diff --git a/devtools/conda-recipe/meta.yaml b/devtools/conda-recipe/meta.yaml index 9d926c5..1e00f52 100644 --- a/devtools/conda-recipe/meta.yaml +++ b/devtools/conda-recipe/meta.yaml @@ -19,10 +19,10 @@ requirements: - numpy - numpydoc - scipy - - openmm + - openmm-dev - ambermini - pytables - - parmed + - parmed-dev # need ommparams branch # - rdkit # rdkit is an optional dependency, may want to comment this out for the release version. run: - python @@ -33,10 +33,10 @@ requirements: - numpy - numpydoc - scipy - - openmm + - openmm-dev - ambermini - pytables - - parmed + - parmed-dev # - rdkit # rdkit is an optional dependency, may want to comment this out for the release version. test: diff --git a/openmoltools/chemicals/imatinib/imatinib.pdb b/openmoltools/chemicals/imatinib/imatinib.pdb index 6da8dae..1d3559c 100644 --- a/openmoltools/chemicals/imatinib/imatinib.pdb +++ b/openmoltools/chemicals/imatinib/imatinib.pdb @@ -1,147 +1,136 @@ -COMPND 5291 -AUTHOR GENERATED BY OPEN BABEL 2.3.2 -HETATM 1 O LIG 1 -0.828 0.249 -1.042 1.00 0.00 O -HETATM 2 N LIG 1 6.458 0.266 -0.655 1.00 0.00 N -HETATM 3 N LIG 1 8.515 -0.162 1.331 1.00 0.00 N -HETATM 4 N LIG 1 -0.107 -1.833 -0.233 1.00 0.00 N -HETATM 5 N LIG 1 -4.945 -1.888 -0.270 1.00 0.00 N -HETATM 6 N LIG 1 -4.375 0.358 0.104 1.00 0.00 N -HETATM 7 N LIG 1 -6.608 -0.258 -0.560 1.00 0.00 N -HETATM 8 N LIG 1 -2.852 4.834 0.299 1.00 0.00 N -HETATM 9 C LIG 1 6.155 0.324 0.780 1.00 0.00 C -HETATM 10 C LIG 1 7.849 0.663 -0.902 1.00 0.00 C -HETATM 11 C LIG 1 7.123 -0.558 1.577 1.00 0.00 C -HETATM 12 C LIG 1 8.818 -0.217 -0.105 1.00 0.00 C -HETATM 13 C LIG 1 5.535 1.108 -1.415 1.00 0.00 C -HETATM 14 C LIG 1 9.436 -1.005 2.089 1.00 0.00 C -HETATM 15 C LIG 1 4.104 0.676 -1.235 1.00 0.00 C -HETATM 16 C LIG 1 3.783 -0.672 -1.305 1.00 0.00 C -HETATM 17 C LIG 1 3.126 1.633 -1.002 1.00 0.00 C -HETATM 18 C LIG 1 2.457 -1.071 -1.139 1.00 0.00 C -HETATM 19 C LIG 1 1.800 1.234 -0.836 1.00 0.00 C -HETATM 20 C LIG 1 1.465 -0.118 -0.905 1.00 0.00 C -HETATM 21 C LIG 1 0.083 -0.535 -0.730 1.00 0.00 C -HETATM 22 C LIG 1 -1.324 -2.513 0.015 1.00 0.00 C -HETATM 23 C LIG 1 -3.721 -2.541 -0.003 1.00 0.00 C -HETATM 24 C LIG 1 -2.523 -1.871 -0.246 1.00 0.00 C -HETATM 25 C LIG 1 -3.703 -3.843 0.498 1.00 0.00 C -HETATM 26 C LIG 1 -1.288 -3.804 0.512 1.00 0.00 C -HETATM 27 C LIG 1 -2.487 -4.474 0.756 1.00 0.00 C -HETATM 28 C LIG 1 -4.972 -4.584 0.769 1.00 0.00 C -HETATM 29 C LIG 1 -5.327 -0.534 -0.241 1.00 0.00 C -HETATM 30 C LIG 1 -4.775 1.646 0.123 1.00 0.00 C -HETATM 31 C LIG 1 -3.756 2.599 0.491 1.00 0.00 C -HETATM 32 C LIG 1 -6.057 2.055 -0.184 1.00 0.00 C -HETATM 33 C LIG 1 -6.940 1.050 -0.521 1.00 0.00 C -HETATM 34 C LIG 1 -2.724 2.249 1.356 1.00 0.00 C -HETATM 35 C LIG 1 -3.774 3.893 -0.005 1.00 0.00 C -HETATM 36 C LIG 1 -1.757 3.189 1.692 1.00 0.00 C -HETATM 37 C LIG 1 -1.865 4.456 1.142 1.00 0.00 C -HETATM 38 H LIG 1 6.216 1.357 1.149 1.00 0.00 H -HETATM 39 H LIG 1 5.147 -0.037 1.006 1.00 0.00 H -HETATM 40 H LIG 1 8.083 0.554 -1.968 1.00 0.00 H -HETATM 41 H LIG 1 8.009 1.718 -0.639 1.00 0.00 H -HETATM 42 H LIG 1 6.891 -0.448 2.643 1.00 0.00 H -HETATM 43 H LIG 1 6.963 -1.612 1.314 1.00 0.00 H -HETATM 44 H LIG 1 8.767 -1.250 -0.476 1.00 0.00 H -HETATM 45 H LIG 1 9.838 0.143 -0.283 1.00 0.00 H -HETATM 46 H LIG 1 5.655 2.162 -1.129 1.00 0.00 H -HETATM 47 H LIG 1 5.762 1.041 -2.487 1.00 0.00 H -HETATM 48 H LIG 1 10.471 -0.677 1.937 1.00 0.00 H -HETATM 49 H LIG 1 9.364 -2.061 1.802 1.00 0.00 H -HETATM 50 H LIG 1 9.236 -0.925 3.163 1.00 0.00 H -HETATM 51 H LIG 1 4.536 -1.428 -1.509 1.00 0.00 H -HETATM 52 H LIG 1 3.374 2.689 -0.946 1.00 0.00 H -HETATM 53 H LIG 1 2.239 -2.130 -1.243 1.00 0.00 H -HETATM 54 H LIG 1 1.044 1.992 -0.648 1.00 0.00 H -HETATM 55 H LIG 1 0.715 -2.371 0.029 1.00 0.00 H -HETATM 56 H LIG 1 -2.569 -0.897 -0.699 1.00 0.00 H -HETATM 57 H LIG 1 -0.346 -4.305 0.716 1.00 0.00 H -HETATM 58 H LIG 1 -2.454 -5.488 1.145 1.00 0.00 H -HETATM 59 H LIG 1 -5.733 -2.504 -0.436 1.00 0.00 H -HETATM 60 H LIG 1 -5.619 -4.011 1.442 1.00 0.00 H -HETATM 61 H LIG 1 -4.784 -5.549 1.252 1.00 0.00 H -HETATM 62 H LIG 1 -5.505 -4.785 -0.166 1.00 0.00 H -HETATM 63 H LIG 1 -6.394 3.083 -0.152 1.00 0.00 H -HETATM 64 H LIG 1 -7.971 1.273 -0.772 1.00 0.00 H -HETATM 65 H LIG 1 -2.652 1.255 1.789 1.00 0.00 H -HETATM 66 H LIG 1 -4.528 4.245 -0.703 1.00 0.00 H -HETATM 67 H LIG 1 -0.944 2.939 2.365 1.00 0.00 H -HETATM 68 H LIG 1 -1.136 5.226 1.373 1.00 0.00 H -CONECT 1 21 -CONECT 2 9 10 13 -CONECT 3 11 12 14 -CONECT 4 21 22 55 -CONECT 5 23 29 59 -CONECT 6 29 30 -CONECT 7 29 33 -CONECT 8 35 37 -CONECT 9 2 11 38 39 -CONECT 9 -CONECT 10 2 12 40 41 -CONECT 10 -CONECT 11 3 9 42 43 -CONECT 11 -CONECT 12 3 10 44 45 -CONECT 12 -CONECT 13 2 15 46 47 -CONECT 13 -CONECT 14 3 48 49 50 -CONECT 14 -CONECT 15 13 16 17 -CONECT 16 15 18 51 -CONECT 17 15 19 52 -CONECT 18 16 20 53 -CONECT 19 17 20 54 -CONECT 20 18 19 21 -CONECT 21 1 4 20 -CONECT 22 4 24 26 -CONECT 23 5 24 25 -CONECT 24 22 23 56 -CONECT 25 23 27 28 -CONECT 26 22 27 57 -CONECT 27 25 26 58 -CONECT 28 25 60 61 62 -CONECT 28 -CONECT 29 5 6 7 -CONECT 30 6 31 32 -CONECT 31 30 34 35 -CONECT 32 30 33 63 -CONECT 33 7 32 64 -CONECT 34 31 36 65 -CONECT 35 8 31 66 -CONECT 36 34 37 67 -CONECT 37 8 36 68 -CONECT 38 9 -CONECT 39 9 -CONECT 40 10 -CONECT 41 10 -CONECT 42 11 -CONECT 43 11 -CONECT 44 12 -CONECT 45 12 -CONECT 46 13 -CONECT 47 13 -CONECT 48 14 -CONECT 49 14 -CONECT 50 14 -CONECT 51 16 -CONECT 52 17 -CONECT 53 18 -CONECT 54 19 -CONECT 55 4 -CONECT 56 24 -CONECT 57 26 -CONECT 58 27 -CONECT 59 5 -CONECT 60 28 -CONECT 61 28 -CONECT 62 28 -CONECT 63 32 -CONECT 64 33 -CONECT 65 34 -CONECT 66 35 -CONECT 67 36 -CONECT 68 37 -MASTER 0 0 0 0 0 0 0 0 68 0 68 0 -END +ATOM 1 O LIG 1 -0.828 0.249 -1.042 +ATOM 2 N LIG 1 6.458 0.266 -0.655 +ATOM 3 N1 LIG 1 8.515 -0.162 1.331 +ATOM 4 N2 LIG 1 -0.107 -1.833 -0.233 +ATOM 5 N3 LIG 1 -4.945 -1.888 -0.270 +ATOM 6 N4 LIG 1 -4.375 0.358 0.104 +ATOM 7 N5 LIG 1 -6.608 -0.258 -0.560 +ATOM 8 N6 LIG 1 -2.852 4.834 0.299 +ATOM 9 C LIG 1 6.155 0.324 0.780 +ATOM 10 C1 LIG 1 7.849 0.663 -0.902 +ATOM 11 C2 LIG 1 7.123 -0.558 1.577 +ATOM 12 C3 LIG 1 8.818 -0.217 -0.105 +ATOM 13 C4 LIG 1 5.535 1.108 -1.415 +ATOM 14 C5 LIG 1 9.436 -1.005 2.089 +ATOM 15 C6 LIG 1 4.104 0.676 -1.235 +ATOM 16 C7 LIG 1 3.783 -0.672 -1.305 +ATOM 17 C8 LIG 1 3.126 1.633 -1.002 +ATOM 18 C9 LIG 1 2.457 -1.071 -1.139 +ATOM 19 C10 LIG 1 1.800 1.234 -0.836 +ATOM 20 C11 LIG 1 1.465 -0.118 -0.905 +ATOM 21 C12 LIG 1 0.083 -0.535 -0.730 +ATOM 22 C13 LIG 1 -1.324 -2.513 0.015 +ATOM 23 C14 LIG 1 -3.721 -2.541 -0.003 +ATOM 24 C15 LIG 1 -2.523 -1.871 -0.246 +ATOM 25 C16 LIG 1 -3.703 -3.843 0.498 +ATOM 26 C17 LIG 1 -1.288 -3.804 0.512 +ATOM 27 C18 LIG 1 -2.487 -4.474 0.756 +ATOM 28 C19 LIG 1 -4.972 -4.584 0.769 +ATOM 29 C20 LIG 1 -5.327 -0.534 -0.241 +ATOM 30 C21 LIG 1 -4.775 1.646 0.123 +ATOM 31 C22 LIG 1 -3.756 2.599 0.491 +ATOM 32 C23 LIG 1 -6.057 2.055 -0.184 +ATOM 33 C24 LIG 1 -6.940 1.050 -0.521 +ATOM 34 C25 LIG 1 -2.724 2.249 1.356 +ATOM 35 C26 LIG 1 -3.774 3.893 -0.005 +ATOM 36 C27 LIG 1 -1.757 3.189 1.692 +ATOM 37 C28 LIG 1 -1.865 4.456 1.142 +ATOM 38 H LIG 1 6.216 1.357 1.149 +ATOM 39 H1 LIG 1 5.147 -0.037 1.006 +ATOM 40 H2 LIG 1 8.083 0.554 -1.968 +ATOM 41 H3 LIG 1 8.009 1.718 -0.639 +ATOM 42 H4 LIG 1 6.891 -0.448 2.643 +ATOM 43 H5 LIG 1 6.963 -1.612 1.314 +ATOM 44 H6 LIG 1 8.767 -1.250 -0.476 +ATOM 45 H7 LIG 1 9.838 0.143 -0.283 +ATOM 46 H8 LIG 1 5.655 2.162 -1.129 +ATOM 47 H9 LIG 1 5.762 1.041 -2.487 +ATOM 48 H10 LIG 1 10.471 -0.677 1.937 +ATOM 49 H11 LIG 1 9.364 -2.061 1.802 +ATOM 50 H12 LIG 1 9.236 -0.925 3.163 +ATOM 51 H13 LIG 1 4.536 -1.428 -1.509 +ATOM 52 H14 LIG 1 3.374 2.689 -0.946 +ATOM 53 H15 LIG 1 2.239 -2.130 -1.243 +ATOM 54 H16 LIG 1 1.044 1.992 -0.648 +ATOM 55 H17 LIG 1 0.715 -2.371 0.029 +ATOM 56 H18 LIG 1 -2.569 -0.897 -0.699 +ATOM 57 H19 LIG 1 -0.346 -4.305 0.716 +ATOM 58 H20 LIG 1 -2.454 -5.488 1.145 +ATOM 59 H21 LIG 1 -5.733 -2.504 -0.436 +ATOM 60 H22 LIG 1 -5.619 -4.011 1.442 +ATOM 61 H23 LIG 1 -4.784 -5.549 1.252 +ATOM 62 H24 LIG 1 -5.505 -4.785 -0.166 +ATOM 63 H25 LIG 1 -6.394 3.083 -0.152 +ATOM 64 H26 LIG 1 -7.971 1.273 -0.772 +ATOM 65 H27 LIG 1 -2.652 1.255 1.789 +ATOM 66 H28 LIG 1 -4.528 4.245 -0.703 +ATOM 67 H29 LIG 1 -0.944 2.939 2.365 +ATOM 68 H30 LIG 1 -1.136 5.226 1.373 +CONECT 1 21 +CONECT 2 9 10 13 +CONECT 3 11 12 14 +CONECT 4 21 22 55 +CONECT 5 23 29 59 +CONECT 6 29 30 +CONECT 7 29 33 +CONECT 8 35 37 +CONECT 9 2 11 38 39 +CONECT 10 2 12 40 41 +CONECT 11 3 9 42 43 +CONECT 12 3 10 44 45 +CONECT 13 2 15 46 47 +CONECT 14 3 48 49 50 +CONECT 15 13 16 17 +CONECT 16 15 18 51 +CONECT 17 15 19 52 +CONECT 18 16 20 53 +CONECT 19 17 20 54 +CONECT 20 18 19 21 +CONECT 21 1 4 20 +CONECT 22 4 24 26 +CONECT 23 5 24 25 +CONECT 24 22 23 56 +CONECT 25 23 27 28 +CONECT 26 22 27 57 +CONECT 27 25 26 58 +CONECT 28 25 60 61 62 +CONECT 29 5 6 7 +CONECT 30 6 31 32 +CONECT 31 30 34 35 +CONECT 32 30 33 63 +CONECT 33 7 32 64 +CONECT 34 31 36 65 +CONECT 35 8 31 66 +CONECT 36 34 37 67 +CONECT 37 8 36 68 +CONECT 38 9 +CONECT 39 9 +CONECT 40 10 +CONECT 41 10 +CONECT 42 11 +CONECT 43 11 +CONECT 44 12 +CONECT 45 12 +CONECT 46 13 +CONECT 47 13 +CONECT 48 14 +CONECT 49 14 +CONECT 50 14 +CONECT 51 16 +CONECT 52 17 +CONECT 53 18 +CONECT 54 19 +CONECT 55 4 +CONECT 56 24 +CONECT 57 26 +CONECT 58 27 +CONECT 59 5 +CONECT 60 28 +CONECT 61 28 +CONECT 62 28 +CONECT 63 32 +CONECT 64 33 +CONECT 65 34 +CONECT 66 35 +CONECT 67 36 +CONECT 68 37 diff --git a/openmoltools/chemicals/proteins/T4-lysozyme-L99A-p-xylene-implicit.pdb b/openmoltools/chemicals/proteins/T4-lysozyme-L99A-p-xylene-implicit.pdb new file mode 100644 index 0000000..9d52105 --- /dev/null +++ b/openmoltools/chemicals/proteins/T4-lysozyme-L99A-p-xylene-implicit.pdb @@ -0,0 +1,2625 @@ +REMARK +ATOM 1 N MET 1 59.470 35.630 24.910 +ATOM 2 H1 MET 1 58.699 35.066 25.237 +ATOM 3 H2 MET 1 59.893 36.091 25.703 +ATOM 4 H3 MET 1 60.038 35.074 24.287 +ATOM 5 CA MET 1 58.900 36.760 24.040 +ATOM 6 HA MET 1 59.167 37.709 24.505 +ATOM 7 CB MET 1 59.430 36.760 22.550 +ATOM 8 2HB MET 1 60.495 36.531 22.568 +ATOM 9 3HB MET 1 58.901 35.981 22.001 +ATOM 10 CG MET 1 59.220 38.050 21.890 +ATOM 11 2HG MET 1 59.642 37.933 20.892 +ATOM 12 3HG MET 1 58.138 38.161 21.816 +ATOM 13 SD MET 1 59.900 39.490 22.640 +ATOM 14 CE MET 1 61.720 39.330 22.270 +ATOM 15 1HE MET 1 61.871 39.307 21.191 +ATOM 16 2HE MET 1 62.254 40.181 22.693 +ATOM 17 3HE MET 1 62.101 38.408 22.709 +ATOM 18 C MET 1 57.360 36.850 24.180 +ATOM 19 O MET 1 56.820 35.760 24.040 +ATOM 20 N ASN 2 56.880 38.010 24.600 +ATOM 21 H ASN 2 57.535 38.777 24.644 +ATOM 22 CA ASN 2 55.550 38.210 25.140 +ATOM 23 HA ASN 2 54.816 37.798 24.448 +ATOM 24 CB ASN 2 55.380 37.510 26.520 +ATOM 25 2HB ASN 2 54.297 37.386 26.501 +ATOM 26 3HB ASN 2 55.853 36.544 26.696 +ATOM 27 CG ASN 2 55.740 38.440 27.660 +ATOM 28 OD1 ASN 2 54.860 39.090 28.240 +ATOM 29 ND2 ASN 2 57.010 38.750 27.850 +ATOM 30 1HD2 ASN 2 57.268 39.369 28.605 +ATOM 31 2HD2 ASN 2 57.717 38.367 27.239 +ATOM 32 C ASN 2 55.170 39.740 25.160 +ATOM 33 O ASN 2 56.060 40.560 24.890 +ATOM 34 N ILE 3 53.940 40.230 25.550 +ATOM 35 H ILE 3 53.233 39.524 25.699 +ATOM 36 CA ILE 3 53.540 41.620 25.590 +ATOM 37 HA ILE 3 53.712 42.044 24.601 +ATOM 38 CB ILE 3 52.010 41.710 25.940 +ATOM 39 HB ILE 3 51.493 41.017 25.276 +ATOM 40 CG2 ILE 3 51.660 41.370 27.420 +ATOM 41 1HG2 ILE 3 52.176 42.063 28.084 +ATOM 42 2HG2 ILE 3 50.584 41.458 27.569 +ATOM 43 3HG2 ILE 3 51.975 40.351 27.643 +ATOM 44 CG1 ILE 3 51.430 43.140 25.760 +ATOM 45 2HG1 ILE 3 50.422 43.149 26.176 +ATOM 46 3HG1 ILE 3 52.060 43.831 26.321 +ATOM 47 CD1 ILE 3 51.380 43.570 24.300 +ATOM 48 1HD1 ILE 3 50.750 42.880 23.739 +ATOM 49 2HD1 ILE 3 50.967 44.576 24.231 +ATOM 50 3HD1 ILE 3 52.387 43.562 23.884 +ATOM 51 C ILE 3 54.380 42.540 26.440 +ATOM 52 O ILE 3 54.530 43.710 26.150 +ATOM 53 N PHE 4 54.810 42.100 27.630 +ATOM 54 H PHE 4 54.598 41.164 27.945 +ATOM 55 CA PHE 4 55.490 42.980 28.530 +ATOM 56 HA PHE 4 54.962 43.930 28.609 +ATOM 57 CB PHE 4 55.540 42.330 29.920 +ATOM 58 2HB PHE 4 55.877 41.297 29.834 +ATOM 59 3HB PHE 4 56.250 42.894 30.525 +ATOM 60 CG PHE 4 54.280 42.300 30.670 +ATOM 61 CD1 PHE 4 53.970 43.400 31.430 +ATOM 62 HD1 PHE 4 54.725 44.178 31.539 +ATOM 63 CE1 PHE 4 52.720 43.540 32.060 +ATOM 64 HE1 PHE 4 52.545 44.431 32.663 +ATOM 65 CZ PHE 4 51.720 42.580 31.930 +ATOM 66 HZ PHE 4 50.700 42.676 32.301 +ATOM 67 CE2 PHE 4 52.120 41.400 31.250 +ATOM 68 HE2 PHE 4 51.398 40.584 31.217 +ATOM 69 CD2 PHE 4 53.390 41.250 30.630 +ATOM 70 HD2 PHE 4 53.647 40.315 30.133 +ATOM 71 C PHE 4 57.000 43.400 27.980 +ATOM 72 O PHE 4 57.520 44.490 28.200 +ATOM 73 N GLU 5 57.580 42.510 27.150 +ATOM 74 H GLU 5 57.127 41.609 27.200 +ATOM 75 CA GLU 5 58.810 42.650 26.270 +ATOM 76 HA GLU 5 59.619 43.140 26.812 +ATOM 77 CB GLU 5 59.260 41.300 25.870 +ATOM 78 2HB GLU 5 58.426 40.724 25.468 +ATOM 79 3HB GLU 5 60.048 41.368 25.120 +ATOM 80 CG GLU 5 59.800 40.610 27.110 +ATOM 81 2HG GLU 5 60.547 41.293 27.514 +ATOM 82 3HG GLU 5 59.050 40.400 27.873 +ATOM 83 CD GLU 5 60.490 39.280 26.680 +ATOM 84 OE1 GLU 5 59.910 38.200 26.980 +ATOM 85 OE2 GLU 5 61.620 39.310 26.160 +ATOM 86 C GLU 5 58.560 43.550 25.070 +ATOM 87 O GLU 5 59.200 44.610 24.890 +ATOM 88 N MET 6 57.630 43.140 24.210 +ATOM 89 H MET 6 57.428 42.151 24.239 +ATOM 90 CA MET 6 56.990 43.950 23.170 +ATOM 91 HA MET 6 57.665 44.010 22.316 +ATOM 92 CB MET 6 55.660 43.380 22.700 +ATOM 93 2HB MET 6 55.761 42.295 22.678 +ATOM 94 3HB MET 6 54.908 43.659 23.438 +ATOM 95 CG MET 6 55.230 43.880 21.320 +ATOM 96 2HG MET 6 55.253 44.969 21.356 +ATOM 97 3HG MET 6 55.974 43.525 20.607 +ATOM 98 SD MET 6 53.600 43.340 20.790 +ATOM 99 CE MET 6 53.740 43.690 18.980 +ATOM 100 1HE MET 6 54.562 43.110 18.560 +ATOM 101 2HE MET 6 52.810 43.414 18.483 +ATOM 102 3HE MET 6 53.931 44.752 18.829 +ATOM 103 C MET 6 56.820 45.460 23.570 +ATOM 104 O MET 6 57.300 46.260 22.770 +ATOM 105 N LEU 7 56.130 45.700 24.700 +ATOM 106 H LEU 7 55.679 44.951 25.205 +ATOM 107 CA LEU 7 55.900 47.060 25.140 +ATOM 108 HA LEU 7 55.673 47.697 24.285 +ATOM 109 CB LEU 7 54.700 47.100 26.120 +ATOM 110 2HB LEU 7 54.825 46.329 26.881 +ATOM 111 3HB LEU 7 54.718 48.082 26.592 +ATOM 112 CG LEU 7 53.420 46.910 25.440 +ATOM 113 HG LEU 7 53.444 46.045 24.778 +ATOM 114 CD1 LEU 7 52.440 46.680 26.510 +ATOM 115 1HD1 LEU 7 52.415 47.545 27.173 +ATOM 116 2HD1 LEU 7 51.453 46.529 26.073 +ATOM 117 3HD1 LEU 7 52.724 45.795 27.080 +ATOM 118 CD2 LEU 7 52.960 48.090 24.650 +ATOM 119 1HD2 LEU 7 53.697 48.323 23.881 +ATOM 120 2HD2 LEU 7 52.004 47.862 24.179 +ATOM 121 3HD2 LEU 7 52.843 48.948 25.312 +ATOM 122 C LEU 7 57.140 47.690 25.710 +ATOM 123 O LEU 7 57.400 48.870 25.480 +ATOM 124 N ARG 8 58.010 46.960 26.450 +ATOM 125 H ARG 8 57.695 46.020 26.642 +ATOM 126 CA ARG 8 59.290 47.410 27.050 +ATOM 127 HA ARG 8 59.111 48.270 27.695 +ATOM 128 CB ARG 8 59.920 46.290 27.890 +ATOM 129 2HB ARG 8 59.198 46.049 28.670 +ATOM 130 3HB ARG 8 60.033 45.435 27.224 +ATOM 131 CG ARG 8 61.270 46.620 28.530 +ATOM 132 2HG ARG 8 61.553 45.748 29.119 +ATOM 133 3HG ARG 8 61.976 46.749 27.710 +ATOM 134 CD ARG 8 61.290 47.850 29.410 +ATOM 135 2HD ARG 8 60.785 48.682 28.919 +ATOM 136 3HD ARG 8 60.808 47.646 30.366 +ATOM 137 NE ARG 8 62.690 48.230 29.660 +ATOM 138 HE ARG 8 63.014 47.814 30.521 +ATOM 139 CZ ARG 8 63.550 48.920 28.930 +ATOM 140 NH1 ARG 8 63.220 49.450 27.770 +ATOM 141 1HH1 ARG 8 62.282 49.334 27.414 +ATOM 142 2HH1 ARG 8 63.906 49.970 27.242 +ATOM 143 NH2 ARG 8 64.710 49.160 29.400 +ATOM 144 1HH2 ARG 8 64.959 48.823 30.319 +ATOM 145 2HH2 ARG 8 65.375 49.686 28.851 +ATOM 146 C ARG 8 60.260 47.910 25.910 +ATOM 147 O ARG 8 61.030 48.800 25.990 +ATOM 148 N ILE 9 60.220 47.120 24.810 +ATOM 149 H ILE 9 59.718 46.243 24.819 +ATOM 150 CA ILE 9 60.970 47.480 23.600 +ATOM 151 HA ILE 9 61.996 47.814 23.752 +ATOM 152 CB ILE 9 60.970 46.150 22.730 +ATOM 153 HB ILE 9 59.963 45.733 22.723 +ATOM 154 CG2 ILE 9 61.420 46.450 21.260 +ATOM 155 1HG2 ILE 9 62.427 46.867 21.266 +ATOM 156 2HG2 ILE 9 61.413 45.526 20.682 +ATOM 157 3HG2 ILE 9 60.733 47.166 20.808 +ATOM 158 CG1 ILE 9 61.850 45.060 23.400 +ATOM 159 2HG1 ILE 9 62.909 45.302 23.315 +ATOM 160 3HG1 ILE 9 61.590 44.935 24.451 +ATOM 161 CD1 ILE 9 61.560 43.750 22.640 +ATOM 162 1HD1 ILE 9 61.821 43.874 21.589 +ATOM 163 2HD1 ILE 9 62.153 42.942 23.068 +ATOM 164 3HD1 ILE 9 60.501 43.507 22.725 +ATOM 165 C ILE 9 60.330 48.700 22.900 +ATOM 166 O ILE 9 61.090 49.550 22.490 +ATOM 167 N ASP 10 59.010 48.850 22.730 +ATOM 168 H ASP 10 58.425 48.113 23.097 +ATOM 169 CA ASP 10 58.390 49.900 21.990 +ATOM 170 HA ASP 10 58.958 50.069 21.075 +ATOM 171 CB ASP 10 56.930 49.570 21.610 +ATOM 172 2HB ASP 10 56.585 48.910 22.406 +ATOM 173 3HB ASP 10 56.323 50.476 21.601 +ATOM 174 CG ASP 10 56.800 48.860 20.270 +ATOM 175 OD1 ASP 10 57.640 49.170 19.350 +ATOM 176 OD2 ASP 10 55.850 48.090 20.140 +ATOM 177 C ASP 10 58.440 51.260 22.680 +ATOM 178 O ASP 10 58.630 52.330 22.090 +ATOM 179 N GLU 11 58.290 51.240 24.000 +ATOM 180 H GLU 11 58.286 50.349 24.476 +ATOM 181 CA GLU 11 58.170 52.480 24.820 +ATOM 182 HA GLU 11 57.732 53.274 24.214 +ATOM 183 CB GLU 11 57.270 52.250 26.060 +ATOM 184 2HB GLU 11 57.783 51.494 26.654 +ATOM 185 3HB GLU 11 57.272 53.197 26.599 +ATOM 186 CG GLU 11 55.830 51.810 25.810 +ATOM 187 2HG GLU 11 55.995 50.989 25.112 +ATOM 188 3HG GLU 11 55.384 51.423 26.726 +ATOM 189 CD GLU 11 54.890 52.830 25.180 +ATOM 190 OE1 GLU 11 55.130 54.060 25.290 +ATOM 191 OE2 GLU 11 53.840 52.430 24.680 +ATOM 192 C GLU 11 59.600 52.840 25.320 +ATOM 193 O GLU 11 60.150 53.870 24.910 +ATOM 194 N GLY 12 60.370 51.940 25.920 +ATOM 195 H GLY 12 60.032 50.988 25.924 +ATOM 196 CA GLY 12 61.680 52.230 26.580 +ATOM 197 2HA GLY 12 62.418 51.517 26.212 +ATOM 198 3HA GLY 12 61.986 53.241 26.310 +ATOM 199 C GLY 12 61.600 52.120 28.150 +ATOM 200 O GLY 12 60.700 51.550 28.710 +ATOM 201 N LEU 13 62.600 52.760 28.870 +ATOM 202 H LEU 13 63.347 53.185 28.339 +ATOM 203 CA LEU 13 62.620 52.890 30.280 +ATOM 204 HA LEU 13 61.600 52.845 30.661 +ATOM 205 CB LEU 13 63.430 51.780 30.930 +ATOM 206 2HB LEU 13 62.918 50.834 30.754 +ATOM 207 3HB LEU 13 64.367 51.795 30.373 +ATOM 208 CG LEU 13 63.720 51.930 32.410 +ATOM 209 HG LEU 13 64.328 52.831 32.487 +ATOM 210 CD1 LEU 13 62.530 52.030 33.380 +ATOM 211 1HD1 LEU 13 61.922 51.129 33.304 +ATOM 212 2HD1 LEU 13 62.900 52.133 34.400 +ATOM 213 3HD1 LEU 13 61.924 52.899 33.124 +ATOM 214 CD2 LEU 13 64.440 50.690 32.880 +ATOM 215 1HD2 LEU 13 65.372 50.579 32.326 +ATOM 216 2HD2 LEU 13 64.658 50.777 33.944 +ATOM 217 3HD2 LEU 13 63.810 49.817 32.709 +ATOM 218 C LEU 13 63.300 54.220 30.610 +ATOM 219 O LEU 13 64.410 54.440 30.100 +ATOM 220 N ARG 14 62.640 55.140 31.290 +ATOM 221 H ARG 14 61.695 54.891 31.545 +ATOM 222 CA ARG 14 63.120 56.440 31.650 +ATOM 223 HA ARG 14 64.205 56.412 31.747 +ATOM 224 CB ARG 14 62.750 57.480 30.590 +ATOM 225 2HB ARG 14 61.666 57.585 30.548 +ATOM 226 3HB ARG 14 63.198 58.439 30.851 +ATOM 227 CG ARG 14 63.270 57.030 29.230 +ATOM 228 2HG ARG 14 64.338 56.835 29.325 +ATOM 229 3HG ARG 14 62.756 56.107 28.961 +ATOM 230 CD ARG 14 63.040 58.070 28.150 +ATOM 231 2HD ARG 14 63.592 57.765 27.261 +ATOM 232 3HD ARG 14 61.974 58.096 27.924 +ATOM 233 NE ARG 14 63.470 59.410 28.530 +ATOM 234 HE ARG 14 63.631 59.569 29.514 +ATOM 235 CZ ARG 14 63.430 60.430 27.740 +ATOM 236 NH1 ARG 14 63.260 60.290 26.460 +ATOM 237 1HH1 ARG 14 63.156 59.366 26.066 +ATOM 238 2HH1 ARG 14 63.233 61.106 25.865 +ATOM 239 NH2 ARG 14 63.790 61.560 28.160 +ATOM 240 1HH2 ARG 14 64.108 61.663 29.113 +ATOM 241 2HH2 ARG 14 63.759 62.358 27.542 +ATOM 242 C ARG 14 62.540 56.780 32.960 +ATOM 243 O ARG 14 61.330 56.670 33.140 +ATOM 244 N LEU 15 63.420 56.830 33.960 +ATOM 245 H LEU 15 64.360 56.592 33.678 +ATOM 246 CA LEU 15 63.160 57.040 35.360 +ATOM 247 HA LEU 15 62.359 56.377 35.687 +ATOM 248 CB LEU 15 64.400 56.750 36.190 +ATOM 249 2HB LEU 15 65.233 57.309 35.764 +ATOM 250 3HB LEU 15 64.230 57.078 37.216 +ATOM 251 CG LEU 15 64.740 55.210 36.180 +ATOM 252 HG LEU 15 64.978 54.934 35.153 +ATOM 253 CD1 LEU 15 65.910 54.840 37.090 +ATOM 254 1HD1 LEU 15 65.673 55.115 38.118 +ATOM 255 2HD1 LEU 15 66.089 53.766 37.034 +ATOM 256 3HD1 LEU 15 66.804 55.374 36.768 +ATOM 257 CD2 LEU 15 63.530 54.330 36.640 +ATOM 258 1HD2 LEU 15 62.686 54.493 35.970 +ATOM 259 2HD2 LEU 15 63.815 53.278 36.616 +ATOM 260 3HD2 LEU 15 63.245 54.605 37.655 +ATOM 261 C LEU 15 62.560 58.450 35.630 +ATOM 262 O LEU 15 61.740 58.610 36.540 +ATOM 263 N LYS 16 63.020 59.560 35.000 +ATOM 264 H LYS 16 63.863 59.430 34.459 +ATOM 265 CA LYS 16 62.410 60.900 35.030 +ATOM 266 HA LYS 16 62.077 61.206 36.022 +ATOM 267 CB LYS 16 63.580 61.810 34.600 +ATOM 268 2HB LYS 16 64.371 61.579 35.314 +ATOM 269 3HB LYS 16 63.859 61.435 33.615 +ATOM 270 CG LYS 16 63.380 63.340 34.530 +ATOM 271 2HG LYS 16 62.887 63.568 33.585 +ATOM 272 3HG LYS 16 62.731 63.629 35.357 +ATOM 273 CD LYS 16 64.700 64.120 34.620 +ATOM 274 2HD LYS 16 65.354 63.783 33.816 +ATOM 275 3HD LYS 16 64.483 65.180 34.491 +ATOM 276 CE LYS 16 65.400 63.900 35.980 +ATOM 277 2HE LYS 16 64.743 64.313 36.746 +ATOM 278 3HE LYS 16 65.489 62.823 36.121 +ATOM 279 NZ LYS 16 66.750 64.530 36.090 +ATOM 280 1HZ LYS 16 66.667 65.528 35.960 +ATOM 281 2HZ LYS 16 67.137 64.340 37.004 +ATOM 282 3HZ LYS 16 67.359 64.147 35.381 +ATOM 283 C LYS 16 61.250 61.050 34.100 +ATOM 284 O LYS 16 61.250 60.360 33.070 +ATOM 285 N ILE 17 60.330 61.990 34.390 +ATOM 286 H ILE 17 60.392 62.350 35.332 +ATOM 287 CA ILE 17 59.220 62.500 33.500 +ATOM 288 HA ILE 17 58.516 61.685 33.335 +ATOM 289 CB ILE 17 58.480 63.700 34.110 +ATOM 290 HB ILE 17 59.162 64.538 34.253 +ATOM 291 CG2 ILE 17 57.380 64.100 33.130 +ATOM 292 1HG2 ILE 17 56.698 63.262 32.987 +ATOM 293 2HG2 ILE 17 56.830 64.952 33.529 +ATOM 294 3HG2 ILE 17 57.826 64.372 32.173 +ATOM 295 CG1 ILE 17 57.880 63.310 35.460 +ATOM 296 2HG1 ILE 17 57.098 62.597 35.200 +ATOM 297 3HG1 ILE 17 58.693 62.788 35.964 +ATOM 298 CD1 ILE 17 57.300 64.390 36.400 +ATOM 299 1HD1 ILE 17 56.486 64.912 35.896 +ATOM 300 2HD1 ILE 17 56.922 63.918 37.307 +ATOM 301 3HD1 ILE 17 58.082 65.103 36.661 +ATOM 302 C ILE 17 59.750 62.890 32.120 +ATOM 303 O ILE 17 60.590 63.760 31.930 +ATOM 304 N TYR 18 59.310 62.130 31.140 +ATOM 305 H TYR 18 58.907 61.230 31.357 +ATOM 306 CA TYR 18 59.450 62.520 29.690 +ATOM 307 HA TYR 18 59.986 63.462 29.576 +ATOM 308 CB TYR 18 60.270 61.400 29.010 +ATOM 309 2HB TYR 18 60.467 61.862 28.042 +ATOM 310 3HB TYR 18 61.197 61.344 29.581 +ATOM 311 CG TYR 18 59.720 60.000 28.800 +ATOM 312 CD1 TYR 18 59.470 59.130 29.850 +ATOM 313 HD1 TYR 18 59.649 59.511 30.855 +ATOM 314 CE1 TYR 18 59.010 57.820 29.670 +ATOM 315 HE1 TYR 18 58.844 57.165 30.525 +ATOM 316 CZ TYR 18 58.740 57.360 28.370 +ATOM 317 OH TYR 18 58.220 56.100 28.150 +ATOM 318 HH TYR 18 58.075 55.607 28.961 +ATOM 319 CE2 TYR 18 59.030 58.200 27.260 +ATOM 320 HE2 TYR 18 58.885 57.835 26.243 +ATOM 321 CD2 TYR 18 59.510 59.520 27.480 +ATOM 322 HD2 TYR 18 59.720 60.172 26.632 +ATOM 323 C TYR 18 58.040 62.710 29.120 +ATOM 324 O TYR 18 57.080 62.760 29.930 +ATOM 325 N LYS 19 57.830 62.750 27.840 +ATOM 326 H LYS 19 58.601 62.699 27.190 +ATOM 327 CA LYS 19 56.470 62.830 27.300 +ATOM 328 HA LYS 19 55.794 62.707 28.146 +ATOM 329 CB LYS 19 56.090 64.120 26.550 +ATOM 330 2HB LYS 19 56.827 64.230 25.754 +ATOM 331 3HB LYS 19 55.109 63.932 26.113 +ATOM 332 CG LYS 19 56.040 65.420 27.390 +ATOM 333 2HG LYS 19 55.727 65.114 28.388 +ATOM 334 3HG LYS 19 57.066 65.786 27.428 +ATOM 335 CD LYS 19 55.090 66.570 26.870 +ATOM 336 2HD LYS 19 55.209 66.598 25.787 +ATOM 337 3HD LYS 19 54.074 66.262 27.116 +ATOM 338 CE LYS 19 55.360 67.990 27.460 +ATOM 339 2HE LYS 19 54.823 68.116 28.400 +ATOM 340 3HE LYS 19 56.427 68.131 27.630 +ATOM 341 NZ LYS 19 54.890 68.970 26.500 +ATOM 342 1HZ LYS 19 53.901 68.840 26.343 +ATOM 343 2HZ LYS 19 55.054 69.899 26.860 +ATOM 344 3HZ LYS 19 55.388 68.854 25.629 +ATOM 345 C LYS 19 56.240 61.690 26.230 +ATOM 346 O LYS 19 57.150 61.180 25.600 +ATOM 347 N ASP 20 54.990 61.370 25.970 +ATOM 348 H ASP 20 54.307 61.692 26.641 +ATOM 349 CA ASP 20 54.540 60.480 24.890 +ATOM 350 HA ASP 20 55.233 59.641 24.825 +ATOM 351 CB ASP 20 53.150 59.940 25.100 +ATOM 352 2HB ASP 20 53.075 58.945 24.661 +ATOM 353 3HB ASP 20 53.073 59.864 26.185 +ATOM 354 CG ASP 20 52.040 60.800 24.580 +ATOM 355 OD1 ASP 20 52.160 62.020 24.720 +ATOM 356 OD2 ASP 20 51.120 60.170 23.970 +ATOM 357 C ASP 20 54.680 61.120 23.510 +ATOM 358 O ASP 20 54.810 62.340 23.340 +ATOM 359 N THR 21 54.410 60.330 22.480 +ATOM 360 H THR 21 54.238 59.357 22.690 +ATOM 361 CA THR 21 54.490 60.740 21.050 +ATOM 362 HA THR 21 55.432 61.279 20.949 +ATOM 363 CB THR 21 54.510 59.560 20.120 +ATOM 364 HB THR 21 54.573 59.950 19.104 +ATOM 365 CG2 THR 21 55.630 58.630 20.360 +ATOM 366 1HG2 THR 21 55.567 58.239 21.376 +ATOM 367 2HG2 THR 21 55.576 57.805 19.650 +ATOM 368 3HG2 THR 21 56.575 59.158 20.232 +ATOM 369 OG1 THR 21 53.370 58.770 20.320 +ATOM 370 1HG THR 21 53.392 58.019 19.722 +ATOM 371 C THR 21 53.420 61.760 20.580 +ATOM 372 O THR 21 53.510 62.420 19.550 +ATOM 373 N GLU 22 52.370 61.890 21.420 +ATOM 374 H GLU 22 52.141 61.163 22.082 +ATOM 375 CA GLU 22 51.390 63.000 21.220 +ATOM 376 HA GLU 22 51.364 63.236 20.156 +ATOM 377 CB GLU 22 49.950 62.670 21.690 +ATOM 378 2HB GLU 22 50.024 62.364 22.734 +ATOM 379 3HB GLU 22 49.380 63.596 21.623 +ATOM 380 CG GLU 22 49.270 61.620 20.920 +ATOM 381 2HG GLU 22 49.977 60.796 20.823 +ATOM 382 3HG GLU 22 48.439 61.312 21.555 +ATOM 383 CD GLU 22 48.730 62.010 19.510 +ATOM 384 OE1 GLU 22 49.320 62.760 18.700 +ATOM 385 OE2 GLU 22 47.650 61.550 19.100 +ATOM 386 C GLU 22 51.780 64.410 21.720 +ATOM 387 O GLU 22 51.850 65.320 20.940 +ATOM 388 N GLY 23 52.120 64.480 23.040 +ATOM 389 H GLY 23 51.935 63.652 23.587 +ATOM 390 CA GLY 23 52.700 65.600 23.690 +ATOM 391 2HA GLY 23 53.783 65.532 23.588 +ATOM 392 3HA GLY 23 52.345 66.505 23.196 +ATOM 393 C GLY 23 52.350 65.670 25.150 +ATOM 394 O GLY 23 52.190 66.800 25.620 +ATOM 395 N TYR 24 52.440 64.580 25.870 +ATOM 396 H TYR 24 52.868 63.735 25.520 +ATOM 397 CA TYR 24 51.870 64.560 27.200 +ATOM 398 HA TYR 24 51.709 65.573 27.570 +ATOM 399 CB TYR 24 50.510 63.840 27.130 +ATOM 400 2HB TYR 24 50.666 62.779 26.934 +ATOM 401 3HB TYR 24 50.167 63.972 28.156 +ATOM 402 CG TYR 24 49.450 64.390 26.160 +ATOM 403 CD1 TYR 24 49.030 65.710 26.110 +ATOM 404 HD1 TYR 24 49.508 66.465 26.734 +ATOM 405 CE1 TYR 24 47.960 66.080 25.230 +ATOM 406 HE1 TYR 24 47.600 67.108 25.181 +ATOM 407 CZ TYR 24 47.440 65.120 24.370 +ATOM 408 OH TYR 24 46.340 65.580 23.700 +ATOM 409 HH TYR 24 46.110 66.483 23.932 +ATOM 410 CE2 TYR 24 47.950 63.840 24.300 +ATOM 411 HE2 TYR 24 47.564 63.115 23.583 +ATOM 412 CD2 TYR 