A 2 5.116 -6.863 4.241 1.00 0.00 H new ATOM 0 HB2 ALA A 2 6.490 -7.717 4.981 1.00 0.00 H new ATOM 0 HB3 ALA A 2 6.512 -7.334 3.244 1.00 0.00 H new ATOM 31 N GLU A 3 3.102 -8.294 2.824 1.00 0.00 N ATOM 32 CA GLU A 3 2.105 -8.086 1.775 1.00 0.00 C ATOM 33 C GLU A 3 2.708 -7.350 0.569 1.00 0.00 C ATOM 34 O GLU A 3 2.174 -7.427 -0.537 1.00 0.00 O ATOM 35 CB GLU A 3 0.912 -7.306 2.353 1.00 0.00 C ATOM 36 CG GLU A 3 -0.136 -6.874 1.331 1.00 0.00 C ATOM 37 CD GLU A 3 0.212 -5.565 0.638 1.00 0.00 C ATOM 38 OE1 GLU A 3 0.462 -4.566 1.344 1.00 0.00 O ATOM 39 OE2 GLU A 3 0.216 -5.535 -0.610 1.00 0.00 O ATOM 0 H GLU A 3 2.803 -7.987 3.750 1.00 0.00 H new ATOM 0 HA GLU A 3 1.761 -9.058 1.420 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.427 -7.923 3.109 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.290 -6.418 2.860 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.248 -7.657 0.581 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.100 -6.770 1.829 1.00 0.00 H new ATOM 46 N GLY A 4 3.830 -6.650 0.784 1.00 0.00 N ATOM 47 CA GLY A 4 4.476 -5.924 -0.297 1.00 0.00 C ATOM 48 C GLY A 4 5.074 -6.837 -1.351 1.00 0.00 C ATOM 49 O GLY A 4 4.746 -6.723 -2.534 1.00 0.00 O ATOM 0 H GLY A 4 4.298 -6.576 1.687 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.749 -5.262 -0.768 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.262 -5.292 0.116 1.00 0.00 H new ATOM 53 N THR A 5 5.950 -7.748 -0.923 1.00 0.00 N ATOM 54 CA THR A 5 6.590 -8.683 -1.845 1.00 0.00 C ATOM 55 C THR A 5 5.600 -9.732 -2.343 1.00 0.00 C ATOM 56 O THR A 5 5.629 -10.111 -3.514 1.00 0.00 O ATOM 57 CB THR A 5 7.796 -9.387 -1.194 1.00 0.00 C ATOM 58 OG1 THR A 5 8.745 -8.414 -0.739 1.00 0.00 O ATOM 59 CG2 THR A 5 8.473 -10.337 -2.173 1.00 0.00 C ATOM 0 H THR A 5 6.230 -7.857 0.052 1.00 0.00 H new ATOM 0 HA THR A 5 6.944 -8.096 -2.692 1.00 0.00 H new ATOM 0 HB THR A 5 7.429 -9.967 -0.347 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.606 -8.243 0.216 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.320 -10.819 -1.685 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.760 -11.096 -2.496 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.824 -9.777 -3.040 1.00 0.00 H new ATOM 67 N PHE A 6 4.719 -10.188 -1.450 1.00 0.00 N ATOM 68 CA PHE A 6 3.709 -11.184 -1.804 1.00 0.00 C ATOM 69 C PHE A 6 2.895 -10.722 -3.013 1.00 0.00 C ATOM 70 O PHE A 6 2.643 -11.499 -3.934 1.00 0.00 O ATOM 71 CB PHE A 6 2.778 -11.450 -0.616 1.00 0.00 C ATOM 72 CG PHE A 6 3.366 -12.346 0.444 1.00 0.00 C ATOM 73 CD1 PHE A 6 4.674 -12.181 0.879 1.00 0.00 C ATOM 74 CD2 PHE A 6 2.603 -13.357 1.007 1.00 0.00 C ATOM 75 CE1 PHE A 6 5.205 -13.005 1.852 1.00 0.00 C ATOM 76 CE2 PHE A 6 3.130 -14.184 1.980 1.00 0.00 C ATOM 77 CZ PHE A 6 4.433 -14.008 2.403 1.00 0.00 C ATOM 0 H PHE A 6 4.686 -9.883 -0.477 1.00 0.00 H new ATOM 0 HA PHE A 6 4.222 -12.110 -2.063 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.508 -10.497 -0.161 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.856 -11.900 -0.985 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.284 -11.399 0.451 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.583 -13.500 0.681 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.224 -12.865 2.182 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.524 -14.968 2.410 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.847 -14.654 3.163 1.00 0.00 H new ATOM 87 N THR A 7 2.502 -9.447 -3.006 1.00 0.00 N ATOM 88 CA THR A 7 1.731 -8.870 -4.103 1.00 0.00 C ATOM 89 C THR A 7 2.562 -8.803 -5.384 1.00 0.00 C ATOM 90 O THR A 7 2.097 -9.195 -6.452 1.00 0.00 O ATOM 91 CB THR A 7 1.229 -7.454 -3.749 1.00 0.00 C ATOM 92 OG1 THR A 7 0.347 -7.517 -2.620 1.00 0.00 O ATOM 93 CG2 THR A 7 0.505 -6.813 -4.926 1.00 0.00 C ATOM 0 H THR A 7 2.707 -8.795 -2.249 1.00 0.00 H new ATOM 0 HA THR A 7 0.872 -9.521 -4.267 1.00 0.00 H new ATOM 0 HB THR A 7 2.097 -6.841 -3.505 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.863 -7.399 -1.795 