24 48.980 63.480 25.170 +ATOM 413 HD2 TYR 24 49.435 62.492 25.097 +ATOM 414 C TYR 24 52.810 63.850 28.250 +ATOM 415 O TYR 24 53.450 62.890 27.930 +ATOM 416 N TYR 25 52.810 64.360 29.440 +ATOM 417 H TYR 25 52.183 65.131 29.622 +ATOM 418 CA TYR 25 53.680 63.940 30.480 +ATOM 419 HA TYR 25 54.702 63.887 30.104 +ATOM 420 CB TYR 25 53.640 64.930 31.660 +ATOM 421 2HB TYR 25 52.628 65.019 32.055 +ATOM 422 3HB TYR 25 54.271 64.425 32.391 +ATOM 423 CG TYR 25 54.200 66.320 31.380 +ATOM 424 CD1 TYR 25 55.570 66.460 31.110 +ATOM 425 HD1 TYR 25 56.215 65.584 31.180 +ATOM 426 CE1 TYR 25 56.120 67.720 30.750 +ATOM 427 HE1 TYR 25 57.189 67.798 30.553 +ATOM 428 CZ TYR 25 55.310 68.860 30.680 +ATOM 429 OH TYR 25 55.870 70.020 30.400 +ATOM 430 HH TYR 25 56.819 69.956 30.268 +ATOM 431 CE2 TYR 25 53.900 68.720 30.880 +ATOM 432 HE2 TYR 25 53.221 69.562 30.747 +ATOM 433 CD2 TYR 25 53.390 67.450 31.260 +ATOM 434 HD2 TYR 25 52.327 67.330 31.471 +ATOM 435 C TYR 25 53.420 62.500 31.060 +ATOM 436 O TYR 25 52.270 62.120 31.250 +ATOM 437 N THR 26 54.550 61.770 31.090 +ATOM 438 H THR 26 55.387 62.330 31.169 +ATOM 439 CA THR 26 54.690 60.310 31.070 +ATOM 440 HA THR 26 53.786 59.790 31.387 +ATOM 441 CB THR 26 54.960 59.970 29.600 +ATOM 442 HB THR 26 55.747 60.656 29.287 +ATOM 443 CG2 THR 26 55.380 58.510 29.260 +ATOM 444 1HG2 THR 26 54.593 57.823 29.572 +ATOM 445 2HG2 THR 26 55.537 58.417 28.185 +ATOM 446 3HG2 THR 26 56.304 58.266 29.784 +ATOM 447 OG1 THR 26 53.800 60.220 28.870 +ATOM 448 1HG THR 26 53.953 60.012 27.945 +ATOM 449 C THR 26 55.880 59.930 31.920 +ATOM 450 O THR 26 56.740 60.800 32.160 +ATOM 451 N ILE 27 56.000 58.670 32.430 +ATOM 452 H ILE 27 55.225 58.024 32.398 +ATOM 453 CA ILE 27 57.200 58.260 33.100 +ATOM 454 HA ILE 27 58.081 58.482 32.499 +ATOM 455 CB ILE 27 57.340 58.940 34.500 +ATOM 456 HB ILE 27 57.185 60.015 34.408 +ATOM 457 CG2 ILE 27 56.280 58.350 35.440 +ATOM 458 1HG2 ILE 27 56.434 57.275 35.533 +ATOM 459 2HG2 ILE 27 56.365 58.815 36.422 +ATOM 460 3HG2 ILE 27 55.287 58.540 35.033 +ATOM 461 CG1 ILE 27 58.700 58.870 35.220 +ATOM 462 2HG1 ILE 27 58.934 57.816 35.371 +ATOM 463 3HG1 ILE 27 59.442 59.316 34.557 +ATOM 464 CD1 ILE 27 58.720 59.590 36.560 +ATOM 465 1HD1 ILE 27 57.979 59.145 37.223 +ATOM 466 2HD1 ILE 27 59.709 59.498 37.008 +ATOM 467 3HD1 ILE 27 58.486 60.644 36.410 +ATOM 468 C ILE 27 57.270 56.700 33.240 +ATOM 469 O ILE 27 56.300 55.950 33.240 +ATOM 470 N GLY 28 58.500 56.270 33.580 +ATOM 471 H GLY 28 59.218 56.973 33.685 +ATOM 472 CA GLY 28 58.870 54.840 33.810 +ATOM 473 2HA GLY 28 59.817 54.809 34.348 +ATOM 474 3HA GLY 28 58.093 54.374 34.416 +ATOM 475 C GLY 28 59.010 54.090 32.550 +ATOM 476 O GLY 28 59.970 54.210 31.790 +ATOM 477 N ILE 29 58.010 53.310 32.170 +ATOM 478 H ILE 29 57.256 53.205 32.833 +ATOM 479 CA ILE 29 57.920 52.580 30.880 +ATOM 480 HA ILE 29 58.508 52.832 29.997 +ATOM 481 CB ILE 29 58.080 51.100 31.190 +ATOM 482 HB ILE 29 57.430 50.871 32.035 +ATOM 483 CG2 ILE 29 57.720 50.170 29.990 +ATOM 484 1HG2 ILE 29 58.370 50.398 29.145 +ATOM 485 2HG2 ILE 29 57.857 49.129 30.283 +ATOM 486 3HG2 ILE 29 56.681 50.332 29.703 +ATOM 487 CG1 ILE 29 59.370 50.730 31.970 +ATOM 488 2HG1 ILE 29 60.219 50.781 31.289 +ATOM 489 3HG1 ILE 29 59.510 51.448 32.779 +ATOM 490 CD1 ILE 29 59.270 49.350 32.540 +ATOM 491 1HD1 ILE 29 59.131 48.632 31.732 +ATOM 492 2HD1 ILE 29 60.185 49.113 33.082 +ATOM 493 3HD1 ILE 29 58.421 49.299 33.222 +ATOM 494 C ILE 29 56.540 52.950 30.340 +ATOM 495 O ILE 29 55.490 52.420 30.710 +ATOM 496 N GLY 30 56.530 53.960 29.520 +ATOM 497 H GLY 30 57.431 54.405 29.422 +ATOM 498 CA GLY 30 55.380 54.510 28.740 +ATOM 499 2HA GLY 30 55.774 55.360 28.183 +ATOM 500 3HA GLY 30 55.086 53.724 28.044 +ATOM 501 C GLY 30 54.150 54.960 29.530 +ATOM 502 O GLY 30 53.240 55.450 28.880 +ATOM 503 N HIE 31 54.110 54.930 30.840 +ATOM 504 H HIE 31 54.922 54.598 31.340 +ATOM 505 CA HIE 31 52.840 55.240 31.640 +ATOM 506 HA HIE 31 51.979 54.758 31.176 +ATOM 507 CB HIE 31 52.980 54.720 33.060 +ATOM 508 2HB HIE 31 52.918 53.632 33.057 +ATOM 509 3HB HIE 31 53.976 55.026 33.379 +ATOM 510 CG HIE 31 52.010 55.210 34.130 +ATOM 511 ND1 HIE 31 50.690 54.750 34.320 +ATOM 512 CE1 HIE 31 50.220 55.560 35.320 +ATOM 513 HE1 HIE 31 49.181 55.453 35.633 +ATOM 514 NE2 HIE 31 51.210 56.400 35.760 +ATOM 515 HE2 HIE 31 51.120 57.049 36.528 +ATOM 516 CD2 HIE 31 52.330 56.230 35.010 +ATOM 517 HD2 HIE 31 53.208 56.850 35.193 +ATOM 518 C HIE 31 52.480 56.680 31.590 +ATOM 519 O HIE 31 53.270 57.420 32.200 +ATOM 520 N LEU 32 51.430 57.070 30.910 +ATOM 521 H LEU 32 51.096 56.329 30.311 +ATOM 522 CA LEU 32 50.800 58.390 30.800 +ATOM 523 HA LEU 32 51.534 59.102 30.423 +ATOM 524 CB LEU 32 49.580 58.380 29.840 +ATOM 525 2HB LEU 32 49.962 58.049 28.874 +ATOM 526 3HB LEU 32 48.910 57.621 30.244 +ATOM 527 CG LEU 32 48.800 59.720 29.660 +ATOM 528 HG LEU 32 48.141 59.856 30.518 +ATOM 529 CD1 LEU 32 49.730 60.880 29.560 +ATOM 530 1HD1 LEU 32 50.389 60.745 28.702 +ATOM 531 2HD1 LEU 32 49.155 61.798 29.435 +ATOM 532 3HD1 LEU 32 50.327 60.947 30.469 +ATOM 533 CD2 LEU 32 47.960 59.680 28.360 +ATOM 534 1HD2 LEU 32 47.247 58.857 28.413 +ATOM 535 2HD2 LEU 32 47.421 60.620 28.246 +ATOM 536 3HD2 LEU 32 48.620 59.534 27.505 +ATOM 537 C LEU 32 50.480 58.920 32.200 +ATOM 538 O LEU 32 49.490 58.450 32.770 +ATOM 539 N LEU 33 51.170 59.870 32.730 +ATOM 540 H LEU 33 52.118 59.997 32.405 +ATOM 541 CA LEU 33 50.740 60.610 33.900 +ATOM 542 HA LEU 33 50.421 59.921 34.683 +ATOM 543 CB LEU 33 51.930 61.480 34.450 +ATOM 544 2HB LEU 33 52.280 62.103 33.627 +ATOM 545 3HB LEU 33 51.478 62.111 35.215 +ATOM 546 CG LEU 33 53.110 60.720 35.050 +ATOM 547 HG LEU 33 53.512 59.953 34.388 +ATOM 548 CD1 LEU 33 54.110 61.810 35.210 +ATOM 549 1HD1 LEU 33 53.709 62.577 35.872 +ATOM 550 2HD1 LEU 33 55.026 61.403 35.639 +ATOM 551 3HD1 LEU 33 54.329 62.249 34.237 +ATOM 552 CD2 LEU 33 52.780 60.090 36.400 +ATOM 553 1HD2 LEU 33 51.956 59.387 36.282 +ATOM 554 2HD2 LEU 33 53.655 59.563 36.779 +ATOM 555 3HD2 LEU 33 52.493 60.870 37.105 +ATOM 556 C LEU 33 49.420 61.410 33.800 +ATOM 557 O LEU 33 48.520 61.160 34.580 +ATOM 558 N THR 34 49.330 62.370 32.940 +ATOM 559 H THR 34 50.139 62.610 32.385 +ATOM 560 CA THR 34 48.070 63.160 32.740 +ATOM 561 HA THR 34 47.297 62.395 32.806 +ATOM 562 CB THR 34 47.840 64.200 33.880 +ATOM 563 HB THR 34 47.611 63.660 34.798 +ATOM 564 CG2 THR 34 49.080 65.080 34.100 +ATOM 565 1HG2 THR 34 49.310 65.621 33.182 +ATOM 566 2HG2 THR 34 48.883 65.792 34.901 +ATOM 567 3HG2 THR 34 49.928 64.452 34.373 +ATOM 568 OG1 THR 34 46.920 65.140 33.540 +ATOM 569 1HG THR 34 46.810 65.757 34.267 +ATOM 570 C THR 34 48.130 63.920 31.390 +ATOM 571 O THR 34 49.230 64.280 30.940 +ATOM 572 N LYS 35 47.000 64.270 30.740 +ATOM 573 H LYS 35 46.148 63.775 30.962 +ATOM 574 CA LYS 35 46.990 65.230 29.560 +ATOM 575 HA LYS 35 47.864 65.054 28.933 +ATOM 576 CB LYS 35 45.710 65.020 28.700 +ATOM 577 2HB LYS 35 44.916 64.666 29.358 +ATOM 578 3HB LYS 35 45.427 65.983 28.275 +ATOM 579 CG LYS 35 45.930 63.990 27.550 +ATOM 580 2HG LYS 35 46.880 64.254 27.086 +ATOM 581 3HG LYS 35 46.019 63.016 28.031 +ATOM 582 CD LYS 35 44.810 63.930 26.450 +ATOM 583 2HD LYS 35 43.851 63.850 26.961 +ATOM 584 3HD LYS 35 44.847 64.866 25.892 +ATOM 585 CE LYS 35 44.980 62.700 25.440 +ATOM 586 2HE LYS 35 45.875 62.853 24.837 +ATOM 587 3HE LYS 35 45.082 61.778 26.013 +ATOM 588 NZ LYS 35 43.780 62.600 24.540 +ATOM 589 1HZ LYS 35 43.685 63.454 24.009 +ATOM 590 2HZ LYS 35 43.898 61.821 23.907 +ATOM 591 3HZ LYS 35 42.951 62.457 25.099 +ATOM 592 C LYS 35 47.220 66.740 29.830 +ATOM 593 O LYS 35 47.610 67.520 28.920 +ATOM 594 N SER 36 47.120 67.210 31.060 +ATOM 595 H SER 36 46.771 66.512 31.702 +ATOM 596 CA SER 36 47.390 68.600 31.590 +ATOM 597 HA SER 36 46.747 69.326 31.092 +ATOM 598 CB SER 36 47.090 68.640 33.140 +ATOM 599 2HB SER 36 46.042 68.404 33.326 +ATOM 600 3HB SER 36 47.722 67.923 33.664 +ATOM 601 OG SER 36 47.370 69.950 33.610 +ATOM 602 HG SER 36 47.194 69.996 34.553 +ATOM 603 C SER 36 48.810 68.930 31.260 +ATOM 604 O SER 36 49.660 68.210 31.760 +ATOM 605 N PRO 37 49.120 70.030 30.460 +ATOM 606 CD PRO 37 48.080 70.860 29.880 +ATOM 607 2HD PRO 37 47.470 71.314 30.661 +ATOM 608 3HD PRO 37 47.444 70.272 29.219 +ATOM 609 CG PRO 37 48.930 71.900 29.110 +ATOM 610 2HG PRO 37 49.196 72.738 29.755 +ATOM 611 3HG PRO 37 48.392 72.271 28.237 +ATOM 612 CB PRO 37 50.200 71.080 28.680 +ATOM 613 2HB PRO 37 51.039 71.741 28.463 +ATOM 614 3HB PRO 37 50.099 70.347 27.880 +ATOM 615 CA PRO 37 50.430 70.370 30.010 +ATOM 616 HA PRO 37 51.005 69.471 29.786 +ATOM 617 C PRO 37 51.110 71.140 31.140 +ATOM 618 O PRO 37 51.620 72.250 30.970 +ATOM 619 N SER 38 51.200 70.520 32.330 +ATOM 620 H SER 38 50.850 69.572 32.320 +ATOM 621 CA SER 38 51.620 71.080 33.590 +ATOM 622 HA SER 38 52.235 71.952 33.367 +ATOM 623 CB SER 38 50.480 71.510 34.540 +ATOM 624 2HB SER 38 49.925 72.348 34.119 +ATOM 625 3HB SER 38 49.799 70.679 34.724 +ATOM 626 OG SER 38 51.070 71.900 35.740 +ATOM 627 HG SER 38 50.388 72.175 36.357 +ATOM 628 C SER 38 52.560 70.060 34.230 +ATOM 629 O SER 38 52.050 69.020 34.610 +ATOM 630 N LEU 39 53.860 70.290 34.310 +ATOM 631 H LEU 39 54.205 71.138 33.883 +ATOM 632 CA LEU 39 54.840 69.370 34.940 +ATOM 633 HA LEU 39 54.771 68.347 34.569 +ATOM 634 CB LEU 39 56.180 69.950 34.520 +ATOM 635 2HB LEU 39 56.230 70.015 33.433 +ATOM 636 3HB LEU 39 56.201 70.954 34.945 +ATOM 637 CG LEU 39 57.380 69.150 35.040 +ATOM 638 HG LEU 39 57.318 69.163 36.128 +ATOM 639 CD1 LEU 39 57.450 67.700 34.550 +ATOM 640 1HD1 LEU 39 57.513 67.686 33.462 +ATOM 641 2HD1 LEU 39 58.332 67.216 34.970 +ATOM 642 3HD1 LEU 39 56.556 67.165 34.869 +ATOM 643 CD2 LEU 39 58.620 69.930 34.430 +ATOM 644 1HD2 LEU 39 58.615 70.959 34.789 +ATOM 645 2HD2 LEU 39 59.544 69.442 34.739 +ATOM 646 3HD2 LEU 39 58.553 69.925 33.342 +ATOM 647 C LEU 39 54.700 69.260 36.490 +ATOM 648 O LEU 39 55.140 68.260 36.980 +ATOM 649 N ASN 40 53.940 70.220 37.130 +ATOM 650 H ASN 40 53.932 71.092 36.620 +ATOM 651 CA ASN 40 53.390 70.200 38.430 +ATOM 652 HA ASN 40 54.111 69.747 39.110 +ATOM 653 CB ASN 40 53.050 71.600 38.940 +ATOM 654 2HB ASN 40 52.609 72.092 38.073 +ATOM 655 3HB ASN 40 52.363 71.667 39.783 +ATOM 656 CG ASN 40 54.320 72.310 39.300 +ATOM 657 OD1 ASN 40 54.950 71.990 40.320 +ATOM 658 ND2 ASN 40 54.680 73.410 38.590 +ATOM 659 1HD2 ASN 40 55.533 73.899 38.821 +ATOM 660 2HD2 ASN 40 54.093 73.734 37.835 +ATOM 661 C ASN 40 52.290 69.160 38.480 +ATOM 662 O ASN 40 52.340 68.240 39.350 +ATOM 663 N ALA 41 51.320 69.170 37.630 +ATOM 664 H ALA 41 51.160 69.980 37.048 +ATOM 665 CA ALA 41 50.300 68.090 37.630 +ATOM 666 HA ALA 41 49.865 68.043 38.628 +ATOM 667 CB ALA 41 49.200 68.540 36.630 +ATOM 668 1HB ALA 41 49.618 68.583 35.624 +ATOM 669 2HB ALA 41 48.376 67.827 36.650 +ATOM 670 3HB ALA 41 48.833 69.527 36.913 +ATOM 671 C ALA 41 50.890 66.730 37.420 +ATOM 672 O ALA 41 50.620 65.840 38.260 +ATOM 673 N ALA 42 51.880 66.540 36.520 +ATOM 674 H ALA 42 52.079 67.271 35.852 +ATOM 675 CA ALA 42 52.600 65.280 36.400 +ATOM 676 HA ALA 42 51.883 64.491 36.172 +ATOM 677 CB ALA 42 53.600 65.390 35.230 +ATOM 678 1HB ALA 42 54.330 66.169 35.448 +ATOM 679 2HB ALA 42 54.114 64.438 35.100 +ATOM 680 3HB ALA 42 53.063 65.641 34.315 +ATOM 681 C ALA 42 53.290 64.870 37.760 +ATOM 682 O ALA 42 53.060 63.720 38.110 +ATOM 683 N LYS 43 54.080 65.660 38.430 +ATOM 684 H LYS 43 54.460 66.432 37.901 +ATOM 685 CA LYS 43 54.560 65.450 39.780 +ATOM 686 HA LYS 43 55.203 64.570 39.793 +ATOM 687 CB LYS 43 55.380 66.680 40.320 +ATOM 688 2HB LYS 43 54.755 67.563 40.189 +ATOM 689 3HB LYS 43 55.549 66.510 41.383 +ATOM 690 CG LYS 43 56.740 66.900 39.610 +ATOM 691 2HG LYS 43 57.370 66.035 39.819 +ATOM 692 3HG LYS 43 56.552 66.962 38.538 +ATOM 693 CD LYS 43 57.410 68.100 40.050 +ATOM 694 2HD LYS 43 56.733 68.949 39.959 +ATOM 695 3HD LYS 43 57.713 67.987 41.091 +ATOM 696 CE LYS 43 58.650 68.340 39.180 +ATOM 697 2HE LYS 43 59.191 67.397 39.099 +ATOM 698 3HE LYS 43 58.312 68.651 38.191 +ATOM 699 NZ LYS 43 59.540 69.370 39.740 +ATOM 700 1HZ LYS 43 59.854 69.082 40.656 +ATOM 701 2HZ LYS 43 60.338 69.491 39.133 +ATOM 702 3HZ LYS 43 59.039 70.244 39.815 +ATOM 703 C LYS 43 53.510 65.040 40.810 +ATOM 704 O LYS 43 53.840 64.310 41.690 +ATOM 705 N SER 44 52.330 65.670 40.750 +ATOM 706 H SER 44 52.267 66.549 40.256 +ATOM 707 CA SER 44 51.150 65.220 41.550 +ATOM 708 HA SER 44 51.393 65.132 42.609 +ATOM 709 CB SER 44 50.050 66.310 41.380 +ATOM 710 2HB SER 44 50.456 67.297 41.599 +ATOM 711 3HB SER 44 49.656 66.297 40.364 +ATOM 712 OG SER 44 48.990 66.010 42.310 +ATOM 713 HG SER 44 48.296 66.668 42.227 +ATOM 714 C SER 44 50.740 63.810 41.240 +ATOM 715 O SER 44 50.710 63.000 42.150 +ATOM 716 N GLU 45 50.250 63.490 40.040 +ATOM 717 H GLU 45 50.326 64.158 39.286 +ATOM 718 CA GLU 45 49.660 62.140 39.740 +ATOM 719 HA GLU 45 48.774 61.975 40.353 +ATOM 720 CB GLU 45 49.250 62.060 38.240 +ATOM 721 2HB GLU 45 50.191 62.079 37.690 +ATOM 722 3HB GLU 45 48.784 61.081 38.128 +ATOM 723 CG GLU 45 48.320 63.130 37.690 +ATOM 724 2HG GLU 45 48.827 64.094 37.739 +ATOM 725 3HG GLU 45 48.074 62.901 36.653 +ATOM 726 CD GLU 45 47.000 63.190 38.540 +ATOM 727 OE1 GLU 45 46.030 62.470 38.170 +ATOM 728 OE2 GLU 45 46.910 63.930 39.540 +ATOM 729 C GLU 45 50.750 61.100 39.960 +ATOM 730 O GLU 45 50.450 59.940 40.130 +ATOM 731 N LEU 46 52.020 61.520 40.000 +ATOM 732 H LEU 46 52.192 62.496 39.806 +ATOM 733 CA LEU 46 53.180 60.640 40.240 +ATOM 734 HA LEU 46 53.078 59.682 39.730 +ATOM 735 CB LEU 46 54.420 61.390 39.650 +ATOM 736 2HB LEU 46 54.374 61.598 38.581 +ATOM 737 3HB LEU 46 54.433 62.330 40.203 +ATOM 738 CG LEU 46 55.690 60.600 39.960 +ATOM 739 HG LEU 46 55.704 60.334 41.017 +ATOM 740 CD1 LEU 46 55.720 59.290 39.090 +ATOM 741 1HD1 LEU 46 55.707 59.555 38.033 +ATOM 742 2HD1 LEU 46 56.626 58.727 39.312 +ATOM 743 3HD1 LEU 46 54.847 58.679 39.322 +ATOM 744 CD2 LEU 46 56.840 61.460 39.430 +ATOM 745 1HD2 LEU 46 56.836 62.425 39.937 +ATOM 746 2HD2 LEU 46 57.788 60.956 39.618 +ATOM 747 3HD2 LEU 46 56.716 61.613 38.358 +ATOM 748 C LEU 46 53.280 60.340 41.790 +ATOM 749 O LEU 46 53.220 59.170 42.270 +ATOM 750 N ASP 47 53.420 61.400 42.630 +ATOM 751 H ASP 47 53.598 62.331 42.282 +ATOM 752 CA ASP 47 53.420 61.190 44.070 +ATOM 753 HA ASP 47 54.259 60.546 44.331 +ATOM 754 CB ASP 47 53.550 62.530 44.870 +ATOM 755 2HB ASP 47 52.737 63.133 44.466 +ATOM 756 3HB ASP 47 53.345 62.297 45.915 +ATOM 757 CG ASP 47 54.860 63.310 44.770 +ATOM 758 OD1 ASP 47 55.900 62.720 44.390 +ATOM 759 OD2 ASP 47 54.810 64.520 45.140 +ATOM 760 C ASP 47 52.200 60.420 44.550 +ATOM 761 O ASP 47 52.320 59.610 45.500 +ATOM 762 N LYS 48 51.040 60.640 43.910 +ATOM 763 H LYS 48 51.095 61.373 43.217 +ATOM 764 CA LYS 48 49.760 59.960 44.100 +ATOM 765 HA LYS 48 49.427 60.033 45.135 +ATOM 766 CB LYS 48 48.720 60.650 43.200 +ATOM 767 2HB LYS 48 49.207 60.934 42.267 +ATOM 768 3HB LYS 48 47.921 59.939 42.990 +ATOM 769 CG LYS 48 48.130 61.900 43.870 +ATOM 770 2HG LYS 48 47.454 61.578 44.662 +ATOM 771 3HG LYS 48 48.948 62.476 44.303 +ATOM 772 CD LYS 48 47.350 62.790 42.850 +ATOM 773 2HD LYS 48 47.233 63.759 43.335 +ATOM 774 3HD LYS 48 48.007 62.893 41.987 +ATOM 775 CE LYS 48 45.980 62.280 42.390 +ATOM 776 2HE LYS 48 46.141 61.390 41.782 +ATOM 777 3HE LYS 48 45.406 62.014 43.278 +ATOM 778 NZ LYS 48 45.230 63.290 41.600 +ATOM 779 1HZ LYS 48 45.761 63.536 40.777 +ATOM 780 2HZ LYS 48 44.338 62.906 41.322 +ATOM 781 3HZ LYS 48 45.081 64.115 42.163 +ATOM 782 C LYS 48 49.880 58.500 43.720 +ATOM 783 O LYS 48 49.620 57.640 44.580 +ATOM 784 N ALA 49 50.250 58.110 42.500 +ATOM 785 H ALA 49 50.373 58.791 41.764 +ATOM 786 CA ALA 49 50.290 56.670 42.140 +ATOM 787 HA ALA 49 49.334 56.305 42.516 +ATOM 788 CB ALA 49 50.310 56.510 40.610 +ATOM 789 1HB ALA 49 51.264 56.863 40.220 +ATOM 790 2HB ALA 49 50.179 55.459 40.352 +ATOM 791 3HB ALA 49 49.500 57.094 40.172 +ATOM 792 C ALA 49 51.370 55.840 42.830 +ATOM 793 O ALA 49 51.100 54.650 43.090 +ATOM 794 N ILE 50 52.470 56.460 43.240 +ATOM 795 H ILE 50 52.579 57.428 42.974 +ATOM 796 CA ILE 50 53.550 55.820 43.970 +ATOM 797 HA ILE 50 53.629 54.759 43.731 +ATOM 798 CB ILE 50 54.930 56.480 43.830 +ATOM 799 HB ILE 50 54.785 57.543 44.021 +ATOM 800 CG2 ILE 50 56.010 55.940 44.760 +ATOM 801 1HG2 ILE 50 56.156 54.877 44.569 +ATOM 802 2HG2 ILE 50 56.944 56.473 44.581 +ATOM 803 3HG2 ILE 50 55.703 56.084 45.796 +ATOM 804 CG1 ILE 50 55.510 56.530 42.450 +ATOM 805 2HG1 ILE 50 54.719 56.922 41.810 +ATOM 806 3HG1 ILE 50 56.328 57.249 42.498 +ATOM 807 CD1 ILE 50 56.010 55.250 41.890 +ATOM 808 1HD1 ILE 50 55.193 54.530 41.841 +ATOM 809 2HD1 ILE 50 56.404 55.420 40.888 +ATOM 810 3HD1 ILE 50 56.801 54.858 42.529 +ATOM 811 C ILE 50 53.290 55.670 45.520 +ATOM 812 O ILE 50 53.480 54.630 46.120 +ATOM 813 N GLY 51 53.090 56.850 46.130 +ATOM 814 H GLY 51 53.115 57.682 45.558 +ATOM 815 CA GLY 51 52.840 57.000 47.560 +ATOM 816 2HA GLY 51 51.794 57.271 47.700 +ATOM 817 3HA GLY 51 53.035 56.044 48.045 +ATOM 818 C GLY 51 53.720 58.070 48.200 +ATOM 819 O GLY 51 53.270 59.120 48.700 +ATOM 820 N ARG 52 54.970 57.780 48.300 +ATOM 821 H ARG 52 55.213 56.819 48.109 +ATOM 822 CA ARG 52 56.020 58.680 48.750 +ATOM 823 HA ARG 52 55.799 59.015 49.763 +ATOM 824 CB ARG 52 57.400 57.980 48.750 +ATOM 825 2HB ARG 52 58.047 58.566 49.403 +ATOM 826 3HB ARG 52 57.248 56.991 49.183 +ATOM 827 CG ARG 52 58.050 57.840 47.390 +ATOM 828 2HG ARG 52 57.287 57.698 46.625 +ATOM 829 3HG ARG 52 58.632 58.733 47.161 +ATOM 830 CD ARG 52 59.000 56.590 47.420 +ATOM 831 2HD ARG 52 59.831 56.772 48.102 +ATOM 832 3HD ARG 52 58.446 55.711 47.750 +ATOM 833 NE ARG 52 59.540 56.330 46.080 +ATOM 834 HE ARG 52 59.005 55.660 45.547 +ATOM 835 CZ ARG 52 60.530 56.950 45.490 +ATOM 836 NH1 ARG 52 61.270 57.830 46.140 +ATOM 837 1HH1 ARG 52 61.073 58.032 47.110 +ATOM 838 2HH1 ARG 52 62.029 58.296 45.664 +ATOM 839 NH2 ARG 52 60.930 56.660 44.310 +ATOM 840 1HH2 ARG 52 60.474 55.922 43.793 +ATOM 841 2HH2 ARG 52 61.700 57.171 43.901 +ATOM 842 C ARG 52 56.160 60.050 47.970 +ATOM 843 O ARG 52 55.620 60.210 46.930 +ATOM 844 N ASN 53 56.950 60.930 48.540 +ATOM 845 H ASN 53 57.160 60.908 49.528 +ATOM 846 CA ASN 53 57.550 62.000 47.720 +ATOM 847 HA ASN 53 56.767 62.462 47.119 +ATOM 848 CB ASN 53 58.230 63.100 48.580 +ATOM 849 2HB ASN 53 58.850 62.506 49.252 +ATOM 850 3HB ASN 53 58.856 63.814 48.045 +ATOM 851 CG ASN 53 57.190 63.890 49.430 +ATOM 852 OD1 ASN 53 56.290 64.440 48.870 +ATOM 853 ND2 ASN 53 57.430 64.090 50.750 +ATOM 854 1HD2 ASN 53 56.762 64.601 51.310 +ATOM 855 2HD2 ASN 53 58.275 63.727 51.167 +ATOM 856 C ASN 53 58.640 61.470 46.740 +ATOM 857 O ASN 53 59.680 61.060 47.190 +ATOM 858 N THR 54 58.390 61.690 45.460 +ATOM 859 H THR 54 57.486 62.082 45.240 +ATOM 860 CA THR 54 59.300 61.350 44.340 +ATOM 861 HA THR 54 60.021 60.641 44.747 +ATOM 862 CB THR 54 58.540 60.670 43.180 +ATOM 863 HB THR 54 59.275 60.401 42.421 +ATOM 864 CG2 THR 54 57.760 59.410 43.610 +ATOM 865 1HG2 THR 54 57.025 59.679 44.368 +ATOM 866 2HG2 THR 54 57.251 58.985 42.745 +ATOM 867 3HG2 THR 54 58.453 58.676 44.021 +ATOM 868 OG1 THR 54 57.560 61.500 42.690 +ATOM 869 1HG THR 54 57.099 61.061 41.971 +ATOM 870 C THR 54 60.020 62.630 43.850 +ATOM 871 O THR 54 61.210 62.600 43.600 +ATOM 872 N ASN 55 59.370 63.800 43.730 +ATOM 873 H ASN 55 58.474 63.904 44.185 +ATOM 874 CA ASN 55 59.820 64.890 42.760 +ATOM 875 HA ASN 55 58.953 65.443 42.399 +ATOM 876 CB ASN 55 60.790 65.890 43.470 +ATOM 877 2HB ASN 55 60.486 66.024 44.508 +ATOM 878 3HB ASN 55 61.777 65.429 43.437 +ATOM 879 CG ASN 55 60.870 67.270 42.800 +ATOM 880 OD1 ASN 55 60.360 67.490 41.700 +ATOM 881 ND2 ASN 55 61.470 68.220 43.480 +ATOM 882 1HD2 ASN 55 61.550 69.146 43.085 +ATOM 883 2HD2 ASN 55 61.849 68.020 44.395 +ATOM 884 C ASN 55 60.340 64.330 41.430 +ATOM 885 O ASN 55 61.480 64.570 41.110 +ATOM 886 N GLY 56 59.440 63.860 40.580 +ATOM 887 H GLY 56 58.539 63.574 40.936 +ATOM 888 CA GLY 56 59.700 63.730 39.090 +ATOM 889 2HA GLY 56 58.713 63.590 38.649 +ATOM 890 3HA GLY 56 60.095 64.701 38.793 +ATOM 891 C GLY 56 60.630 62.640 38.580 +ATOM 892 O GLY 56 60.810 62.520 37.350 +ATOM 893 N VAL 57 61.110 61.770 39.450 +ATOM 894 H VAL 57 60.790 61.955 40.390 +ATOM 895 CA VAL 57 62.010 60.620 39.230 +ATOM 896 HA VAL 57 61.814 60.176 38.254 +ATOM 897 CB VAL 57 63.510 61.050 39.290 +ATOM 898 HB VAL 57 63.872 60.917 40.310 +ATOM 899 CG1 VAL 57 64.390 60.180 38.300 +ATOM 900 1HG1 VAL 57 64.029 60.313 37.280 +ATOM 901 2HG1 VAL 57 65.430 60.500 38.361 +ATOM 902 3HG1 VAL 57 64.317 59.128 38.577 +ATOM 903 CG2 VAL 57 63.820 62.500 38.940 +ATOM 904 1HG2 VAL 57 63.295 63.161 39.630 +ATOM 905 2HG2 VAL 57 64.893 62.672 39.019 +ATOM 906 3HG2 VAL 57 63.494 62.706 37.921 +ATOM 907 C VAL 57 61.790 59.540 40.300 +ATOM 908 O VAL 57 61.440 59.830 41.440 +ATOM 909 N ILE 58 61.880 58.270 39.880 +ATOM 910 H ILE 58 62.258 58.186 38.947 +ATOM 911 CA ILE 58 61.480 56.990 40.620 +ATOM 912 HA ILE 58 61.471 57.041 41.709 +ATOM 913 CB ILE 58 60.040 56.610 40.100 +ATOM 914 HB ILE 58 59.860 55.567 40.360 +ATOM 915 CG2 ILE 58 58.950 57.470 40.690 +ATOM 916 1HG2 ILE 58 59.129 58.513 40.430 +ATOM 917 2HG2 ILE 58 57.985 57.158 40.292 +ATOM 918 3HG2 ILE 58 58.948 57.361 41.775 +ATOM 919 CG1 ILE 58 59.970 56.600 38.570 +ATOM 920 2HG1 ILE 58 60.131 57.631 38.255 +ATOM 921 3HG1 ILE 58 60.804 55.984 38.235 +ATOM 922 CD1 ILE 58 58.680 56.080 37.960 +ATOM 923 1HD1 ILE 58 57.845 56.696 38.294 +ATOM 924 2HD1 ILE 58 58.749 56.121 36.873 +ATOM 925 3HD1 ILE 58 58.519 55.049 38.274 +ATOM 926 C ILE 58 62.500 55.840 40.330 +ATOM 927 O ILE 58 63.600 56.040 39.800 +ATOM 928 N THR 59 62.190 54.640 40.910 +ATOM 929 H THR 59 61.406 54.529 41.537 +ATOM 930 CA THR 59 63.090 53.520 40.730 +ATOM 931 HA THR 59 64.004 53.947 40.317 +ATOM 932 CB THR 59 63.430 52.840 42.110 +ATOM 933 HB THR 59 64.101 52.001 41.927 +ATOM 934 CG2 THR 59 64.100 53.830 43.070 +ATOM 935 1HG2 THR 59 63.429 54.669 43.254 +ATOM 936 2HG2 THR 59 64.322 53.329 44.013 +ATOM 937 3HG2 THR 59 65.026 54.196 42.627 +ATOM 938 OG1 THR 59 62.240 52.470 42.770 +ATOM 939 1HG THR 59 62.455 52.057 43.609 +ATOM 940 C THR 59 62.530 52.480 39.670 +ATOM 941 O THR 59 61.390 52.670 39.250 +ATOM 942 N LYS 60 63.390 51.500 39.320 +ATOM 943 H LYS 60 64.291 51.447 39.774 +ATOM 944 CA LYS 60 63.110 50.560 38.180 +ATOM 945 HA LYS 60 62.698 51.142 37.356 +ATOM 946 CB LYS 60 64.340 49.810 37.680 +ATOM 947 2HB LYS 60 65.090 50.573 37.472 +ATOM 948 3HB LYS 60 64.672 49.193 38.515 +ATOM 949 CG LYS 60 64.160 48.980 36.510 +ATOM 950 2HG LYS 60 63.670 48.059 36.827 +ATOM 951 3HG LYS 60 63.511 49.516 35.817 +ATOM 952 CD LYS 60 65.450 48.650 35.830 +ATOM 953 2HD LYS 60 65.888 49.548 35.395 +ATOM 954 3HD LYS 60 66.151 48.213 36.541 +ATOM 955 CE LYS 60 65.150 47.630 34.710 +ATOM 956 2HE LYS 60 64.207 47.953 34.269 +ATOM 957 3HE LYS 60 65.952 47.754 33.983 +ATOM 958 NZ LYS 60 65.050 46.190 35.100 +ATOM 959 1HZ LYS 60 64.306 46.075 35.774 +ATOM 960 2HZ LYS 60 64.852 45.632 34.281 +ATOM 961 3HZ LYS 60 65.924 45.890 35.508 +ATOM 962 C LYS 60 62.010 49.600 38.510 +ATOM 963 O LYS 60 61.050 49.490 37.740 +ATOM 964 N ASP 61 61.950 48.970 39.670 +ATOM 965 H ASP 61 62.863 48.935 40.101 +ATOM 966 CA ASP 61 60.820 48.180 40.310 +ATOM 967 HA ASP 61 60.556 47.337 39.672 +ATOM 968 CB ASP 61 61.240 47.640 41.690 +ATOM 969 2HB ASP 61 61.504 48.634 42.051 +ATOM 970 3HB ASP 61 60.598 47.147 42.420 +ATOM 971 CG ASP 61 62.520 46.810 41.490 +ATOM 972 OD1 ASP 61 62.540 45.870 40.640 +ATOM 973 OD2 ASP 61 63.300 46.870 42.470 +ATOM 974 C ASP 61 59.480 48.900 40.330 +ATOM 975 O ASP 61 58.500 48.350 39.870 +ATOM 976 N GLU 62 59.470 50.100 40.890 +ATOM 977 H GLU 62 60.295 50.424 41.374 +ATOM 978 CA GLU 62 58.320 51.000 40.800 +ATOM 979 HA GLU 62 57.458 50.602 41.336 +ATOM 980 CB GLU 62 58.740 52.340 41.460 +ATOM 981 2HB GLU 62 59.729 52.599 41.082 +ATOM 982 3HB GLU 62 58.023 53.100 41.151 +ATOM 983 CG GLU 62 58.780 52.270 42.970 +ATOM 984 2HG GLU 62 57.706 52.239 43.156 +ATOM 985 3HG GLU 62 59.254 51.407 43.437 +ATOM 986 CD GLU 62 59.370 53.570 43.570 +ATOM 987 OE1 GLU 62 60.150 54.260 42.890 +ATOM 988 OE2 GLU 62 59.270 53.830 44.800 +ATOM 989 C GLU 62 57.910 51.310 39.390 +ATOM 990 O GLU 62 56.720 51.340 39.170 +ATOM 991 N ALA 63 58.780 51.690 38.440 +ATOM 992 H ALA 63 59.716 51.906 38.751 +ATOM 993 CA ALA 63 58.460 51.860 37.000 +ATOM 994 HA ALA 63 57.799 52.722 36.909 +ATOM 995 CB ALA 63 59.720 52.120 36.170 +ATOM 996 1HB ALA 63 60.388 51.262 36.244 +ATOM 997 2HB ALA 63 59.443 52.276 35.127 +ATOM 998 3HB ALA 63 60.227 53.008 36.547 +ATOM 999 C ALA 63 57.720 50.620 36.420 +ATOM 1000 O ALA 63 56.680 50.780 35.780 +ATOM 1001 N GLU 64 58.330 49.450 36.550 +ATOM 1002 H GLU 64 59.302 49.465 36.824 +ATOM 1003 CA GLU 64 57.720 48.140 36.180 +ATOM 1004 HA GLU 64 57.478 48.103 35.118 +ATOM 1005 CB GLU 64 58.730 47.070 36.480 +ATOM 1006 2HB GLU 64 59.072 47.188 37.508 +ATOM 1007 3HB GLU 64 58.255 46.096 36.365 +ATOM 1008 CG GLU 64 59.940 47.170 35.520 +ATOM 1009 2HG GLU 64 59.476 46.912 34.568 +ATOM 1010 3HG GLU 64 60.373 48.168 35.454 +ATOM 1011 CD GLU 64 61.070 46.130 35.850 +ATOM 1012 OE1 GLU 64 62.100 46.000 35.130 +ATOM 1013 OE2 GLU 64 60.890 45.280 36.780 +ATOM 1014 C GLU 64 56.380 47.900 36.810 +ATOM 1015 O GLU 64 55.510 47.380 36.110 +ATOM 1016 N LYS 65 56.190 48.310 38.100 +ATOM 1017 H LYS 65 56.944 48.762 38.598 +ATOM 1018 CA LYS 65 54.950 48.080 38.800 +ATOM 1019 HA LYS 65 54.663 47.029 38.758 +ATOM 1020 CB LYS 65 55.170 48.480 40.300 +ATOM 1021 2HB LYS 65 56.033 47.891 40.611 +ATOM 1022 3HB LYS 65 55.445 49.534 40.259 +ATOM 1023 CG LYS 65 54.040 48.290 41.300 +ATOM 1024 2HG LYS 65 53.144 48.799 40.944 +ATOM 1025 3HG LYS 65 53.830 47.227 41.421 +ATOM 1026 CD LYS 65 54.460 48.880 42.640 +ATOM 1027 2HD LYS 65 55.469 48.564 42.905 +ATOM 1028 3HD LYS 65 54.415 49.969 42.617 +ATOM 1029 CE LYS 65 53.470 48.350 43.680 +ATOM 1030 2HE LYS 65 52.487 48.363 43.209 +ATOM 1031 3HE LYS 65 53.759 47.320 43.889 +ATOM 1032 NZ LYS 65 53.420 49.110 44.940 +ATOM 1033 1HZ LYS 65 53.152 50.064 44.747 +ATOM 1034 2HZ LYS 65 52.743 48.689 45.560 +ATOM 1035 3HZ LYS 65 54.331 49.098 45.377 +ATOM 1036 C LYS 65 53.820 48.890 38.160 +ATOM 1037 O LYS 65 52.820 48.290 37.710 +ATOM 1038 N LEU 66 54.110 50.220 38.030 +ATOM 1039 H LEU 66 54.925 50.557 38.522 +ATOM 1040 CA LEU 66 53.280 51.200 37.290 +ATOM 1041 HA LEU 66 52.361 51.328 37.862 +ATOM 1042 CB LEU 66 53.920 52.620 37.040 +ATOM 1043 2HB LEU 66 54.856 52.437 36.512 +ATOM 1044 3HB LEU 66 53.230 53.149 36.383 +ATOM 1045 CG LEU 66 54.200 53.490 38.310 +ATOM 1046 HG LEU 66 54.711 52.885 39.059 +ATOM 1047 CD1 LEU 66 55.080 54.680 37.930 +ATOM 1048 1HD1 LEU 66 54.570 55.285 37.181 +ATOM 1049 2HD1 LEU 66 55.275 55.286 38.815 +ATOM 1050 3HD1 LEU 66 56.024 54.319 37.523 +ATOM 1051 CD2 LEU 66 52.930 54.040 38.950 +ATOM 1052 1HD2 LEU 66 52.287 53.213 39.252 +ATOM 1053 2HD2 LEU 66 53.192 54.634 39.825 +ATOM 1054 3HD2 LEU 66 52.402 54.666 38.231 +ATOM 1055 C LEU 66 52.820 50.750 35.970 +ATOM 1056 O LEU 66 51.620 50.800 35.620 +ATOM 1057 N PHE 67 53.820 50.260 35.190 +ATOM 1058 H PHE 67 54.748 50.461 35.536 +ATOM 1059 CA PHE 67 53.690 49.600 33.870 +ATOM 1060 HA PHE 67 53.171 50.246 33.162 +ATOM 1061 CB PHE 67 55.080 49.320 33.340 +ATOM 1062 2HB PHE 67 55.539 50.227 32.947 +ATOM 1063 3HB PHE 67 55.664 48.955 34.185 +ATOM 1064 CG PHE 67 55.190 48.270 32.250 +ATOM 1065 CD1 PHE 67 54.510 48.460 31.040 +ATOM 1066 HD1 PHE 67 53.879 49.346 30.969 +ATOM 1067 CE1 PHE 67 54.610 47.570 29.940 +ATOM 1068 HE1 PHE 67 53.953 47.664 29.076 +ATOM 1069 CZ PHE 67 55.610 46.520 29.980 +ATOM 1070 HZ PHE 67 55.885 45.931 29.106 +ATOM 1071 CE2 PHE 67 56.250 46.270 31.250 +ATOM 1072 HE2 PHE 67 56.925 45.419 31.342 +ATOM 1073 CD2 PHE 67 56.010 47.120 32.380 +ATOM 1074 HD2 PHE 67 56.459 46.884 33.345 +ATOM 1075 C PHE 67 52.790 48.360 33.930 +ATOM 1076 O PHE 67 51.810 48.290 33.220 +ATOM 1077 N ASN 68 52.980 47.500 34.930 +ATOM 1078 H ASN 68 53.832 47.629 35.456 +ATOM 1079 CA ASN 68 52.130 46.290 35.230 +ATOM 1080 HA ASN 68 52.034 45.705 34.315 +ATOM 1081 CB ASN 68 52.710 45.390 36.330 +ATOM 1082 2HB ASN 68 53.229 45.921 37.128 +ATOM 1083 3HB ASN 68 51.867 44.841 36.749 +ATOM 1084 CG ASN 68 53.660 44.410 35.710 +ATOM 1085 OD1 ASN 68 53.250 43.310 35.280 +ATOM 1086 ND2 ASN 68 54.960 44.820 35.540 +ATOM 1087 1HD2 ASN 68 55.634 44.192 35.126 +ATOM 1088 2HD2 ASN 68 55.236 45.747 35.830 +ATOM 1089 C ASN 68 50.600 46.650 35.540 +ATOM 1090 O ASN 68 49.710 46.050 34.850 +ATOM 1091 N GLN 69 50.410 47.680 36.380 +ATOM 1092 H GLN 69 51.212 47.949 36.932 +ATOM 1093 CA GLN 69 49.170 48.370 36.600 +ATOM 1094 HA GLN 69 48.372 47.681 36.875 +ATOM 1095 CB GLN 69 49.400 49.340 37.760 +ATOM 1096 2HB GLN 69 50.281 49.926 37.498 +ATOM 1097 3HB GLN 69 48.527 49.992 37.791 +ATOM 1098 CG GLN 69 49.610 48.680 39.170 +ATOM 1099 2HG GLN 69 48.647 48.230 39.412 +ATOM 1100 3HG GLN 69 50.385 47.913 39.194 +ATOM 1101 CD GLN 69 49.930 49.720 40.210 +ATOM 1102 OE1 GLN 69 49.720 50.930 39.950 +ATOM 1103 NE2 GLN 69 50.510 49.350 41.280 +ATOM 1104 1HE2 GLN 69 50.734 50.031 41.991 +ATOM 1105 2HE2 GLN 69 50.744 48.377 41.413 +ATOM 1106 C GLN 69 48.570 49.140 35.370 +ATOM 1107 O GLN 69 47.390 49.230 35.140 +ATOM 1108 N ASP 70 49.400 49.580 34.390 +ATOM 1109 H ASP 70 50.376 49.551 34.647 +ATOM 1110 CA ASP 70 49.030 50.210 33.090 +ATOM 1111 HA ASP 70 48.039 50.657 33.161 +ATOM 1112 CB ASP 70 50.040 51.310 32.730 +ATOM 1113 2HB ASP 70 50.572 51.709 33.594 +ATOM 1114 3HB ASP 70 50.744 50.796 32.076 +ATOM 1115 CG ASP 70 49.400 52.420 31.990 +ATOM 1116 OD1 ASP 70 49.640 52.510 30.750 +ATOM 1117 OD2 ASP 70 48.570 53.120 32.610 +ATOM 1118 C ASP 70 48.820 49.270 31.930 +ATOM 1119 O ASP 70 48.060 49.640 31.030 +ATOM 1120 N VAL 71 49.390 48.030 31.870 +ATOM 1121 H VAL 71 50.066 47.759 32.570 +ATOM 1122 CA VAL 71 49.030 47.020 30.780 +ATOM 1123 HA VAL 71 48.992 47.579 29.845 +ATOM 1124 CB VAL 71 50.020 45.800 30.600 +ATOM 1125 HB VAL 71 50.097 45.302 31.566 +ATOM 1126 CG1 VAL 71 49.580 44.800 29.550 +ATOM 1127 1HG1 VAL 71 49.503 45.297 28.583 +ATOM 1128 2HG1 VAL 71 50.311 43.994 29.486 +ATOM 1129 3HG1 VAL 71 48.609 44.388 29.824 +ATOM 1130 CG2 VAL 71 51.430 46.250 30.160 +ATOM 1131 1HG2 VAL 71 51.850 46.917 30.912 +ATOM 1132 2HG2 VAL 71 52.073 45.377 30.050 +ATOM 1133 3HG2 VAL 71 51.364 46.774 29.207 +ATOM 1134 C VAL 71 47.670 46.500 31.230 +ATOM 1135 O VAL 71 46.720 46.520 30.430 +ATOM 1136 N ASP 72 47.520 46.070 32.500 +ATOM 1137 H ASP 72 48.369 45.743 32.938 +ATOM 1138 CA ASP 72 46.210 45.750 33.160 +ATOM 1139 HA ASP 72 45.794 44.852 32.704 +ATOM 1140 CB ASP 72 46.370 45.500 34.720 +ATOM 1141 2HB ASP 72 47.003 44.655 34.992 +ATOM 1142 3HB ASP 72 46.839 46.426 35.052 +ATOM 1143 CG ASP 72 44.990 45.350 35.400 +ATOM 1144 OD1 ASP 72 44.480 44.210 35.340 +ATOM 1145 OD2 ASP 72 44.550 46.310 36.090 +ATOM 1146 C ASP 72 45.030 46.610 32.770 +ATOM 1147 O ASP 72 43.950 46.100 32.320 +ATOM 1148 N ALA 73 45.100 47.890 33.110 +ATOM 1149 H ALA 73 45.847 48.094 33.758 +ATOM 1150 CA ALA 73 44.200 49.000 32.700 +ATOM 1151 HA ALA 73 43.298 48.988 33.312 +ATOM 1152 CB ALA 73 44.910 50.320 32.910 +ATOM 1153 1HB ALA 73 45.811 50.350 32.297 +ATOM 1154 2HB ALA 73 44.249 51.138 32.624 +ATOM 1155 3HB ALA 73 45.183 50.423 33.960 +ATOM 1156 C ALA 73 43.760 48.840 31.250 +ATOM 1157 O ALA 73 42.610 48.810 30.940 +ATOM 1158 N ALA 74 44.750 48.820 30.340 +ATOM 1159 H ALA 74 45.664 48.938 30.753 +ATOM 1160 CA ALA 74 44.650 48.750 28.870 +ATOM 1161 HA ALA 74 44.115 49.658 28.591 +ATOM 1162 CB ALA 74 46.100 48.800 28.230 +ATOM 1163 1HB ALA 74 46.645 47.893 28.493 +ATOM 1164 2HB ALA 74 46.017 48.872 27.146 +ATOM 1165 3HB ALA 74 46.636 49.669 28.611 +ATOM 1166 C ALA 74 43.880 47.560 28.300 +ATOM 1167 O ALA 74 42.920 47.690 27.500 +ATOM 1168 N VAL 75 44.270 46.370 28.720 +ATOM 1169 H VAL 75 45.087 46.384 29.314 +ATOM 1170 CA VAL 75 43.620 45.030 28.420 +ATOM 1171 HA VAL 75 43.519 44.756 27.370 +ATOM 1172 CB VAL 75 44.240 43.860 29.170 +ATOM 1173 HB VAL 75 44.466 44.269 30.155 +ATOM 1174 CG1 VAL 75 43.450 42.530 29.330 +ATOM 1175 1HG1 VAL 75 43.224 42.120 28.346 +ATOM 1176 2HG1 VAL 75 44.051 41.815 29.891 +ATOM 1177 3HG1 VAL 75 42.520 42.721 29.865 +ATOM 1178 CG2 VAL 75 45.720 43.540 28.710 +ATOM 1179 1HG2 VAL 75 46.351 44.412 28.881 +ATOM 1180 2HG2 VAL 75 46.105 42.696 29.283 +ATOM 1181 3HG2 VAL 75 45.725 43.291 27.649 +ATOM 1182 C VAL 75 42.150 45.060 28.820 +ATOM 1183 O VAL 75 41.270 44.740 28.060 +ATOM 1184 N ARG 76 41.830 45.580 30.050 +ATOM 1185 H ARG 76 42.571 45.785 30.705 +ATOM 1186 CA ARG 76 40.400 45.750 30.510 +ATOM 1187 HA ARG 76 39.896 44.787 30.432 +ATOM 1188 CB ARG 76 40.280 46.270 32.020 +ATOM 1189 2HB ARG 76 41.080 46.988 32.199 +ATOM 1190 3HB ARG 76 39.316 46.765 32.136 +ATOM 1191 CG ARG 76 40.390 45.110 33.040 +ATOM 1192 2HG ARG 76 39.602 44.388 32.826 +ATOM 1193 3HG ARG 76 41.362 44.633 32.915 +ATOM 1194 CD ARG 76 40.250 45.600 34.460 +ATOM 1195 2HD ARG 76 39.329 46.178 34.532 +ATOM 1196 3HD ARG 76 40.186 44.732 35.116 +ATOM 1197 NE ARG 76 41.340 46.420 34.890 +ATOM 1198 HE ARG 76 42.241 46.082 34.583 +ATOM 1199 CZ ARG 76 41.280 47.600 35.510 +ATOM 1200 NH1 ARG 76 40.200 48.090 36.000 +ATOM 1201 1HH1 ARG 76 39.335 47.574 35.925 +ATOM 1202 2HH1 ARG 76 40.220 48.990 36.458 +ATOM 1203 NH2 ARG 76 42.340 48.210 35.750 +ATOM 1204 1HH2 ARG 76 43.224 47.807 35.475 +ATOM 1205 2HH2 ARG 76 42.309 49.104 36.219 +ATOM 1206 C ARG 76 39.650 46.700 29.490 +ATOM 1207 O ARG 76 38.530 46.450 29.230 +ATOM 1208 N GLY 77 40.390 47.730 28.890 +ATOM 1209 H GLY 77 41.293 47.948 29.286 +ATOM 1210 CA GLY 77 39.930 48.510 27.720 +ATOM 1211 2HA GLY 77 39.199 49.230 28.089 +ATOM 1212 3HA GLY 77 40.800 49.042 27.334 +ATOM 1213 C GLY 77 39.280 47.670 26.550 +ATOM 1214 O GLY 77 38.200 47.890 26.010 +ATOM 1215 N ILE 78 40.090 46.730 26.190 +ATOM 1216 H ILE 78 41.062 46.802 26.456 +ATOM 1217 CA ILE 78 39.710 45.710 25.170 +ATOM 1218 HA ILE 78 39.138 46.190 24.376 +ATOM 1219 CB ILE 78 40.910 44.970 24.560 +ATOM 1220 HB ILE 78 41.366 44.384 25.358 +ATOM 1221 CG2 ILE 78 40.540 44.030 23.370 +ATOM 1222 1HG2 ILE 78 40.085 44.616 22.571 +ATOM 1223 2HG2 ILE 78 41.441 43.545 22.995 +ATOM 1224 3HG2 ILE 78 39.835 43.272 23.711 +ATOM 1225 CG1 ILE 78 41.990 45.990 24.070 +ATOM 1226 2HG1 ILE 78 41.584 46.601 23.264 +ATOM 1227 3HG1 ILE 78 42.293 46.634 24.896 +ATOM 1228 CD1 ILE 78 43.270 45.170 23.530 +ATOM 1229 1HD1 ILE 78 42.968 44.526 22.704 +ATOM 1230 2HD1 ILE 78 44.031 45.870 23.185 +ATOM 1231 3HD1 ILE 78 43.677 44.559 24.336 +ATOM 1232 C ILE 78 38.580 44.840 25.660 +ATOM 1233 O ILE 78 37.610 44.650 24.930 +ATOM 1234 N LEU 79 38.710 44.190 26.780 +ATOM 1235 H LEU 79 39.578 44.251 27.292 +ATOM 1236 CA LEU 79 37.660 43.320 27.300 +ATOM 1237 HA LEU 79 37.409 42.496 26.633 +ATOM 1238 CB LEU 79 38.290 42.750 28.560 +ATOM 1239 2HB LEU 79 38.567 43.685 29.047 +ATOM 1240 3HB LEU 79 37.501 42.262 29.132 +ATOM 1241 CG LEU 79 39.500 41.840 28.490 +ATOM 1242 HG LEU 79 40.312 42.420 28.051 +ATOM 1243 CD1 LEU 79 39.940 41.290 29.830 +ATOM 1244 1HD1 LEU 79 39.129 40.710 30.269 +ATOM 1245 2HD1 LEU 79 40.811 40.649 29.692 +ATOM 1246 3HD1 LEU 79 40.198 42.114 30.495 +ATOM 1247 CD2 LEU 79 39.250 40.710 27.470 +ATOM 1248 1HD2 LEU 79 39.068 41.142 26.486 +ATOM 1249 2HD2 LEU 79 40.124 40.060 27.425 +ATOM 1250 3HD2 LEU 79 38.381 40.128 27.777 +ATOM 1251 C LEU 79 36.310 43.990 27.580 +ATOM 1252 O LEU 79 35.240 43.540 27.130 +ATOM 1253 N ARG 80 36.340 45.190 28.190 +ATOM 1254 H ARG 80 37.138 45.458 28.748 +ATOM 1255 CA ARG 80 35.150 46.090 28.180 +ATOM 1256 HA ARG 80 34.318 45.603 28.688 +ATOM 1257 CB ARG 80 35.460 47.410 28.900 +ATOM 1258 2HB ARG 80 36.413 47.799 28.541 +ATOM 1259 3HB ARG 80 34.670 48.130 28.685 +ATOM 1260 CG ARG 80 35.540 47.180 30.400 +ATOM 1261 2HG ARG 80 34.658 46.600 30.671 +ATOM 1262 3HG ARG 80 36.435 46.583 30.574 +ATOM 1263 CD ARG 80 35.600 48.470 31.270 +ATOM 1264 2HD ARG 80 34.669 49.012 31.103 +ATOM 1265 3HD ARG 80 35.653 48.152 32.311 +ATOM 1266 NE ARG 80 36.710 49.360 31.000 +ATOM 1267 HE ARG 80 37.427 49.269 31.705 +ATOM 1268 CZ ARG 80 36.920 50.170 30.000 +ATOM 1269 NH1 ARG 80 36.040 50.550 29.160 +ATOM 1270 1HH1 ARG 80 35.090 50.217 29.243 +ATOM 1271 2HH1 ARG 80 36.297 51.182 28.415 +ATOM 1272 NH2 ARG 80 38.050 50.700 29.830 +ATOM 1273 1HH2 ARG 80 38.802 50.497 30.473 +ATOM 1274 2HH2 ARG 80 38.199 51.326 29.051 +ATOM 1275 C ARG 80 34.580 46.330 26.750 +ATOM 1276 O ARG 80 33.370 46.010 26.460 +ATOM 1277 N ASN 81 35.270 47.000 25.850 +ATOM 1278 H ASN 81 36.204 47.244 26.148 +ATOM 1279 CA ASN 81 34.760 47.610 24.690 +ATOM 1280 HA ASN 81 33.854 48.169 24.925 +ATOM 1281 CB ASN 81 35.800 48.580 24.120 +ATOM 1282 2HB ASN 81 35.975 49.355 24.866 +ATOM 1283 3HB ASN 81 36.726 48.035 23.938 +ATOM 1284 CG ASN 81 35.360 49.250 22.810 +ATOM 1285 OD1 ASN 81 35.100 48.570 21.770 +ATOM 1286 ND2 ASN 81 35.290 50.560 22.850 +ATOM 1287 1HD2 ASN 81 35.008 51.073 22.027 +ATOM 1288 2HD2 ASN 81 35.519 51.049 23.704 +ATOM 1289 C ASN 81 34.100 46.600 23.740 +ATOM 1290 O ASN 81 34.620 45.500 23.510 +ATOM 1291 N ALA 82 32.880 46.920 23.270 +ATOM 1292 H ALA 82 32.603 47.853 23.541 +ATOM 1293 CA ALA 82 31.910 46.090 22.510 +ATOM 1294 HA ALA 82 31.882 45.053 22.843 +ATOM 1295 CB ALA 82 30.550 46.730 22.790 +ATOM 1296 1HB ALA 82 30.559 47.767 22.453 +ATOM 1297 2HB ALA 82 29.773 46.182 22.256 +ATOM 1298 3HB ALA 82 30.346 46.698 23.860 +ATOM 1299 C ALA 82 32.300 46.030 21.000 +ATOM 1300 O ALA 82 32.110 45.000 20.320 +ATOM 1301 N LYS 83 33.160 46.980 20.450 +ATOM 1302 H LYS 83 33.371 47.768 21.045 +ATOM 1303 CA LYS 83 33.700 46.970 19.110 +ATOM 1304 HA LYS 83 32.939 46.601 18.422 +ATOM 1305 CB LYS 83 34.130 48.360 18.660 +ATOM 1306 2HB LYS 83 33.399 49.056 19.071 +ATOM 1307 3HB LYS 83 35.103 48.544 19.116 +ATOM 1308 CG LYS 83 34.230 48.560 17.160 +ATOM 1309 2HG LYS 83 34.589 49.569 16.957 +ATOM 1310 3HG LYS 83 34.933 47.836 16.749 +ATOM 1311 CD LYS 83 32.820 48.360 16.490 +ATOM 1312 2HD LYS 83 32.136 47.851 17.169 +ATOM 1313 3HD LYS 83 32.391 49.317 16.193 +ATOM 1314 CE LYS 83 33.040 47.510 15.270 +ATOM 1315 2HE LYS 83 33.856 47.939 14.688 +ATOM 1316 3HE LYS 83 33.312 46.504 15.590 +ATOM 1317 NZ LYS 83 31.840 47.450 14.450 +ATOM 1318 1HZ LYS 83 31.588 48.382 14.153 +ATOM 1319 2HZ LYS 83 32.015 46.874 13.639 +ATOM 1320 3HZ LYS 83 31.084 47.052 14.989 +ATOM 1321 C LYS 83 34.870 45.940 19.140 +ATOM 1322 O LYS 83 34.940 45.100 18.250 +ATOM 1323 N LEU 84 35.710 46.160 20.160 +ATOM 1324 H LEU 84 35.413 46.768 20.910 +ATOM 1325 CA LEU 84 37.100 45.540 20.240 +ATOM 1326 HA LEU 84 37.610 45.583 19.277 +ATOM 1327 CB LEU 84 37.900 46.350 21.250 +ATOM 1328 2HB LEU 84 37.341 46.342 22.186 +ATOM 1329 3HB LEU 84 38.801 45.747 21.361 +ATOM 1330 CG LEU 84 38.290 47.790 20.900 +ATOM 1331 HG LEU 84 37.387 48.351 20.660 +ATOM 1332 CD1 LEU 84 39.030 48.480 22.110 +ATOM 1333 1HD1 LEU 84 39.934 47.920 22.351 +ATOM 1334 2HD1 LEU 84 39.297 49.501 21.838 +ATOM 1335 3HD1 LEU 84 38.371 48.496 22.978 +ATOM 1336 CD2 LEU 84 39.280 47.620 19.750 +ATOM 1337 1HD2 LEU 84 38.790 47.109 18.921 +ATOM 1338 2HD2 LEU 84 39.626 48.600 19.420 +ATOM 1339 3HD2 LEU 84 40.132 47.030 20.087 +ATOM 1340 C LEU 84 37.060 44.040 20.690 +ATOM 1341 O LEU 84 37.640 43.230 20.000 +ATOM 1342 N LYS 85 36.360 43.670 21.720 +ATOM 1343 H LYS 85 35.927 44.393 22.277 +ATOM 1344 CA LYS 85 36.320 42.340 22.200 +ATOM 1345 HA LYS 85 37.316 42.014 22.500 +ATOM 1346 CB LYS 85 35.400 42.270 23.410 +ATOM 1347 2HB LYS 85 35.649 43.173 23.967 +ATOM 1348 3HB LYS 85 34.406 42.374 22.976 +ATOM 1349 CG LYS 85 35.420 41.060 24.360 +ATOM 1350 2HG LYS 85 36.473 40.938 24.612 +ATOM 1351 3HG LYS 85 34.874 41.403 25.239 +ATOM 1352 CD LYS 85 34.840 39.700 23.890 +ATOM 1353 2HD LYS 85 33.864 39.807 23.417 +ATOM 1354 3HD LYS 85 35.514 39.173 23.215 +ATOM 1355 CE LYS 85 34.690 38.890 25.210 +ATOM 1356 2HE LYS 85 35.655 38.940 25.715 +ATOM 1357 3HE LYS 85 33.940 39.409 25.807 +ATOM 1358 NZ LYS 85 34.310 37.530 25.050 +ATOM 1359 1HZ LYS 85 35.005 37.049 24.497 +ATOM 1360 2HZ LYS 85 34.239 37.091 25.957 +ATOM 1361 3HZ LYS 85 33.416 37.483 24.582 +ATOM 1362 C LYS 85 36.010 41.200 21.180 +ATOM 1363 O LYS 85 36.660 40.180 21.270 +ATOM 1364 N PRO 86 34.990 41.200 20.340 +ATOM 1365 CD PRO 86 34.100 42.340 20.050 +ATOM 1366 2HD PRO 86 34.513 42.955 19.251 +ATOM 1367 3HD PRO 86 33.958 42.951 20.941 +ATOM 1368 CG PRO 86 32.850 41.630 19.640 +ATOM 1369 2HG PRO 86 32.226 42.300 19.049 +ATOM 1370 3HG PRO 86 32.302 41.312 20.527 +ATOM 1371 CB PRO 86 33.300 40.440 18.830 +ATOM 1372 2HB PRO 86 33.473 40.800 17.816 +ATOM 1373 3HB PRO 86 32.614 39.593 18.803 +ATOM 1374 CA PRO 86 34.680 40.000 19.490 +ATOM 1375 HA PRO 86 34.612 39.120 20.130 +ATOM 1376 C PRO 86 35.760 39.790 18.460 +ATOM 1377 O PRO 86 36.040 38.650 18.110 +ATOM 1378 N VAL 87 36.360 40.880 17.960 +ATOM 1379 H VAL 87 35.846 41.747 17.892 +ATOM 1380 CA VAL 87 37.650 40.780 17.270 +ATOM 1381 HA VAL 87 37.692 39.929 16.591 +ATOM 1382 CB VAL 87 38.110 42.040 16.510 +ATOM 1383 HB VAL 87 38.465 42.772 17.236 +ATOM 1384 CG1 VAL 87 39.290 41.700 15.470 +ATOM 1385 1HG1 VAL 87 38.935 40.969 14.744 +ATOM 1386 2HG1 VAL 87 39.591 42.610 14.951 +ATOM 1387 3HG1 VAL 87 40.144 41.291 16.010 +ATOM 1388 CG2 VAL 87 36.990 42.850 15.810 +ATOM 1389 1HG2 VAL 87 36.268 43.189 16.553 +ATOM 1390 2HG2 VAL 87 37.425 43.713 15.307 +ATOM 1391 3HG2 VAL 87 36.488 42.218 15.077 +ATOM 1392 C VAL 87 38.740 40.210 18.110 +ATOM 1393 O VAL 87 39.340 39.250 17.700 +ATOM 1394 N TYR 88 39.030 40.730 19.310 +ATOM 1395 H TYR 88 38.608 41.621 19.528 +ATOM 1396 CA TYR 88 40.080 40.220 20.200 +ATOM 1397 HA TYR 88 41.036 40.221 19.677 +ATOM 1398 CB TYR 88 40.200 41.060 21.400 +ATOM 1399 2HB TYR 88 40.557 41.994 20.967 +ATOM 1400 3HB TYR 88 39.172 41.187 21.740 +ATOM 1401 CG TYR 88 41.080 40.680 22.580 +ATOM 1402 CD1 TYR 88 42.450 41.110 22.550 +ATOM 1403 HD1 TYR 88 42.922 41.628 21.715 +ATOM 1404 CE1 TYR 88 43.190 40.820 23.700 +ATOM 1405 HE1 TYR 88 44.204 41.219 23.720 +ATOM 1406 CZ TYR 88 42.640 40.170 24.880 +ATOM 1407 OH TYR 88 43.430 39.950 25.930 +ATOM 1408 HH TYR 88 44.329 40.259 25.794 +ATOM 1409 CE2 TYR 88 41.300 39.650 24.790 +ATOM 1410 HE2 TYR 88 40.857 39.076 25.604 +ATOM 1411 CD2 TYR 88 40.580 39.890 23.650 +ATOM 1412 HD2 TYR 88 39.581 39.468 23.537 +ATOM 1413 C TYR 88 39.960 38.710 20.450 +ATOM 1414 O TYR 88 40.980 37.980 20.450 +ATOM 1415 N ASP 89 38.740 38.230 20.680 +ATOM 1416 H ASP 89 38.058 38.949 20.873 +ATOM 1417 CA ASP 89 38.320 36.810 20.800 +ATOM 1418 HA ASP 89 38.889 36.339 21.601 +ATOM 1419 CB ASP 89 36.800 36.670 21.120 +ATOM 1420 2HB ASP 89 36.795 37.332 21.986 +ATOM 1421 3HB ASP 89 36.227 37.125 20.312 +ATOM 1422 CG ASP 89 36.170 35.330 21.500 +ATOM 1423 OD1 ASP 89 36.850 34.440 22.070 +ATOM 1424 OD2 ASP 89 35.010 35.060 21.090 +ATOM 1425 C ASP 89 38.690 35.960 19.590 +ATOM 1426 O ASP 89 39.260 34.870 19.720 +ATOM 1427 N SER 90 38.520 36.500 18.380 +ATOM 1428 H SER 90 38.193 37.455 18.406 +ATOM 1429 CA SER 90 38.770 35.870 17.040 +ATOM 1430 HA SER 90 38.246 34.915 17.017 +ATOM 1431 CB SER 90 38.300 36.720 15.840 +ATOM 1432 2HB SER 90 38.257 35.981 15.040 +ATOM 1433 3HB SER 90 37.287 36.993 16.137 +ATOM 1434 OG SER 90 38.970 37.850 15.390 +ATOM 1435 HG SER 90 38.504 38.220 14.637 +ATOM 1436 C SER 90 40.240 35.610 16.750 +ATOM 1437 O SER 90 40.510 34.490 16.430 +ATOM 1438 N LEU 91 41.100 36.610 17.100 +ATOM 1439 H LEU 91 40.607 37.405 17.480 +ATOM 1440 CA LEU 91 42.570 36.710 16.930 +ATOM 1441 HA LEU 91 42.856 36.461 15.908 +ATOM 1442 CB LEU 91 43.000 38.130 17.220 +ATOM 1443 2HB LEU 91 42.685 38.409 18.225 +ATOM 1444 3HB LEU 91 44.089 38.108 17.174 +ATOM 1445 CG LEU 91 42.480 39.130 16.240 +ATOM 1446 HG LEU 91 41.391 39.103 16.193 +ATOM 1447 CD1 LEU 91 42.940 40.520 16.750 +ATOM 1448 1HD1 LEU 91 44.029 40.548 16.797 +ATOM 1449 2HD1 LEU 91 42.586 41.293 16.068 +ATOM 1450 3HD1 LEU 91 42.529 40.697 17.744 +ATOM 1451 CD2 LEU 91 43.000 39.040 14.820 +ATOM 1452 1HD2 LEU 91 42.750 38.065 14.402 +ATOM 1453 2HD2 LEU 91 42.542 39.823 14.215 +ATOM 1454 3HD2 LEU 91 44.082 39.168 14.820 +ATOM 1455 C LEU 91 43.390 35.720 17.780 +ATOM 1456 O LEU 91 43.130 35.550 19.000 +ATOM 1457 N ASP 92 44.370 35.040 17.110 +ATOM 1458 H ASP 92 44.433 35.025 16.102 +ATOM 1459 CA ASP 92 45.340 34.250 17.880 +ATOM 1460 HA ASP 92 44.814 33.556 18.536 +ATOM 1461 CB ASP 92 46.260 33.430 16.920 +ATOM 1462 2HB ASP 92 46.964 32.979 17.619 +ATOM 1463 3HB ASP 92 45.716 32.645 16.395 +ATOM 1464 CG ASP 92 47.030 34.290 15.900 +ATOM 1465 OD1 ASP 92 46.440 34.670 14.900 +ATOM 1466 OD2 ASP 92 48.260 34.410 16.140 +ATOM 1467 C ASP 92 46.220 35.110 18.810 +ATOM 1468 O ASP 92 46.440 36.260 18.570 +ATOM 1469 N ALA 93 46.810 34.590 19.880 +ATOM 1470 H ALA 93 46.839 33.582 19.941 +ATOM 1471 CA ALA 93 47.420 35.380 20.980 +ATOM 1472 HA ALA 93 46.630 35.905 21.517 +ATOM 1473 CB ALA 93 48.100 34.410 21.940 +ATOM 1474 1HB ALA 93 48.900 33.883 21.419 +ATOM 1475 2HB ALA 93 48.518 34.963 22.781 +ATOM 1476 3HB ALA 93 47.369 33.689 22.307 +ATOM 1477 C ALA 93 48.470 36.400 20.530 +ATOM 1478 O ALA 93 48.560 37.450 21.110 +ATOM 1479 N VAL 94 49.390 36.060 19.700 +ATOM 1480 H VAL 94 49.405 35.065 19.528 +ATOM 1481 CA VAL 94 50.460 36.840 19.210 +ATOM 1482 HA VAL 94 50.880 37.179 20.157 +ATOM 1483 CB VAL 94 51.520 36.070 18.460 +ATOM 1484 HB VAL 94 51.139 35.708 17.505 +ATOM 1485 CG1 VAL 94 52.680 37.060 18.210 +ATOM 1486 1HG1 VAL 94 53.062 37.422 19.165 +ATOM 1487 2HG1 VAL 94 53.479 36.555 17.668 +ATOM 1488 3HG1 VAL 94 52.318 37.903 17.621 +ATOM 1489 CG2 VAL 94 52.200 35.010 19.390 +ATOM 1490 1HG2 VAL 94 51.448 34.309 19.753 +ATOM 1491 2HG2 VAL 94 52.960 34.467 18.828 +ATOM 1492 3HG2 VAL 94 52.666 35.514 20.237 +ATOM 1493 C VAL 94 49.900 38.100 18.470 +ATOM 1494 O VAL 94 50.330 39.270 18.730 +ATOM 1495 N ARG 95 48.760 37.990 17.690 +ATOM 1496 H ARG 95 48.351 37.080 17.531 +ATOM 1497 CA ARG 95 48.060 39.180 17.150 +ATOM 1498 HA ARG 95 48.777 39.909 16.771 +ATOM 1499 CB ARG 95 47.120 38.720 15.950 +ATOM 1500 2HB ARG 95 46.387 38.054 16.405 +ATOM 1501 3HB ARG 95 46.624 39.631 15.615 +ATOM 1502 CG ARG 95 47.780 38.010 14.730 +ATOM 1503 2HG ARG 95 48.721 38.541 14.590 +ATOM 1504 3HG ARG 95 47.983 37.000 15.087 +ATOM 1505 CD ARG 95 47.050 37.940 13.430 +ATOM 1506 2HD ARG 95 46.206 37.271 13.594 +ATOM 1507 3HD ARG 95 46.682 38.948 13.237 +ATOM 1508 NE ARG 95 47.790 37.480 12.260 +ATOM 1509 HE ARG 95 48.275 38.222 11.775 +ATOM 1510 CZ ARG 95 47.900 36.230 11.790 +ATOM 1511 NH1 ARG 95 47.500 35.200 12.450 +ATOM 1512 1HH1 ARG 95 47.083 35.319 13.362 +ATOM 1513 2HH1 ARG 95 47.605 34.277 12.053 +ATOM 1514 NH2 ARG 95 48.390 35.950 10.660 +ATOM 1515 1HH2 ARG 95 48.724 36.691 10.060 +ATOM 1516 2HH2 ARG 95 48.446 34.987 10.362 +ATOM 1517 C ARG 95 47.100 39.830 18.180 +ATOM 1518 O ARG 95 46.940 41.060 18.180 +ATOM 1519 N ARG 96 46.610 39.130 19.230 +ATOM 1520 H ARG 96 46.337 38.161 19.145 +ATOM 1521 CA ARG 96 46.220 39.880 20.490 +ATOM 1522 HA ARG 96 45.393 40.550 20.256 +ATOM 1523 CB ARG 96 45.780 38.930 21.640 +ATOM 1524 2HB ARG 96 46.639 38.329 21.938 +ATOM 1525 3HB ARG 96 45.453 39.538 22.483 +ATOM 1526 CG ARG 96 44.630 38.000 21.200 +ATOM 1527 2HG ARG 96 43.866 38.628 20.742 +ATOM 1528 3HG ARG 96 45.035 37.319 20.452 +ATOM 1529 CD ARG 96 44.000 37.180 22.360 +ATOM 1530 2HD ARG 96 44.724 36.467 22.754 +ATOM 1531 3HD ARG 96 43.676 37.847 23.159 +ATOM 1532 NE ARG 96 42.850 36.450 21.870 +ATOM 1533 HE ARG 96 42.791 36.402 20.863 +ATOM 1534 CZ ARG 96 42.000 35.800 22.560 +ATOM 1535 NH1 ARG 96 42.110 35.680 23.860 +ATOM 1536 1HH1 ARG 96 42.887 36.111 24.340 +ATOM 1537 2HH1 ARG 96 41.417 35.157 24.376 +ATOM 1538 NH2 ARG 96 40.900 35.280 22.150 +ATOM 1539 1HH2 ARG 96 40.634 35.369 21.180 +ATOM 1540 2HH2 ARG 96 40.306 34.785 22.800 +ATOM 1541 C ARG 96 47.200 40.950 20.980 +ATOM 1542 O ARG 96 46.860 42.100 21.120 +ATOM 1543 N ALA 97 48.420 40.490 21.330 +ATOM 1544 H ALA 97 48.605 39.500 21.408 +ATOM 1545 CA ALA 97 49.500 41.460 21.770 +ATOM 1546 HA ALA 97 49.205 41.881 22.731 +ATOM 1547 CB ALA 97 50.740 40.710 21.950 +ATOM 1548 1HB ALA 97 51.053 40.290 20.994 +ATOM 1549 2HB ALA 97 51.517 41.376 22.326 +ATOM 1550 3HB ALA 97 50.577 39.903 22.665 +ATOM 1551 C ALA 97 49.620 42.690 20.790 +ATOM 1552 O ALA 97 49.870 43.770 21.300 +ATOM 1553 N ALA 98 49.600 42.450 19.450 +ATOM 1554 H ALA 98 49.759 41.484 19.202 +ATOM 1555 CA ALA 98 49.550 43.440 18.380 +ATOM 1556 HA ALA 98 50.500 43.968 18.456 +ATOM 1557 CB ALA 98 49.410 42.900 16.980 +ATOM 1558 1HB ALA 98 48.459 42.376 16.886 +ATOM 1559 2HB ALA 98 49.443 43.724 16.267 +ATOM 1560 3HB ALA 98 50.227 42.209 16.773 +ATOM 1561 C ALA 98 48.470 44.470 18.770 +ATOM 1562 O ALA 98 48.770 45.600 18.880 +ATOM 1563 N ALA 99 47.200 44.080 18.950 +ATOM 1564 H ALA 99 47.043 43.160 18.565 +ATOM 1565 CA ALA 99 46.070 44.820 19.420 +ATOM 1566 HA ALA 99 45.974 45.560 18.626 +ATOM 1567 CB ALA 99 44.760 43.940 19.450 +ATOM 1568 1HB ALA 99 44.837 43.200 20.246 +ATOM 1569 2HB ALA 99 43.896 44.579 19.632 +ATOM 1570 3HB ALA 99 44.641 43.432 18.493 +ATOM 1571 C ALA 99 46.260 45.630 20.800 +ATOM 1572 O ALA 99 45.850 46.780 20.890 +ATOM 1573 N ILE 100 46.790 44.960 21.820 +ATOM 1574 H ILE 100 47.016 43.988 21.663 +ATOM 1575 CA ILE 100 47.030 45.540 23.200 +ATOM 1576 HA ILE 100 46.132 46.021 23.588 +ATOM 1577 CB ILE 100 47.510 44.410 24.220 +ATOM 1578 HB ILE 100 48.341 43.886 23.749 +ATOM 1579 CG2 ILE 100 47.940 44.930 25.550 +ATOM 1580 1HG2 ILE 100 47.109 45.454 26.022 +ATOM 1581 2HG2 ILE 100 48.251 44.099 26.183 +ATOM 1582 3HG2 ILE 100 48.775 45.618 25.419 +ATOM 1583 CG1 ILE 100 46.330 43.460 24.330 +ATOM 1584 2HG1 ILE 100 45.621 43.861 25.054 +ATOM 1585 3HG1 ILE 100 45.848 43.382 23.356 +ATOM 1586 CD1 ILE 100 46.800 42.050 24.790 +ATOM 1587 1HD1 ILE 100 47.282 42.127 25.765 +ATOM 1588 2HD1 ILE 100 45.939 41.385 24.862 +ATOM 1589 3HD1 ILE 100 47.509 41.648 24.066 +ATOM 1590 C ILE 100 48.090 46.650 22.990 +ATOM 1591 O ILE 100 47.850 47.680 23.530 +ATOM 1592 N ASN 101 49.110 46.420 22.170 +ATOM 1593 H ASN 101 49.182 45.513 21.731 +ATOM 1594 CA ASN 101 50.170 47.380 21.940 +ATOM 1595 HA ASN 101 50.678 47.653 22.865 +ATOM 1596 CB ASN 101 51.180 46.690 21.010 +ATOM 1597 2HB ASN 101 51.328 45.689 21.416 +ATOM 1598 3HB ASN 101 50.882 46.616 19.964 +ATOM 1599 CG ASN 101 52.520 47.460 21.090 +ATOM 1600 OD1 ASN 101 52.570 48.690 20.920 +ATOM 1601 ND2 ASN 101 53.670 46.820 21.230 +ATOM 1602 1HD2 ASN 101 54.533 47.343 21.280 +ATOM 1603 2HD2 ASN 101 53.680 45.812 21.286 +ATOM 1604 C ASN 101 49.580 48.640 21.390 +ATOM 1605 O ASN 101 49.860 49.690 21.900 +ATOM 1606 N MET 102 48.700 48.630 20.360 +ATOM 1607 H MET 102 48.744 47.836 19.738 +ATOM 1608 CA MET 102 47.890 49.780 19.960 +ATOM 1609 HA MET 102 48.532 50.602 19.645 +ATOM 1610 CB MET 102 47.010 49.400 18.820 +ATOM 1611 2HB MET 102 46.305 48.658 19.196 +ATOM 1612 3HB MET 102 46.468 50.298 18.524 +ATOM 1613 CG MET 102 47.740 48.840 17.630 +ATOM 1614 2HG MET 102 48.545 49.540 17.404 +ATOM 1615 3HG MET 102 48.165 47.888 17.948 +ATOM 1616 SD MET 102 46.750 48.580 16.150 +ATOM 1617 CE MET 102 46.210 50.210 15.620 +ATOM 1618 1HE MET 102 47.081 50.830 15.406 +ATOM 1619 2HE MET 102 45.601 50.117 14.721 +ATOM 1620 3HE MET 102 45.620 50.673 16.411 +ATOM 1621 C MET 102 47.190 50.520 21.130 +ATOM 1622 O MET 102 47.400 51.690 21.400 +ATOM 1623 N VAL 103 46.360 49.810 21.870 +ATOM 1624 H VAL 103 46.131 48.873 21.570 +ATOM 1625 CA VAL 103 45.620 50.380 23.020 +ATOM 1626 HA VAL 103 45.029 51.168 22.555 +ATOM 1627 CB VAL 103 44.650 49.370 23.710 +ATOM 1628 HB VAL 103 45.290 48.617 24.168 +ATOM 1629 CG1 VAL 103 43.710 49.920 24.740 +ATOM 1630 1HG1 VAL 103 43.069 50.673 24.282 +ATOM 1631 2HG1 VAL 103 43.095 49.113 25.139 +ATOM 1632 3HG1 VAL 103 44.282 50.374 25.549 +ATOM 1633 CG2 VAL 103 43.720 48.930 22.590 +ATOM 1634 1HG2 VAL 103 44.302 48.463 21.796 +ATOM 1635 2HG2 VAL 103 42.996 48.214 22.978 +ATOM 1636 3HG2 VAL 103 43.194 49.798 22.192 +ATOM 1637 C VAL 103 46.480 51.060 24.070 +ATOM 1638 O VAL 103 46.100 52.090 24.620 +ATOM 1639 N PHE 104 47.610 50.450 24.460 +ATOM 1640 H PHE 104 47.675 49.464 24.250 +ATOM 1641 CA PHE 104 48.660 51.060 25.330 +ATOM 1642 HA PHE 104 48.274 51.245 26.332 +ATOM 1643 CB PHE 104 49.830 50.080 25.430 +ATOM 1644 2HB PHE 104 49.489 49.045 25.455 +ATOM 1645 3HB PHE 104 50.455 50.235 24.551 +ATOM 1646 CG PHE 104 50.720 50.270 26.630 +ATOM 1647 CD1 PHE 104 51.810 51.220 26.590 +ATOM 1648 HD1 PHE 104 51.995 51.784 25.676 +ATOM 1649 CE1 PHE 104 52.630 51.420 27.720 +ATOM 1650 HE1 PHE 104 53.545 52.011 27.689 +ATOM 1651 CZ PHE 104 52.230 50.830 28.900 +ATOM 1652 HZ PHE 104 52.743 51.201 29.787 +ATOM 1653 CE2 PHE 104 51.260 49.840 29.020 +ATOM 1654 HE2 PHE 104 51.073 49.279 29.935 +ATOM 1655 CD2 PHE 104 50.500 49.580 27.870 +ATOM 1656 HD2 PHE 104 49.709 48.831 27.897 +ATOM 1657 C PHE 104 49.020 52.460 24.920 +ATOM 1658 O PHE 104 49.130 53.370 25.770 +ATOM 1659 N GLN 105 49.040 52.640 23.610 +ATOM 1660 H GLN 105 48.665 51.890 23.047 +ATOM 1661 CA GLN 105 49.530 53.840 22.930 +ATOM 1662 HA GLN 105 50.379 54.211 23.504 +ATOM 1663 CB GLN 105 49.980 53.640 21.440 +ATOM 1664 2HB GLN 105 50.545 52.709 21.390 +ATOM 1665 3HB GLN 105 49.078 53.550 20.834 +ATOM 1666 CG GLN 105 50.850 54.800 20.900 +ATOM 1667 2HG GLN 105 50.188 55.660 21.007 +ATOM 1668 3HG GLN 105 51.719 54.928 21.546 +ATOM 1669 CD GLN 105 51.310 54.730 19.500 +ATOM 1670 OE1 GLN 105 51.730 53.670 19.030 +ATOM 1671 NE2 GLN 105 51.350 55.810 18.800 +ATOM 1672 1HE2 GLN 105 51.663 55.775 17.840 +ATOM 1673 2HE2 GLN 105 51.068 56.687 19.214 +ATOM 1674 C GLN 105 48.390 54.870 22.890 +ATOM 1675 O GLN 105 48.690 56.040 23.100 +ATOM 1676 N MET 106 47.160 54.600 22.540 +ATOM 1677 H MET 106 46.872 53.638 22.431 +ATOM 1678 CA MET 106 46.200 55.660 22.190 +ATOM 1679 HA MET 106 46.506 56.616 22.616 +ATOM 1680 CB MET 106 46.160 55.800 20.590 +ATOM 1681 2HB MET 106 45.677 56.744 20.337 +ATOM 1682 3HB MET 106 47.184 55.805 20.217 +ATOM 1683 CG MET 106 45.380 54.630 19.940 +ATOM 1684 2HG MET 106 45.721 53.683 20.358 +ATOM 1685 3HG MET 106 44.313 54.747 20.131 +ATOM 1686 SD MET 106 45.660 54.630 18.200 +ATOM 1687 CE MET 106 47.170 53.610 17.990 +ATOM 1688 1HE MET 106 46.988 52.607 18.375 +ATOM 1689 2HE MET 106 47.425 53.551 16.932 +ATOM 1690 3HE MET 106 47.995 54.065 18.538 +ATOM 1691 C MET 106 44.880 55.350 22.810 +ATOM 1692 O MET 106 43.960 56.090 22.400 +ATOM 1693 N GLY 107 44.690 54.300 23.520 +ATOM 1694 H GLY 107 45.460 53.669 23.691 +ATOM 1695 CA GLY 107 43.360 53.970 24.110 +ATOM 1696 2HA GLY 107 43.600 53.357 24.979 +ATOM 1697 3HA GLY 107 42.971 54.933 24.442 +ATOM 1698 C GLY 107 42.290 53.260 23.280 +ATOM 1699 O GLY 107 42.340 53.360 22.070 +ATOM 1700 N GLU 108 41.300 52.670 23.960 +ATOM 1701 H GLU 108 41.362 52.776 24.963 +ATOM 1702 CA GLU 108 40.210 51.840 23.410 +ATOM 1703 HA GLU 108 40.573 50.934 22.925 +ATOM 1704 CB GLU 108 39.380 51.440 24.640 +ATOM 1705 2HB GLU 108 38.551 50.843 24.259 +ATOM 1706 3HB GLU 108 40.031 50.811 25.248 +ATOM 1707 CG GLU 108 38.830 52.590 25.500 +ATOM 1708 2HG GLU 108 39.640 53.314 25.586 +ATOM 1709 3HG GLU 108 38.005 53.033 24.942 +ATOM 1710 CD GLU 108 38.350 52.200 26.890 +ATOM 1711 OE1 GLU 108 39.150 52.310 27.830 +ATOM 1712 OE2 GLU 108 37.160 51.780 26.970 +ATOM 1713 C GLU 108 39.400 52.610 22.300 +ATOM 1714 O GLU 108 39.220 52.080 21.170 +ATOM 1715 N THR 109 39.000 53.840 22.560 +ATOM 1716 H THR 109 39.244 54.273 23.439 +ATOM 1717 CA THR 109 38.200 54.590 21.630 +ATOM 1718 HA THR 109 37.333 53.971 21.398 +ATOM 1719 CB THR 109 37.700 55.960 22.190 +ATOM 1720 HB THR 109 38.465 56.715 22.006 +ATOM 1721 CG2 THR 109 36.370 56.390 21.500 +ATOM 1722 1HG2 THR 109 35.605 55.636 21.684 +ATOM 1723 2HG2 THR 109 36.042 57.347 21.907 +ATOM 1724 3HG2 THR 109 36.532 56.488 20.427 +ATOM 1725 OG1 THR 109 37.430 55.800 23.610 +ATOM 1726 1HG THR 109 37.121 56.633 23.973 +ATOM 1727 C THR 109 38.980 54.890 20.340 +ATOM 1728 O THR 109 38.420 54.910 19.220 +ATOM 1729 N GLY 110 40.260 55.170 20.490 +ATOM 1730 H GLY 110 40.556 55.187 21.455 +ATOM 1731 CA GLY 110 41.230 55.440 19.480 +ATOM 1732 2HA GLY 110 40.892 56.279 18.871 +ATOM 1733 3HA GLY 110 42.180 55.693 19.951 +ATOM 1734 C GLY 110 41.430 54.220 18.580 +ATOM 1735 O GLY 110 41.160 54.290 17.360 +ATOM 1736 N VAL 111 41.740 53.030 19.080 +ATOM 1737 H VAL 111 42.075 53.067 20.032 +ATOM 1738 CA VAL 111 41.760 51.690 18.360 +ATOM 1739 HA VAL 111 42.390 51.773 17.474 +ATOM 1740 CB VAL 111 42.370 50.680 19.290 +ATOM 1741 HB VAL 111 41.681 50.608 20.132 +ATOM 1742 CG1 VAL 111 42.640 49.280 18.730 +ATOM 1743 1HG1 VAL 111 43.329 49.351 17.889 +ATOM 1744 2HG1 VAL 111 43.080 48.656 19.508 +ATOM 1745 3HG1 VAL 111 41.703 48.835 18.395 +ATOM 1746 CG2 VAL 111 43.820 51.180 19.750 +ATOM 1747 1HG2 VAL 111 43.729 52.137 20.264 +ATOM 1748 2HG2 VAL 111 44.261 50.446 20.425 +ATOM 1749 3HG2 VAL 111 44.459 51.298 18.875 +ATOM 1750 C VAL 111 40.400 51.190 17.790 +ATOM 1751 O VAL 111 40.360 50.660 16.650 +ATOM 1752 N ALA 112 39.300 51.240 18.550 +ATOM 1753 H ALA 112 39.363 51.488 19.527 +ATOM 1754 CA ALA 112 37.930 50.940 17.970 +ATOM 1755 HA ALA 112 37.893 49.895 17.664 +ATOM 1756 CB ALA 112 36.810 51.190 19.030 +ATOM 1757 1HB ALA 112 36.829 52.235 19.340 +ATOM 1758 2HB ALA 112 35.838 50.958 18.594 +ATOM 1759 3HB ALA 112 36.980 50.552 19.897 +ATOM 1760 C ALA 112 37.610 51.820 16.770 +ATOM 1761 O ALA 112 36.760 51.390 15.990 +ATOM 1762 N GLY 113 38.160 53.030 16.590 +ATOM 1763 H GLY 113 38.651 53.383 17.399 +ATOM 1764 CA GLY 113 38.120 53.890 15.340 +ATOM 1765 2HA GLY 113 37.090 54.219 15.201 +ATOM 1766 3HA GLY 113 38.757 54.757 15.518 +ATOM 1767 C GLY 113 38.610 53.150 14.020 +ATOM 1768 O GLY 113 38.190 53.560 12.960 +ATOM 1769 N PHE 114 39.510 52.110 14.130 +ATOM 1770 H PHE 114 40.026 51.948 14.983 +ATOM 1771 CA PHE 114 39.920 51.340 12.880 +ATOM 1772 HA PHE 114 40.004 52.023 12.035 +ATOM 1773 CB PHE 114 41.310 50.640 13.100 +ATOM 1774 2HB PHE 114 41.425 49.857 13.850 +ATOM 1775 3HB PHE 114 41.346 50.197 12.105 +ATOM 1776 CG PHE 114 42.530 51.540 13.220 +ATOM 1777 CD1 PHE 114 42.910 52.060 14.430 +ATOM 1778 HD1 PHE 114 42.328 51.893 15.337 +ATOM 1779 CE1 PHE 114 44.060 52.810 14.480 +ATOM 1780 HE1 PHE 114 44.265 53.355 15.401 +ATOM 1781 CZ PHE 114 44.950 52.890 13.410 +ATOM 1782 HZ PHE 114 45.854 53.495 13.483 +ATOM 1783 CE2 PHE 114 44.680 52.200 12.260 +ATOM 1784 HE2 PHE 114 45.389 52.164 11.433 +ATOM 1785 CD2 PHE 114 43.440 51.520 12.160 +ATOM 1786 HD2 PHE 114 43.189 50.975 11.250 +ATOM 1787 C PHE 114 38.870 50.390 12.260 +ATOM 1788 O PHE 114 39.190 49.230 12.160 +ATOM 1789 N THR 115 37.710 50.970 11.840 +ATOM 1790 H THR 115 37.602 51.973 11.786 +ATOM 1791 CA THR 115 36.520 50.120 11.590 +ATOM 1792 HA THR 115 36.214 49.522 12.449 +ATOM 1793 CB THR 115 35.340 51.020 11.170 +ATOM 1794 HB THR 115 35.716 51.581 10.315 +ATOM 1795 CG2 THR 115 33.980 50.360 10.800 +ATOM 1796 1HG2 THR 115 33.603 49.799 11.655 +ATOM 1797 2HG2 THR 115 33.262 51.134 10.529 +ATOM 1798 3HG2 THR 115 34.121 49.685 9.956 +ATOM 1799 OG1 THR 115 35.150 51.950 12.240 +ATOM 1800 1HG THR 115 34.421 52.538 12.027 +ATOM 1801 C THR 115 36.730 48.970 10.600 +ATOM 1802 O THR 115 36.670 47.740 10.920 +ATOM 1803 N ASN 116 37.220 49.280 9.360 +ATOM 1804 H ASN 116 37.338 50.274 9.224 +ATOM 1805 CA ASN 116 37.610 48.370 8.260 +ATOM 1806 HA ASN 116 36.747 47.814 7.893 +ATOM 1807 CB ASN 116 38.180 49.220 7.100 +ATOM 1808 2HB ASN 116 37.661 50.161 6.915 +ATOM 1809 3HB ASN 116 39.210 49.425 7.391 +ATOM 1810 CG ASN 116 38.190 48.420 5.830 +ATOM 1811 OD1 ASN 116 37.220 47.900 5.400 +ATOM 1812 ND2 ASN 116 39.330 48.460 5.170 +ATOM 1813 1HD2 ASN 116 39.426 47.950 4.303 +ATOM 1814 2HD2 ASN 116 40.102 49.000 5.534 +ATOM 1815 C ASN 116 38.760 47.360 8.760 +ATOM 1816 O ASN 116 38.540 46.160 8.590 +ATOM 1817 N SER 117 39.820 47.910 9.300 +ATOM 1818 H SER 117 39.977 48.908 9.298 +ATOM 1819 CA SER 117 40.910 47.020 9.820 +ATOM 1820 HA SER 117 41.263 46.454 8.958 +ATOM 1821 CB SER 117 42.150 47.680 10.530 +ATOM 1822 2HB SER 117 41.765 48.267 11.364 +ATOM 1823 3HB SER 117 42.769 46.868 10.912 +ATOM 1824 OG SER 117 42.900 48.480 9.720 +ATOM 1825 HG SER 117 43.634 48.844 10.221 +ATOM 1826 C SER 117 40.470 45.940 10.740 +ATOM 1827 O SER 117 40.840 44.760 10.590 +ATOM 1828 N LEU 118 39.650 46.320 11.750 +ATOM 1829 H LEU 118 39.632 47.308 11.960 +ATOM 1830 CA LEU 118 38.990 45.430 12.640 +ATOM 1831 HA LEU 118 39.727 44.873 13.219 +ATOM 1832 CB LEU 118 38.100 46.200 13.600 +ATOM 1833 2HB LEU 118 37.464 46.878 13.031 +ATOM 1834 3HB LEU 118 37.487 45.421 14.052 +ATOM 1835 CG LEU 118 38.850 47.010 14.740 +ATOM 1836 HG LEU 118 39.433 47.827 14.315 +ATOM 1837 CD1 LEU 118 37.770 47.580 15.660 +ATOM 1838 1HD1 LEU 118 37.186 46.764 16.086 +ATOM 1839 2HD1 LEU 118 38.239 48.148 16.463 +ATOM 1840 3HD1 LEU 118 37.113 48.235 15.088 +ATOM 1841 CD2 LEU 118 39.730 46.000 15.590 +ATOM 1842 1HD2 LEU 118 40.459 45.517 14.940 +ATOM 1843 2HD2 LEU 118 40.251 46.545 16.377 +ATOM 1844 3HD2 LEU 118 39.085 45.244 16.038 +ATOM 1845 C LEU 118 38.280 44.240 11.970 +ATOM 1846 O LEU 118 38.400 43.080 12.350 +ATOM 1847 N ARG 119 37.380 44.680 11.020 +ATOM 1848 H ARG 119 37.203 45.663 10.871 +ATOM 1849 CA ARG 119 36.600 43.740 10.300 +ATOM 1850 HA ARG 119 36.098 43.061 10.990 +ATOM 1851 CB ARG 119 35.570 44.450 9.500 +ATOM 1852 2HB ARG 119 35.069 45.176 10.140 +ATOM 1853 3HB ARG 119 36.062 44.969 8.678 +ATOM 1854 CG ARG 119 34.560 43.490 8.950 +ATOM 1855 2HG ARG 119 35.109 42.601 8.638 +ATOM 1856 3HG ARG 119 33.891 43.234 9.771 +ATOM 1857 CD ARG 119 33.760 44.010 7.800 +ATOM 1858 2HD ARG 119 32.853 43.415 7.695 +ATOM 1859 3HD ARG 119 33.492 45.049 7.990 +ATOM 1860 NE ARG 119 34.530 43.940 6.520 +ATOM 1861 HE ARG 119 34.403 43.061 6.040 +ATOM 1862 CZ ARG 119 35.310 44.850 5.970 +ATOM 1863 NH1 ARG 119 35.150 46.150 6.120 +ATOM 1864 1HH1 ARG 119 34.391 46.500 6.686 +ATOM 1865 2HH1 ARG 119 35.788 46.790 5.668 +ATOM 1866 NH2 ARG 119 36.290 44.390 5.250 +ATOM 1867 1HH2 ARG 119 36.410 43.393 5.145 +ATOM 1868 2HH2 ARG 119 36.926 45.032 4.800 +ATOM 1869 C ARG 119 37.470 42.810 9.420 +ATOM 1870 O ARG 119 37.340 41.590 9.500 +ATOM 1871 N MET 120 38.490 43.330 8.710 +ATOM 1872 H MET 120 38.413 44.335 8.645 +ATOM 1873 CA MET 120 39.530 42.650 7.900 +ATOM 1874 HA MET 120 39.016 42.040 7.157 +ATOM 1875 CB MET 120 40.520 43.590 7.170 +ATOM 1876 2HB MET 120 40.879 44.319 7.896 +ATOM 1877 3HB MET 120 41.356 42.983 6.821 +ATOM 1878 CG MET 120 39.900 44.310 6.000 +ATOM 1879 2HG MET 120 39.488 43.552 5.334 +ATOM 1880 3HG MET 120 39.091 44.928 6.391 +ATOM 1881 SD MET 120 41.080 45.380 5.050 +ATOM 1882 CE MET 120 40.300 45.590 3.480 +ATOM 1883 1HE MET 120 39.331 46.070 3.617 +ATOM 1884 2HE MET 120 40.927 46.214 2.843 +ATOM 1885 3HE MET 120 40.160 44.616 3.010 +ATOM 1886 C MET 120 40.210 41.550 8.780 +ATOM 1887 O MET 120 40.320 40.370 8.360 +ATOM 1888 N LEU 121 40.750 41.990 9.930 +ATOM 1889 H LEU 121 40.901 42.981 10.051 +ATOM 1890 CA LEU 121 41.250 41.050 11.010 +ATOM 1891 HA LEU 121 42.098 40.453 10.674 +ATOM 1892 CB LEU 121 41.700 41.930 12.140 +ATOM 1893 2HB LEU 121 40.855 42.557 12.425 +ATOM 1894 3HB LEU 121 41.882 41.191 12.920 +ATOM 1895 CG LEU 121 42.970 42.820 11.960 +ATOM 1896 HG LEU 121 42.839 43.510 11.126 +ATOM 1897 CD1 LEU 121 43.160 43.630 13.280 +ATOM 1898 1HD1 LEU 121 43.291 42.941 14.114 +ATOM 1899 2HD1 LEU 121 44.041 44.266 13.193 +ATOM 1900 3HD1 LEU 121 42.281 44.250 13.456 +ATOM 1901 CD2 LEU 121 44.120 41.870 11.820 +ATOM 1902 1HD2 LEU 121 43.960 41.231 10.952 +ATOM 1903 2HD2 LEU 121 45.044 42.434 11.690 +ATOM 1904 3HD2 LEU 121 44.194 41.254 12.716 +ATOM 1905 C LEU 121 40.220 39.980 11.440 +ATOM 1906 O LEU 121 40.660 38.840 11.450 +ATOM 1907 N GLN 122 38.940 40.320 11.680 +ATOM 1908 H GLN 122 38.668 41.290 11.614 +ATOM 1909 CA GLN 122 37.880 39.300 12.050 +ATOM 1910 HA GLN 122 38.176 38.715 12.921 +ATOM 1911 CB GLN 122 36.620 40.070 12.390 +ATOM 1912 2HB GLN 122 36.895 40.823 13.128 +ATOM 1913 3HB GLN 122 36.290 40.562 11.475 +ATOM 1914 CG GLN 122 35.490 39.210 12.940 +ATOM 1915 2HG GLN 122 35.000 38.664 12.133 +ATOM 1916 3HG GLN 122 35.886 38.502 13.669 +ATOM 1917 CD GLN 122 34.470 40.080 13.620 +ATOM 1918 OE1 GLN 122 34.430 40.070 14.860 +ATOM 1919 NE2 GLN 122 33.630 40.850 12.970 +ATOM 1920 1HE2 GLN 122 32.966 41.413 13.482 +ATOM 1921 2HE2 GLN 122 33.651 40.876 11.961 +ATOM 1922 C GLN 122 37.570 38.310 10.910 +ATOM 1923 O GLN 122 37.450 37.120 11.110 +ATOM 1924 N GLN 123 37.450 38.820 9.680 +ATOM 1925 H GLN 123 37.379 39.827 9.641 +ATOM 1926 CA GLN 123 37.380 38.080 8.440 +ATOM 1927 HA GLN 123 36.630 37.293 8.516 +ATOM 1928 CB GLN 123 36.990 39.020 7.290 +ATOM 1929 2HB GLN 123 37.653 39.885 7.309 +ATOM 1930 3HB GLN 123 37.116 38.487 6.348 +ATOM 1931 CG GLN 123 35.560 39.480 7.420 +ATOM 1932 2HG GLN 123 34.992 38.550 7.393 +ATOM 1933 3HG GLN 123 35.377 39.989 8.366 +ATOM 1934 CD GLN 123 35.080 40.380 6.280 +ATOM 1935 OE1 GLN 123 35.710 41.380 5.960 +ATOM 1936 NE2 GLN 123 33.930 40.110 5.740 +ATOM 1937 1HE2 GLN 123 33.583 40.684 4.985 +ATOM 1938 2HE2 GLN 123 33.388 39.327 6.078 +ATOM 1939 C GLN 123 38.760 37.360 8.080 +ATOM 1940 O GLN 123 38.950 36.800 6.990 +ATOM 1941 N LYS 124 39.840 37.390 9.010 +ATOM 1942 H LYS 124 39.722 38.056 9.760 +ATOM 1943 CA LYS 124 41.190 36.750 8.830 +ATOM 1944 HA LYS 124 41.924 37.158 9.525 +ATOM 1945 CB LYS 124 41.010 35.230 9.130 +ATOM 1946 2HB LYS 124 40.510 34.796 8.264 +ATOM 1947 3HB LYS 124 42.011 34.807 9.221 +ATOM 1948 CG LYS 124 40.170 34.900 10.450 +ATOM 1949 2HG LYS 124 40.432 35.662 11.184 +ATOM 1950 3HG LYS 124 39.118 35.000 10.183 +ATOM 1951 CD LYS 124 40.420 33.480 11.060 +ATOM 1952 2HD LYS 124 40.601 32.757 10.265 +ATOM 1953 3HD LYS 124 41.280 33.506 11.730 +ATOM 1954 CE LYS 124 39.200 33.080 11.830 +ATOM 1955 2HE LYS 124 38.288 33.326 11.286 +ATOM 1956 3HE LYS 124 39.208 32.015 12.063 +ATOM 1957 NZ LYS 124 39.250 33.850 13.070 +ATOM 1958 1HZ LYS 124 39.242 34.837 12.854 +ATOM 1959 2HZ LYS 124 38.447 33.624 13.639 +ATOM 1960 3HZ LYS 124 40.095 33.622 13.574 +ATOM 1961 C LYS 124 41.910 37.180 7.520 +ATOM 1962 O LYS 124 42.710 36.350 7.030 +ATOM 1963 N ARG 125 41.760 38.380 7.010 +ATOM 1964 H ARG 125 41.008 38.873 7.470 +ATOM 1965 CA ARG 125 42.340 38.970 5.810 +ATOM 1966 HA ARG 125 42.762 38.182 5.186 +ATOM 1967 CB ARG 125 41.250 39.750 4.970 +ATOM 1968 2HB ARG 125 40.443 40.049 5.639 +ATOM 1969 3HB ARG 125 41.713 40.638 4.540 +ATOM 1970 CG ARG 125 40.680 38.870 3.840 +ATOM 1971 2HG ARG 125 40.104 39.537 3.198 +ATOM 1972 3HG ARG 125 41.540 38.490 3.289 +ATOM 1973 CD ARG 125 39.800 37.700 4.280 +ATOM 1974 2HD ARG 125 40.374 37.155 5.029 +ATOM 1975 3HD ARG 125 38.921 38.142 4.749 +ATOM 1976 NE ARG 125 39.350 36.740 3.230 +ATOM 1977 HE ARG 125 39.523 37.001 2.270 +ATOM 1978 CZ ARG 125 38.690 35.620 3.470 +ATOM 1979 NH1 ARG 125 38.590 35.180 4.690 +ATOM 1980 1HH1 ARG 125 39.017 35.696 5.446 +ATOM 1981 2HH1 ARG 125 38.086 34.324 4.875 +ATOM 1982 NH2 ARG 125 38.180 34.880 2.540 +ATOM 1983 1HH2 ARG 125 38.278 35.151 1.572 +ATOM 1984 2HH2 ARG 125 37.686 34.034 2.786 +ATOM 1985 C ARG 125 43.650 39.750 6.130 +ATOM 1986 O ARG 125 43.630 41.050 6.070 +ATOM 1987 N TRP 126 44.710 39.040 6.540 +ATOM 1988 H TRP 126 44.691 38.032 6.474 +ATOM 1989 CA TRP 126 45.950 39.690 7.040 +ATOM 1990 HA TRP 126 45.823 40.237 7.974 +ATOM 1991 CB TRP 126 46.820 38.490 7.300 +ATOM 1992 2HB TRP 126 46.916 38.115 6.281 +ATOM 1993 3HB TRP 126 47.810 38.708 7.701 +ATOM 1994 CG TRP 126 46.270 37.380 8.110 +ATOM 1995 CD1 TRP 126 46.290 36.070 7.770 +ATOM 1996 HD1 TRP 126 46.876 35.852 6.877 +ATOM 1997 NE1 TRP 126 45.560 35.280 8.630 +ATOM 1998 HE1 TRP 126 45.337 34.314 8.439 +ATOM 1999 CE2 TRP 126 45.030 36.040 9.660 +ATOM 2000 CZ2 TRP 126 44.150 35.770 10.740 +ATOM 2001 HZ2 TRP 126 43.806 34.740 10.838 +ATOM 2002 CH2 TRP 126 43.760 36.850 11.640 +ATOM 2003 HH2 TRP 126 43.183 36.684 12.550 +ATOM 2004 CZ3 TRP 126 44.150 38.160 11.310 +ATOM 2005 HZ3 TRP 126 43.788 38.990 11.917 +ATOM 2006 CE3 TRP 126 44.980 38.450 10.240 +ATOM 2007 HE3 TRP 126 45.340 39.477 10.182 +ATOM 2008 CD2 TRP 126 45.420 37.390 9.310 +ATOM 2009 C TRP 126 46.670 40.590 6.110 +ATOM 2010 O TRP 126 47.210 41.620 6.470 +ATOM 2011 N ASP 127 46.710 40.220 4.800 +ATOM 2012 H ASP 127 46.295 39.331 4.559 +ATOM 2013 CA ASP 127 47.370 40.990 3.740 +ATOM 2014 HA ASP 127 48.409 41.188 4.003 +ATOM 2015 CB ASP 127 47.340 40.200 2.470 +ATOM 2016 2HB ASP 127 47.788 39.213 2.585 +ATOM 2017 3HB ASP 127 46.270 40.094 2.290 +ATOM 2018 CG ASP 127 47.980 40.910 1.300 +ATOM 2019 OD1 ASP 127 49.170 41.030 1.320 +ATOM 2020 OD2 ASP 127 47.220 41.210 0.330 +ATOM 2021 C ASP 127 46.840 42.380 3.430 +ATOM 2022 O ASP 127 47.560 43.400 3.420 +ATOM 2023 N GLU 128 45.500 42.450 3.310 +ATOM 2024 H GLU 128 45.071 41.544 3.182 +ATOM 2025 CA GLU 128 44.630 43.670 3.210 +ATOM 2026 HA GLU 128 45.107 44.374 2.528 +ATOM 2027 CB GLU 128 43.190 43.370 2.690 +ATOM 2028 2HB GLU 128 42.602 43.051 3.550 +ATOM 2029 3HB GLU 128 42.790 44.308 2.304 +ATOM 2030 CG GLU 128 43.120 42.290 1.590 +ATOM 2031 2HG GLU 128 43.975 42.445 0.932 +ATOM 2032 3HG GLU 128 43.195 41.308 2.057 +ATOM 2033 CD GLU 128 41.820 42.370 0.770 +ATOM 2034 OE1 GLU 128 41.610 43.290 -0.030 +ATOM 2035 OE2 GLU 128 40.950 41.510 0.920 +ATOM 2036 C GLU 128 44.670 44.400 4.640 +ATOM 2037 O GLU 128 44.930 45.600 4.650 +ATOM 2038 N ALA 129 44.380 43.800 5.760 +ATOM 2039 H ALA 129 44.097 42.831 5.720 +ATOM 2040 CA ALA 129 44.350 44.470 7.040 +ATOM 2041 HA ALA 129 43.502 45.154 7.036 +ATOM 2042 CB ALA 129 44.150 43.430 8.200 +ATOM 2043 1HB ALA 129 44.996 42.743 8.223 +ATOM 2044 2HB ALA 129 44.083 43.956 9.153 +ATOM 2045 3HB ALA 129 43.231 42.868 8.031 +ATOM 2046 C ALA 129 45.680 45.370 7.270 +ATOM 2047 O ALA 129 45.550 46.570 7.720 +ATOM 2048 N ALA 130 46.860 44.730 6.970 +ATOM 2049 H ALA 130 46.788 43.728 6.868 +ATOM 2050 CA ALA 130 48.150 45.320 6.920 +ATOM 2051 HA ALA 130 48.453 45.622 7.923 +ATOM 2052 CB ALA 130 49.050 44.210 6.460 +ATOM 2053 1HB ALA 130 48.764 43.903 5.454 +ATOM 2054 2HB ALA 130 50.083 44.558 6.454 +ATOM 2055 3HB ALA 130 48.957 43.362 7.138 +ATOM 2056 C ALA 130 48.210 46.560 6.110 +ATOM 2057 O ALA 130 48.900 47.580 6.440 +ATOM 2058 N VAL 131 47.530 46.620 4.930 +ATOM 2059 H VAL 131 47.029 45.826 4.558 +ATOM 2060 CA VAL 131 47.670 47.820 4.080 +ATOM 2061 HA VAL 131 48.729 48.073 4.123 +ATOM 2062 CB VAL 131 47.310 47.440 2.620 +ATOM 2063 HB VAL 131 46.360 46.905 2.620 +ATOM 2064 CG1 VAL 131 47.190 48.700 1.740 +ATOM 2065 1HG1 VAL 131 48.140 49.235 1.739 +ATOM 2066 2HG1 VAL 131 46.937 48.409 0.720 +ATOM 2067 3HG1 VAL 131 46.409 49.348 2.137 +ATOM 2068 CG2 VAL 131 48.400 46.670 1.860 +ATOM 2069 1HG2 VAL 131 48.616 45.737 2.380 +ATOM 2070 2HG2 VAL 131 48.054 46.451 0.850 +ATOM 2071 3HG2 VAL 131 49.305 47.275 1.810 +ATOM 2072 C VAL 131 46.860 48.980 4.710 +ATOM 2073 O VAL 131 47.170 50.180 4.550 +ATOM 2074 N ASN 132 45.760 48.640 5.420 +ATOM 2075 H ASN 132 45.519 47.672 5.581 +ATOM 2076 CA ASN 132 44.810 49.700 5.900 +ATOM 2077 HA ASN 132 44.774 50.562 5.233 +ATOM 2078 CB ASN 132 43.450 49.030 5.900 +ATOM 2079 2HB ASN 132 43.245 48.588 4.925 +ATOM 2080 3HB ASN 132 43.524 48.241 6.648 +ATOM 2081 CG ASN 132 42.300 49.940 6.270 +ATOM 2082 OD1 ASN 132 42.100 50.260 7.440 +ATOM 2083 ND2 ASN 132 41.540 50.450 5.280 +ATOM 2084 1HD2 ASN 132 40.767 51.060 5.504 +ATOM 2085 2HD2 ASN 132 41.747 50.220 4.319 +ATOM 2086 C ASN 132 45.280 50.260 7.290 +ATOM 2087 O ASN 132 45.260 51.420 7.570 +ATOM 2088 N LEU 133 45.960 49.380 8.040 +ATOM 2089 H LEU 133 45.769 48.402 7.873 +ATOM 2090 CA LEU 133 46.840 49.740 9.180 +ATOM 2091 HA LEU 133 46.259 50.349 9.872 +ATOM 2092 CB LEU 133 47.420 48.510 9.960 +ATOM 2093 2HB LEU 133 47.841 47.854 9.198 +ATOM 2094 3HB LEU 133 48.213 48.843 10.630 +ATOM 2095 CG LEU 133 46.350 47.740 10.770 +ATOM 2096 HG LEU 133 45.460 47.571 10.164 +ATOM 2097 CD1 LEU 133 46.980 46.350 11.180 +ATOM 2098 1HD1 LEU 133 47.870 46.519 11.786 +ATOM 2099 2HD1 LEU 133 46.253 45.776 11.755 +ATOM 2100 3HD1 LEU 133 47.252 45.795 10.282 +ATOM 2101 CD2 LEU 133 45.840 48.480 12.020 +ATOM 2102 1HD2 LEU 133 45.391 49.428 11.724 +ATOM 2103 2HD2 LEU 133 45.094 47.868 12.526 +ATOM 2104 3HD2 LEU 133 46.674 48.669 12.696 +ATOM 2105 C LEU 133 47.990 50.740 8.710 +ATOM 2106 O LEU 133 48.240 51.760 9.420 +ATOM 2107 N ALA 134 48.650 50.500 7.580 +ATOM 2108 H ALA 134 48.519 49.647 7.056 +ATOM 2109 CA ALA 134 49.720 51.420 7.160 +ATOM 2110 HA ALA 134 50.309 51.662 8.045 +ATOM 2111 CB ALA 134 50.610 50.690 6.170 +ATOM 2112 1HB ALA 134 50.037 50.449 5.274 +ATOM 2113 2HB ALA 134 51.453 51.326 5.901 +ATOM 2114 3HB ALA 134 50.979 49.770 6.623 +ATOM 2115 C ALA 134 49.150 52.820 6.630 +ATOM 2116 O ALA 134 49.950 53.680 6.320 +ATOM 2117 N LYS 135 47.810 52.930 6.310 +ATOM 2118 H LYS 135 47.326 52.062 6.489 +ATOM 2119 CA LYS 135 47.040 54.060 5.690 +ATOM 2120 HA LYS 135 47.724 54.779 5.239 +ATOM 2121 CB LYS 135 46.090 53.500 4.570 +ATOM 2122 2HB LYS 135 45.667 52.581 4.977 +ATOM 2123 3HB LYS 135 45.301 54.243 4.457 +ATOM 2124 CG LYS 135 46.720 53.210 3.200 +ATOM 2125 2HG LYS 135 47.064 54.155 2.780 +ATOM 2126 3HG LYS 135 47.573 52.549 3.354 +ATOM 2127 CD LYS 135 45.730 52.550 2.230 +ATOM 2128 2HD LYS 135 45.505 51.545 2.588 +ATOM 2129 3HD LYS 135 44.814 53.141 2.208 +ATOM 2130 CE LYS 135 46.310 52.470 0.840 +ATOM 2131 2HE LYS 135 47.395 52.509 0.935 +ATOM 2132 3HE LYS 135 46.017 51.509 0.418 +ATOM 2133 NZ LYS 135 45.850 53.570 -0.060 +ATOM 2134 1HZ LYS 135 46.122 54.461 0.331 +ATOM 2135 2HZ LYS 135 46.273 53.459 -0.971 +ATOM 2136 3HZ LYS 135 44.845 53.534 -0.149 +ATOM 2137 C LYS 135 46.280 54.840 6.780 +ATOM 2138 O LYS 135 45.080 55.160 6.740 +ATOM 2139 N SER 136 47.060 55.340 7.750 +ATOM 2140 H SER 136 48.062 55.392 7.632 +ATOM 2141 CA SER 136 46.490 55.790 9.010 +ATOM 2142 HA SER 136 45.499 56.205 8.824 +ATOM 2143 CB SER 136 46.360 54.650 10.020 +ATOM 2144 2HB SER 136 45.766 55.010 10.860 +ATOM 2145 3HB SER 136 45.838 53.826 9.534 +ATOM 2146 OG SER 136 47.620 54.200 10.490 +ATOM 2147 HG SER 136 47.491 53.487 11.119 +ATOM 2148 C SER 136 47.360 56.930 9.660 +ATOM 2149 O SER 136 48.590 56.970 9.560 +ATOM 2150 N ARG 137 46.710 57.790 10.420 +ATOM 2151 H ARG 137 45.703 57.719 10.430 +ATOM 2152 CA ARG 137 47.340 58.900 11.160 +ATOM 2153 HA ARG 137 47.966 59.474 10.477 +ATOM 2154 CB ARG 137 46.310 59.830 11.770 +ATOM 2155 2HB ARG 137 45.785 60.342 10.964 +ATOM 2156 3HB ARG 137 45.601 59.233 12.344 +ATOM 2157 CG ARG 137 46.990 60.900 12.720 +ATOM 2158 2HG ARG 137 47.650 60.380 13.414 +ATOM 2159 3HG ARG 137 47.575 61.587 12.108 +ATOM 2160 CD ARG 137 45.950 61.680 13.500 +ATOM 2161 2HD ARG 137 45.392 62.343 12.839 +ATOM 2162 3HD ARG 137 45.259 61.003 14.002 +ATOM 2163 NE ARG 137 46.630 62.490 14.510 +ATOM 2164 HE ARG 137 46.647 63.429 14.139 +ATOM 2165 CZ ARG 137 47.290 62.240 15.660 +ATOM 2166 NH1 ARG 137 47.180 61.080 16.210 +ATOM 2167 1HH1 ARG 137 46.604 60.372 15.778 +ATOM 2168 2HH1 ARG 137 47.671 60.884 17.071 +ATOM 2169 NH2 ARG 137 47.900 63.170 16.300 +ATOM 2170 1HH2 ARG 137 47.891 64.114 15.942 +ATOM 2171 2HH2 ARG 137 48.386 62.953 17.158 +ATOM 2172 C ARG 137 48.290 58.250 12.190 +ATOM 2173 O ARG 137 49.430 58.650 12.230 +ATOM 2174 N TRP 138 47.980 57.210 12.870 +ATOM 2175 H TRP 138 46.985 57.084 12.989 +ATOM 2176 CA TRP 138 48.890 56.330 13.620 +ATOM 2177 HA TRP 138 49.293 56.897 14.459 +ATOM 2178 CB TRP 138 48.200 55.020 14.180 +ATOM 2179 2HB TRP 138 47.539 55.496 14.904 +ATOM 2180 3HB TRP 138 47.605 54.467 13.454 +ATOM 2181 CG TRP 138 49.010 54.000 14.940 +ATOM 2182 CD1 TRP 138 49.760 54.290 16.050 +ATOM 2183 HD1 TRP 138 49.683 55.311 16.424 +ATOM 2184 NE1 TRP 138 50.480 53.180 16.470 +ATOM 2185 HE1 TRP 138 51.255 53.147 17.117 +ATOM 2186 CE2 TRP 138 50.050 52.120 15.660 +ATOM 2187 CZ2 TRP 138 50.340 50.750 15.700 +ATOM 2188 HZ2 TRP 138 50.924 50.511 16.589 +ATOM 2189 CH2 TRP 138 49.940 49.790 14.730 +ATOM 2190 HH2 TRP 138 50.100 48.713 14.770 +ATOM 2191 CZ3 TRP 138 49.270 50.340 13.620 +ATOM 2192 HZ3 TRP 138 48.998 49.720 12.766 +ATOM 2193 CE3 TRP 138 48.930 51.710 13.580 +ATOM 2194 HE3 TRP 138 48.110 51.903 12.889 +ATOM 2195 CD2 TRP 138 49.350 52.650 14.570 +ATOM 2196 C TRP 138 50.200 55.960 12.960 +ATOM 2197 O TRP 138 51.240 56.110 13.620 +ATOM 2198 N TYR 139 50.190 55.640 11.660 +ATOM 2199 H TYR 139 49.358 55.308 11.193 +ATOM 2200 CA TYR 139 51.460 55.560 10.950 +ATOM 2201 HA TYR 139 52.171 54.930 11.485 +ATOM 2202 CB TYR 139 51.190 54.940 9.590 +ATOM 2203 2HB TYR 139 50.718 53.978 9.791 +ATOM 2204 3HB TYR 139 50.509 55.564 9.012 +ATOM 2205 CG TYR 139 52.470 54.720 8.800 +ATOM 2206 CD1 TYR 139 53.020 53.400 8.840 +ATOM 2207 HD1 TYR 139 52.400 52.637 9.312 +ATOM 2208 CE1 TYR 139 54.270 53.060 8.320 +ATOM 2209 HE1 TYR 139 54.684 52.072 8.522 +ATOM 2210 CZ TYR 139 55.090 54.070 7.820 +ATOM 2211 OH TYR 139 56.260 53.650 7.270 +ATOM 2212 HH TYR 139 56.368 52.697 7.300 +ATOM 2213 CE2 TYR 139 54.550 55.360 7.630 +ATOM 2214 HE2 TYR 139 55.155 56.123 7.140 +ATOM 2215 CD2 TYR 139 53.230 55.670 8.070 +ATOM 2216 HD2 TYR 139 52.796 56.644 7.846 +ATOM 2217 C TYR 139 52.340 56.820 10.870 +ATOM 2218 O TYR 139 53.420 56.870 11.490 +ATOM 2219 N ASN 140 51.850 57.840 10.130 +ATOM 2220 H ASN 140 51.009 57.655 9.603 +ATOM 2221 CA ASN 140 52.520 59.180 9.960 +ATOM 2222 HA ASN 140 53.414 59.092 9.343 +ATOM 2223 CB ASN 140 51.530 60.130 9.260 +ATOM 2224 2HB ASN 140 50.537 60.167 9.707 +ATOM 2225 3HB ASN 140 52.019 61.096 9.384 +ATOM 2226 CG ASN 140 51.380 59.840 7.740 +ATOM 2227 OD1 ASN 140 50.500 59.080 7.350 +ATOM 2228 ND2 ASN 140 52.110 60.560 6.930 +ATOM 2229 1HD2 ASN 140 52.049 60.411 5.933 +ATOM 2230 2HD2 ASN 140 52.731 61.263 7.305 +ATOM 2231 C ASN 140 53.030 59.730 11.300 +ATOM 2232 O ASN 140 54.210 60.180 11.360 +ATOM 2233 N GLN 141 52.240 59.650 12.420 +ATOM 2234 H GLN 141 51.278 59.367 12.295 +ATOM 2235 CA GLN 141 52.670 60.070 13.750 +ATOM 2236 HA GLN 141 53.098 61.072 13.770 +ATOM 2237 CB GLN 141 51.390 60.080 14.530 +ATOM 2238 2HB GLN 141 50.949 59.091 14.402 +ATOM 2239 3HB GLN 141 51.672 60.219 15.574 +ATOM 2240 CG GLN 141 50.340 61.180 14.120 +ATOM 2241 2HG GLN 141 49.843 60.841 13.211 +ATOM 2242 3HG GLN 141 49.625 61.191 14.943 +ATOM 2243 CD GLN 141 50.840 62.580 13.900 +ATOM 2244 OE1 GLN 141 50.630 63.130 12.860 +ATOM 2245 NE2 GLN 141 51.470 63.240 14.840 +ATOM 2246 1HE2 GLN 141 51.794 64.180 14.662 +ATOM 2247 2HE2 GLN 141 51.628 62.806 15.738 +ATOM 2248 C GLN 141 53.800 59.220 14.340 +ATOM 2249 O GLN 141 54.750 59.800 14.910 +ATOM 2250 N THR 142 53.680 57.920 14.220 +ATOM 2251 H THR 142 52.785 57.680 13.819 +ATOM 2252 CA THR 142 54.530 56.810 14.790 +ATOM 2253 HA THR 142 55.504 57.249 15.006 +ATOM 2254 CB THR 142 54.000 56.170 16.050 +ATOM 2255 HB THR 142 54.504 55.215 16.197 +ATOM 2256 CG2 THR 142 54.240 57.050 17.240 +ATOM 2257 1HG2 THR 142 53.735 58.005 17.094 +ATOM 2258 2HG2 THR 142 53.849 56.566 18.135 +ATOM 2259 3HG2 THR 142 55.310 57.219 17.357 +ATOM 2260 OG1 THR 142 52.590 55.950 15.990 +ATOM 2261 1HG THR 142 52.295 55.543 16.808 +ATOM 2262 C THR 142 55.020 55.740 13.800 +ATOM 2263 O THR 142 54.670 54.640 14.030 +ATOM 2264 N PRO 143 55.890 56.020 12.800 +ATOM 2265 CD PRO 143 56.240 57.420 12.300 +ATOM 2266 2HD PRO 143 56.999 57.839 12.961 +ATOM 2267 3HD PRO 143 55.340 58.034 12.345 +ATOM 2268 CG PRO 143 56.750 57.230 10.860 +ATOM 2269 2HG PRO 143 57.608 57.878 10.679 +ATOM 2270 3HG PRO 143 55.959 57.469 10.149 +ATOM 2271 CB PRO 143 57.140 55.740 10.770 +ATOM 2272 2HB PRO 143 58.186 55.540 11.002 +ATOM 2273 3HB PRO 143 56.921 55.399 9.758 +ATOM 2274 CA PRO 143 56.230 55.010 11.780 +ATOM 2275 HA PRO 143 55.301 54.775 11.261 +ATOM 2276 C PRO 143 56.840 53.760 12.290 +ATOM 2277 O PRO 143 56.570 52.680 11.870 +ATOM 2278 N ASN 144 57.910 53.980 13.050 +ATOM 2279 H ASN 144 58.201 54.940 13.169 +ATOM 2280 CA ASN 144 58.770 52.940 13.550 +ATOM 2281 HA ASN 144 59.143 52.358 12.708 +ATOM 2282 CB ASN 144 59.980 53.500 14.340 +ATOM 2283 2HB ASN 144 59.712 53.732 15.371 +ATOM 2284 3HB ASN 144 60.725 52.704 14.329 +ATOM 2285 CG ASN 144 60.590 54.750 13.700 +ATOM 2286 OD1 ASN 144 60.830 55.800 14.240 +ATOM 2287 ND2 ASN 144 60.980 54.720 12.450 +ATOM 2288 1HD2 ASN 144 61.382 55.546 12.030 +ATOM 2289 2HD2 ASN 144 60.877 53.871 11.912 +ATOM 2290 C ASN 144 57.930 51.910 14.300 +ATOM 2291 O ASN 144 58.040 50.750 14.000 +ATOM 2292 N ARG 145 57.050 52.310 15.230 +ATOM 2293 H ARG 145 57.111 53.292 15.457 +ATOM 2294 