1.00 0.00 H new ATOM 0 HG21 THR A 7 0.164 -5.817 -4.644 1.00 0.00 H new ATOM 0 HG22 THR A 7 1.185 -6.737 -5.774 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.353 -7.426 -5.203 1.00 0.00 H new ATOM 101 N SER A 8 3.792 -8.302 -5.264 1.00 0.00 N ATOM 102 CA SER A 8 4.694 -8.180 -6.411 1.00 0.00 C ATOM 103 C SER A 8 4.978 -9.543 -7.049 1.00 0.00 C ATOM 104 O SER A 8 5.025 -9.663 -8.274 1.00 0.00 O ATOM 105 CB SER A 8 6.009 -7.521 -5.981 1.00 0.00 C ATOM 106 OG SER A 8 6.888 -7.364 -7.082 1.00 0.00 O ATOM 0 H SER A 8 4.187 -7.974 -4.383 1.00 0.00 H new ATOM 0 HA SER A 8 4.202 -7.555 -7.156 1.00 0.00 H new ATOM 0 HB2 SER A 8 5.802 -6.548 -5.536 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.489 -8.128 -5.213 1.00 0.00 H new ATOM 0 HG SER A 8 7.718 -6.940 -6.780 1.00 0.00 H new ATOM 112 N ASP A 9 5.175 -10.562 -6.211 1.00 0.00 N ATOM 113 CA ASP A 9 5.464 -11.915 -6.687 1.00 0.00 C ATOM 114 C ASP A 9 4.260 -12.529 -7.407 1.00 0.00 C ATOM 115 O ASP A 9 4.397 -13.067 -8.507 1.00 0.00 O ATOM 116 CB ASP A 9 5.884 -12.803 -5.507 1.00 0.00 C ATOM 117 CG ASP A 9 6.288 -14.207 -5.929 1.00 0.00 C ATOM 118 OD1 ASP A 9 5.412 -14.971 -6.387 1.00 0.00 O ATOM 119 OD2 ASP A 9 7.485 -14.542 -5.800 1.00 0.00 O ATOM 0 H ASP A 9 5.139 -10.475 -5.195 1.00 0.00 H new ATOM 0 HA ASP A 9 6.282 -11.852 -7.405 1.00 0.00 H new ATOM 0 HB2 ASP A 9 6.718 -12.333 -4.986 1.00 0.00 H new ATOM 0 HB3 ASP A 9 5.059 -12.867 -4.797 1.00 0.00 H new ATOM 124 N PHE A 10 3.087 -12.456 -6.775 1.00 0.00 N ATOM 125 CA PHE A 10 1.862 -13.017 -7.349 1.00 0.00 C ATOM 126 C PHE A 10 1.403 -12.244 -8.586 1.00 0.00 C ATOM 127 O PHE A 10 1.085 -12.842 -9.615 1.00 0.00 O ATOM 128 CB PHE A 10 0.741 -13.044 -6.302 1.00 0.00 C ATOM 129 CG PHE A 10 0.906 -14.109 -5.247 1.00 0.00 C ATOM 130 CD1 PHE A 10 2.135 -14.336 -4.641 1.00 0.00 C ATOM 131 CD2 PHE A 10 -0.176 -14.886 -4.862 1.00 0.00 C ATOM 132 CE1 PHE A 10 2.278 -15.314 -3.676 1.00 0.00 C ATOM 133 CE2 PHE A 10 -0.037 -15.865 -3.897 1.00 0.00 C ATOM 134 CZ PHE A 10 1.191 -16.079 -3.303 1.00 0.00 C ATOM 0 H PHE A 10 2.959 -12.014 -5.865 1.00 0.00 H new ATOM 0 HA PHE A 10 2.090 -14.037 -7.660 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.691 -12.070 -5.815 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.212 -13.196 -6.810 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.989 -13.741 -4.928 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.139 -14.724 -5.322 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.240 -15.480 -3.214 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.889 -16.463 -3.607 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.301 -16.843 -2.548 1.00 0.00 H new ATOM 144 N PHE A 11 1.367 -10.916 -8.479 1.00 0.00 N ATOM 145 CA PHE A 11 0.942 -10.064 -9.590 1.00 0.00 C ATOM 146 C PHE A 11 1.984 -10.056 -10.709 1.00 0.00 C ATOM 147 O PHE A 11 1.701 -10.461 -11.836 1.00 0.00 O ATOM 148 CB PHE A 11 0.675 -8.631 -9.109 1.00 0.00 C ATOM 149 CG PHE A 11 -0.574 -8.480 -8.276 1.00 0.00 C ATOM 150 CD1 PHE A 11 -0.843 -9.342 -7.221 1.00 0.00 C ATOM 151 CD2 PHE A 11 -1.480 -7.468 -8.552 1.00 0.00 C ATOM 152 CE1 PHE A 11 -1.989 -9.196 -6.463 1.00 0.00 C ATOM 153 CE2 PHE A 11 -2.627 -7.318 -7.796 1.00 0.00 C ATOM 154 CZ PHE A 11 -2.881 -8.183 -6.750 1.00 0.00 C ATOM 0 H PHE A 11 1.627 -10.407 -7.634 1.00 0.00 H new ATOM 0 HA PHE A 11 0.015 -10.478 -9.986 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.530 -8.290 -8.526 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.600 -7.976 -9.977 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.148 -10.136 -6.990 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.287 -6.788 -9.368 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.187 -9.874 -5.646 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.324 -6.525 -8.023 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.776 -8.067 -6.157 1.00 0.00 H new HETATM 164 N NH2 A 12 3.193 -9.595 -10.399 1.00 0.00 N TER 167 NH2 A 12