CA ARG 145 56.110 51.470 16.000 +ATOM 2295 HA ARG 145 56.669 50.652 16.455 +ATOM 2296 CB ARG 145 55.370 52.260 17.130 +ATOM 2297 2HB ARG 145 56.147 52.739 17.726 +ATOM 2298 3HB ARG 145 54.775 53.023 16.629 +ATOM 2299 CG ARG 145 54.470 51.430 18.040 +ATOM 2300 2HG ARG 145 53.420 51.551 17.772 +ATOM 2301 3HG ARG 145 54.736 50.374 17.999 +ATOM 2302 CD ARG 145 54.690 51.940 19.410 +ATOM 2303 2HD ARG 145 55.748 51.827 19.647 +ATOM 2304 3HD ARG 145 54.427 52.998 19.423 +ATOM 2305 NE ARG 145 53.860 51.210 20.490 +ATOM 2306 HE ARG 145 53.402 50.352 20.218 +ATOM 2307 CZ ARG 145 53.620 51.700 21.700 +ATOM 2308 NH1 ARG 145 54.240 52.820 22.080 +ATOM 2309 1HH1 ARG 145 54.880 53.279 21.448 +ATOM 2310 2HH1 ARG 145 54.066 53.203 22.998 +ATOM 2311 NH2 ARG 145 52.880 50.990 22.510 +ATOM 2312 1HH2 ARG 145 52.513 50.100 22.204 +ATOM 2313 2HH2 ARG 145 52.679 51.335 23.438 +ATOM 2314 C ARG 145 55.120 50.780 15.140 +ATOM 2315 O ARG 145 54.950 49.620 15.220 +ATOM 2316 N ALA 146 54.390 51.470 14.270 +ATOM 2317 H ALA 146 54.474 52.475 14.329 +ATOM 2318 CA ALA 146 53.400 50.910 13.350 +ATOM 2319 HA ALA 146 52.650 50.364 13.922 +ATOM 2320 CB ALA 146 52.700 52.060 12.590 +ATOM 2321 1HB ALA 146 53.436 52.611 12.005 +ATOM 2322 2HB ALA 146 51.942 51.648 11.924 +ATOM 2323 3HB ALA 146 52.227 52.734 13.305 +ATOM 2324 C ALA 146 54.050 49.890 12.480 +ATOM 2325 O ALA 146 53.510 48.820 12.430 +ATOM 2326 N LYS 147 55.180 50.090 11.810 +ATOM 2327 H LYS 147 55.508 51.045 11.781 +ATOM 2328 CA LYS 147 55.960 49.040 11.050 +ATOM 2329 HA LYS 147 55.401 48.731 10.166 +ATOM 2330 CB LYS 147 57.290 49.590 10.610 +ATOM 2331 2HB LYS 147 57.589 50.466 11.185 +ATOM 2332 3HB LYS 147 58.083 48.843 10.648 +ATOM 2333 CG LYS 147 57.050 49.980 9.210 +ATOM 2334 2HG LYS 147 56.751 49.090 8.657 +ATOM 2335 3HG LYS 147 56.238 50.706 9.195 +ATOM 2336 CD LYS 147 58.310 50.600 8.550 +ATOM 2337 2HD LYS 147 59.145 49.913 8.687 +ATOM 2338 3HD LYS 147 58.115 50.726 7.485 +ATOM 2339 CE LYS 147 58.660 51.960 9.170 +ATOM 2340 2HE LYS 147 57.778 52.600 9.149 +ATOM 2341 3HE LYS 147 58.976 51.812 10.203 +ATOM 2342 NZ LYS 147 59.750 52.600 8.410 +ATOM 2343 1HZ LYS 147 59.457 52.738 7.453 +ATOM 2344 2HZ LYS 147 59.972 53.493 8.827 +ATOM 2345 3HZ LYS 147 60.567 52.007 8.430 +ATOM 2346 C LYS 147 56.190 47.760 11.820 +ATOM 2347 O LYS 147 55.740 46.700 11.370 +ATOM 2348 N ARG 148 56.810 47.890 12.990 +ATOM 2349 H ARG 148 57.330 48.752 13.070 +ATOM 2350 CA ARG 148 57.010 46.870 14.000 +ATOM 2351 HA ARG 148 57.534 46.044 13.519 +ATOM 2352 CB ARG 148 57.810 47.300 15.250 +ATOM 2353 2HB ARG 148 57.269 48.106 15.746 +ATOM 2354 3HB ARG 148 57.885 46.446 15.923 +ATOM 2355 CG ARG 148 59.210 47.780 14.880 +ATOM 2356 2HG ARG 148 59.677 47.072 14.195 +ATOM 2357 3HG ARG 148 59.154 48.760 14.407 +ATOM 2358 CD ARG 148 60.060 47.880 16.180 +ATOM 2359 2HD ARG 148 59.946 46.932 16.706 +ATOM 2360 3HD ARG 148 61.098 48.001 15.871 +ATOM 2361 NE ARG 148 59.700 49.010 17.130 +ATOM 2362 HE ARG 148 59.185 48.647 17.919 +ATOM 2363 CZ ARG 148 59.890 50.300 17.050 +ATOM 2364 NH1 ARG 148 60.800 50.860 16.280 +ATOM 2365 1HH1 ARG 148 61.399 50.281 15.708 +ATOM 2366 2HH1 ARG 148 60.895 51.865 16.265 +ATOM 2367 NH2 ARG 148 59.170 51.010 17.840 +ATOM 2368 1HH2 ARG 148 58.515 50.560 18.463 +ATOM 2369 2HH2 ARG 148 59.262 52.016 17.835 +ATOM 2370 C ARG 148 55.660 46.100 14.340 +ATOM 2371 O ARG 148 55.470 44.980 13.780 +ATOM 2372 N VAL 149 54.690 46.720 15.050 +ATOM 2373 H VAL 149 55.002 47.574 15.489 +ATOM 2374 CA VAL 149 53.340 46.190 15.410 +ATOM 2375 HA VAL 149 53.458 45.334 16.075 +ATOM 2376 CB VAL 149 52.480 47.250 16.120 +ATOM 2377 HB VAL 149 52.353 48.063 15.405 +ATOM 2378 CG1 VAL 149 51.090 46.780 16.620 +ATOM 2379 1HG1 VAL 149 51.216 45.967 17.335 +ATOM 2380 2HG1 VAL 149 50.577 47.612 17.103 +ATOM 2381 3HG1 VAL 149 50.498 46.430 15.774 +ATOM 2382 CG2 VAL 149 53.190 47.810 17.390 +ATOM 2383 1HG2 VAL 149 54.136 48.270 17.105 +ATOM 2384 2HG2 VAL 149 52.552 48.556 17.864 +ATOM 2385 3HG2 VAL 149 53.379 46.996 18.090 +ATOM 2386 C VAL 149 52.700 45.510 14.200 +ATOM 2387 O VAL 149 52.540 44.320 14.200 +ATOM 2388 N ILE 150 52.320 46.250 13.120 +ATOM 2389 H ILE 150 52.285 47.234 13.347 +ATOM 2390 CA ILE 150 51.810 45.830 11.860 +ATOM 2391 HA ILE 150 50.771 45.610 12.107 +ATOM 2392 CB ILE 150 51.860 46.920 10.730 +ATOM 2393 HB ILE 150 52.903 47.222 10.630 +ATOM 2394 CG2 ILE 150 51.330 46.460 9.370 +ATOM 2395 1HG2 ILE 150 50.287 46.158 9.469 +ATOM 2396 2HG2 ILE 150 51.405 47.279 8.655 +ATOM 2397 3HG2 ILE 150 51.920 45.615 9.017 +ATOM 2398 CG1 ILE 150 50.830 48.030 11.180 +ATOM 2399 2HG1 ILE 150 49.828 47.639 11.000 +ATOM 2400 3HG1 ILE 150 50.970 48.192 12.249 +ATOM 2401 CD1 ILE 150 51.000 49.350 10.440 +ATOM 2402 1HD1 ILE 150 50.860 49.189 9.371 +ATOM 2403 2HD1 ILE 150 50.261 50.066 10.799 +ATOM 2404 3HD1 ILE 150 52.001 49.742 10.620 +ATOM 2405 C ILE 150 52.370 44.520 11.400 +ATOM 2406 O ILE 150 51.670 43.630 10.960 +ATOM 2407 N THR 151 53.730 44.360 11.380 +ATOM 2408 H THR 151 54.295 45.160 11.627 +ATOM 2409 CA THR 151 54.420 43.120 10.930 +ATOM 2410 HA THR 151 54.043 42.917 9.928 +ATOM 2411 CB THR 151 55.970 43.150 10.880 +ATOM 2412 HB THR 151 56.307 43.080 11.914 +ATOM 2413 CG2 THR 151 56.640 42.050 10.050 +ATOM 2414 1HG2 THR 151 56.304 42.119 9.015 +ATOM 2415 2HG2 THR 151 57.722 42.173 10.089 +ATOM 2416 3HG2 THR 151 56.371 41.074 10.454 +ATOM 2417 OG1 THR 151 56.470 44.360 10.310 +ATOM 2418 1HG THR 151 57.430 44.336 10.299 +ATOM 2419 C THR 151 53.990 41.940 11.790 +ATOM 2420 O THR 151 53.750 40.870 11.220 +ATOM 2421 N THR 152 53.930 42.140 13.120 +ATOM 2422 H THR 152 54.292 42.987 13.533 +ATOM 2423 CA THR 152 53.440 41.090 14.010 +ATOM 2424 HA THR 152 53.880 40.140 13.706 +ATOM 2425 CB THR 152 53.730 41.310 15.480 +ATOM 2426 HB THR 152 53.436 42.336 15.701 +ATOM 2427 CG2 THR 152 53.020 40.360 16.440 +ATOM 2428 1HG2 THR 152 53.314 39.334 16.220 +ATOM 2429 2HG2 THR 152 53.297 40.605 17.465 +ATOM 2430 3HG2 THR 152 51.941 40.462 16.322 +ATOM 2431 OG1 THR 152 55.190 41.170 15.650 +ATOM 2432 1HG THR 152 55.419 41.303 16.573 +ATOM 2433 C THR 152 51.880 40.870 13.790 +ATOM 2434 O THR 152 51.410 39.780 13.580 +ATOM 2435 N PHE 153 51.190 41.960 13.530 +ATOM 2436 H PHE 153 51.655 42.843 13.375 +ATOM 2437 CA PHE 153 49.690 41.910 13.400 +ATOM 2438 HA PHE 153 49.254 41.438 14.280 +ATOM 2439 CB PHE 153 49.140 43.300 13.280 +ATOM 2440 2HB PHE 153 49.785 44.074 13.696 +ATOM 2441 3HB PHE 153 48.971 43.498 12.222 +ATOM 2442 CG PHE 153 47.790 43.440 13.970 +ATOM 2443 CD1 PHE 153 46.910 42.390 14.210 +ATOM 2444 HD1 PHE 153 47.086 41.374 13.858 +ATOM 2445 CE1 PHE 153 45.740 42.690 14.950 +ATOM 2446 HE1 PHE 153 45.022 41.880 15.075 +ATOM 2447 CZ PHE 153 45.480 43.950 15.510 +ATOM 2448 HZ PHE 153 44.630 44.108 16.174 +ATOM 2449 CE2 PHE 153 46.340 45.020 15.200 +ATOM 2450 HE2 PHE 153 46.121 46.037 15.524 +ATOM 2451 CD2 PHE 153 47.480 44.760 14.470 +ATOM 2452 HD2 PHE 153 48.183 45.564 14.253 +ATOM 2453 C PHE 153 49.400 41.120 12.050 +ATOM 2454 O PHE 153 48.360 40.320 11.950 +ATOM 2455 N ARG 154 50.290 41.210 11.020 +ATOM 2456 H ARG 154 50.979 41.943 11.106 +ATOM 2457 CA ARG 154 50.220 40.460 9.750 +ATOM 2458 HA ARG 154 49.173 40.412 9.451 +ATOM 2459 CB ARG 154 51.030 41.070 8.600 +ATOM 2460 2HB ARG 154 50.807 42.136 8.567 +ATOM 2461 3HB ARG 154 52.087 40.927 8.827 +ATOM 2462 CG ARG 154 50.700 40.420 7.200 +ATOM 2463 2HG ARG 154 50.925 39.358 7.297 +ATOM 2464 3HG ARG 154 49.629 40.552 7.048 +ATOM 2465 CD ARG 154 51.480 41.010 5.970 +ATOM 2466 2HD ARG 154 51.480 40.274 5.166 +ATOM 2467 3HD ARG 154 50.975 41.916 5.633 +ATOM 2468 NE ARG 154 52.860 41.340 6.300 +ATOM 2469 HE ARG 154 52.955 42.339 6.414 +ATOM 2470 CZ ARG 154 53.950 40.560 6.500 +ATOM 2471 NH1 ARG 154 53.920 39.270 6.470 +ATOM 2472 1HH1 ARG 154 53.049 38.792 6.290 +ATOM 2473 2HH1 ARG 154 54.768 38.744 6.627 +ATOM 2474 NH2 ARG 154 55.130 41.050 6.700 +ATOM 2475 1HH2 ARG 154 55.263 42.051 6.711 +ATOM 2476 2HH2 ARG 154 55.913 40.429 6.844 +ATOM 2477 C ARG 154 50.560 38.970 10.020 +ATOM 2478 O ARG 154 49.720 38.190 9.730 +ATOM 2479 N THR 155 51.740 38.600 10.420 +ATOM 2480 H THR 155 52.341 39.336 10.761 +ATOM 2481 CA THR 155 52.250 37.260 10.400 +ATOM 2482 HA THR 155 51.912 36.824 9.460 +ATOM 2483 CB THR 155 53.780 37.090 10.500 +ATOM 2484 HB THR 155 53.938 36.013 10.549 +ATOM 2485 CG2 THR 155 54.650 37.680 9.400 +ATOM 2486 1HG2 THR 155 54.493 38.757 9.350 +ATOM 2487 2HG2 THR 155 55.699 37.476 9.616 +ATOM 2488 3HG2 THR 155 54.383 37.230 8.444 +ATOM 2489 OG1 THR 155 54.210 37.710 11.680 +ATOM 2490 1HG THR 155 55.162 37.616 11.762 +ATOM 2491 C THR 155 51.670 36.350 11.610 +ATOM 2492 O THR 155 51.550 35.160 11.610 +ATOM 2493 N GLY 156 51.180 37.060 12.620 +ATOM 2494 H GLY 156 50.893 38.019 12.484 +ATOM 2495 CA GLY 156 51.040 36.470 13.970 +ATOM 2496 2HA GLY 156 50.678 37.270 14.616 +ATOM 2497 3HA GLY 156 50.276 35.697 13.887 +ATOM 2498 C GLY 156 52.280 35.870 14.580 +ATOM 2499 O GLY 156 52.150 34.800 15.170 +ATOM 2500 N THR 157 53.470 36.480 14.390 +ATOM 2501 H THR 157 53.481 37.212 13.695 +ATOM 2502 CA THR 157 54.730 36.130 15.050 +ATOM 2503 HA THR 157 54.537 35.703 16.034 +ATOM 2504 CB THR 157 55.610 35.110 14.220 +ATOM 2505 HB THR 157 56.605 35.125 14.665 +ATOM 2506 CG2 THR 157 55.100 33.710 14.190 +ATOM 2507 1HG2 THR 157 54.105 33.695 13.745 +ATOM 2508 2HG2 THR 157 55.773 33.090 13.597 +ATOM 2509 3HG2 THR 157 55.049 33.320 15.206 +ATOM 2510 OG1 THR 157 55.800 35.470 12.880 +ATOM 2511 1HG THR 157 56.340 34.807 12.444 +ATOM 2512 C THR 157 55.570 37.380 15.350 +ATOM 2513 O THR 157 55.350 38.490 14.830 +ATOM 2514 N TRP 158 56.460 37.310 16.420 +ATOM 2515 H TRP 158 56.637 36.358 16.706 +ATOM 2516 CA TRP 158 57.200 38.430 17.140 +ATOM 2517 HA TRP 158 56.493 39.213 17.414 +ATOM 2518 CB TRP 158 57.880 37.920 18.410 +ATOM 2519 2HB TRP 158 58.553 37.101 18.155 +ATOM 2520 3HB TRP 158 58.442 38.710 18.909 +ATOM 2521 CG TRP 158 56.910 37.380 19.420 +ATOM 2522 CD1 TRP 158 56.840 36.120 19.840 +ATOM 2523 HD1 TRP 158 57.611 35.464 19.435 +ATOM 2524 NE1 TRP 158 55.780 35.910 20.720 +ATOM 2525 HE1 TRP 158 55.397 34.996 20.912 +ATOM 2526 CE2 TRP 158 55.200 37.070 21.020 +ATOM 2527 CZ2 TRP 158 54.050 37.460 21.750 +ATOM 2528 HZ2 TRP 158 53.585 36.638 22.295 +ATOM 2529 CH2 TRP 158 53.570 38.780 21.760 +ATOM 2530 HH2 TRP 158 52.658 39.091 22.270 +ATOM 2531 CZ3 TRP 158 54.330 39.750 21.060 +ATOM 2532 HZ3 TRP 158 54.176 40.820 21.201 +ATOM 2533 CE3 TRP 158 55.320 39.340 20.150 +ATOM 2534 HE3 TRP 158 55.634 40.111 19.447 +ATOM 2535 CD2 TRP 158 55.830 38.070 20.140 +ATOM 2536 C TRP 158 58.350 39.000 16.230 +ATOM 2537 O TRP 158 59.280 39.630 16.710 +ATOM 2538 N ASP 159 58.170 39.020 14.920 +ATOM 2539 H ASP 159 57.245 38.781 14.591 +ATOM 2540 CA ASP 159 59.230 39.250 13.920 +ATOM 2541 HA ASP 159 59.943 38.426 13.958 +ATOM 2542 CB ASP 159 58.660 39.340 12.500 +ATOM 2543 2HB ASP 159 57.898 40.119 12.528 +ATOM 2544 3HB ASP 159 59.445 39.625 11.799 +ATOM 2545 CG ASP 159 58.030 38.030 12.050 +ATOM 2546 OD1 ASP 159 58.580 37.380 11.170 +ATOM 2547 OD2 ASP 159 56.950 37.670 12.550 +ATOM 2548 C ASP 159 60.090 40.470 14.230 +ATOM 2549 O ASP 159 61.320 40.430 14.240 +ATOM 2550 N ALA 160 59.470 41.620 14.420 +ATOM 2551 H ALA 160 58.463 41.576 14.361 +ATOM 2552 CA ALA 160 60.070 42.870 14.620 +ATOM 2553 HA ALA 160 60.873 42.980 13.891 +ATOM 2554 CB ALA 160 59.050 43.930 14.370 +ATOM 2555 1HB ALA 160 58.244 43.838 15.098 +ATOM 2556 2HB ALA 160 59.514 44.912 14.465 +ATOM 2557 3HB ALA 160 58.645 43.816 13.364 +ATOM 2558 C ALA 160 60.690 43.030 16.000 +ATOM 2559 O ALA 160 61.340 44.050 16.260 +ATOM 2560 N TYR 161 60.360 42.120 16.950 +ATOM 2561 H TYR 161 59.730 41.373 16.694 +ATOM 2562 CA TYR 161 60.730 42.270 18.380 +ATOM 2563 HA TYR 161 61.180 43.247 18.556 +ATOM 2564 CB TYR 161 59.490 42.150 19.230 +ATOM 2565 2HB TYR 161 59.091 41.202 18.869 +ATOM 2566 3HB TYR 161 59.690 42.076 20.299 +ATOM 2567 CG TYR 161 58.480 43.250 18.980 +ATOM 2568 CD1 TYR 161 57.620 43.090 17.840 +ATOM 2569 HD1 TYR 161 57.663 42.167 17.261 +ATOM 2570 CE1 TYR 161 56.730 44.110 17.470 +ATOM 2571 HE1 TYR 161 55.999 43.993 16.670 +ATOM 2572 CZ TYR 161 56.740 45.330 18.280 +ATOM 2573 OH TYR 161 55.880 46.380 17.980 +ATOM 2574 HH TYR 161 55.320 46.201 17.221 +ATOM 2575 CE2 TYR 161 57.700 45.490 19.320 +ATOM 2576 HE2 TYR 161 57.783 46.461 19.808 +ATOM 2577 CD2 TYR 161 58.530 44.430 19.720 +ATOM 2578 HD2 TYR 161 59.185 44.546 20.584 +ATOM 2579 C TYR 161 61.870 41.340 18.770 +ATOM 2580 O TYR 161 62.560 41.620 19.760 +ATOM 2581 N LYS 162 62.070 40.200 18.030 +ATOM 2582 H LYS 162 61.477 40.074 17.222 +ATOM 2583 CA LYS 162 62.970 39.090 18.420 +ATOM 2584 HA LYS 162 63.396 39.263 19.408 +ATOM 2585 CB LYS 162 62.160 37.820 18.460 +ATOM 2586 2HB LYS 162 61.276 37.979 19.077 +ATOM 2587 3HB LYS 162 61.853 37.559 17.447 +ATOM 2588 CG LYS 162 63.010 36.660 19.060 +ATOM 2589 2HG LYS 162 63.732 36.374 18.295 +ATOM 2590 3HG LYS 162 63.538 37.073 19.920 +ATOM 2591 CD LYS 162 62.220 35.440 19.490 +ATOM 2592 2HD LYS 162 62.852 34.879 20.179 +ATOM 2593 3HD LYS 162 61.339 35.803 20.020 +ATOM 2594 CE LYS 162 61.780 34.520 18.330 +ATOM 2595 2HE LYS 162 60.797 34.093 18.530 +ATOM 2596 3HE LYS 162 61.751 35.073 17.391 +ATOM 2597 NZ LYS 162 62.790 33.420 18.230 +ATOM 2598 1HZ LYS 162 62.816 32.907 19.100 +ATOM 2599 2HZ LYS 162 62.534 32.795 17.479 +ATOM 2600 3HZ LYS 162 63.701 33.815 18.044 +ATOM 2601 C LYS 162 64.210 39.000 17.570 +ATOM 2602 O LYS 162 64.120 39.120 16.360 +ATOM 2603 OXT LYS 162 65.310 38.890 18.140 +TER +ATOM 2604 C1 TMP 163 41.249 44.585 18.477 +ATOM 2605 C2 TMP 163 41.765 45.448 19.452 +ATOM 2606 C3 TMP 163 41.804 44.568 17.193 +ATOM 2607 C4 TMP 163 40.093 43.673 18.812 +ATOM 2608 C5 TMP 163 42.837 46.293 19.141 +ATOM 2609 C6 TMP 163 42.876 45.414 16.882 +ATOM 2610 C7 TMP 163 43.392 46.276 17.857 +ATOM 2611 C8 TMP 163 44.548 47.188 17.522 +ATOM 2612 H1 TMP 163 41.344 45.461 20.426 +ATOM 2613 H2 TMP 163 41.413 43.914 16.453 +ATOM 2614 H3 TMP 163 40.317 42.653 18.465 +ATOM 2615 H4 TMP 163 39.938 43.664 19.902 +ATOM 2616 H5 TMP 163 39.182 44.038 18.314 +ATOM 2617 H6 TMP 163 43.229 46.947 19.881 +ATOM 2618 H7 TMP 163 43.297 45.401 15.908 +ATOM 2619 H8 TMP 163 45.334 46.612 17.012 +ATOM 2620 H9 TMP 163 44.199 47.996 16.861 +ATOM 2621 H10 TMP 163 44.954 47.621 18.448 +TER +END diff --git a/openmoltools/forcefield_generators.py b/openmoltools/forcefield_generators.py new file mode 100644 index 0000000..0d6cd12 --- /dev/null +++ b/openmoltools/forcefield_generators.py @@ -0,0 +1,317 @@ +#!/usr/bin/env python +""" +OpenMM ForceField residue template generators. + +""" + +from __future__ import absolute_import + +import numpy as np +import os, os.path, sys +from simtk.openmm.app import ForceField +from openmoltools.amber import run_antechamber +from openmoltools.openeye import get_charges +from simtk.openmm.app.element import Element +import parmed +if sys.version_info >= (3, 0): + from io import StringIO + from subprocess import getstatusoutput +else: + from cStringIO import StringIO + from commands import getstatusoutput + +def generateTopologyFromOEMol(molecule): + """ + Generate an OpenMM Topology object from an OEMol molecule. + + Parameters + ---------- + molecule : openeye.oechem.OEMol + The molecule from which a Topology object is to be generated. + + Returns + ------- + topology : simtk.openmm.app.Topology + The Topology object generated from `molecule`. + + """ + # Create a Topology object with one Chain and one Residue. + from simtk.openmm.app import Topology + topology = Topology() + chain = topology.addChain() + resname = molecule.GetTitle() + residue = topology.addResidue(resname, chain) + + # Create atoms in the residue. + for atom in molecule.GetAtoms(): + name = atom.GetName() + element = Element.getByAtomicNumber(atom.GetAtomicNum()) + atom = topology.addAtom(name, element, residue) + + # Create bonds. + atoms = { atom.name : atom for atom in topology.atoms() } + for bond in molecule.GetBonds(): + topology.addBond(atoms[bond.GetBgn().GetName()], atoms[bond.GetEnd().GetName()]) + + return topology + +def generateOEMolFromTopologyResidue(residue): + """ + Generate an OpenEye OEMol molecule from an OpenMM Topology Residue. + + Parameters + ---------- + residue : simtk.openmm.app.topology.Residue + The topology Residue from which an OEMol is to be created. + An Exception will be thrown if this residue has external bonds. + + Returns + ------- + molecule : openeye.oechem.OEMol + The OEMol molecule corresponding to the topology. + Atom order will be preserved and bond orders assigned. + + The Antechamber `bondtype` program will be used to assign bond orders, and these + will be converted back into OEMol bond type assignments. + + Note that there is no way to preserve stereochemistry since `Residue` does + not note stereochemistry in any way. + + """ + # Raise an Exception if this residue has external bonds. + if len(list(residue.external_bonds())) > 0: + raise Exception("Cannot generate an OEMol from residue '%s' because it has external bonds." % residue.name) + + from openeye import oechem + # Create OEMol where all atoms have bond order 1. + molecule = oechem.OEMol() + molecule.SetTitle(residue.name) # name molecule after first residue + for atom in residue.atoms(): + oeatom = molecule.NewAtom(atom.element.atomic_number) + oeatom.SetName(atom.name) + oeatoms = { oeatom.GetName() : oeatom for oeatom in molecule.GetAtoms() } + for (atom1, atom2) in residue.bonds(): + order = 1 + molecule.NewBond(oeatoms[atom1.name], oeatoms[atom2.name], order) + + # Write out a mol2 file without altering molecule. + import tempfile + tmpdir = tempfile.mkdtemp() + mol2_input_filename = os.path.join(tmpdir,'molecule-before-bond-perception.mol2') + ac_output_filename = os.path.join(tmpdir,'molecule-after-bond-perception.ac') + ofs = oechem.oemolostream(mol2_input_filename) + m2h = True + substruct = False + oechem.OEWriteMol2File(ofs, molecule, m2h, substruct) + ofs.close() + # Run Antechamber bondtype + import subprocess + #command = 'bondtype -i %s -o %s -f mol2 -j full' % (mol2_input_filename, ac_output_filename) + command = 'antechamber -i %s -fi mol2 -o %s -fo ac -j 2' % (mol2_input_filename, ac_output_filename) + [status, output] = getstatusoutput(command) + + # Define mapping from GAFF bond orders to OpenEye bond orders. + order_map = { 1 : 1, 2 : 2, 3: 3, 7 : 1, 8: 2, 9 : 5, 10 : 5 } + # Read bonds. + infile = open(ac_output_filename) + lines = infile.readlines() + infile.close() + antechamber_bond_types = list() + for line in lines: + elements = line.split() + if elements[0] == 'BOND': + antechamber_bond_types.append(int(elements[4])) + for (bond, antechamber_bond_type) in zip(molecule.GetBonds(), antechamber_bond_types): + bond.SetOrder(order_map[antechamber_bond_type]) + + # Clean up. + os.unlink(mol2_input_filename) + os.unlink(ac_output_filename) + os.rmdir(tmpdir) + + # Set aromaticity. + # TODO: Is this necessary? + oechem.OEClearAromaticFlags(molecule) + oechem.OEAssignAromaticFlags(molecule, oechem.OEAroModelOpenEye) + + # Assign Tripos atom types. + # TODO: Is this necessary? + oechem.OETriposAtomTypeNames(molecule) + oechem.OETriposBondTypeNames(molecule) + + # Assign geometry + # TODO: Is this necessary? + from openeye import oeomega + omega = oeomega.OEOmega() + omega.SetMaxConfs(1) + omega.SetIncludeInput(False) + omega.SetStrictStereo(False) + omega(molecule) + + return molecule + +def generateResidueTemplate(molecule, residue_atoms=None): + """ + Generate an residue template for simtk.openmm.app.ForceField using GAFF/AM1-BCC. + + This requires the OpenEye toolkit. + + Parameters + ---------- + molecule : openeye.oechem.OEMol + The molecule to be parameterized. + The molecule must have explicit hydrogens. + Charge will be inferred from the net formal charge. + residue_atomset : set of OEAtom, optional, default=None + If not None, only the atoms in this set will be used to construct the residue template + + Returns + ------- + template : simtk.openmm.app.forcefield._TemplateData + Residue template for ForceField using atom types and parameters from `gaff.xml`. + additional_parameters_ffxml : str + Contents of ForceField `ffxml` file defining additional parameters from parmchk(2). + + Note that this method preserves stereochemistry during AM1-BCC charge parameterization. + + """ + # Generate a unique residue template name to avoid namespace collisions. + # TODO: Can we come up with a more intelligent name? + #from uuid import uuid4 + #template_name = str(uuid4()) + template_name = molecule.GetTitle() + + # Compute net formal charge. + from openeye import oechem + oechem.OEAssignFormalCharges(molecule) + charges = [ atom.GetFormalCharge() for atom in molecule.GetAtoms() ] + net_charge = np.array(charges).sum() + + # Generate canonical AM1-BCC charges and a reference conformation. + molecule = get_charges(molecule, strictStereo=False, keep_confs=1) + + # Create temporary directory for running antechamber. + import tempfile + tmpdir = tempfile.mkdtemp() + input_mol2_filename = os.path.join(tmpdir, template_name + '.tripos.mol2') + gaff_mol2_filename = os.path.join(tmpdir, template_name + '.gaff.mol2') + frcmod_filename = os.path.join(tmpdir, template_name + '.frcmod') + + # Write Tripos mol2 file as antechamber input. + ofs = oechem.oemolostream(input_mol2_filename) + oechem.OEWriteMolecule(ofs, molecule) + ofs.close() + + # Parameterize the molecule with antechamber. + run_antechamber(template_name, input_mol2_filename, charge_method=None, net_charge=net_charge, gaff_mol2_filename=gaff_mol2_filename, frcmod_filename=frcmod_filename) + + # Read the resulting GAFF mol2 file as a ParmEd structure. + #structure = parmed.load_file(gaff_mol2_filename) + #structure_atoms = { atom.name : atom for atom in structure.atoms } + ifs = oechem.oemolistream(gaff_mol2_filename) + ifs.SetFlavor(oechem.OEFormat_MOL2, oechem.OEIFlavor_MOL2_DEFAULT | oechem.OEIFlavor_MOL2_M2H | oechem.OEIFlavor_MOL2_Forcefield) + m2h = True + #oechem.OEReadMol2File(ifs, molecule, m2h) + oechem.OEReadMolecule(ifs, molecule) + ifs.close() + + # If residue_atoms = None, add all atoms to the residues + if residue_atoms == None: + residue_atoms = [ atom for atom in molecule.GetAtoms() ] + + # Modify partial charges so that charge on residue atoms is integral. + residue_charge = 0.0 + for atom in residue_atoms: + residue_charge += atom.GetPartialCharge() + factor = net_charge / residue_charge + for atom in residue_atoms: + atom.SetPartialCharge( factor * atom.GetPartialCharge() ) + + # Create residue template. + template = ForceField._TemplateData(template_name) + for atom in molecule.GetAtoms(): + atomname = atom.GetName() + typename = atom.GetType() + element = Element.getByAtomicNumber(atom.GetAtomicNum()) + charge = atom.GetPartialCharge() + parameters = { 'charge' : charge } + #typename = structure_atoms[atomname].type # assigned GAFF atom type + #parameters = { 'charge' : structure_atoms[atomname].charge } # partial atomic charge + atom_template = ForceField._TemplateAtomData(atomname, typename, element, parameters) + template.atoms.append(atom_template) + for bond in molecule.GetBonds(): + if (bond.GetBgn() in residue_atoms) and (bond.GetEnd() in residue_atoms): + template.addBondByName(bond.GetBgn().GetName(), bond.GetEnd().GetName()) + elif (bond.GetBgn() in residue_atoms) and (bond.GetEnd() not in residue_atoms): + template.addExternalBondByName(bond.GetBgn().GetName()) + elif (bond.GetBgn() not in residue_atoms) and (bond.GetEnd() in residue_atoms): + template.addExternalBondByName(bond.GetEnd().GetName()) + + # Generate ffxml file contents for parmchk-generated frcmod output. + leaprc = StringIO("parm = loadamberparams %s" % frcmod_filename) + params = parmed.amber.AmberParameterSet.from_leaprc(leaprc) + params = parmed.openmm.OpenMMParameterSet.from_parameterset(params) + ffxml = StringIO() + params.write(ffxml) + + return template, ffxml.getvalue() + +def createStructureFromResidue(residue): + # Create ParmEd structure for residue. + structure = parmed.Structure() + for a in residue.atoms(): + if a.element is None: + atom = parmed.ExtraPoint(name=a.name) + else: + atom = parmed.Atom(atomic_number=a.element.atomic_number, name=a.name, mass=a.element.mass) + structure.add_atom(atom, residue.name, residue.index, 'A') + atommap[a] = atom + for a1, a2 in topology.bonds(): + structure.bonds.append(Bond(atommap[a1], atommap[a2])) + + return structure + +def gaffTemplateGenerator(forcefield, residue, structure=None): + """ + OpenMM ForceField residue template generator for GAFF/AM1-BCC. + + NOTE: This implementation currently only handles small molecules, not polymeric residues. + NOTE: We presume we have already loaded the `gaff.xml` force definitions into ForceField. + + Parameters + ---------- + forcefield : simtk.openmm.app.ForceField + The ForceField object to which residue templates and/or parameters are to be added. + residue : simtk.openmm.app.Topology.Residue + The residue topology for which a template is to be generated. + + Returns + ------- + success : bool + If the generator is able to successfully parameterize the residue, `True` is returned. + If the generator cannot parameterize the residue, it should return `False` and not modify `forcefield`. + + Note that there is no way to preserve stereochemistry since `Residue` does not specify stereochemistry in any way. + Charge fitting is therefore performed on an indeterminate stereo form. + + """ + # Get a list of external bonds. + external_bonds = [ bond for bond in residue.external_bonds() ] + if len(external_bonds) > 0: + # We can't parameterize residues with external bonds right now. + return False + + # Generate an OpenEye OEMol molecule from the Topology Residue. + molecule = generateOEMolFromTopologyResidue(residue) + + # Generate template and parameters. + [template, ffxml] = generateResidueTemplate(molecule) + + # Register the template. + forcefield.registerResidueTemplate(template) + + # Add the parameters. + forcefield.loadFile(StringIO(ffxml)) + + # Signal that we have successfully parameterized the residue. + return True diff --git a/openmoltools/openeye.py b/openmoltools/openeye.py index 4f2a9ea..d7715e7 100644 --- a/openmoltools/openeye.py +++ b/openmoltools/openeye.py @@ -129,7 +129,6 @@ def normalize_molecule(molecule): return molcopy - def iupac_to_oemol(iupac_name): """Create a OEMolBuilder from a iupac name. diff --git a/openmoltools/parameters/gaff.dat b/openmoltools/parameters/gaff.dat new file mode 100644 index 0000000..08863db --- /dev/null +++ b/openmoltools/parameters/gaff.dat @@ -0,0 +1,6056 @@ +AMBER General Force Field for organic molecules (Version 1.7, Nov 2013) +c 12.01 0.616 Sp2 C carbonyl group +c1 12.01 0.360 Sp C +c2 12.01 0.360 Sp2 C +c3 12.01 0.878 Sp3 C +ca 12.01 0.360 Sp2 C in pure aromatic systems +cp 12.01 0.360 Head Sp2 C that connect two rings in biphenyl sys. +cq 12.01 0.360 Head Sp2 C that connect two rings in biphenyl sys. identical to cp +cc 12.01 0.360 Sp2 carbons in non-pure aromatic systems +cd 12.01 0.360 Sp2 carbons in non-pure aromatic systems, identical to cc +ce 12.01 0.360 Inner Sp2 carbons in conjugated systems +cf 12.01 0.360 Inner Sp2 carbons in conjugated systems, identical to ce +cg 12.01 0.360 Inner Sp carbons in conjugated systems +ch 12.01 0.360 Inner Sp carbons in conjugated systems, identical to cg +cx 12.01 0.360 Sp3 carbons in triangle systems +cy 12.01 0.360 Sp3 carbons in square systems +cu 12.01 0.360 Sp2 carbons in triangle systems +cv 12.01 0.360 Sp2 carbons in square systems +cz 12.01 0.360 Sp2 carbon in guanidine group +h1 1.008 0.135 H bonded to aliphatic carbon with 1 electrwd. group +h2 1.008 0.135 H bonded to aliphatic carbon with 2 electrwd. group +h3 1.008 0.135 H bonded to aliphatic carbon with 3 electrwd. group +h4 1.008 0.135 H bonded to non-sp3 carbon with 1 electrwd. group +h5 1.008 0.135 H bonded to non-sp3 carbon with 2 electrwd. group +ha 1.008 0.135 H bonded to aromatic carbon +hc 1.008 0.135 H bonded to aliphatic carbon without electrwd. group +hn 1.008 0.161 H bonded to nitrogen atoms +ho 1.008 0.135 Hydroxyl group +hp 1.008 0.135 H bonded to phosphate +hs 1.008 0.135 Hydrogen bonded to sulphur +hw 1.008 0.135 Hydrogen in water +hx 1.008 0.135 H bonded to C next to positively charged group +f 19.00 0.320 Fluorine +cl 35.45 1.910 Chlorine +br 79.90 2.880 Bromine +i 126.9 4.690 Iodine +n 14.01 0.530 Sp2 nitrogen in amide groups +n1 14.01 0.530 Sp N +n2 14.01 0.530 aliphatic Sp2 N with two connected atoms +n3 14.01 0.530 Sp3 N with three connected atoms +n4 14.01 0.530 Sp3 N with four connected atoms +na 14.01 0.530 Sp2 N with three connected atoms +nb 14.01 0.530 Sp2 N in pure aromatic systems +nc 14.01 0.530 Sp2 N in non-pure aromatic systems +nd 14.01 0.530 Sp2 N in non-pure aromatic systems, identical to nc +ne 14.01 0.530 Inner Sp2 N in conjugated systems +nf 14.01 0.530 Inner Sp2 N in conjugated systems, identical to ne +nh 14.01 0.530 Amine N connected one or more aromatic rings +no 14.01 0.530 Nitro N +o 16.00 0.434 Oxygen with one connected atom +oh 16.00 0.465 Oxygen in hydroxyl group +os 16.00 0.465 Ether and ester oxygen +ow 16.00 0.465 Oxygen in water +p2 30.97 1.538 Phosphate with two connected atoms +p3 30.97 1.538 Phosphate with three connected atoms, such as PH3 +p4 30.97 1.538 Phosphate with three connected atoms, such as O=P(CH3)2 +p5 30.97 1.538 Phosphate with four connected atoms, such as O=P(OH)3 +pb 30.97 1.538 Sp2 P in pure aromatic systems +pc 30.97 1.538 Sp2 P in non-pure aromatic systems +pd 30.97 1.538 Sp2 P in non-pure aromatic systems, identical to pc +pe 30.97 1.538 Inner Sp2 P in conjugated systems +pf 30.97 1.538 Inner Sp2 P in conjugated systems, identical to pe +px 30.97 1.538 Special p4 in conjugated systems +py 30.97 1.538 Special p5 in conjugated systems +s 32.06 2.900 S with one connected atom +s2 32.06 2.900 S with two connected atom, involved at least one double bond +s4 32.06 2.900 S with three connected atoms +s6 32.06 2.900 S with four connected atoms +sh 32.06 2.900 Sp3 S connected with hydrogen +ss 32.06 2.900 Sp3 S in thio-ester and thio-ether +sx 32.06 2.900 Special s4 in conjugated systems +sy 32.06 2.900 Special s6 in conjugated systems + +hn ho hs n na nc nd ne nf n2 n3 n4 o oh os ow sh ss +ow-hw 553.0 0.9572 TIP3P_Water 1 +hw-hw 553.0 1.5136 TIP3P_Water 1 +br-br 123.2 2.5420 SOURCE1 4 0.0000 +br-c1 352.7 1.7870 SOURCE2 4 0.0024 +br-c2 278.7 1.8830 SOURCE1 31 0.0000 +br-c 240.3 1.9460 SOURCE2 2 0.0285 +br-c3 229.5 1.9660 SOURCE1 100 0.0000 +br-ca 269.6 1.8970 SOURCE1 127 0.0058 +br-cc 277.6 1.8847 SOURCE4 39 0.0068 +br-cx 261.4 1.9100 SOURCE1 8 0.0000 +br-i 142.4 2.6710 SOURCE1 2 0.0245 +br-n1 330.4 1.8600 SOUECE3 1 +br-n2 219.0 2.0380 SOURCE3 5 0.1082 +br-n 320.2 1.8730 SOURCE3 4 0.0046 +br-n3 265.9 1.9520 SOURCE3 2 0.0000 +br-n4 282.4 1.9260 SOURCE3 3 0.0013 +br-na 237.3 2.0020 SOURCE3 7 0.2156 +br-nh 270.9 1.9440 SOURCE3 1 0.0000 +br-no 191.0 2.1010 SOURCE3 1 0.0000 +br-o 278.9 1.8000 SOUECE3 1 +br-oh 237.2 1.8660 SOURCE3 1 0.0000 +br-os 225.6 1.8870 SOURCE3 2 0.0000 +br-p2 174.3 2.2100 SOURCE3 9 0.0510 +br-p3 167.0 2.2310 SOURCE3 3 0.0101 +br-p4 188.8 2.1710 SOUECE3 1 +br-p5 179.3 2.1960 SOURCE3 3 0.0099 +br-s 170.6 2.2200 SOUECE3 1 +br-s4 134.3 2.3410 SOURCE3 1 0.0000 +br-s6 172.7 2.2140 SOURCE3 3 0.0443 +br-sh 174.4 2.2090 SOURCE3 1 0.0000 +br-ss 176.6 2.2030 SOURCE3 3 0.0035 +c1-c1 986.2 1.1810 SOURCE1 265 0.0031 +c1-c2 625.0 1.3070 SOURCE1 18 0.0000 +c1-c3 368.3 1.4700 SOURCE1 215 0.0017 +c1-ca 404.1 1.4400 SOUECE3 1 +c1-ce 607.4 1.3153 SOURCE4 6 0.0086 +c1-cg 845.8 1.2220 SOURCE3 22 0.0101 +c1-ch 845.8 1.2220 SOURCE3 22 same_as_c1-cg +c1-cl 419.7 1.6310 SOURCE2 6 0.0050 +c1-cx 399.1 1.4440 SOURCE1 38 0.0000 +c1-f 469.4 1.2700 SOURCE2 2 0.0085 +c1-ha 375.9 1.0660 SOURCE3 63 0.0035 +c1-hc 385.6 1.0600 SOUECE3 1 +c1-i 318.8 1.9890 SOURCE2 4 0.0032 +c1-n1 1014.5 1.1380 SOURCE1 170 0.0055 +c1-n2 769.8 1.2100 SOURCE3 5 0.0115 +c1-n3 409.8 1.3920 SOURCE2 1 0.0000 +c1-n4 378.2 1.4170 SOURCE3 3 0.0032 +c1-n 503.0 1.3300 SOUECE3 1 +c1-na 452.0 1.3620 SOURCE3 8 0.0034 +c1-ne 803.3 1.1986 SOURCE4 10 0.0088 +c1-nf 803.3 1.1986 SOURCE4 10 same_as_c1-ne +c1-nh 485.0 1.3408 SOURCE4 11 0.0037 +c1-no 393.0 1.4050 SOURCE3 3 0.0005 +c1-o 777.0 1.1660 SOURCE2 9 0.0052 +c1-oh 435.6 1.3260 SOURCE3 1 0.0000 +c1-os 437.1 1.3250 SOURCE3 3 0.0148 +c1-p2 289.3 1.7700 SOUECE3 1 +c1-p3 275.1 1.7900 SOUECE3 1 +c1-p4 275.1 1.7900 SOUECE3 1 +c1-p5 302.2 1.7530 SOURCE3 2 0.0000 +c1-s2 410.0 1.5950 SOURCE3 1 0.0000 +c1-s 371.8 1.6300 SOURCE1 14 0.0000 +c1-s4 272.9 1.7460 SOURCE3 2 0.0000 +c1-s6 290.4 1.7220 SOURCE3 2 0.0000 +c1-sh 324.5 1.6800 SOUECE3 1 +c1-ss 325.4 1.6790 SOURCE1 10 0.0000 +c2-c2 589.7 1.3240 SOURCE1 974 0.0096 +c2-c3 328.3 1.5080 SOURCE1 2536 0.0021 +c2-ca 357.2 1.4800 SOUECE3 1 +c2-cc 522.6 1.3600 SOURCE1 771 0.0185 +c2-cd 522.6 1.3600 SOURCE1 771 0.0185 +c2-ce 560.5 1.3390 SOURCE3 62 0.0128 +c2-cf 560.5 1.3390 SOURCE3 62 same_as_c2-ce +c2-cl 328.8 1.7220 SOURCE1 163 0.0098 +c2-cu 573.9 1.3320 SOURCE2 1 0.0000 +c2-cx 353.3 1.4836 SOURCE4 26 0.0064 +c2-cy 331.7 1.5046 SOURCE4 9 0.0053 +c2-f 368.7 1.3400 SOURCE1 34 0.0000 +c2-h4 348.6 1.0840 SOURCE3 40 0.0058 +c2-h5 338.0 1.0915 SOURCE4 42 0.0017 +c2-ha 344.3 1.0870 SOURCE3 797 0.0046 +c2-hc 344.3 1.0870 SOURCE3 789 0.0046 +c2-hx 350.1 1.0830 SOURCE3 3 0.0008 +c2-i 223.2 2.1530 SOURCE3 2 0.0000 +c2-n1 546.0 1.3060 SOURCE3 4 0.0161 +c2-n2 581.1 1.2880 SOURCE1 103 0.0100 +c2-n3 486.3 1.3400 SOUECE3 1 +c2-n 390.5 1.4070 SOURCE3 9 0.0124 +c2-n4 309.1 1.4820 SOURCE3 5 0.0064 +c2-na 411.1 1.3910 SOURCE3 31 0.0289 +c2-nc 533.0 1.3130 SOURCE1 99 0.0095 +c2-nd 533.0 1.3130 SOURCE1 99 same_as_c2-nc +c2-ne 597.7 1.2800 SOURCE3 37 0.0110 +c2-nf 597.7 1.2800 SOURCE3 37 same_as_c2-ne +c2-nh 462.6 1.3550 SOURCE3 38 0.0413 +c2-no 345.6 1.4457 SOURCE4 7 0.0087 +c2-o 623.6 1.2244 SOURCE4 15 0.0036 +c2-oh 425.4 1.3330 SOURCE1 53 0.0000 +c2-os 392.6 1.3570 SOURCE1 315 0.0097 +c2-p2 375.9 1.6700 SOURCE3 62 0.0147 +c2-p3 246.6 1.8340 SOURCE3 5 0.0042 +c2-p4 254.0 1.8220 SOUECE3 1 +c2-p5 228.2 1.8658 SOURCE4 5 0.0025 +c2-pe 355.3 1.6910 SOURCE3 52 0.0542 +c2-pf 355.3 1.6910 SOURCE3 52 same_as_c2-pe +c2-s2 393.1 1.6100 SOURCE2 1 0.0000 +c2-s 281.5 1.7340 SOURCE3 4 0.0034 +c2-s4 263.2 1.7600 SOUECE3 1 +c2-s6 263.2 1.7600 SOUECE3 1 +c2-sh 252.0 1.7771 SOURCE4 5 0.0037 +c2-ss 280.0 1.7360 SOURCE1 209 0.0155 +c3-c3 303.1 1.5350 SOURCE1 14664 0.0048 +c3-ca 323.5 1.5130 SOURCE1 1813 0.0000 +c3-cc 337.3 1.4990 SOURCE3 50 0.0096 +c3-cd 337.3 1.4990 SOURCE3 50 0.0096 +c3-ce 331.3 1.5050 SOURCE3 9 0.0024 +c3-cf 331.3 1.5050 SOURCE3 9 same_as_c3-ce +c3-cl 279.0 1.7860 SOURCE1 267 0.0194 +c3-cu 359.4 1.4780 SOURCE1 7 0.0000 +c3-cv 347.6 1.4890 SOURCE1 11 0.0000 +c3-cx 322.5 1.5140 SOURCE1 712 0.0045 +c3-cy 308.5 1.5290 SOURCE1 376 0.0000 +c3-f 363.8 1.3440 SOURCE1 617 0.0281 +c3-h1 335.9 1.0930 SOURCE3 2175 0.0082 +c3-h2 326.4 1.1000 SOURCE3 66 0.0280 +c3-h3 333.4 1.0948 SOURCE4 25 0.0026 +c3-hc 337.3 1.0920 SOURCE3 2815 0.0059 +c3-hx 338.7 1.0910 SOURCE3 146 0.0066 +c3-i 219.1 2.1620 SOURCE1 15 0.0000 +c3-n1 325.1 1.4700 SOURCE3 0 +c3-n2 313.8 1.4770 SOURCE1 129 0.0138 +c3-n 330.6 1.4600 SOURCE1 187 0.0079 +c3-n3 320.6 1.4700 SOURCE1 1678 0.0017 +c3-n4 293.6 1.4990 SOURCE1 1370 0.0000 +c3-na 334.7 1.4560 SOURCE3 23 0.0119 +c3-nc 334.7 1.4560 SOURCE3 9 0.0109 +c3-nd 334.7 1.4560 SOURCE3 9 same_as_c3-nc +c3-nh 332.7 1.4580 SOURCE3 27 0.0085 +c3-no 265.4 1.5330 SOURCE1 83 0.0212 +c3-o 449.9 1.3165 SOURCE4 8 0.0193 +c3-oh 314.1 1.4260 SOURCE1 914 0.0129 +c3-os 301.5 1.4390 SOURCE1 3123 0.0126 +c3-p2 234.3 1.8550 SOURCE3 9 0.0125 +c3-p3 240.6 1.8440 SOURCE3 109 0.0107 +c3-p4 247.2 1.8330 SOURCE3 29 0.0138 +c3-p5 259.7 1.8130 SOURCE1 84 0.0000 +c3-px 252.7 1.8240 SOURCE3 28 0.0098 +c3-py 259.7 1.8130 SOURCE3 13 0.0163 +c3-s 212.9 1.8450 SOURCE3 4 0.0185 +c3-s4 233.8 1.8070 SOURCE1 139 0.0023 +c3-s6 254.0 1.7740 SOURCE1 118 0.0103 +c3-sh 225.3 1.8220 SOURCE3 12 0.0051 +c3-ss 225.8 1.8210 SOURCE1 358 0.0075 +c3-sx 232.6 1.8090 SOURCE3 30 0.0067 +c3-sy 248.9 1.7820 SOURCE3 31 0.0039 +ca-ca 478.4 1.3870 SOURCE1 6228 0.0147 +ca-cc 411.7 1.4340 SOURCE1 80 0.0000 +ca-cd 411.7 1.4340 SOURCE1 80 0.0000 +ca-ce 366.0 1.4720 SOURCE1 71 0.0030 +ca-cf 366.0 1.4720 SOURCE1 71 0.0030 +ca-cg 406.6 1.4380 SOURCE1 71 0.0045 +ca-ch 406.6 1.4380 SOURCE1 71 0.0045 +ca-cl 322.8 1.7290 SOURCE1 704 0.0095 +ca-cp 461.8 1.3980 CORR 28 +ca-cq 461.8 1.3980 CORR 28 +ca-cx 350.8 1.4860 SOURCE1 98 0.0118 +ca-cy 323.0 1.5135 SOURCE4 8 0.0043 +ca-f 363.8 1.3440 SOURCE1 205 0.0089 +ca-h4 342.9 1.0880 SOURCE3 57 0.0026 +ca-h5 347.2 1.0850 SOURCE3 15 0.0048 +ca-ha 344.3 1.0870 SOURCE3 1496 0.0045 +ca-i 252.4 2.0950 SOURCE1 51 0.0000 +ca-n1 398.1 1.4000 SOURCE3 0 +ca-n2 551.6 1.3030 SOURCE4 7 0.0058 +ca-n 372.3 1.4220 SOURCE3 9 0.0098 +ca-n4 325.6 1.4650 SOURCE1 23 0.0000 +ca-na 470.3 1.3500 SOURCE1 150 0.0103 +ca-nb 483.1 1.3420 SOURCE3 104 0.0076 +ca-nc 492.9 1.3360 SOURCE1 1826 0.0020 +ca-nd 492.9 1.3360 SOURCE1 1826 0.0020 +ca-ne 361.8 1.4310 SOURCE1 52 0.0000 +ca-nf 361.8 1.4310 SOURCE1 52 0.0000 +ca-nh 449.0 1.3640 SOURCE1 137 0.0085 +ca-no 322.6 1.4680 SOURCE1 556 0.0000 +ca-o 610.0 1.2304 SOURCE4 5 0.0026 +ca-oh 386.1 1.3620 SOURCE1 551 0.0000 +ca-os 372.4 1.3730 SOURCE1 1092 0.0071 +ca-p2 243.0 1.8400 SOUECE3 1 +ca-p3 252.7 1.8240 SOURCE1 145 0.0187 +ca-p4 264.3 1.8060 SOUECE3 1 +ca-p5 271.6 1.7950 SOURCE1 571 0.0028 +ca-pe 249.6 1.8290 SOURCE3 10 0.0042 +ca-pf 249.6 1.8290 SOURCE3 10 0.0042 +ca-px 252.1 1.8250 SOURCE3 5 0.0168 +ca-py 268.3 1.7999 SOURCE4 5 0.0072 +ca-s 277.9 1.7390 SOURCE3 2 0.0000 +ca-s4 245.2 1.7880 SOURCE1 51 0.0048 +ca-s6 263.9 1.7590 SOURCE1 229 0.0036 +ca-sh 251.3 1.7783 SOURCE4 12 0.0041 +ca-ss 256.6 1.7700 SOURCE1 297 0.0041 +ca-sx 223.5 1.8252 SOURCE4 24 0.0032 +ca-sy 247.7 1.7840 SOURCE3 13 0.0094 +c -c1 379.8 1.4600 SOUECE3 1 +c -c2 449.9 1.4060 SOURCE3 2 0.0370 +c -c 290.1 1.5500 SOURCE1 31 0.0100 +c -c3 328.3 1.5080 SOURCE1 2949 0.0060 +c -ca 349.7 1.4870 SOURCE1 480 0.0055 +c -cc 377.4 1.4620 SOURCE3 132 0.0210 +cc-cc 418.3 1.4290 SOURCE1 740 0.0069 +cc-cd 504.0 1.3710 SOURCE3 523 0.0217 +cc-ce 387.9 1.4532 CORR 249 +cc-cf 511.3 1.3666 CORR 70 +cc-cg 420.9 1.4270 SOURCE1 560 0.0000 +cc-ch 420.9 1.4270 SOURCE1 560 0.0000 +cc-cl 317.1 1.7359 CORR 66 +cc-cx 366.6 1.4715 CORR 24 +c -cd 377.4 1.4620 SOURCE3 132 0.0210 +c -ce 363.8 1.4740 SOURCE1 601 0.0105 +c -cf 363.8 1.4740 SOURCE1 601 0.0105 +cc-f 368.6 1.3401 SOURCE4 24 0.0034 +c -cg 389.3 1.4520 SOURCE3 2 0.0000 +c -ch 389.3 1.4520 SOURCE3 2 same_as_c-cg +cc-h4 350.1 1.0830 SOURCE3 599 0.0037 +cc-h5 356.0 1.0790 SOURCE3 40 0.0051 +cc-ha 347.2 1.0850 SOURCE3 740 0.0039 +c -cl 293.5 1.7660 SOURCE3 6 0.0250 +cc-n2 573.8 1.2917 CORR 81 +cc-n 426.0 1.3800 SOURCE3 56 0.0109 +cc-n4 299.0 1.4930 SOURCE4 7 0.0148 +cc-na 438.8 1.3710 SOURCE3 440 0.0144 +cc-nc 431.6 1.3760 SOURCE1 88 0.0000 +cc-nd 494.6 1.3350 SOURCE3 203 0.0239 +cc-ne 427.4 1.3790 SOURCE4 30 0.0126 +cc-nf 565.4 1.2960 CORR 23 +cc-nh 449.0 1.3640 SOURCE3 6 0.0040 +cc-no 367.4 1.4262 SOURCE4 133 0.0061 +cc-oh 408.5 1.3451 CORR 121 +cc-os 376.1 1.3700 SOURCE3 86 0.0192 +cc-pd 318.2 1.7330 SOURCE3 84 0.0161 +cc-sh 257.9 1.7681 SOURCE4 8 0.0027 +cc-ss 279.3 1.7370 SOURCE3 52 0.0194 +cc-sx 231.3 1.8113 SOURCE4 16 0.0050 +cc-sy 248.1 1.7834 CORR 55 +c -cu 441.4 1.4120 SOURCE2 1 0.0000 +c -cx 350.8 1.4860 SOURCE1 105 0.0000 +c -cy 308.5 1.5290 SOURCE1 18 0.0000 +cd-cd 418.3 1.4290 SOURCE1 740 0.0069 +cd-ce 511.3 1.3666 CORR 70 +cd-cf 387.9 1.4532 CORR 249 +cd-cg 420.9 1.4270 SOURCE1 560 0.0000 +cd-ch 420.9 1.4270 SOURCE1 560 0.0000 +cd-cl 317.1 1.7359 CORR 66 +cd-cx 366.6 1.4715 CORR 24 +cd-cy 330.9 1.5054 SOURCE4 10 0.0008 +cd-h4 350.1 1.0830 SOURCE3 599 0.0037 +cd-h5 356.0 1.0790 SOURCE3 40 0.0051 +cd-ha 347.2 1.0850 SOURCE3 740 0.0039 +cd-n2 573.8 1.2917 CORR 81 +cd-n 426.0 1.3800 SOURCE3 56 0.0109 +cd-na 438.8 1.3710 SOURCE3 440 0.0144 +cd-nc 494.6 1.3350 SOURCE3 203 0.0239 +cd-nd 431.6 1.3760 SOURCE1 88 0.0000 +cd-ne 565.4 1.2960 CORR 23 +cd-nh 449.0 1.3640 SOURCE3 6 0.0040 +cd-oh 408.5 1.3451 CORR 121 +cd-os 376.1 1.3700 SOURCE3 86 0.0192 +cd-pc 318.2 1.7330 SOURCE3 84 same_as_cc-pd +cd-ss 279.3 1.7370 SOURCE3 52 0.0194 +cd-sy 248.1 1.7834 CORR 55 +ce-ce 390.5 1.4510 SOURCE1 66 0.0060 +ce-cf 562.4 1.3380 SOURCE1 543 0.0045 +ce-cg 415.6 1.4310 SOURCE1 22 0.0000 +ce-ch 415.6 1.4310 SOURCE1 22 0.0000 +ce-cl 292.6 1.7671 SOURCE4 24 0.0062 +ce-cx 337.0 1.4993 SOURCE4 5 0.0066 +ce-cy 323.0 1.5135 SOURCE4 17 0.0024 +ce-h4 337.4 1.0919 CORR 144 +ce-ha 341.5 1.0890 SOURCE3 55 0.0056 +ce-n1 536.1 1.3113 CORR 13 +ce-n2 599.8 1.2790 SOURCE1 75 0.0000 +ce-n 368.9 1.4249 CORR 136 +ce-na 373.8 1.4207 SOURCE4 5 0.0051 +ce-ne 381.8 1.4140 SOURCE3 7 0.0103 +ce-nf 574.0 1.2916 CORR 42 +ce-nh 412.3 1.3901 CORR 168 +ce-oh 402.9 1.3493 CORR 37 +ce-os 372.8 1.3727 CORR 45 +ce-p2 259.1 1.8140 SOUECE3 1 +ce-pe 256.5 1.8180 SOURCE3 8 0.0108 +ce-px 254.6 1.8210 SOURCE3 6 0.0046 +ce-py 272.3 1.7940 SOURCE3 5 0.0045 +ce-s 324.5 1.6800 SOUECE3 1 +ce-ss 243.6 1.7906 SOURCE4 10 0.0064 +ce-sx 239.7 1.7970 SOURCE3 5 0.0082 +ce-sy 248.9 1.7820 SOURCE3 5 0.0114 +c -f 387.9 1.3250 SOURCE2 6 0.0147 +cf-cf 390.5 1.4510 SOURCE1 66 0.0060 +cf-cg 415.6 1.4310 SOURCE1 22 0.0000 +cf-ch 415.6 1.4310 SOURCE1 22 0.0000 +cf-h4 337.4 1.0919 CORR 144 +cf-ha 341.5 1.0890 SOURCE3 55 0.0056 +cf-n1 536.1 1.3113 CORR 13 +cf-n2 599.8 1.2790 SOURCE1 75 same_as_ce-n2 +cf-n 368.9 1.4249 CORR 136 +cf-ne 574.0 1.2916 CORR 42 +cf-nf 381.8 1.4140 SOURCE3 7 same_as_ce-ne +cf-nh 412.3 1.3901 CORR 168 +cf-oh 402.9 1.3493 CORR 37 +cf-os 372.8 1.3727 CORR 45 +cf-p2 259.1 1.8140 SOUECE3 1 same_as_ce-p2 +cf-pf 256.5 1.8180 SOURCE3 8 same_as_ce-pe +cf-px 254.6 1.8210 SOURCE3 6 same_as_ce-px +cf-py 272.3 1.7940 SOURCE3 5 same_as_ce-py +cf-s 324.5 1.6800 SOUECE3 1 same_as_ce-s +cf-sx 239.7 1.7970 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1.4660 SOURCE3 92 0.0114 +p2-p2 490.3 1.7860 SOURCE3 25 0.3488 +p2-p3 211.9 2.1520 SOURCE3 9 0.1777 +p2-p4 200.4 2.1790 SOUECE3 1 +p2-p5 199.9 2.1800 SOUECE3 1 +p2-pe 401.6 1.8670 SOURCE3 16 0.3571 +p2-pf 401.6 1.8670 SOURCE3 16 same_as_p2-pe +p2-s 361.6 1.7720 SOURCE3 26 0.3014 +p2-s4 139.4 2.1900 SOUECE3 1 +p2-s6 142.3 2.1800 SOUECE3 1 +p2-sh 224.0 1.9710 SOURCE3 10 0.2829 +p2-ss 226.6 1.9660 SOURCE3 10 0.2739 +p3-p3 186.5 2.2140 SOURCE1 41 0.0000 +p3-p4 185.7 2.2160 SOURCE3 3 0.0011 +p3-p5 186.9 2.2130 SOURCE3 9 0.0265 +p3-s 179.7 2.0700 SOUECE3 1 +p3-s4 173.2 2.0870 SOURCE3 8 0.2235 +p3-s6 176.9 2.0770 SOURCE3 11 0.1420 +p3-sh 157.3 2.1320 SOURCE3 3 0.0078 +p3-ss 161.0 2.1210 SOURCE3 3 0.0059 +p4-p4 273.1 2.0340 SOURCE1 1 0.0000 +p4-p5 178.0 2.2370 SOUECE3 1 +p4-s 152.7 2.1460 SOURCE3 5 0.0601 +p4-s4 123.2 2.2510 SOUECE3 1 +p4-s6 118.9 2.2690 SOUECE3 1 +p4-sh 163.1 2.1150 SOURCE3 4 0.0008 +p4-ss 167.0 2.1040 SOURCE3 4 0.0044 +p5-p5 261.4 2.0540 SOURCE1 1 0.0000 +p5-s 250.8 1.9220 SOURCE1 89 0.0140 +p5-s4 191.9 2.0400 SOUECE3 1 +p5-s6 191.9 2.0400 SOUECE3 1 +p5-sh 175.0 2.0820 SOURCE3 3 0.0035 +p5-ss 163.1 2.1149 SOURCE4 24 0.0106 +pe-pe 240.7 2.0920 SOURCE3 7 0.1369 +pe-pf 260.8 2.0550 SOURCE3 1 0.0000 +pe-px 291.4 2.0050 SOURCE3 12 0.2609 +pe-py 278.6 2.0250 SOURCE3 12 0.2617 +pe-s 374.7 1.7580 SOURCE3 31 0.3197 +pe-sx 145.9 2.1680 SOURCE3 9 0.1743 +pe-sy 133.0 2.2130 SOURCE3 6 0.0127 +pf-pf 240.7 2.0920 SOURCE3 7 same_as_pe-pe +pf-px 291.4 2.0050 SOURCE3 12 same_as_pe-px +pf-py 278.6 2.0250 SOURCE3 12 same_as_pe-py +pf-s 374.7 1.7580 SOURCE3 31 same_as_pe-s +pf-sx 145.9 2.1680 SOURCE3 9 same_as_pe-sx +pf-sy 133.0 2.2130 SOURCE3 6 same_as_pe-sy +px-py 192.3 2.1990 SOURCE3 5 0.0238 +px-sx 125.4 2.2420 SOURCE3 3 0.0119 +px-sy 123.7 2.2490 SOURCE3 3 0.0272 +py-py 197.5 2.1860 SOURCE3 8 0.0132 +py-sx 121.2 2.2590 SOURCE3 7 0.0603 +py-sy 141.7 2.1820 SOURCE3 5 0.0047 +s4-s4 151.5 2.0800 SOUECE3 1 +s4-s6 151.5 2.0800 SOUECE3 1 +s4-sh 125.7 2.1680 SOURCE3 3 0.0227 +s4-ss 126.2 2.1660 SOURCE3 5 0.0247 +s6-s6 151.5 2.0800 SOUECE3 1 +s6-sh 142.6 2.1080 SOURCE3 3 0.0144 +s6-ss 139.6 2.1180 SOURCE3 5 0.0209 +sh-sh 158.9 2.0580 SOURCE2 1 0.0000 +sh-ss 155.8 2.0670 SOURCE3 3 0.0029 +s -s 169.0 2.0300 SOURCE3 1 0.0000 +s -s2 229.2 1.8970 SOURCE1 5 0.0000 +s -s4 152.8 2.0760 SOURCE3 4 0.0345 +s -s6 166.0 2.0380 SOURCE3 3 0.0311 +s -sh 142.0 2.1100 SOURCE3 2 0.0000 +s -ss 148.5 2.0890 SOURCE3 1 0.0000 +ss-ss 161.7 2.0500 SOURCE1 225 0.0015 +sx-sx 80.9 2.3910 SOURCE3 3 0.0185 +sx-sy 105.3 2.2550 SOURCE3 5 0.0737 +sy-sy 106.4 2.2500 SOURCE3 3 0.0289 +br-cd 277.6 1.8847 NEW 39 +c1-cf 607.4 1.3153 NEW 6 +cd-f 368.6 1.3401 NEW 24 +cd-n4 299.0 1.4930 NEW 7 +cd-nf 427.4 1.3790 NEW 30 +cd-no 367.4 1.4262 NEW 133 +cd-sh 257.9 1.7681 NEW 8 +cd-sx 231.3 1.8113 NEW 16 +cc-cy 330.9 1.5054 NEW 10 +cf-cl 292.6 1.7671 NEW 24 +cf-cx 337.0 1.4993 NEW 5 +cf-cy 323.0 1.5135 NEW 17 +cf-na 373.8 1.4207 NEW 5 +cf-ss 243.6 1.7906 NEW 10 +cq-na 420.5 1.3840 NEW 7 +cq-nb 486.7 1.3398 NEW 70 + +hw-ow-hw 100.00 104.52 AMBER 1 TIP3P_water +hw-hw-ow 0.00 127.74 AMBER 1 (found_in_crystallographic_water_with_3_bonds) +br-c1-br 57.76 180.00 Guess 0 +br-c1-c1 54.93 180.00 SOURCE3 1 0.0000 +c1-c1-c1 64.41 180.00 SOURCE3 1 0.0000 +c1-c1-c2 60.84 180.00 SOURCE3 2 0.0000 +c1-c1-c3 56.28 178.46 SOURCE4 188 0.6631 +c1-c1-ca 56.92 180.00 SOURCE3 1 +c1-c1-cl 51.40 180.00 SOURCE3 1 +c1-c1-f 61.02 180.00 SOURCE3 1 +c1-c1-ha 44.84 178.38 SOURCE3 41 2.0683 +c1-c1-hc 44.73 180.00 SOURCE3 1 +c1-c1-i 49.80 180.00 SOURCE3 1 0.0000 +c1-c1-n1 67.17 180.00 SOURCE3 1 +c1-c1-n2 65.17 180.00 SOURCE3 1 +c1-c1-n3 59.77 180.00 SOURCE3 1 +c1-c1-n4 59.09 179.56 SOURCE3 3 0.3096 +c1-c1-n 62.13 177.18 SOURCE3 1 0.0000 +c1-c1-na 61.23 176.75 SOURCE3 8 2.9328 +c1-c1-nh 61.44 179.27 SOURCE3 3 0.2357 +c1-c1-no 59.38 180.00 SOURCE3 3 0.0000 +c1-c1-o 66.79 180.00 SOURCE3 1 0.0000 +c1-c1-oh 62.70 176.65 SOURCE3 1 0.0000 +c1-c1-os 62.77 176.42 SOURCE3 2 0.0000 +c1-c1-p2 65.19 180.00 SOURCE3 1 +c1-c1-p3 66.41 169.63 SOURCE3 2 0.0000 +c1-c1-p4 64.47 180.00 SOURCE3 1 +c1-c1-p5 66.52 176.17 SOURCE3 2 0.0000 +c1-c1-s4 54.12 167.47 SOURCE3 2 0.0000 +c1-c1-s6 53.74 174.38 SOURCE3 2 0.0000 +c1-c1-s 55.65 179.97 SOURCE3 1 0.0000 +c1-c1-sh 54.14 180.00 SOURCE3 1 +c1-c1-ss 55.22 173.22 SOURCE3 2 0.0000 +c2-c1-c2 58.20 180.00 SOURCE3 1 0.0000 +c2-c1-ce 58.18 179.01 SOURCE4 6 0.4656 +c2-c1-n1 63.14 180.00 HF/6-31G* 1 +c2-c1-o 63.07 179.50 SOURCE2 1 0.0000 +c2-c1-s2 56.73 172.98 SOURCE3 1 0.0000 +c3-c1-c3 51.75 180.00 Guess 0 +c3-c1-cg 55.79 178.52 SOURCE4 39 0.5063 +c3-c1-n1 58.10 178.50 SOURCE4 77 0.5443 +ca-c1-ca 52.83 180.00 Guess 0 +c -c1-c1 56.33 180.00 SOURCE3 1 +cg-c1-ha 43.98 177.41 SOURCE3 22 2.4947 +ch-c1-ha 43.98 177.41 SOURCE3 22 same_as_cg-c1-ha +cl-c1-cl 46.64 180.00 Guess 0 +f -c1-f 58.19 180.00 Guess 0 +i -c1-i 53.41 180.00 Guess 0 +n1-c1-n1 93.20 102.01 SOURCE3 1 +n1-c1-n3 63.71 169.70 SOURCE2 1 0.0000 +n1-c1-nh 64.02 177.43 SOURCE4 7 0.7877 +n1-c1-os 64.72 178.59 SOURCE3 1 0.0000 +n1-c1-p3 67.69 171.20 SOURCE2 1 0.0000 +n1-c1-ss 55.82 178.68 SOURCE3 1 0.0000 +n2-c1-n2 65.99 180.00 Guess 0 +n2-c1-o 69.15 171.79 SOURCE3 2 0.3594 +n2-c1-s 57.48 176.01 SOURCE4 9 0.1123 +n3-c1-n3 57.36 180.00 Guess 0 +n4-c1-n4 56.35 180.00 Guess 0 +na-c1-na 58.62 180.00 Guess 0 +ne-c1-o 69.39 172.33 SOURCE3 1 0.0000 +ne-c1-s 57.59 175.81 SOURCE4 8 0.2356 +nf-c1-o 69.39 172.33 SOURCE3 1 same_as_ne-c1-o +nh-c1-nh 59.55 180.00 Guess 0 +n -c1-n 60.03 180.00 Guess 0 +no-c1-no 56.83 180.00 Guess 0 +oh-c1-oh 60.91 180.00 Guess 0 +o -c1-o 69.27 180.00 Guess 0 +os-c1-os 60.96 180.00 Guess 0 +p2-c1-p2 80.59 180.00 Guess 0 +p3-c1-p3 79.69 180.00 Guess 0 +p4-c1-p4 79.69 180.00 Guess 0 +p5-c1-p5 81.37 180.00 Guess 0 +s2-c1-s2 55.83 180.00 Guess 0 +s4-c1-s4 51.00 180.00 Guess 0 +s6-c1-s6 51.72 180.00 Guess 0 +sh-c1-sh 53.01 180.00 Guess 0 +s -c1-s 54.63 180.00 Guess 0 +ss-c1-ss 53.04 180.00 Guess 0 +br-c2-br 68.56 115.06 SOURCE3 1 0.0000 +br-c2-c2 63.97 118.96 SOURCE4 6 0.4902 +br-c2-c3 63.71 115.33 SOURCE4 6 0.5872 +br-c2-ce 63.21 121.59 SOURCE4 7 0.7078 +br-c2-h4 43.04 113.94 SOURCE4 6 0.4017 +br-c2-ha 43.18 113.28 SOURCE3 1 0.0000 +c1-c2-c1 72.26 116.77 SOURCE3 1 +c1-c2-c2 70.34 121.62 SOURCE3 1 +c1-c2-c3 64.22 124.92 SOURCE4 17 0.7576 +c1-c2-f 67.99 124.90 SOURCE2 1 0.0000 +c1-c2-ha 50.43 121.37 SOURCE3 8 0.0055 +c2-c2-c2 69.84 121.81 SOURCE3 10 0.3843 +c2-c2-c3 64.33 123.42 SOURCE3 41 2.6057 +c2-c2-ca 66.88 117.00 SOURCE3 1 +c2-c2-cc 70.22 117.21 SOURCE3 2 0.3418 +c2-c2-cd 70.22 117.21 SOURCE3 2 same_as_c2-c2-cc +c2-c2-cl 58.43 122.85 SOURCE4 23 0.6711 +c2-c2-cx 64.50 125.40 SOURCE4 12 1.8494 +c2-c2-cy 70.42 103.30 SOURCE2 1 0.0000 +c2-c2-f 68.11 122.92 SOURCE4 12 0.5301 +c2-c2-h4 49.75 122.54 SOURCE4 69 1.1900 +c2-c2-ha 50.04 120.94 SOURCE3 254 1.3150 +c2-c2-hc 50.30 119.70 SOURCE3 1 +c2-c2-hx 48.98 126.45 SOURCE3 3 0.0219 +c2-c2-i 56.28 121.03 SOURCE3 2 0.0000 +c2-c2-n1 71.69 122.98 HF/6-31G* 1 +c2-c2-n2 71.29 126.01 SOURCE3 1 0.0000 +c2-c2-n3 70.33 124.55 SOURCE3 1 +c2-c2-n4 67.18 121.52 SOURCE3 5 1.2656 +c2-c2-n 68.86 123.20 SOURCE4 15 1.8657 +c2-c2-na 69.83 121.38 SOURCE3 26 6.9463 +c2-c2-nh 69.80 124.99 SOURCE3 7 0.9929 +c2-c2-no 67.52 124.09 SOURCE4 6 1.2772 +c2-c2-o 71.92 130.89 SOURCE3 2 0.0201 +c2-c2-oh 71.64 122.07 SOURCE4 6 1.0883 +c2-c2-os 71.04 121.89 SOURCE4 33 1.3457 +c2-c2-p2 84.73 115.10 SOURCE3 1 +c2-c2-p3 75.19 124.83 SOURCE3 5 2.1222 +c2-c2-p4 77.22 119.76 SOURCE3 1 +c2-c2-p5 73.70 125.97 SOURCE3 1 +c2-c2-s4 62.85 119.84 SOURCE3 1 +c2-c2-s6 62.81 120.01 SOURCE3 1 +c2-c2-s 61.25 129.37 SOURCE3 2 0.0000 +c2-c2-sh 60.87 125.70 SOURCE3 3 1.3390 +c2-c2-ss 62.79 122.86 SOURCE4 13 1.7467 +c3-c2-c3 62.70 116.52 SOURCE3 15 3.1001 +c3-c2-cc 63.22 125.39 CORR 27 +c3-c2-cd 63.22 125.39 CORR 27 +c3-c2-ce 64.17 123.08 CORR 1288 +c3-c2-cf 64.17 123.08 CORR 1288 +c3-c2-h4 45.30 119.25 SOURCE4 22 2.1707 +c3-c2-ha 45.66 117.30 SOURCE3 33 1.7453 +c3-c2-hc 45.15 120.00 SOURCE3 1 +c3-c2-n2 66.47 123.52 SOURCE4 141 2.2935 +c3-c2-n 66.79 114.80 SOURCE4 12 1.8112 +c3-c2-na 64.95 122.54 SOURCE3 1 0.0000 +c3-c2-ne 66.96 122.15 SOURCE3 4 0.2197 +c3-c2-nf 66.96 122.15 SOURCE3 4 same_as_c3-c2-ne +c3-c2-nh 66.69 118.59 SOURCE3 6 2.2622 +c3-c2-o 67.88 123.18 SOURCE4 5 0.9226 +c3-c2-oh 68.50 115.04 SOURCE4 36 2.0110 +c3-c2-os 68.77 112.69 SOURCE4 50 2.4254 +c3-c2-p2 78.98 122.74 SOURCE3 2 0.0000 +c3-c2-s 62.79 115.44 SOURCE3 2 0.0115 +c3-c2-ss 61.62 119.66 SOURCE4 45 1.9732 +ca-c2-ca 63.51 117.88 SOURCE3 1 +ca-c2-hc 45.28 123.30 SOURCE3 1 +c -c2-c2 67.93 120.70 SOURCE3 1 +c -c2-c3 63.87 119.70 SOURCE3 1 +c -c2-c 66.57 118.88 SOURCE3 1 +cc-c2-h4 49.19 120.33 SOURCE4 7 0.0865 +cc-c2-ha 49.07 120.76 SOURCE3 11 1.4155 +cc-c2-nh 69.46 122.96 SOURCE4 10 0.7347 +cc-c2-o 72.80 123.59 SOURCE4 6 0.0560 +cd-c2-ha 49.07 120.76 SOURCE3 11 1.4155 +ce-c2-cl 58.06 123.90 SOURCE4 11 0.3570 +ce-c2-h4 49.38 122.29 SOURCE4 75 1.4008 +ce-c2-ha 49.57 121.19 SOURCE3 122 0.5318 +ce-c2-na 68.82 123.71 SOURCE4 6 2.0109 +ce-c2-nh 70.64 120.72 SOURCE4 93 2.2537 +ce-c2-no 68.45 119.65 SOURCE4 5 0.9817 +ce-c2-o 73.66 123.08 SOURCE4 5 0.2391 +ce-c2-oh 70.90 123.27 SOURCE4 42 1.8111 +ce-c2-os 70.47 122.52 SOURCE4 51 2.4680 +cf-c2-ha 49.57 121.19 SOURCE3 122 same_as_ce-c2-ha +c -c2-ha 47.67 121.33 SOURCE3 4 0.2462 +c -c2-hc 48.00 119.70 SOURCE3 1 +cl-c2-cl 55.44 114.27 SOURCE4 10 0.5850 +cl-c2-h4 40.76 113.77 SOURCE4 9 0.6228 +cl-c2-ha 40.86 113.20 SOURCE3 1 0.0000 +cx-c2-ha 46.61 115.89 SOURCE4 15 0.3682 +f -c2-f 70.67 109.60 SOURCE2 2 0.6000 +f -c2-ha 51.25 110.00 SOURCE2 1 0.0000 +h4-c2-n2 52.40 120.69 SOURCE4 13 1.3105 +h4-c2-n 50.48 113.57 SOURCE4 26 1.0283 +h4-c2-na 51.03 113.22 SOURCE4 9 0.6345 +h4-c2-ne 52.87 119.63 SOURCE4 10 1.6786 +h4-c2-nh 51.55 115.64 SOURCE4 31 1.0081 +h4-c2-no 49.39 113.38 SOURCE4 6 0.1240 +h4-c2-os 52.23 113.70 SOURCE3 13 2.0464 +h4-c2-ss 42.85 118.47 SOURCE3 9 2.5335 +h5-c2-n2 52.41 120.16 SOURCE4 27 1.8999 +h5-c2-na 48.23 126.39 SOURCE3 4 0.3299 +h5-c2-ne 52.76 119.62 SOURCE4 17 1.3235 +h5-c2-nh 51.85 113.93 SOURCE4 50 0.8394 +ha-c2-ha 38.02 117.65 SOURCE3 349 1.3426 +ha-c2-n1 51.83 120.76 SOURCE3 8 0.6632 +ha-c2-n2 52.39 120.54 SOURCE3 92 1.4571 +ha-c2-n3 52.44 113.54 SOURCE3 1 +ha-c2-n 50.49 113.40 SOURCE3 4 1.2182 +ha-c2-na 51.18 112.42 SOURCE3 8 0.6507 +ha-c2-ne 52.48 121.18 SOURCE3 68 0.6824 +ha-c2-nf 52.48 121.18 SOURCE3 68 same_as_ha-c2-ne +ha-c2-nh 51.29 116.68 SOURCE3 13 2.5734 +ha-c2-no 49.64 112.14 SOURCE3 2 0.0264 +ha-c2-o 55.30 117.23 SOURCE3 2 0.0201 +ha-c2-oh 52.34 116.18 SOURCE3 2 0.0000 +ha-c2-os 52.43 112.69 SOURCE3 13 2.5851 +ha-c2-p2 55.74 121.48 SOURCE3 122 0.4329 +ha-c2-p3 52.04 114.31 SOURCE3 3 0.0000 +ha-c2-p4 51.62 117.86 SOURCE3 1 +ha-c2-p5 49.81 120.10 SOURCE3 2 0.0000 +ha-c2-pe 55.05 121.46 SOURCE3 104 0.7821 +ha-c2-pf 55.05 121.46 SOURCE3 104 same_as_ha-c2-pe +ha-c2-s2 46.19 118.74 SOURCE3 2 0.0000 +ha-c2-s4 42.81 115.30 SOURCE3 2 0.0000 +ha-c2-s 43.42 115.70 SOURCE3 2 0.0000 +ha-c2-s6 42.58 116.60 SOURCE3 2 0.0000 +ha-c2-sh 43.04 111.74 SOURCE3 1 0.0000 +ha-c2-ss 43.18 116.72 SOURCE3 7 2.7543 +hc-c2-hc 37.81 118.92 SOURCE3 1 +hc-c2-n2 52.42 120.40 SOURCE3 1 +hc-c2-n 50.35 114.04 SOURCE3 1 +hc-c2-na 49.73 119.10 SOURCE3 1 +hc-c2-nh 52.03 113.36 SOURCE3 1 +hc-c2-no 49.64 112.12 SOURCE3 1 +hc-c2-oh 52.33 116.22 SOURCE3 1 +hc-c2-os 51.65 116.11 SOURCE3 1 +hc-c2-p3 51.40 117.19 SOURCE3 1 +hc-c2-p5 49.92 119.58 SOURCE3 1 +hc-c2-s4 42.66 116.12 SOURCE3 1 +hc-c2-s6 42.79 115.45 SOURCE3 1 +hc-c2-sh 42.31 115.63 SOURCE3 1 +hc-c2-ss 43.38 115.62 SOURCE3 1 +hx-c2-n4 48.42 113.03 SOURCE3 3 0.3873 +i -c2-i 60.96 117.94 SOURCE3 1 0.0000 +n1-c2-n1 73.61 124.15 HF/6-31G* 1 +n2-c2-n2 77.96 113.82 SOURCE3 1 0.0000 +n2-c2-n4 72.03 113.05 SOURCE4 6 0.3318 +n2-c2-na 71.71 123.62 SOURCE3 1 0.0000 +n2-c2-nh 72.62 124.27 SOURCE3 12 2.4114 +n2-c2-oh 74.36 122.08 SOURCE3 1 0.0000 +n2-c2-os 74.32 119.82 SOURCE4 20 1.2664 +n2-c2-ss 62.86 129.77 SOURCE3 1 0.0000 +n3-c2-n3 73.45 118.47 SOURCE3 1 +n4-c2-n4 67.72 113.93 SOURCE3 1 0.0000 +n4-c2-ss 64.40 116.26 SOURCE4 7 2.4226 +na-c2-na 73.65 109.33 SOURCE3 3 3.0187 +ne-c2-nh 73.03 123.56 CORR 128 +ne-c2-os 74.86 118.76 SOURCE4 5 0.3382 +ne-c2-ss 65.41 120.06 SOURCE4 9 1.3423 +nf-c2-nh 73.03 123.56 CORR 128 +nh-c2-nh 74.46 112.72 SOURCE4 257 1.8176 +nh-c2-oh 74.05 117.16 SOURCE4 7 0.8698 +nh-c2-os 74.32 114.29 SOURCE4 18 1.0900 +nh-c2-ss 67.23 111.55 SOURCE4 37 1.1778 +n -c2-n2 70.56 125.95 SOURCE3 2 5.0202 +n -c2-n 71.55 113.23 SOURCE3 1 0.0000 +n -c2-na 74.57 105.42 SOURCE3 1 0.0000 +n -c2-ne 70.89 125.38 SOURCE4 10 1.6819 +n -c2-nh 74.20 109.14 SOURCE4 22 1.5634 +no-c2-no 69.43 113.90 SOURCE3 1 0.0000 +n -c2-ss 66.83 111.06 SOURCE4 9 0.5522 +oh-c2-oh 76.03 114.33 SOURCE3 1 0.0000 +o -c2-o 80.23 121.69 SOURCE3 1 +o -c2-oh 76.69 121.23 SOURCE4 6 0.0958 +o -c2-s 64.15 127.68 SOURCE3 2 0.0547 +os-c2-os 74.21 115.80 SOURCE3 1 0.0000 +p2-c2-p2 100.59 129.80 SOURCE3 1 +p3-c2-p3 97.08 115.54 SOURCE3 1 0.0000 +p5-c2-p5 92.92 121.85 SOURCE3 1 +s4-c2-s4 61.89 120.32 SOURCE3 1 +s4-c2-s6 61.98 119.95 SOURCE3 1 +s6-c2-s6 61.98 119.97 SOURCE3 1 +sh-c2-sh 63.96 110.48 SOURCE3 1 0.0000 +sh-c2-ss 62.65 117.82 SOURCE3 1 +s -c2-s 62.47 121.67 SOURCE3 1 +ss-c2-ss 62.77 120.24 SOURCE3 1 0.0000 +br-c3-br 67.46 109.03 SOURCE4 6 0.5435 +br-c3-c1 62.77 111.80 SOURCE2 3 0.2160 +br-c3-c3 63.03 109.25 SOURCE3 10 0.5685 +br-c3-c 62.92 110.37 SOURCE4 13 2.4747 +br-c3-h1 43.12 103.04 SOURCE3 5 0.3092 +br-c3-h2 42.34 107.10 SOURCE4 7 0.2378 +br-c3-hc 42.40 106.50 SOURCE3 1 +c1-c3-c1 66.50 109.00 SOURCE2 1 0.0000 +c1-c3-c2 65.00 111.11 SOURCE4 12 0.7366 +c1-c3-c3 64.29 111.42 SOURCE4 197 1.2106 +c1-c3-ca 64.93 110.95 SOURCE4 28 1.1203 +c1-c3-cc 64.32 114.20 CORR 13 +c1-c3-cd 64.32 114.20 CORR 13 +c1-c3-cl 58.49 110.63 SOURCE2 3 1.2257 +c1-c3-h1 48.35 109.29 SOURCE4 133 0.5701 +c1-c3-hc 48.25 109.75 SOURCE3 12 0.8436 +c1-c3-hx 47.76 112.05 SOURCE4 17 0.2587 +c1-c3-n3 67.03 112.59 SOURCE4 28 0.9555 +c1-c3-n4 66.53 112.04 SOURCE4 11 0.5701 +c1-c3-n 67.41 112.08 SOURCE4 18 0.9568 +c1-c3-nh 67.25 112.79 SOURCE4 8 0.9453 +c1-c3-oh 69.49 109.14 SOURCE4 39 0.6500 +c1-c3-os 69.27 108.88 SOURCE4 31 0.9597 +c2-c3-c2 63.93 112.08 SOURCE4 153 0.7742 +c2-c3-c3 63.53 111.44 SOURCE4 2891 1.7167 +c2-c3-ca 63.71 112.45 SOURCE4 141 1.6755 +c2-c3-cc 64.24 111.64 CORR 32 +c2-c3-cd 64.24 111.64 CORR 32 +c2-c3-ce 64.05 111.87 CORR 38 +c2-c3-cf 64.05 111.87 CORR 38 +c2-c3-cl 57.71 112.07 SOURCE4 6 0.9936 +c2-c3-cx 63.65 112.62 SOURCE4 17 1.3287 +c2-c3-cy 66.76 101.33 SOURCE4 58 0.9262 +c2-c3-f 66.52 110.96 SOURCE4 25 0.2829 +c2-c3-h1 47.03 110.46 SOURCE3 17 1.1525 +c2-c3-h2 46.84 111.19 SOURCE4 17 0.8311 +c2-c3-hc 47.03 110.49 SOURCE3 159 0.7479 +c2-c3-hx 46.83 111.45 SOURCE4 20 0.9004 +c2-c3-n2 67.09 108.99 SOURCE4 10 1.2025 +c2-c3-n3 66.47 111.52 SOURCE4 158 1.4012 +c2-c3-n 66.73 111.38 SOURCE4 67 1.7559 +c2-c3-na 66.24 113.30 SOURCE4 27 1.2945 +c2-c3-nh 67.10 110.27 SOURCE4 56 1.8018 +c2-c3-oh 68.18 110.21 SOURCE4 220 1.4197 +c2-c3-os 68.45 108.48 SOURCE4 204 1.6082 +c2-c3-s4 62.57 109.73 SOURCE4 6 0.1722 +c2-c3-ss 63.62 104.97 SOURCE3 2 2.2248 +c3-c3-c3 63.21 110.63 SOURCE3 507 2.7845 +c3-c3-ca 63.25 112.09 SOURCE4 3859 1.5523 +c3-c3-cc 63.58 111.89 CORR 700 +c3-c3-cd 63.58 111.89 CORR 700 +c3-c3-ce 63.70 111.06 CORR 490 +c3-c3-cf 63.70 111.06 CORR 490 +c3-c3-cl 57.85 110.33 SOURCE3 20 1.1495 +c3-c3-cx 63.30 111.82 SOURCE4 179 2.4814 +c3-c3-cy 63.63 109.62 SOURCE3 5 2.0747 +c3-c3-f 66.22 109.41 SOURCE3 18 1.1878 +c3-c3-h1 46.36 110.07 SOURCE3 457 1.1542 +c3-c3-h2 46.02 111.59 SOURCE3 8 1.1217 +c3-c3-hc 46.37 110.05 SOURCE3 2092 0.6991 +c3-c3-hx 46.02 111.74 SOURCE3 15 1.2365 +c3-c3-i 58.48 110.96 SOURCE3 2 0.0000 +c3-c3-n1 66.64 108.86 SOURCE4 9 0.8093 +c3-c3-n2 66.40 109.16 SOURCE3 8 1.4079 +c3-c3-n3 66.18 110.38 SOURCE3 69 2.9054 +c3-c3-n4 64.45 114.32 SOURCE4 567 2.4412 +c3-c3-n 65.85 112.13 SOURCE3 31 2.0700 +c3-c3-na 65.73 112.81 SOURCE4 595 1.5050 +c3-c3-nh 66.39 110.45 SOURCE4 1514 1.3881 +c3-c3-no 65.21 109.27 SOURCE4 25 1.1817 +c3-c3-o 68.59 112.97 SOURCE4 14 1.0277 +c3-c3-oh 67.72 109.43 SOURCE3 48 1.5023 +c3-c3-os 67.78 108.42 SOURCE3 122 1.6759 +c3-c3-p3 76.46 113.19 SOURCE4 15 0.2974 +c3-c3-p5 77.70 112.32 SOURCE4 106 1.1753 +c3-c3-s4 62.16 110.07 SOURCE4 38 0.8510 +c3-c3-s6 62.98 110.00 SOURCE4 152 1.4278 +c3-c3-sh 60.98 113.02 SOURCE4 80 1.3442 +c3-c3-ss 61.10 112.69 SOURCE3 24 2.1842 +c3-c3-sy 62.81 109.91 SOURCE4 22 0.9248 +ca-c3-ca 63.66 112.26 SOURCE4 385 1.7047 +ca-c3-cc 63.92 112.38 CORR 69 +ca-c3-cd 63.92 112.38 CORR 69 +ca-c3-ce 63.81 112.33 SOURCE4 51 1.1929 +ca-c3-cl 57.85 111.31 SOURCE4 16 0.8077 +ca-c3-cx 63.69 112.10 SOURCE4 5 2.1117 +ca-c3-f 66.14 111.76 SOURCE4 449 0.3492 +ca-c3-h1 46.78 110.95 SOURCE3 12 1.1170 +ca-c3-h2 47.03 109.66 SOURCE4 29 1.2184 +ca-c3-hc 46.96 110.15 SOURCE3 47 1.2602 +ca-c3-hx 46.69 111.44 SOURCE4 33 0.4691 +ca-c3-n2 65.92 112.49 SOURCE4 22 1.1043 +ca-c3-n3 66.18 112.13 SOURCE4 387 1.2309 +ca-c3-n4 64.87 114.54 SOURCE4 22 2.3986 +ca-c3-n 66.29 112.43 SOURCE4 201 1.5133 +ca-c3-na 66.27 112.81 SOURCE4 104 1.5807 +ca-c3-nc 68.20 106.51 SOURCE3 1 0.0000 +ca-c3-nd 68.20 106.51 SOURCE3 1 same_as_ca-c3-nc +ca-c3-nh 66.64 111.41 SOURCE4 147 1.0074 +ca-c3-oh 67.94 110.55 SOURCE4 348 1.2310 +ca-c3-os 68.19 108.89 SOURCE4 411 1.0102 +ca-c3-p5 77.64 113.41 SOURCE4 19 1.4444 +ca-c3-s6 62.87 111.36 SOURCE4 15 1.4775 +ca-c3-ss 61.90 110.66 SOURCE4 78 1.4797 +ca-c3-sx 62.16 110.80 SOURCE4 16 0.5396 +c -c3-c1 64.56 112.64 SOURCE4 11 1.0678 +c -c3-c2 64.14 111.32 SOURCE4 92 1.8522 +c -c3-c3 63.79 110.53 SOURCE3 62 1.9636 +c -c3-c 64.06 111.61 SOURCE4 151 2.1872 +c -c3-ca 64.13 110.99 SOURCE4 481 1.7257 +c -c3-cc 63.89 112.89 CORR 104 +cc-c3-cc 64.61 111.05 CORR 19 +cc-c3-cd 67.30 102.35 SOURCE3 1 0.0000 +cc-c3-cx 63.85 112.55 SOURCE4 5 1.4317 +c -c3-cd 63.89 112.89 CORR 104 +c -c3-ce 64.02 111.98 SOURCE4 16 2.1388 +cc-c3-f 66.70 111.22 CORR 69 +cc-c3-h1 47.03 111.62 SOURCE3 20 1.0215 +cc-c3-hc 47.20 110.86 SOURCE3 85 1.0276 +cc-c3-hx 47.17 111.02 SOURCE4 9 0.7503 +c -c3-cl 57.94 111.16 SOURCE4 41 1.2257 +cc-c3-n2 66.85 110.47 SOURCE4 11 0.5153 +cc-c3-n3 66.79 111.17 CORR 111 +cc-c3-n4 64.88 115.58 SOURCE4 6 1.1723 +cc-c3-n 66.84 111.71 CORR 32 +cc-c3-na 66.43 113.39 SOURCE4 8 0.8010 +cc-c3-nc 68.37 107.04 SOURCE3 2 0.0000 +cc-c3-nh 66.68 112.38 CORR 21 +cc-c3-oh 68.13 111.10 CORR 116 +cc-c3-os 68.51 109.01 CORR 91 +cc-c3-p5 76.89 116.23 SOURCE4 6 0.7766 +cc-c3-sh 61.11 114.02 SOURCE3 1 same_as_cd-c3-sh +cc-c3-ss 61.95 111.06 CORR 43 +c -c3-cx 64.08 111.09 SOURCE4 9 1.2357 +cd-c3-cd 64.61 111.05 CORR 19 +cd-c3-f 66.70 111.22 CORR 69 +cd-c3-h1 47.03 111.62 SOURCE3 20 1.0215 +cd-c3-hc 47.20 110.86 SOURCE3 85 1.0276 +cd-c3-n3 66.79 111.17 CORR 111 +cd-c3-n 66.84 111.71 CORR 32 +cd-c3-nd 68.37 107.04 SOURCE3 2 same_as_cc-c3-nc +cd-c3-nh 66.68 112.38 CORR 21 +cd-c3-oh 68.13 111.10 CORR 116 +cd-c3-os 68.51 109.01 CORR 91 +cd-c3-sh 61.11 114.02 SOURCE3 1 0.0000 +cd-c3-ss 61.95 111.06 CORR 43 +ce-c3-ce 64.24 111.44 SOURCE4 18 0.3695 +ce-c3-cy 66.33 102.85 CORR 55 +ce-c3-h1 47.30 109.59 CORR 119 +ce-c3-hc 47.00 110.98 SOURCE3 27 0.1559 +ce-c3-n3 66.45 111.83 CORR 28 +ce-c3-n 67.09 110.41 SOURCE4 6 1.1405 +ce-c3-oh 68.00 111.05 SOURCE4 17 1.5159 +ce-c3-os 68.64 108.10 SOURCE4 16 1.9583 +ce-c3-ss 61.87 111.10 SOURCE4 7 2.0156 +c -c3-f 66.82 109.98 SOURCE4 38 0.9895 +cf-c3-cy 66.33 102.85 CORR 55 +cf-c3-h1 47.30 109.59 CORR 119 +cf-c3-hc 47.00 110.98 SOURCE3 27 same_as_ce-c3-hc +cf-c3-n3 66.45 111.83 CORR 28 +c -c3-h1 47.63 107.66 SOURCE3 66 1.4015 +c -c3-h2 47.16 109.69 SOURCE4 38 1.0614 +c -c3-hc 47.20 109.68 SOURCE3 614 0.6426 +c -c3-hx 47.23 109.54 SOURCE4 47 0.6627 +cl-c3-cl 54.23 111.03 SOURCE2 6 1.1324 +cl-c3-f 59.15 109.02 SOURCE4 15 0.3609 +cl-c3-h1 40.66 105.93 SOURCE3 19 1.1883 +cl-c3-h2 40.44 107.14 SOURCE4 50 0.5973 +cl-c3-hc 40.33 107.65 SOURCE2 2 2.2500 +cl-c3-os 60.38 111.40 SOURCE4 8 0.8275 +cl-c3-ss 57.60 112.94 SOURCE4 10 1.4625 +c -c3-n2 66.92 109.55 SOURCE4 55 1.4579 +c -c3-n3 66.59 111.14 SOURCE4 629 1.6673 +c -c3-n4 65.07 114.21 SOURCE4 27 1.5388 +c -c3-n 66.67 111.56 SOURCE3 28 1.7981 +c -c3-na 66.81 111.37 SOURCE4 31 1.6229 +c -c3-nh 67.36 109.43 SOURCE4 42 1.7022 +c -c3-oh 68.65 108.70 SOURCE4 299 1.3415 +c -c3-os 68.03 109.82 SOURCE3 10 2.0612 +c -c3-p5 78.76 110.41 SOURCE4 15 2.2683 +c -c3-s6 63.26 110.22 SOURCE4 5 2.0076 +c -c3-sh 62.46 108.82 SOURCE4 12 0.8354 +c -c3-ss 61.70 111.58 SOURCE3 5 1.9506 +cx-c3-cx 63.53 112.58 SOURCE4 7 1.2211 +cx-c3-h1 47.04 109.64 SOURCE4 175 0.8822 +cx-c3-hc 46.92 110.20 SOURCE4 356 0.8798 +cx-c3-hx 46.38 112.81 SOURCE4 12 0.0977 +cx-c3-n3 65.83 113.22 SOURCE4 33 1.3978 +cx-c3-n4 68.88 101.51 SOURCE4 12 0.0760 +cx-c3-n 66.22 112.59 SOURCE4 22 0.8034 +cx-c3-oh 68.10 109.97 SOURCE4 25 1.3176 +cx-c3-os 68.40 108.16 SOURCE4 26 1.0162 +cy-c3-h1 47.00 107.88 SOURCE4 162 0.9624 +cy-c3-hc 46.51 110.17 SOURCE3 16 0.5693 +cy-c3-n3 65.63 112.72 SOURCE4 7 1.0639 +cy-c3-oh 67.22 111.56 SOURCE4 138 0.5051 +cy-c3-os 68.45 106.79 SOURCE4 5 1.0955 +f -c3-f 71.26 107.16 SOURCE2 10 1.1324 +f -c3-h1 51.57 107.85 SOURCE3 14 0.9537 +f -c3-h2 51.36 108.41 SOURCE3 6 0.5081 +f -c3-h3 51.05 110.01 SOURCE4 19 0.6811 +f -c3-hc 51.33 108.92 SOURCE2 5 3.0534 +f -c3-n2 69.23 110.40 SOURCE2 3 2.6470 +f -c3-os 70.66 110.61 SOURCE4 45 1.1755 +f -c3-p5 80.63 107.25 SOURCE4 11 1.1735 +f -c3-s6 64.18 109.67 SOURCE4 24 0.4116 +f -c3-ss 62.13 111.89 SOURCE4 11 0.9479 +h1-c3-h1 39.18 109.55 SOURCE3 1888 1.1205 +h1-c3-n1 49.99 107.31 HF/6-31G* 1 +h1-c3-n2 49.26 109.61 SOURCE3 63 1.0452 +h1-c3-n3 49.39 109.92 SOURCE3 313 1.1810 +h1-c3-n 49.82 109.32 SOURCE3 91 1.0325 +h1-c3-na 49.90 109.45 SOURCE3 53 0.9555 +h1-c3-nc 50.11 108.57 SOURCE3 6 0.0764 +h1-c3-nd 50.11 108.57 SOURCE3 6 same_as_h1-c3-nc +h1-c3-nh 49.73 109.96 SOURCE3 70 0.7000 +h1-c3-no 48.66 105.15 SOURCE4 16 0.4950 +h1-c3-o 52.53 117.19 SOURCE3 6 0.0003 +h1-c3-oh 50.97 109.88 SOURCE3 63 1.3172 +h1-c3-os 50.84 108.82 SOURCE3 541 0.8042 +h1-c3-p5 54.25 107.99 SOURCE4 72 1.1862 +h1-c3-s4 42.89 108.66 SOURCE3 201 0.3834 +h1-c3-s 41.18 112.60 SOURCE3 6 0.0026 +h1-c3-s6 43.86 108.11 SOURCE3 160 0.5518 +h1-c3-sh 42.40 109.21 SOURCE3 22 1.2028 +h1-c3-ss 42.40 109.34 SOURCE3 356 0.6573 +h1-c3-sx 42.83 108.69 SOURCE3 90 0.2749 +h1-c3-sy 43.65 108.09 SOURCE3 93 0.2556 +h2-c3-h2 39.00 109.19 SOURCE3 29 3.1352 +h2-c3-i 38.69 104.99 SOURCE3 2 0.0000 +h2-c3-n2 49.08 110.22 SOURCE3 6 0.2133 +h2-c3-n3 49.37 109.80 SOURCE4 189 1.2893 +h2-c3-n 50.22 107.38 SOURCE4 258 1.3140 +h2-c3-na 50.27 107.66 SOURCE3 6 1.4096 +h2-c3-nc 49.85 109.47 SOURCE3 10 0.3133 +h2-c3-nd 49.85 109.47 SOURCE3 10 same_as_h2-c3-nc +h2-c3-nh 49.60 110.33 SOURCE4 102 1.0596 +h2-c3-no 47.83 108.69 SOURCE3 4 0.0000 +h2-c3-o 54.38 108.97 SOURCE3 4 0.0000 +h2-c3-oh 51.29 108.30 SOURCE3 6 0.5715 +h2-c3-os 50.84 108.58 SOURCE3 44 1.2773 +h2-c3-s4 42.93 108.58 SOURCE3 8 0.2408 +h2-c3-s 42.32 106.75 SOURCE3 4 0.0000 +h2-c3-s6 44.20 106.54 SOURCE4 27 0.9934 +h2-c3-sh 42.68 107.87 SOURCE3 6 0.4376 +h2-c3-ss 42.34 109.75 SOURCE3 10 0.3442 +h3-c3-n3 49.73 108.39 SOURCE4 12 1.7932 +h3-c3-nc 49.91 109.37 SOURCE3 1 0.0000 +h3-c3-nd 49.91 109.37 SOURCE3 1 same_as_h3-c3-nc +h3-c3-nh 49.53 110.78 SOURCE4 5 1.5993 +h3-c3-os 50.09 112.03 SOURCE4 17 1.0957 +h3-c3-ss 42.42 109.27 SOURCE4 8 0.8367 +hc-c3-hc 39.43 108.35 SOURCE3 2380 0.9006 +hc-c3-i 38.62 104.99 SOURCE3 1 +hc-c3-n2 49.29 109.50 SOURCE3 1 +hc-c3-n3 49.42 109.80 SOURCE2 5 2.0070 +hc-c3-n4 49.01 107.90 SOURCE3 1 +hc-c3-n 49.78 109.50 SOURCE3 1 +hc-c3-na 49.90 109.50 SOURCE3 1 +hc-c3-nh 49.38 111.54 SOURCE3 1 +hc-c3-no 48.19 107.20 SOURCE2 1 0.0000 +hc-c3-oh 51.07 109.50 SOURCE3 1 +hc-c3-os 50.87 108.70 SOURCE2 13 2.3739 +hc-c3-p2 52.37 110.18 SOURCE3 25 0.4057 +hc-c3-p3 52.73 110.14 SOURCE3 325 0.5126 +hc-c3-p4 53.21 109.59 SOURCE3 87 0.3196 +hc-c3-p5 53.84 109.64 SOURCE3 69 0.8112 +hc-c3-px 53.46 109.74 SOURCE3 84 0.3474 +hc-c3-py 53.86 109.54 SOURCE3 39 0.1999 +hc-c3-s4 43.12 107.50 SOURCE2 1 0.0000 +hc-c3-s6 43.84 108.20 SOURCE3 1 +hc-c3-sh 42.66 107.87 SOURCE2 3 2.0981 +hc-c3-ss 42.51 108.76 SOURCE2 3 1.6891 +hx-c3-hx 39.04 110.74 SOURCE3 137 0.5531 +hx-c3-n4 49.02 107.91 SOURCE3 148 0.5899 +i -c3-i 61.98 113.12 SOURCE3 1 0.0000 +n1-c3-n1 71.09 105.07 HF/6-31G* 1 +n2-c3-n2 69.89 107.70 SOURCE3 1 0.0000 +n2-c3-nh 69.26 111.06 SOURCE4 5 0.7868 +n2-c3-oh 70.15 111.82 SOURCE4 10 0.3451 +n2-c3-os 70.04 111.23 SOURCE4 6 1.0463 +n3-c3-n3 69.61 109.59 SOURCE4 27 1.8125 +n3-c3-nc 68.79 113.29 SOURCE3 1 0.0000 +n3-c3-nd 68.79 113.29 SOURCE3 1 same_as_n3-c3-nc +n3-c3-nh 69.74 110.08 SOURCE4 21 1.0686 +n3-c3-oh 70.71 110.63 SOURCE4 20 1.0177 +n3-c3-os 71.15 108.33 SOURCE4 17 1.9545 +n3-c3-p5 81.55 109.51 SOURCE4 10 1.5002 +n3-c3-ss 64.75 107.73 SOURCE4 18 1.7621 +n4-c3-n4 67.13 113.32 SOURCE3 1 0.0000 +na-c3-na 69.06 113.49 SOURCE3 1 0.0000 +na-c3-os 71.27 109.06 SOURCE4 170 0.5450 +nc-c3-nc 69.96 110.61 SOURCE3 1 0.0000 +nc-c3-nh 69.34 112.43 SOURCE3 1 0.0000 +nc-c3-os 69.28 115.41 SOURCE3 3 1.0288 +nd-c3-nd 69.96 110.61 SOURCE3 1 same_as_nc-c3-nc +nd-c3-nh 69.34 112.43 SOURCE3 1 same_as_nc-c3-nh +nd-c3-os 69.28 115.41 SOURCE3 3 same_as_nc-c3-os +nh-c3-nh 71.41 105.87 SOURCE3 1 0.0000 +nh-c3-oh 70.47 112.36 SOURCE4 12 0.7775 +nh-c3-os 71.26 108.93 SOURCE4 17 1.3775 +nh-c3-p5 80.62 112.50 SOURCE4 5 1.7371 +nh-c3-ss 64.53 108.88 SOURCE4 8 2.1521 +n -c3-n2 68.82 112.34 SOURCE4 5 1.1443 +n -c3-n3 69.39 111.03 SOURCE4 15 1.8216 +n -c3-n 68.78 113.81 SOURCE3 1 0.0000 +n -c3-nh 70.54 108.34 SOURCE4 11 2.1727 +n -c3-oh 70.36 112.54 SOURCE4 31 1.1295 +no-c3-no 68.37 104.47 SOURCE4 5 0.9726 +n -c3-os 71.14 109.16 SOURCE4 153 0.8778 +n -c3-p5 81.48 110.05 SOURCE4 5 1.2965 +oh-c3-oh 72.71 109.23 SOURCE4 8 1.4978 +oh-c3-os 72.38 109.21 SOURCE4 85 1.1964 +oh-c3-p5 82.83 108.86 SOURCE4 33 1.2025 +oh-c3-sh 63.30 115.46 SOURCE3 1 0.0000 +o -c3-o 74.43 122.30 SOURCE3 1 0.0000 +os-c3-os 71.72 110.24 SOURCE3 17 2.1340 +os-c3-p5 82.86 108.36 SOURCE4 22 2.1937 +os-c3-ss 65.36 107.98 SOURCE4 20 1.7464 +p2-c3-p2 98.16 110.48 SOURCE3 1 0.0000 +p3-c3-p3 98.88 110.16 SOURCE3 1 0.0000 +p5-c3-p5 100.59 110.13 SOURCE4 33 2.4116 +p5-c3-ss 78.88 111.30 SOURCE4 5 2.0560 +s4-c3-s4 62.40 112.29 SOURCE3 2 1.2724 +s4-c3-s6 62.62 113.52 SOURCE3 1 +s6-c3-s6 63.71 111.75 SOURCE3 1 0.0000 +sh-c3-sh 60.82 116.26 SOURCE3 1 0.0000 +sh-c3-ss 62.33 110.73 SOURCE3 1 +s -c3-s 58.31 123.35 SOURCE3 1 0.0000 +ss-c3-ss 62.40 110.57 SOURCE4 15 1.4311 +br-ca-br 67.31 117.60 SOURCE3 1 +br-ca-ca 63.48 118.13 SOURCE3 8 0.6041 +c1-ca-c1 64.70 120.00 SOURCE3 1 +c1-ca-ca 65.86 120.00 SOURCE3 1 +c2-ca-c2 62.95 120.00 SOURCE3 1 +c2-ca-ca 64.69 120.60 SOURCE3 1 +c3-ca-c2 62.24 120.00 SOURCE3 1 +c3-ca-c3 62.41 116.80 SOURCE3 1 +c3-ca-ca 63.84 120.63 SOURCE3 60 0.7175 +c3-ca-cp 63.64 120.63 CORR 120 +c3-ca-cq 63.64 120.63 CORR 120 +c3-ca-na 66.59 118.78 SOURCE4 59 1.1184 +c3-ca-nb 67.33 116.66 SOURCE4 408 0.9380 +ca-ca-ca 67.18 119.97 SOURCE3 1969 0.3480 +ca-ca-cc 65.99 120.10 SOURCE3 103 0.3451 +ca-ca-cd 65.99 120.10 SOURCE3 103 0.3451 +ca-ca-ce 64.88 120.66 SOURCE3 14 0.1564 +ca-ca-cf 64.88 120.66 SOURCE3 14 same_as_ca-ca-ce +ca-ca-cg 65.90 120.05 SOURCE3 6 0.2397 +ca-ca-ch 65.90 120.05 SOURCE3 6 same_as_ca-ca-cg +ca-ca-cl 58.52 119.40 SOURCE4 2459 0.5283 +ca-ca-cp 67.16 119.07 CORR 28 +ca-ca-cq 67.16 119.07 CORR 28 +ca-ca-cx 64.48 120.83 SOURCE4 71 1.3062 +ca-ca-cy 63.77 120.86 SOURCE4 17 2.0287 +ca-ca-f 67.51 118.95 SOURCE4 967 0.3369 +ca-ca-h4 48.24 121.09 SOURCE3 57 1.4696 +ca-ca-ha 48.46 120.01 SOURCE3 2980 0.2511 +ca-ca-i 58.59 118.47 SOURCE3 10 0.6181 +ca-ca-n1 68.92 118.50 HF/6-31G* 1 +ca-ca-n2 70.95 119.57 SOURCE3 1 +ca-ca-n4 67.28 118.41 SOURCE3 6 0.1691 +ca-ca-n 67.97 119.89 SOURCE3 18 0.2095 +ca-ca-na 70.21 118.34 SOURCE3 54 3.6168 +ca-ca-nb 69.16 122.63 SOURCE3 83 1.1249 +ca-ca-nc 70.14 119.72 SOURCE3 22 3.3994 +ca-ca-nd 70.14 119.72 SOURCE3 22 3.3994 +ca-ca-ne 67.74 119.88 SOURCE3 24 0.3637 +ca-ca-nf 67.74 119.88 SOURCE3 24 0.3637 +ca-ca-nh 69.34 120.13 SOURCE3 193 0.6341 +ca-ca-no 66.88 119.54 SOURCE3 10 1.3187 +ca-ca-o 71.85 123.29 SOURCE4 11 1.2526 +ca-ca-oh 69.85 119.94 SOURCE3 14 0.1627 +ca-ca-os 69.79 119.20 SOURCE3 52 0.5240 +ca-ca-p2 77.87 114.36 SOURCE3 1 +ca-ca-p3 76.34 120.73 SOURCE3 6 0.1273 +ca-ca-p4 77.11 120.30 SOURCE3 1 +ca-ca-p5 77.50 120.28 SOURCE4 5 0.0177 +ca-ca-pe 76.26 120.45 SOURCE3 20 0.2719 +ca-ca-pf 76.26 120.45 SOURCE3 20 0.2719 +ca-ca-px 76.37 120.53 SOURCE3 10 0.4509 +ca-ca-py 77.43 119.98 SOURCE3 6 0.0670 +ca-ca-s4 61.72 119.15 SOURCE3 1 +ca-ca-s6 62.18 120.54 SOURCE4 36 1.2154 +ca-ca-s 62.22 122.55 SOURCE3 4 0.0000 +ca-ca-sh 61.32 121.78 SOURCE4 17 1.2849 +ca-ca-ss 62.03 119.93 SOURCE3 16 0.3901 +ca-ca-sx 60.68 119.18 SOURCE3 6 0.0434 +ca-ca-sy 61.64 119.89 SOURCE3 24 1.8813 +c -ca-c3 62.61 118.06 SOURCE3 1 +c -ca-c 62.65 120.00 SOURCE3 1 +c -ca-ca 64.64 120.14 SOURCE3 40 0.4788 +cc-ca-cp 64.63 124.30 SOURCE4 10 0.6423 +cc-ca-nb 69.19 118.02 CORR 64 +cd-ca-nb 69.19 118.02 CORR 64 +ce-ca-na 67.44 119.85 SOURCE4 9 0.7001 +ce-ca-nb 68.24 117.59 CORR 44 +cf-ca-nb 68.24 117.59 CORR 44 +cg-ca-cp 65.26 121.53 SOURCE4 12 0.1831 +c -ca-ha 46.51 115.90 SOURCE3 1 +cl-ca-cl 54.17 118.72 SOURCE3 1 +cl-ca-cp 58.19 120.31 SOURCE4 18 0.5607 +cl-ca-nb 61.21 116.15 SOURCE4 50 0.6047 +c -ca-nb 67.71 117.94 SOURCE4 91 1.0536 +c -ca-nc 64.40 130.80 SOURCE3 1 +c -ca-nd 64.40 130.80 SOURCE3 1 same_as_c-ca-nc +cp-ca-f 67.10 119.39 SOURCE4 16 0.1724 +cp-ca-h4 48.15 120.03 SOURCE4 27 0.4431 +cp-ca-ha 47.94 121.08 CORR 24 +cp-ca-na 72.91 108.79 SOURCE4 165 0.5166 +cp-ca-nb 68.56 123.72 SOURCE4 50 0.8176 +cp-ca-nh 68.66 121.52 SOURCE4 11 0.5438 +cp-ca-oh 69.26 120.96 SOURCE4 12 1.1400 +cp-ca-ss 63.87 112.75 SOURCE4 8 0.6216 +cp-ca-sy 63.91 111.18 CORR 4 +cq-ca-ha 47.94 121.08 CORR 24 +cq-ca-sy 63.91 111.18 CORR 4 +f -ca-f 68.05 117.50 SOURCE3 1 +f -ca-nb 71.69 114.58 SOURCE4 19 0.2987 +h4-ca-n 49.48 116.02 SOURCE3 1 +h4-ca-na 51.88 114.65 SOURCE3 5 1.5484 +h4-ca-nb 51.82 115.94 SOURCE3 52 0.7370 +h4-ca-nc 51.46 118.36 SOURCE3 1 +h4-ca-nd 51.46 118.36 SOURCE3 1 same_as_h4-ca-nc +h4-ca-os 52.30 111.15 SOURCE3 1 +h4-ca-ss 42.40 116.19 SOURCE3 1 +h5-ca-nb 51.76 116.35 SOURCE3 30 0.5545 +h5-ca-nc 50.70 122.11 SOURCE3 1 +h5-ca-nd 50.70 122.11 SOURCE3 1 same_as_h5-ca-nc +ha-ca-n2 52.97 116.00 SOURCE2 1 0.0000 +ha-ca-p2 50.08 122.56 SOURCE3 1 +i -ca-i 62.29 119.28 SOURCE3 1 +n1-ca-n1 70.73 117.03 HF/6-31G* 1 +n2-ca-n2 75.05 120.00 SOURCE3 1 +n2-ca-na 73.80 119.60 SOURCE3 1 +n4-ca-n4 67.65 116.82 SOURCE3 1 +na-ca-na 76.48 107.65 SOURCE4 5 0.8751 +na-ca-nb 70.60 127.07 SOURCE4 237 1.9392 +na-ca-nh 72.48 118.62 SOURCE4 29 0.9759 +nb-ca-nb 70.78 127.19 SOURCE4 585 1.1793 +nb-ca-nc 71.12 126.53 CORR 22 +nb-ca-nd 71.12 126.53 CORR 22 +nb-ca-nh 73.20 116.95 SOURCE4 765 0.8040 +nb-ca-oh 73.57 117.30 SOURCE4 64 0.9290 +nb-ca-os 72.54 119.66 SOURCE4 76 0.6493 +nb-ca-sh 64.31 117.59 SOURCE4 15 1.4616 +nb-ca-ss 64.10 119.30 SOURCE4 41 1.3420 +nc-ca-nc 70.67 128.74 SOURCE3 1 +nc-ca-nh 72.77 118.86 SOURCE3 1 +nd-ca-nd 70.67 128.74 SOURCE3 1 same_as_nc-ca-nc +nd-ca-nh 72.77 118.86 SOURCE3 1 same_as_nc-ca-nh +nh-ca-nh 71.40 120.98 SOURCE3 1 +n -ca-nc 69.66 123.86 SOURCE3 1 +n -ca-nd 69.66 123.86 SOURCE3 1 same_as_n-ca-nc +n -ca-nh 71.29 116.16 SOURCE3 1 +no-ca-no 67.42 117.14 SOURCE3 1 +oh-ca-oh 72.63 120.00 SOURCE3 1 +o -ca-o 78.21 126.82 SOURCE3 1 +os-ca-os 74.01 113.73 SOURCE3 1 +p2-ca-p2 94.48 121.20 SOURCE3 1 +p3-ca-p3 95.21 121.46 SOURCE3 1 +p5-ca-p5 97.33 120.00 SOURCE3 1 +s4-ca-s4 64.96 105.81 SOURCE3 1 +s6-ca-s6 66.03 105.81 SOURCE3 1 +sh-ca-sh 61.27 120.24 SOURCE3 1 +s -ca-s 61.42 125.14 SOURCE3 1 +ss-ca-ss 62.91 115.15 SOURCE3 1 +br-c -br 66.91 113.10 SOURCE3 1 +br-c -c3 63.34 110.74 SOURCE3 1 0.0000 +br-c -o 63.19 121.46 SOURCE3 5 1.6264 +c1-c -c1 65.09 115.32 SOURCE3 1 +c1-c -o 69.92 122.34 SOURCE3 1 +c2-c -c2 67.17 116.78 SOURCE3 1 +c2-c -ha 48.65 115.95 SOURCE3 1 +c2-c -o 72.77 119.12 SOURCE3 2 0.0000 +c2-c -s 64.67 119.16 SOURCE3 2 0.0000 +c3-c -c3 62.82 116.05 SOURCE3 11 1.0986 +c3-c -ca 62.59 118.54 SOURCE4 240 1.3614 +c3-c -cc 63.38 117.47 CORR 46 +c3-c -cd 63.38 117.47 CORR 46 +c3-c -ce 63.44 116.37 CORR 233 +c3-c -cf 63.44 116.37 CORR 233 +c3-c -cg 64.26 115.00 SOURCE2 1 0.0000 +c3-c -ch 64.26 115.00 SOURCE2 1 same_as_c3-c-cg +c3-c -cl 58.18 111.99 SOURCE3 2 0.0125 +c3-c -f 66.93 110.70 SOURCE2 1 0.0000 +c3-c -h4 46.11 114.40 SOURCE4 57 0.4032 +c3-c -ha 46.01 115.22 SOURCE3 15 0.3181 +c3-c -i 56.87 112.94 SOURCE3 1 0.0000 +c3-c -n2 66.62 114.53 SOURCE3 1 +c3-c -n4 64.61 112.26 SOURCE3 2 0.0000 +c3-c -n 67.86 115.15 SOURCE3 153 2.7443 +c3-c -ne 68.03 111.56 CORR 12 +c3-c -nf 68.03 111.56 CORR 12 +c3-c -o 68.03 123.11 SOURCE3 267 3.0977 +c3-c -oh 69.84 112.20 SOURCE3 14 1.8324 +c3-c -os 69.26 111.96 SOURCE3 15 2.3072 +c3-c -p3 74.55 116.42 SOURCE3 3 0.1291 +c3-c -p5 73.81 118.90 SOURCE3 1 +c3-c -pe 74.19 114.85 SOURCE3 1 0.0000 +c3-c -pf 74.19 114.85 SOURCE3 1 same_as_c3-c-pe +c3-c -px 74.17 115.60 SOURCE3 1 0.0000 +c3-c -py 74.48 118.16 SOURCE3 3 1.0735 +c3-c -s4 59.64 114.79 SOURCE3 1 +c3-c -s6 59.65 114.72 SOURCE3 1 +c3-c -s 62.03 123.73 SOURCE3 9 1.4528 +c3-c -sh 61.97 114.21 SOURCE3 3 2.3916 +c3-c -ss 62.41 114.32 SOURCE3 5 2.7478 +c3-c -sx 59.48 113.97 SOURCE3 3 0.0610 +c3-c -sy 59.89 114.28 SOURCE3 3 0.7341 +ca-c -ca 63.03 118.58 SOURCE4 144 2.1146 +ca-c -cc 64.24 116.07 CORR 257 +ca-c -cd 64.24 116.07 CORR 257 +ca-c -ce 63.21 118.92 CORR 36 +ca-c -cf 63.21 118.92 CORR 36 +ca-c -h4 46.52 115.14 SOURCE4 30 0.7320 +ca-c -ha 46.80 114.12 SOURCE3 1 0.0000 +ca-c -n 68.47 115.14 SOURCE4 571 1.4648 +ca-c -ne 67.74 114.39 SOURCE4 5 0.2958 +ca-c -o 68.67 123.44 SOURCE3 18 2.5574 +ca-c -oh 70.11 113.44 SOURCE4 222 0.8421 +ca-c -os 68.78 115.54 SOURCE3 5 2.6708 +ca-c -s 62.52 123.04 SOURCE4 12 0.7935 +ca-c -sh 61.05 118.63 SOURCE3 1 0.0000 +ca-c -ss 62.45 115.13 SOURCE4 12 1.0069 +br-cc-c 63.98 115.68 SOURCE4 8 0.4970 +br-cc-cc 61.82 124.89 SOURCE4 8 1.9479 +br-cc-cd 62.26 124.56 SOURCE4 32 2.4696 +br-cc-na 64.60 121.42 SOURCE4 6 0.5507 +c2-cc-c3 63.27 126.11 SOURCE3 2 0.0000 +c2-cc-ca 65.34 124.66 CORR 16 +c2-cc-cc 66.24 121.77 CORR 32 +c2-cc-cd 69.09 117.02 SOURCE3 2 0.0703 +c2-cc-ha 48.69 122.72 SOURCE3 2 0.0092 +c2-cc-n 67.74 126.90 SOURCE3 1 0.0000 +c2-cc-os 70.10 120.79 CORR 13 +c -c -c3 61.72 116.86 SOURCE3 5 0.1653 +c3-cc-ca 61.96 125.89 CORR 127 +c3-cc-cc 64.66 115.97 SOURCE3 4 3.0507 +c3-cc-cd 64.81 119.45 SOURCE3 35 8.2040 +c3-cc-cf 65.34 117.84 CORR 2 +c3-cc-ha 45.11 121.52 SOURCE3 32 3.2091 +c3-cc-n2 65.80 126.87 CORR 9 +c3-cc-n 66.33 119.11 CORR 68 +c3-cc-na 65.50 122.78 CORR 632 +c3-cc-nc 65.90 120.94 CORR 309 +c3-cc-nd 66.32 122.13 CORR 475 +c3-cc-os 67.54 116.88 CORR 203 +c3-cc-ss 61.21 121.66 CORR 171 +c -c -c 62.30 111.68 SOURCE3 2 6.1226 +c -c -ca 61.73 118.34 SOURCE4 26 1.0692 +ca-cc-cc 67.66 111.04 SOURCE3 9 7.9455 +ca-cc-cd 68.23 113.51 SOURCE3 26 7.4229 +ca-cc-ce 62.51 127.87 SOURCE4 11 1.7579 +ca-cc-h4 45.57 128.66 SOURCE3 10 3.1167 +ca-cc-ha 46.40 124.04 SOURCE3 34 3.6691 +ca-cc-n 68.46 117.67 CORR 18 +ca-cc-nc 67.69 120.67 CORR 162 +ca-cc-nd 67.92 123.02 CORR 188 +ca-cc-nh 67.46 122.45 SOURCE4 9 1.4092 +ca-cc-oh 69.61 117.71 CORR 21 +ca-cc-os 69.82 115.16 CORR 134 +ca-cc-ss 62.30 120.51 CORR 43 +c -cc-c2 65.60 120.92 CORR 22 +c -cc-c3 63.60 117.42 CORR 126 +c -cc-c 63.42 121.17 CORR 64 +c -c -cc 64.02 111.67 SOURCE3 4 5.5146 +c -cc-ca 63.55 122.95 SOURCE3 1 0.0000 +c -cc-cc 63.72 122.69 SOURCE3 2 0.0000 +cc-c -cc 64.80 116.04 CORR 56 +cc-cc-cc 67.88 110.70 SOURCE3 54 3.4091 +cc-cc-cd 68.16 114.19 SOURCE3 517 6.5960 +cc-cc-ce 62.78 127.20 CORR 42 +cc-cc-cf 65.88 122.59 CORR 39 +cc-cc-cg 63.63 126.15 CORR 27 +c -cc-cd 65.25 121.42 CORR 1708 +cc-c -cd 65.73 112.79 SOURCE3 1 0.0000 +c -cc-ce 63.20 122.73 CORR 10 +cc-c -ce 64.64 115.68 SOURCE4 6 1.2033 +cc-cc-f 66.35 119.41 SOURCE4 7 0.4917 +c -cc-cg 64.98 118.14 SOURCE4 7 0.7745 +cc-cc-h4 45.56 129.47 SOURCE3 171 2.2734 +cc-cc-ha 47.14 120.86 CORR 1751 +c -cc-cl 58.39 116.05 CORR 24 +cc-cc-n2 69.48 121.15 CORR 12 +cc-cc-n 67.95 119.89 SOURCE3 36 0.2095 +cc-cc-na 72.21 106.80 SOURCE3 33 0.6297 +cc-cc-nc 67.53 121.69 CORR 105 +cc-cc-nd 71.15 112.56 SOURCE3 141 4.2871 +cc-cc-nh 68.41 119.51 CORR 228 +cc-cc-oh 68.53 121.96 CORR 27 +cc-cc-os 69.34 117.23 CORR 211 +cc-cc-pd 80.79 115.36 SOURCE3 84 same_as_cd-cd-pc +cc-cc-ss 62.45 120.12 CORR 31 +cc-cc-sy 59.22 128.36 SOURCE4 8 0.9813 +c -c -cd 64.02 111.67 SOURCE3 4 5.5146 +cd-cc-cd 67.89 120.23 CORR 133 +cd-cc-ce 63.67 128.41 CORR 210 +cd-cc-cl 57.46 123.70 CORR 62 +cd-cc-f 67.42 121.08 SOURCE4 28 0.8788 +cd-cc-h4 47.19 129.11 SOURCE3 418 3.1355 +cd-cc-ha 48.35 122.89 SOURCE3 584 2.9334 +cd-cc-n 70.72 115.52 SOURCE3 52 1.3322 +cd-cc-na 72.91 109.42 SOURCE3 265 2.6051 +cd-cc-nc 72.01 111.75 CORR 1101 +cd-cc-nh 68.69 123.89 CORR 106 +cd-cc-no 65.78 128.95 SOURCE4 117 1.4740 +cd-cc-oh 69.56 123.89 CORR 106 +cd-cc-os 69.96 120.30 SOURCE3 64 5.4354 +cd-cc-ss 65.44 111.55 CORR 884 +cd-cc-sy 60.54 124.91 CORR 41 +ce-cc-na 66.32 124.22 CORR 48 +ce-cc-nc 67.01 121.29 CORR 37 +ce-cc-nd 67.80 121.51 CORR 37 +ce-cc-os 68.17 119.03 CORR 66 +ce-cc-ss 61.83 121.44 CORR 38 +c -cc-f 66.16 116.87 SOURCE4 16 0.5322 +cg-cc-na 67.51 122.35 SOURCE4 5 0.8112 +cg-cc-ss 62.33 120.70 SOURCE4 12 0.9090 +cc-c -h4 47.13 115.45 SOURCE4 5 0.8021 +c -cc-ha 46.99 117.02 SOURCE3 56 1.9713 +cl-cc-na 59.37 121.61 SOURCE4 12 0.3436 +cl-cc-nd 59.35 122.97 CORR 6 +cl-cc-ss 58.09 119.85 SOURCE4 11 1.0626 +c -cc-n2 68.54 120.89 CORR 2 +c -cc-n 68.11 116.32 CORR 21 +cc-c -n 70.19 111.86 SOURCE3 36 2.3407 +c -cc-nc 66.19 123.47 CORR 24 +cc-c -nd 67.92 116.21 CORR 33 +c -cc-nd 67.50 121.67 CORR 47 +c -cc-ne 67.11 119.88 SOURCE4 6 0.3139 +cc-c -o 68.91 125.71 SOURCE3 66 2.4784 +c -cc-oh 70.04 113.64 CORR 53 +cc-c -oh 71.00 113.10 CORR 85 +c -cc-os 67.83 119.39 CORR 78 +cc-c -os 70.50 112.30 SOURCE3 6 2.7842 +cc-c -s 61.67 127.94 SOURCE4 12 0.9342 +cc-c -ss 63.47 112.52 SOURCE4 10 0.6933 +cx-cc-nd 65.61 127.75 SOURCE4 12 1.7156 +cx-cc-os 67.94 118.08 SOURCE4 10 0.0955 +cd-c -cd 64.80 116.04 CORR 56 +cd-c -cx 63.88 117.46 SOURCE4 13 0.1625 +cd-c -n 70.19 111.86 SOURCE3 36 2.3407 +cd-c -nc 67.92 116.21 CORR 33 +cd-c -nd 68.65 113.75 SOURCE4 14 0.0860 +cd-c -o 68.91 125.71 SOURCE3 66 2.4784 +cd-c -oh 71.00 113.10 CORR 85 +cd-c -os 70.50 112.30 SOURCE3 6 2.7842 +ce-c -ce 64.34 115.80 CORR 74 +ce-c -cf 64.04 116.89 SOURCE4 11 1.6021 +ce-c -cx 63.95 116.25 SOURCE4 6 0.6351 +ce-c -h4 46.93 114.88 SOURCE4 19 0.3355 +ce-c -ha 46.93 115.22 SOURCE3 7 2.4188 +ce-c -n 68.80 115.27 CORR 32 +ce-c -o 69.27 122.92 SOURCE3 17 3.5085 +ce-c -oh 70.32 114.09 CORR 128 +ce-c -os 70.16 112.28 CORR 149 +ce-c -s 64.09 117.80 SOURCE3 1 0.0000 +ce-c -ss 63.94 110.39 SOURCE4 5 0.6050 +cf-c -cf 64.34 115.80 CORR 74 +cf-c -ha 46.93 115.22 SOURCE3 7 same_as_ce-c-ha +cf-c -n 68.80 115.27 CORR 32 +cf-c -o 69.27 122.92 SOURCE3 17 3.5085 +cf-c -oh 70.32 114.09 CORR 128 +cf-c -os 70.16 112.28 CORR 149 +cf-c -s 64.09 117.80 SOURCE3 1 same_as_ce-c-s +cg-c -cg 65.44 115.38 SOURCE3 1 0.0000 +cg-c -ha 47.80 113.90 SOURCE2 1 0.0000 +cg-c -o 70.21 122.31 SOURCE3 2 0.0000 +c -c -h4 44.62 116.36 SOURCE4 5 0.5586 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1 same_as_ha-ce-p2 +ha-cf-pf 51.44 119.33 SOURCE3 6 same_as_ha-ce-pe +ha-cf-px 51.66 117.90 SOURCE3 6 same_as_ha-ce-px +ha-cf-py 52.32 118.72 SOURCE3 3 same_as_ha-ce-py +ha-cf-sx 41.85 115.45 SOURCE3 3 same_as_ha-ce-sx +ha-cf-sy 42.34 114.86 SOURCE3 3 same_as_ha-ce-sy +n2-cf-nh 71.56 124.96 CORR 92 +nf-cf-nf 68.07 123.87 SOURCE3 1 same_as_ne-ce-ne +f -c -o 73.21 123.44 SOURCE3 1 +pf-cf-pf 92.40 129.79 SOURCE3 1 same_as_pe-ce-pe +py-cf-py 102.62 108.06 SOURCE3 1 same_as_py-ce-py +f -c -s 63.41 124.00 SOURCE2 1 0.0000 +sx-cf-sx 60.61 120.32 SOURCE3 1 same_as_sx-ce-sx +sy-cf-sy 61.21 119.97 SOURCE3 1 same_as_sy-ce-sy +c1-cg-ca 56.52 179.52 CORR 19 +c1-cg-cc 56.97 178.60 SOURCE4 6 0.3822 +c1-cg-ce 56.95 178.05 CORR 7 +c1-cg-cg 58.17 179.70 CORR 18 +c1-cg-ne 62.73 170.02 SOURCE3 4 1.1724 +c1-cg-pe 71.80 173.29 SOURCE3 11 4.9305 +ca-cg-ch 56.91 179.64 CORR 13 +ca-cg-n1 58.93 179.43 CORR 103 +c -cg-c1 56.19 179.14 SOURCE3 2 0.0000 +cc-cg-n1 59.43 178.54 CORR 50 +ce-cg-ch 57.39 177.94 CORR 17 +ce-cg-n1 59.39 177.97 CORR 67 +n1-cg-ne 64.98 174.44 CORR 17 +h4-c -o 54.28 120.93 SOURCE4 129 0.5769 +h5-c -n 52.39 112.19 SOURCE4 33 0.4220 +h5-c -o 53.89 123.26 SOURCE4 38 0.4806 +ha-c -ha 37.86 115.61 SOURCE3 4 0.0458 +ha-c -i 36.71 110.58 SOURCE3 1 0.0000 +ha-c -n 52.40 112.37 SOURCE3 4 0.6424 +ha-c -o 54.27 121.94 SOURCE3 51 2.3235 +ha-c -oh 53.97 111.82 SOURCE3 4 1.9375 +ha-c -os 53.24 110.34 SOURCE3 8 1.9344 +ha-c -s 44.27 119.56 SOURCE3 3 0.7586 +c1-ch-ca 56.52 179.52 CORR 19 +c1-ch-cf 56.95 178.05 CORR 7 +c1-ch-ch 58.17 179.70 CORR 18 +c1-ch-nf 62.73 170.02 SOURCE3 4 same_as_c1-cg-ne +c1-ch-pf 71.80 173.29 SOURCE3 11 same_as_c1-cg-pe +ca-ch-cg 56.91 179.64 CORR 13 +ca-ch-n1 58.93 179.43 CORR 103 +c -ch-c1 56.19 179.14 SOURCE3 2 same_as_c-cg-c1 +cd-ch-n1 59.43 178.54 CORR 50 +cf-ch-cg 57.39 177.94 CORR 17 +cf-ch-n1 59.39 177.97 CORR 67 +cg-ch-ch 58.68 179.67 SOURCE4 7 0.1439 +n1-ch-nf 64.98 174.44 CORR 17 +i -c -i 59.79 116.45 SOURCE3 1 0.0000 +i -c -o 55.51 122.02 SOURCE3 4 1.2961 +f -cl-f 0.00 87.50 SOURCE2 1 estimated_force_constant +n2-c -n2 71.83 110.31 SOURCE3 1 +n2-c -o 73.02 122.50 SOURCE3 1 +n4-c -n4 64.71 114.64 SOURCE3 1 0.0000 +n4-c -o 69.58 118.83 SOURCE3 4 3.8516 +nc-c -o 73.92 122.97 CORR 121 +nd-c -o 73.92 122.97 CORR 121 +ne-c -ne 73.21 110.31 CORR 2 +ne-c -o 72.96 125.91 CORR 42 +nf-c -nf 73.21 110.31 CORR 2 +nf-c -o 72.96 125.91 CORR 42 +n -c -n 74.80 113.38 SOURCE4 635 1.4358 +n -c -nc 72.35 117.05 CORR 77 +n -c -nd 72.35 117.05 CORR 77 +n -c -ne 74.43 110.37 SOURCE4 10 1.7492 +n -c -o 75.83 122.03 SOURCE3 221 2.3565 +n -c -oh 76.22 113.63 SOURCE4 5 1.1209 +no-c -no 66.54 109.28 SOURCE3 1 +no-c -o 67.95 125.36 SOURCE3 1 +n -c -os 76.68 109.28 SOURCE4 318 0.8749 +n -c -s 65.73 123.88 SOURCE3 5 1.2935 +n -c -sh 65.61 112.61 SOURCE4 8 1.2601 +n -c -ss 66.85 110.42 SOURCE4 59 1.5507 +oh-c -oh 78.91 110.56 SOURCE3 2 0.5498 +oh-c -s 66.64 123.44 SOURCE3 1 0.0000 +o -c -o 78.17 130.38 SOURCE4 429 1.0315 +o -c -oh 77.38 122.88 SOURCE3 33 2.1896 +o -c -os 75.93 123.33 SOURCE4 1708 1.0632 +o -c -p2 75.65 123.10 SOURCE3 1 +o -c -p3 77.08 120.79 SOURCE3 1 +o -c -p5 77.01 121.20 SOURCE4 8 1.2117 +o -c -pe 75.23 123.02 SOURCE3 3 0.1404 +o -c -pf 75.23 123.02 SOURCE3 3 same_as_o-c-pe +o -c -px 76.75 119.10 SOURCE3 1 0.0000 +o -c -py 77.45 121.71 SOURCE4 5 0.3133 +o -c -s4 61.24 121.15 SOURCE3 1 +o -c -s6 61.67 119.45 SOURCE3 1 +o -c -s 68.21 120.44 SOURCE3 2 0.0000 +o -c -sh 64.19 121.41 SOURCE3 4 1.4052 +os-c -os 76.45 111.38 SOURCE4 12 0.8309 +o -c -ss 64.62 122.29 SOURCE3 7 1.9240 +os-c -s 65.82 125.03 SOURCE4 18 0.9978 +os-c -ss 66.30 113.63 SOURCE4 5 0.7367 +o -c -sx 60.75 121.15 SOURCE3 5 3.6452 +o -c -sy 61.88 119.32 SOURCE3 5 2.4495 +p2-c -p2 94.44 113.75 SOURCE3 1 +p3-c -p3 93.55 118.04 SOURCE3 1 0.0000 +p3-c -py 107.54 90.08 SOURCE3 1 0.0000 +p5-c -p5 91.43 123.76 SOURCE3 1 +ca-cp-ca 67.11 118.33 CORR 526 +ca-cp-cp 64.09 121.13 CORR 991 +ca-cp-na 68.78 119.43 SOURCE4 21 0.6591 +ca-cp-nb 69.19 121.65 SOURCE4 63 0.6564 +cp-cp-cp 72.20 90.00 SOURCE3 4 0.0000 +cp-cp-cq 62.64 124.47 CORR 10 +cp-cp-nb 68.05 116.60 SOURCE4 88 1.1887 +pe-c -pe 93.89 113.77 SOURCE3 1 0.0000 +pf-c -pf 93.89 113.77 SOURCE3 1 same_as_pe-c-pe +nb-cp-nb 71.31 125.72 SOURCE4 5 0.6674 +py-c -py 92.13 123.80 SOURCE3 1 0.0000 +ca-cq-ca 67.11 118.33 CORR 526 +ca-cq-cq 64.09 121.13 CORR 991 +ca-cq-nb 69.19 121.65 SOURCE4 63 same as ca-cp-nb +cp-cq-cq 62.64 124.47 CORR 10 +cq-cq-cq 72.20 90.00 SOURCE3 4 0.0000 +cq-cq-nb 68.05 116.60 SOURCE4 88 same as cp-cp-nb +s4-c -s4 61.25 108.81 SOURCE3 1 +s6-c -s6 59.39 115.75 SOURCE3 1 +sh-c -sh 62.47 115.33 SOURCE3 1 0.0000 +s -c -s 65.01 120.40 SOURCE3 2 1.2766 +s -c -sh 62.29 122.76 SOURCE4 11 1.5734 +s -c -ss 61.88 125.90 SOURCE3 1 0.0000 +ss-c -ss 63.79 113.00 SOURCE3 1 0.0000 +sx-c -sx 60.77 108.80 SOURCE3 1 0.0000 +sy-c -sy 59.54 115.78 SOURCE3 1 0.0000 +c2-cu-cx 58.56 148.21 SOURCE4 6 1.8305 +c -cu-cu 94.97 62.60 SOURCE2 1 0.0000 +cu-cu-cx 100.97 50.80 SOURCE2 1 0.0000 +cu-cu-ha 46.11 147.73 SOURCE2 3 2.0950 +cv-cv-cy 73.28 94.17 SOURCE3 2 0.0000 +cv-cv-ha 47.30 133.70 SOURCE3 2 0.0000 +cx-cv-cx 84.66 63.90 SOURCE2 1 0.0000 +cy-cv-ha 42.89 132.14 SOURCE3 2 0.0000 +c1-cx-cx 63.10 120.66 SOURCE4 9 0.9067 +c2-cx-cx 62.33 120.54 SOURCE4 51 2.2377 +c2-cx-h1 46.63 115.78 SOURCE4 8 0.2332 +c2-cx-hc 46.77 115.10 SOURCE4 12 0.7463 +c2-cx-os 67.14 116.17 SOURCE4 14 1.2782 +c3-cx-c3 63.00 114.48 SOURCE4 46 1.9627 +c3-cx-cx 61.82 120.06 SOURCE4 448 2.1467 +c3-cx-h1 45.87 115.42 SOURCE4 89 1.1096 +c3-cx-hc 46.12 114.16 SOURCE4 85 1.1118 +c3-cx-n3 64.31 118.50 SOURCE4 17 2.4897 +c3-cx-os 66.57 115.50 SOURCE4 161 1.3016 +ca-cx-cx 61.86 122.18 SOURCE4 65 1.6898 +ca-cx-h1 46.81 114.57 SOURCE4 7 0.6498 +ca-cx-hc 47.05 113.41 SOURCE4 18 0.7843 +ca-cx-oh 69.25 112.93 SOURCE3 1 0.0000 +ca-cx-os 66.42 118.50 SOURCE4 6 0.7514 +c -cx-c3 62.91 116.93 SOURCE4 18 1.8253 +cc-cx-cx 62.90 119.31 CORR 39 +cc-cx-hc 47.37 113.84 SOURCE4 15 0.6682 +c -cx-cx 62.96 117.96 SOURCE4 147 1.8483 +cd-cx-cx 62.90 119.31 CORR 39 +c -cx-h1 46.27 117.25 SOURCE4 24 0.7935 +c -cx-hc 46.42 116.53 SOURCE4 36 1.2830 +cl-cx-cl 54.42 114.20 SOURCE2 1 0.0000 +cl-cx-cx 56.53 120.10 SOURCE4 15 0.5917 +cl-cx-h1 40.37 111.43 SOURCE3 1 0.0000 +cl-cx-hc 39.60 115.80 SOURCE2 1 0.0000 +c -cx-os 67.25 115.59 SOURCE4 36 0.8227 +cu-cx-cu 91.53 54.60 SOURCE2 1 0.0000 +cu-cx-cx 88.72 58.50 SOURCE4 7 0.1333 +cu-cx-hc 45.49 118.09 SOURCE4 7 1.0126 +cx-cx-cx 87.90 60.00 SOURCE4 681 0.6259 +cx-cx-cy 67.54 100.53 SOURCE3 4 0.0000 +cx-cx-f 64.53 117.93 SOURCE4 7 1.1613 +cx-cx-h1 45.45 119.66 SOURCE3 12 0.4529 +cx-cx-hc 45.79 117.92 SOURCE3 92 1.1927 +cx-cx-hx 45.47 119.62 SOURCE4 9 0.1118 +cx-cx-n3 91.17 59.59 SOURCE4 154 0.3104 +cx-cx-na 62.94 125.85 SOURCE4 16 2.0385 +cx-cx-nh 92.03 59.15 SOURCE4 116 0.6758 +cx-cx-os 93.61 59.07 SOURCE4 306 0.5253 +cy-cx-hc 43.98 125.43 SOURCE3 2 0.0000 +f -cx-f 70.61 106.90 SOURCE2 2 1.4000 +f -cx-h1 50.35 111.68 SOURCE3 1 0.0000 +f -cx-hc 50.22 112.30 SOURCE2 1 0.0000 +h1-cx-h1 38.38 115.45 SOURCE4 230 0.3302 +h1-cx-n3 47.97 116.43 SOURCE4 173 1.4531 +h1-cx-n 49.06 115.42 SOURCE4 12 1.0443 +h1-cx-na 49.96 108.67 SOURCE4 8 1.6134 +h1-cx-nh 48.50 116.32 SOURCE4 151 1.0310 +h1-cx-os 50.01 115.17 SOURCE3 8 0.0226 +h2-cx-h2 37.87 119.43 SOURCE3 1 0.0000 +h2-cx-n2 47.55 117.18 SOURCE3 4 0.0000 +hc-cx-hc 38.58 114.47 SOURCE3 19 0.3295 +hc-cx-os 50.25 114.10 SOURCE2 1 0.0000 +hx-cx-n4 49.89 114.47 SOURCE4 8 0.1059 +n2-cx-n2 102.06 50.16 SOURCE3 1 0.0000 +n -cx-oh 70.16 119.75 SOURCE3 2 0.0000 +n -cx-os 92.71 65.98 SOURCE3 1 0.0000 +oh-cx-oh 76.67 107.85 SOURCE3 1 0.0000 +oh-cx-os 71.64 118.12 SOURCE3 4 1.3581 +os-cx-os 70.90 115.84 SOURCE4 7 2.0760 +c2-cy-cy 66.57 100.40 SOURCE2 1 0.0000 +c3-cy-c3 63.19 111.58 SOURCE4 15 1.0060 +c3-cy-cy 60.76 118.70 SOURCE4 293 1.8510 +c3-cy-h1 46.16 111.77 SOURCE4 119 0.4412 +c3-cy-hc 46.21 111.55 SOURCE3 5 0.6276 +c3-cy-n3 65.28 112.92 SOURCE3 2 0.0000 +c3-cy-n 68.32 104.05 SOURCE4 122 0.5745 +c3-cy-os 66.99 111.96 SOURCE4 11 1.0668 +c -cy-c3 61.78 116.72 SOURCE4 129 0.5236 +cc-cy-cy 60.58 121.17 CORR 19 +c -cy-cy 71.81 84.99 SOURCE4 263 0.6952 +cd-cy-cy 60.58 121.17 CORR 19 +ce-cy-h2 45.50 117.25 SOURCE4 17 0.5351 +ce-cy-n 74.69 88.02 SOURCE4 14 0.1416 +ce-cy-ss 58.47 121.33 SOURCE4 13 0.1599 +c -cy-h1 45.89 113.10 SOURCE4 71 0.7655 +c -cy-hc 45.75 113.85 SOURCE3 8 0.2067 +cl-cy-cy 57.58 112.00 SOURCE3 2 0.0000 +cl-cy-h1 40.98 106.59 SOURCE3 1 0.0000 +cl-cy-hc 39.62 114.00 SOURCE2 1 0.0000 +c -cy-n 64.32 117.39 SOURCE4 70 1.0742 +c -cy-os 66.27 114.42 SOURCE4 6 1.2052 +cv-cy-cy 71.46 86.67 SOURCE4 6 1.1600 +cv-cy-hc 46.06 114.47 SOURCE4 7 0.4307 +cx-cy-cy 66.08 101.23 SOURCE3 4 0.0000 +cx-cy-hc 45.25 118.30 SOURCE2 3 5.7799 +cy-cy-cy 70.16 87.61 SOURCE3 32 1.5407 +cy-cy-f 64.55 112.87 SOURCE4 13 1.6772 +cy-cy-h1 44.87 114.84 SOURCE3 20 2.5651 +cy-cy-h2 44.51 116.77 SOURCE4 83 0.8683 +cy-cy-hc 44.82 115.14 SOURCE3 114 0.8364 +cy-cy-n3 73.47 87.58 SOURCE3 4 0.6135 +cy-cy-n 65.22 112.13 SOURCE3 31 2.0700 +cy-cy-na 63.12 119.70 SOURCE4 9 0.3333 +cy-cy-oh 66.00 114.19 SOURCE3 4 0.0000 +cy-cy-os 66.41 111.77 SOURCE4 18 2.1334 +cy-cy-s6 58.93 117.46 SOURCE4 7 1.2423 +cy-cy-ss 58.83 118.18 SOURCE4 55 0.9860 +h1-cy-h1 39.01 109.72 SOURCE3 6 0.8087 +h1-cy-n3 48.21 113.36 SOURCE3 6 1.4509 +h1-cy-n 49.10 111.18 SOURCE4 141 0.5848 +h1-cy-oh 50.89 111.49 SOURCE3 2 0.0000 +h1-cy-os 50.53 110.94 SOURCE3 8 0.6522 +h1-cy-s6 41.05 112.57 SOURCE4 5 1.2943 +h2-cy-n 48.42 114.44 SOURCE4 88 0.7114 +h2-cy-os 50.97 109.19 SOURCE4 6 0.4162 +h2-cy-s6 42.11 106.85 SOURCE4 6 0.3975 +h2-cy-ss 41.64 109.73 SOURCE4 92 0.7424 +hc-cy-hc 39.24 109.04 SOURCE3 28 0.5962 +n -cy-os 71.62 107.50 SOURCE4 9 2.3773 +n -cy-s6 65.24 103.45 SOURCE4 6 0.7197 +n -cy-ss 64.81 105.12 SOURCE4 69 0.3987 +nh-cz-nh 72.97 120.17 SOURCE4 26 0.3964 +br-n1-c1 51.10 180.00 HF/6-31G* 1 +c1-n1-c1 64.91 179.92 HF/6-31G* 1 +c1-n1-c2 60.25 177.73 HF/6-31G* 1 +c1-n1-c3 54.83 180.00 HF/6-31G* 1 +c1-n1-ca 56.97 179.99 HF/6-31G* 1 +c1-n1-cl 50.10 179.95 HF/6-31G* 1 +c1-n1-f 55.86 179.96 HF/6-31G* 1 +c1-n1-hn 45.62 179.98 HF/6-31G* 1 +c1-n1-i 46.23 179.95 HF/6-31G* 1 +c1-n1-n1 66.89 180.00 HF/6-31G* 1 +c1-n1-n2 65.70 171.56 HF/6-31G* 1 +c1-n1-n3 60.69 175.59 HF/6-31G* 1 +c1-n1-n4 59.68 179.69 HF/6-31G* 1 +c1-n1-na 59.95 180.00 HF/6-31G* 1 +c1-n1-nh 60.88 176.35 HF/6-31G* 1 +c1-n1-o 62.62 179.95 HF/6-31G* 1 +c1-n1-oh 62.88 174.31 HF/6-31G* 1 +c1-n1-os 62.15 176.61 HF/6-31G* 1 +c1-n1-p2 68.11 172.83 HF/6-31G* 1 +c1-n1-p3 68.68 173.51 HF/6-31G* 1 +c1-n1-p4 67.87 173.64 HF/6-31G* 1 +c1-n1-p5 71.49 177.28 HF/6-31G* 1 +c1-n1-s2 60.33 178.11 HF/6-31G* 1 +c1-n1-s4 55.20 169.60 HF/6-31G* 1 +c1-n1-s 53.31 179.99 HF/6-31G* 1 +c1-n1-s6 61.81 175.92 HF/6-31G* 1 +c1-n1-sh 55.72 174.25 HF/6-31G* 1 +c1-n1-ss 55.44 176.06 HF/6-31G* 1 +c2-n1-n1 61.58 180.00 HF/6-31G* 1 +c2-n1-o 73.09 116.94 SOURCE3 2 0.0060 +c2-n1-s 64.71 118.00 SOURCE3 2 0.0121 +c3-n1-n1 56.30 180.00 HF/6-31G* 1 +ca-n1-n1 58.54 180.00 HF/6-31G* 1 +ce-n1-o 71.28 122.40 CORR 2 +ce-n1-s 64.84 117.34 CORR 2 +cf-n1-o 71.28 122.40 CORR 2 +cf-n1-s 64.84 117.34 CORR 2 +cl-n1-n1 51.37 179.94 HF/6-31G* 1 +f -n1-n1 57.39 179.93 HF/6-31G* 1 +hn-n1-n1 47.14 179.91 HF/6-31G* 1 +i -n1-n1 47.26 179.94 HF/6-31G* 1 +n1-n1-n1 68.97 179.97 HF/6-31G* 1 +n1-n1-n2 67.65 171.57 HF/6-31G* 1 +n1-n1-n3 62.49 175.09 HF/6-31G* 1 +n1-n1-n4 61.31 179.91 HF/6-31G* 1 +n1-n1-na 61.63 179.97 HF/6-31G* 1 +n1-n1-nh 62.66 176.00 HF/6-31G* 1 +n1-n1-o 64.43 179.94 HF/6-31G* 1 +n1-n1-oh 64.78 173.77 HF/6-31G* 1 +n1-n1-os 64.01 176.12 HF/6-31G* 1 +n1-n1-p2 69.42 174.71 HF/6-31G* 1 +n1-n1-p3 70.24 174.27 HF/6-31G* 1 +n1-n1-s 54.64 180.00 SOURCE3 1 0.0000 +n1-n1-sh 57.01 175.07 HF/6-31G* 1 +n1-n1-ss 56.92 175.61 HF/6-31G* 1 +o -n1-p2 84.67 116.05 SOURCE3 1 0.0000 +p2-n1-s 80.34 119.93 SOURCE3 1 0.0000 +br-n2-br 63.89 106.60 SOURCE3 1 +br-n2-c2 59.13 112.40 SOURCE3 1 0.0000 +br-n2-n2 61.08 110.42 SOURCE3 1 0.0000 +br-n2-o 60.10 114.47 SOURCE3 1 0.0000 +br-n2-p2 80.05 111.03 SOURCE3 1 0.0000 +br-n2-s 62.40 115.78 SOURCE3 1 0.0000 +c1-n2-c1 74.41 121.10 SOURCE3 1 +c1-n2-c3 58.67 151.88 SOURCE3 4 15.8282 +c1-n2-cl 55.36 118.80 SOURCE2 1 0.0000 +c1-n2-hn 51.47 126.50 SOURCE2 3 7.6267 +c1-n2-n2 76.75 113.40 SOURCE3 1 +c1-n2-o 79.20 113.59 SOURCE3 1 +c1-n2-p2 84.76 119.57 SOURCE3 1 +c1-n2-s 69.80 117.67 SOURCE3 1 +c2-n2-c2 70.76 118.18 SOURCE3 1 +c2-n2-c3 66.13 115.30 SOURCE3 8 4.2940 +c2-n2-ca 69.83 119.94 SOURCE3 1 +c2-n2-cl 56.69 112.64 SOURCE3 1 0.0000 +c2-n2-f 68.30 108.14 SOURCE3 1 0.0000 +c2-n2-hn 52.63 110.33 SOURCE3 9 0.6498 +c2-n2-i 51.86 114.74 SOURCE3 2 0.0139 +c2-n2-n1 75.45 115.09 HF/6-31G* 1 +c2-n2-n2 77.94 103.59 SOURCE3 2 0.0000 +c2-n2-n3 71.34 118.14 SOURCE3 1 +c2-n2-n4 62.39 112.22 SOURCE3 3 0.0406 +c2-n2-n 70.16 117.98 SOURCE4 11 0.9019 +c2-n2-na 70.35 117.58 SOURCE3 8 1.6671 +c2-n2-nh 70.71 117.61 SOURCE3 6 3.2642 +c2-n2-no 64.22 111.54 SOURCE3 1 0.0000 +c2-n2-o 75.47 116.94 SOURCE3 1 +c2-n2-oh 72.08 110.89 SOURCE4 22 1.2709 +c2-n2-os 71.83 110.51 SOURCE4 13 0.7888 +c2-n2-p2 85.03 116.00 SOURCE3 1 +c2-n2-p3 77.54 119.30 SOURCE3 3 2.8489 +c2-n2-p4 79.28 118.77 SOURCE3 1 +c2-n2-s4 68.12 112.29 SOURCE3 1 +c2-n2-s6 68.85 116.24 SOURCE3 1 +c2-n2-s 68.67 118.00 SOURCE3 1 +c2-n2-sh 63.09 115.48 SOURCE3 1 0.0000 +c2-n2-ss 64.97 118.04 SOURCE3 4 2.2804 +c3-n2-c3 63.76 110.70 SOURCE3 1 +c3-n2-ca 65.97 114.95 SOURCE4 5 0.9744 +c3-n2-ce 65.37 118.53 CORR 123 +c3-n2-cf 65.37 118.53 CORR 123 +c3-n2-hn 45.18 118.40 SOURCE3 1 +c3-n2-n1 68.64 116.20 SOURCE4 12 0.5407 +c3-n2-n2 69.29 111.18 SOURCE3 7 0.4349 +c3-n2-nh 68.08 109.99 SOURCE3 1 0.0000 +c3-n2-o 70.29 112.40 SOURCE2 1 0.0000 +c3-n2-p2 82.11 114.21 SOURCE3 2 2.2772 +c3-n2-s6 66.28 113.84 SOURCE3 1 0.0000 +c3-n2-s 65.70 116.72 SOURCE3 1 0.0000 +ca-n2-ca 71.79 112.20 SOURCE3 1 +ca-n2-hn 50.01 120.00 SOURCE3 1 +ca-n2-n2 74.00 113.53 SOURCE3 1 +ca-n2-o 75.26 116.00 SOURCE2 1 0.0000 +ca-n2-p2 84.03 118.11 SOURCE3 1 +ca-n2-s 67.84 120.11 SOURCE3 1 +c -n2-c2 66.22 120.97 SOURCE3 1 +c -n2-c 62.71 123.80 SOURCE3 1 +c -n2-ca 66.05 120.50 SOURCE3 1 +cc-n2-cl 55.90 115.79 CORR 2 +cc-n2-hn 52.42 110.72 CORR 20 +cc-n2-na 73.01 108.92 SOURCE4 9 1.6245 +cc-n2-nh 70.37 118.47 SOURCE4 6 1.7995 +cd-n2-cl 55.90 115.79 CORR 2 +cd-n2-hn 52.42 110.72 CORR 20 +ce-n2-hn 52.74 111.05 CORR 69 +ce-n2-n 70.35 118.04 CORR 101 +ce-n2-nh 70.64 118.57 CORR 54 +ce-n2-o 77.37 112.16 SOURCE3 1 +ce-n2-oh 71.48 113.38 CORR 37 +ce-n2-os 71.23 112.97 CORR 40 +ce-n2-s 69.30 116.28 SOURCE3 1 +cf-n2-hn 52.74 111.05 CORR 69 +cf-n2-n 70.35 118.04 CORR 101 +cf-n2-nh 70.64 118.57 CORR 54 +cf-n2-o 77.37 112.16 SOURCE3 1 same_as_ce-n2-o +cf-n2-oh 71.48 113.38 CORR 37 +cf-n2-os 71.23 112.97 CORR 40 +cf-n2-s 69.30 116.28 SOURCE3 1 same_as_ce-n2-s +cl-n2-n1 59.29 108.70 SOURCE2 1 0.0000 +cl-n2-n2 58.70 110.47 SOURCE3 1 0.0000 +cl-n2-o 58.23 114.03 SOURCE3 1 +cl-n2-p2 73.98 112.98 SOURCE3 1 0.0000 +cl-n2-s 58.50 115.77 SOURCE3 1 0.0000 +cx-n2-n2 90.46 64.92 SOURCE3 2 0.0000 +f -n2-n2 68.29 114.60 SOURCE2 1 0.0000 +f -n2-o 71.17 110.10 SOURCE2 1 0.0000 +f -n2-p2 84.30 107.10 SOURCE3 1 0.0000 +f -n2-s 67.14 110.73 SOURCE3 1 0.0000 +hn-n2-hn 38.61 120.00 SOURCE3 1 +hn-n2-n1 55.33 114.10 SOURCE2 1 0.0000 +hn-n2-n2 55.84 105.01 SOURCE3 19 1.5183 +hn-n2-ne 54.69 108.56 SOURCE3 29 5.5708 +hn-n2-nf 54.69 108.56 SOURCE3 29 same_as_hn-n2-ne +hn-n2-o 57.61 107.37 SOURCE3 1 0.0000 +hn-n2-p2 58.61 112.09 SOURCE3 18 4.0663 +hn-n2-p4 54.50 111.33 SOURCE3 1 0.0000 +hn-n2-p5 56.32 122.34 SOURCE3 1 0.0000 +hn-n2-pe 61.28 111.41 SOURCE3 20 4.9895 +hn-n2-pf 61.28 111.41 SOURCE3 20 same_as_hn-n2-pe +hn-n2-s2 48.34 115.80 SOURCE2 1 0.0000 +hn-n2-s4 46.34 111.21 SOURCE3 1 0.0000 +hn-n2-s 49.11 108.17 SOURCE3 1 0.0000 +hn-n2-s6 47.82 112.59 SOURCE3 2 0.0000 +i -n2-n2 53.71 111.79 SOURCE3 1 0.0000 +i -n2-o 52.33 116.82 SOURCE3 1 0.0000 +i -n2-p2 72.31 113.26 SOURCE3 1 0.0000 +i -n2-s 56.35 116.85 SOURCE3 1 0.0000 +n1-n2-n1 80.82 112.00 HF/6-31G* 1 +n2-n2-n1 62.28 180.00 dac_for_azides 0 +n2-n2-n2 78.20 109.49 SOURCE3 2 0.0000 +n2-n2-n3 76.59 108.88 SOURCE3 1 +n2-n2-n4 65.78 106.45 SOURCE3 1 0.0000 +n2-n2-na 74.18 112.23 SOURCE3 1 +n2-n2-nh 74.76 111.70 SOURCE3 5 0.3475 +n2-n2-no 67.68 105.97 SOURCE3 1 0.0000 +n2-n2-o 80.17 110.43 SOURCE3 1 +n2-n2-oh 74.02 111.51 SOURCE3 1 0.0000 +n2-n2-os 74.69 108.38 SOURCE3 1 0.0000 +n2-n2-p2 90.07 109.15 SOURCE3 1 +n2-n2-p3 81.73 113.05 SOURCE3 1 0.0000 +n2-n2-p4 81.37 118.77 SOURCE3 1 +n2-n2-p5 89.80 110.46 SOURCE3 1 +n2-n2-s4 71.60 107.30 SOURCE3 1 +n2-n2-s6 72.35 111.25 SOURCE3 1 +n2-n2-s 71.24 115.91 SOURCE3 1 +n2-n2-sh 66.00 111.10 SOURCE3 1 0.0000 +n2-n2-ss 68.46 112.14 SOURCE3 1 0.0000 +n3-n2-n3 72.95 115.07 SOURCE3 1 +n3-n2-o 76.86 114.00 SOURCE2 1 0.0000 +n3-n2-p2 86.69 115.34 SOURCE3 1 +n3-n2-s 69.96 117.13 SOURCE3 1 +n4-n2-n4 59.97 106.70 SOURCE3 1 +n4-n2-o 64.86 112.20 SOURCE3 1 0.0000 +n4-n2-p2 79.54 113.07 SOURCE3 1 0.0000 +n4-n2-s 62.44 118.50 SOURCE3 1 0.0000 +na-n2-na 73.47 107.00 SOURCE3 1 +na-n2-o 75.74 113.09 SOURCE3 1 0.0000 +na-n2-p2 84.58 119.16 SOURCE3 1 0.0000 +na-n2-s 68.94 118.26 SOURCE3 1 0.0000 +ne-n2-nh 74.13 113.09 CORR 12 +ne-n2-o 79.97 110.31 SOURCE3 1 +ne-n2-s 71.04 116.22 SOURCE3 1 +nf-n2-nh 74.13 113.09 CORR 12 +nf-n2-o 79.97 110.31 SOURCE3 1 same_as_ne-n2-o +nf-n2-s 71.04 116.22 SOURCE3 1 same_as_ne-n2-s +nh-n2-nh 69.67 121.20 SOURCE3 1 +nh-n2-o 76.02 113.60 SOURCE4 13 1.0945 +nh-n2-p2 84.93 118.83 SOURCE3 2 0.1024 +nh-n2-s 69.56 116.90 SOURCE3 2 0.2276 +n -n2-n2 75.48 108.18 SOURCE4 8 0.3496 +n -n2-o 74.99 115.10 SOURCE4 31 0.2796 +no-n2-no 62.81 103.70 SOURCE3 1 +no-n2-o 70.40 100.76 SOURCE3 1 0.0000 +no-n2-p2 81.32 111.95 SOURCE3 1 0.0000 +n -n2-p2 85.20 117.30 SOURCE3 1 0.0000 +n -n2-s 69.64 115.74 SOURCE3 1 0.0000 +oh-n2-oh 74.84 101.70 SOURCE3 1 +oh-n2-p2 86.05 115.11 SOURCE3 1 0.0000 +oh-n2-s 69.52 116.08 SOURCE3 1 0.0000 +o -n2-o 81.02 115.37 SOURCE3 1 +o -n2-oh 75.56 112.15 SOURCE2 2 1.4500 +o -n2-os 75.73 110.35 SOURCE3 2 0.0042 +o -n2-p2 88.65 116.08 SOURCE3 1 +o -n2-p3 82.37 113.43 SOURCE3 1 0.0000 +o -n2-p4 85.23 110.61 SOURCE3 1 +o -n2-p5 91.73 109.11 SOURCE3 1 +o -n2-pe 85.18 134.56 SOURCE3 1 +o -n2-pf 85.18 134.56 SOURCE3 1 same_as_o-n2-pe +o -n2-s4 72.12 108.91 SOURCE3 1 +o -n2-s6 73.56 111.34 SOURCE3 1 +o -n2-s 72.09 117.18 SOURCE3 1 +o -n2-sh 65.55 114.98 SOURCE3 1 0.0000 +os-n2-os 71.25 110.29 SOURCE3 1 +os-n2-p2 87.70 110.20 SOURCE3 1 0.0000 +o -n2-ss 68.39 115.34 SOURCE3 1 0.0000 +os-n2-s 70.47 112.23 SOURCE3 1 0.0000 +p2-n2-p2 107.12 116.80 SOURCE3 1 +p2-n2-p3 98.43 124.48 SOURCE3 1 0.0000 +p2-n2-p4 98.27 128.37 SOURCE3 1 +p2-n2-p5 104.38 123.47 SOURCE3 1 +p2-n2-s4 86.26 112.10 SOURCE3 1 +p2-n2-s6 86.44 115.70 SOURCE3 1 +p2-n2-s 85.91 117.84 SOURCE3 1 +p2-n2-sh 80.45 118.45 SOURCE3 1 0.0000 +p2-n2-ss 82.01 120.43 SOURCE3 1 0.0000 +p3-n2-p3 96.00 120.40 SOURCE3 1 +p3-n2-s 80.08 120.86 SOURCE3 1 0.0000 +p4-n2-s 77.83 131.84 SOURCE3 1 +p5-n2-p5 105.81 120.60 SOURCE3 1 +p5-n2-s 85.34 119.89 SOURCE3 1 +pe-n2-s 88.59 115.73 SOURCE3 1 +pf-n2-s 88.59 115.73 SOURCE3 1 same_as_pe-n2-s +s4-n2-s4 66.00 119.18 SOURCE3 1 +s4-n2-s6 67.18 119.18 SOURCE3 1 +s6-n2-s6 68.49 119.18 SOURCE3 1 +sh-n2-sh 59.95 123.93 SOURCE3 1 +sh-n2-ss 61.33 123.93 SOURCE3 1 +s -n2-s 68.47 120.88 SOURCE3 1 +s -n2-s4 69.20 113.00 SOURCE3 1 +s -n2-s6 68.60 119.61 SOURCE3 1 +s -n2-sh 63.58 122.05 SOURCE3 1 0.0000 +s -n2-ss 66.58 118.19 SOURCE3 1 0.0000 +ss-n2-ss 62.92 123.93 SOURCE3 1 +br-n3-br 66.54 107.15 SOURCE3 1 0.0000 +br-n3-c3 62.70 106.93 SOURCE3 2 0.0000 +c1-n3-c1 64.09 123.34 SOURCE3 1 +c1-n3-f 68.22 104.70 SOURCE2 1 0.0000 +c1-n3-hn 47.74 118.31 SOURCE3 1 +c1-n3-o 70.01 116.63 SOURCE3 1 +c2-n3-c2 66.22 124.68 SOURCE3 1 +c2-n3-hn 49.11 119.38 SOURCE3 1 +c3-n3-c3 64.01 110.90 SOURCE3 40 2.3048 +c3-n3-cl 57.82 107.23 SOURCE3 3 0.3673 +c3-n3-cx 62.45 116.32 SOURCE4 24 0.5119 +c3-n3-cy 61.69 118.26 SOURCE4 14 0.8788 +c3-n3-f 66.81 103.13 SOURCE3 2 0.0000 +c3-n3-hn 47.13 109.92 SOURCE3 120 2.2590 +c3-n3-i 56.98 108.48 SOURCE3 2 0.0000 +c3-n3-n2 66.23 118.75 SOURCE2 2 2.6500 +c3-n3-n3 66.76 108.15 SOURCE3 15 1.3999 +c3-n3-n4 67.18 109.65 SOURCE3 3 0.1146 +c3-n3-n 66.67 111.75 SOURCE4 50 1.6777 +c3-n3-nh 66.37 111.89 SOURCE4 21 1.3006 +c3-n3-no 66.02 111.27 SOURCE3 1 0.0000 +c3-n3-o 68.68 113.31 SOURCE3 5 8.9081 +c3-n3-oh 69.07 106.14 SOURCE4 14 1.1040 +c3-n3-os 68.48 104.95 SOURCE4 9 0.9687 +c3-n3-p3 75.79 121.93 SOURCE3 3 5.6009 +c3-n3-p5 78.53 119.81 SOURCE4 58 1.8367 +c3-n3-s4 61.45 112.91 SOURCE3 3 0.8983 +c3-n3-s6 63.67 116.57 SOURCE4 73 1.8772 +c3-n3-s 61.46 110.02 SOURCE3 1 0.0000 +c3-n3-sh 62.06 112.70 SOURCE3 1 0.0000 +c3-n3-ss 61.59 116.01 SOURCE3 3 1.1944 +c3-n3-sy 62.43 115.27 SOURCE4 108 1.7647 +cl-n3-cl 53.49 108.28 SOURCE3 1 0.0000 +cl-n3-hn 39.61 104.39 SOURCE3 2 0.0000 +cl-n3-n3 59.29 107.65 SOURCE3 1 0.0000 +cx-n3-cx 86.39 60.71 SOURCE4 57 0.2359 +cx-n3-hn 47.15 109.57 SOURCE4 26 0.7439 +cx-n3-p5 78.66 119.32 SOURCE4 71 1.1948 +cx-n3-py 76.73 121.75 SOURCE4 10 1.0295 +cy-n3-cy 70.04 90.87 SOURCE4 10 0.5777 +cy-n3-hn 46.25 112.12 SOURCE4 9 1.9058 +f -n3-f 67.71 102.22 SOURCE2 4 0.7562 +f -n3-hn 50.78 99.80 SOURCE2 1 0.0000 +hn-n3-hn 41.30 107.13 SOURCE3 44 1.9687 +hn-n3-i 35.43 109.98 SOURCE3 2 0.0000 +hn-n3-n1 52.05 110.17 HF/6-31G* 1 +hn-n3-n2 51.40 115.94 SOURCE3 1 +hn-n3-n3 50.16 103.98 SOURCE3 18 1.8593 +hn-n3-n4 50.87 106.40 SOURCE3 5 0.5863 +hn-n3-n 51.02 106.57 SOURCE3 6 1.0767 +hn-n3-na 50.32 107.89 SOURCE3 1 +hn-n3-nh 50.44 107.39 SOURCE3 11 1.6294 +hn-n3-no 50.25 104.78 SOURCE3 3 1.1126 +hn-n3-o 53.14 113.32 SOURCE3 3 4.3945 +hn-n3-oh 53.08 101.11 SOURCE3 4 0.9921 +hn-n3-os 51.67 100.92 SOURCE3 6 0.7295 +hn-n3-p2 54.24 120.26 SOURCE3 1 +hn-n3-p3 52.93 116.89 SOURCE3 9 3.8816 +hn-n3-p4 54.97 113.05 SOURCE3 2 0.0000 +hn-n3-p5 56.04 113.68 SOURCE3 6 2.1781 +hn-n3-s4 42.47 108.93 SOURCE3 7 1.7819 +hn-n3-s 41.53 109.47 SOURCE3 1 +hn-n3-s6 46.06 109.33 SOURCE4 86 0.9610 +hn-n3-sh 43.12 108.67 SOURCE3 3 2.5025 +hn-n3-ss 43.36 109.85 SOURCE3 5 2.3215 +hn-n3-sy 44.15 109.49 SOURCE4 278 0.7897 +i -n3-i 60.04 111.27 SOURCE3 1 0.0000 +n1-n3-n1 72.40 113.21 HF/6-31G* 1 +n2-n3-n2 71.82 118.73 SOURCE3 1 +n2-n3-o 74.13 114.91 SOURCE3 1 +n3-n3-n3 69.57 105.71 SOURCE3 3 0.3561 +n4-n3-n4 69.04 113.48 SOURCE3 1 0.0000 +n4-n3-nh 70.91 107.14 SOURCE3 1 +na-n3-na 69.21 112.00 SOURCE3 1 +nh-n3-nh 70.75 107.15 SOURCE3 1 0.0000 +n -n3-n 70.25 110.55 SOURCE3 1 0.0000 +no-n3-no 67.04 115.26 SOURCE3 1 0.0000 +oh-n3-oh 72.79 107.18 SOURCE3 1 0.0000 +o -n3-o 71.89 126.14 SOURCE3 1 +o -n3-p2 84.34 117.02 SOURCE3 1 +o -n3-p4 83.38 116.65 SOURCE3 1 +o -n3-s4 64.56 114.09 SOURCE3 1 +o -n3-s6 68.82 113.80 SOURCE3 1 +o -n3-s 62.04 119.81 SOURCE3 1 +os-n3-os 70.79 106.52 SOURCE3 1 0.0000 +p2-n3-p2 97.53 130.13 SOURCE3 1 +p3-n3-p3 98.56 118.74 SOURCE3 3 3.3755 +p4-n3-p4 101.51 116.35 SOURCE3 1 +p5-n3-p5 102.24 119.42 SOURCE3 1 0.0000 +s4-n3-s4 60.13 120.02 SOURCE3 1 0.0000 +s4-n3-s6 61.99 120.95 SOURCE3 1 +s6-n3-s6 63.29 126.13 SOURCE3 1 0.0000 +sh-n3-sh 61.24 118.63 SOURCE3 1 0.0000 +sh-n3-ss 61.27 119.67 SOURCE3 1 +s -n3-s 56.48 131.36 SOURCE3 1 0.0000 +ss-n3-ss 61.60 119.57 SOURCE3 1 0.0000 +br-n4-br 65.14 114.82 SOURCE3 1 0.0000 +br-n4-hn 41.38 108.44 SOURCE3 7 0.5630 +c1-n4-c1 65.53 113.87 SOURCE3 1 0.0000 +c1-n4-hn 48.62 110.19 SOURCE3 7 1.0847 +c2-n4-c2 63.01 112.58 SOURCE3 1 0.0000 +c2-n4-c3 63.10 110.96 SOURCE4 13 2.4632 +c2-n4-hn 46.43 111.36 SOURCE3 13 1.2672 +c3-n4-c3 62.84 110.64 SOURCE3 13 1.3060 +c3-n4-ca 63.61 110.40 SOURCE4 46 1.4643 +c3-n4-cc 62.84 111.09 SOURCE4 7 0.7065 +c3-n4-cl 57.92 108.04 SOURCE3 3 0.0000 +c3-n4-hn 46.19 110.11 SOURCE3 100 1.3136 +c3-n4-n3 66.73 108.72 SOURCE3 2 0.0000 +c3-n4-n4 63.72 114.07 SOURCE3 4 0.0000 +c3-n4-n 66.20 109.26 SOURCE4 7 1.9859 +c3-n4-nh 64.76 111.73 SOURCE3 1 0.0000 +c3-n4-no 65.25 109.08 SOURCE3 1 0.0000 +c3-n4-o 67.25 111.66 SOURCE3 1 0.0000 +c3-n4-oh 65.90 113.73 SOURCE3 1 0.0000 +c3-n4-os 67.38 107.42 SOURCE3 3 3.5920 +c3-n4-p2 71.92 112.52 SOURCE3 1 0.0000 +c3-n4-p3 74.40 110.73 SOURCE3 3 2.1084 +c3-n4-p5 75.11 113.22 SOURCE3 3 0.4021 +c3-n4-s4 57.21 108.23 SOURCE3 3 0.4195 +c3-n4-s6 57.75 111.56 SOURCE3 3 1.8851 +c3-n4-s 59.21 113.55 SOURCE3 1 0.0000 +c3-n4-sh 59.13 115.81 SOURCE3 1 0.0000 +c3-n4-ss 59.66 113.68 SOURCE3 3 1.1405 +ca-n4-ca 63.21 114.48 SOURCE3 1 0.0000 +ca-n4-hn 47.54 108.52 SOURCE3 5 1.1693 +c -n4-c 61.50 108.61 SOURCE3 1 0.0000 +c -n4-hn 44.68 110.86 SOURCE3 10 1.0073 +cl-n4-cl 52.73 114.91 SOURCE3 1 0.0000 +cl-n4-hn 39.53 108.87 SOURCE3 7 0.7719 +f -n4-f 70.47 109.05 SOURCE3 1 0.0000 +f -n4-hn 51.67 108.39 SOURCE3 4 0.0000 +hn-n4-hn 40.52 108.11 SOURCE3 208 1.4126 +hn-n4-i 36.44 108.72 SOURCE3 7 1.2717 +hn-n4-n1 51.79 109.39 HF/6-31G* 1 +hn-n4-n2 42.29 109.68 SOURCE3 19 0.6266 +hn-n4-n3 49.85 110.40 SOURCE3 11 0.7307 +hn-n4-n4 48.09 108.66 SOURCE3 18 1.2967 +hn-n4-n 49.59 109.08 SOURCE3 13 1.6047 +hn-n4-na 49.43 109.38 SOURCE3 25 1.0758 +hn-n4-nh 48.36 109.92 SOURCE3 12 0.7304 +hn-n4-no 49.19 104.38 SOURCE3 2 0.0000 +hn-n4-o 52.09 109.26 SOURCE3 6 2.1203 +hn-n4-oh 51.12 108.09 SOURCE3 6 1.6728 +hn-n4-os 50.15 109.39 SOURCE3 10 1.4403 +hn-n4-p2 47.71 110.50 SOURCE3 25 1.0664 +hn-n4-p3 49.73 109.89 SOURCE3 10 2.3870 +hn-n4-p4 47.65 111.33 SOURCE3 3 0.0000 +hn-n4-p5 51.29 110.00 SOURCE3 10 1.0282 +hn-n4-py 47.36 117.89 SOURCE3 8 0.0000 +hn-n4-s4 37.07 110.10 SOURCE3 6 0.8471 +hn-n4-s 41.06 106.89 SOURCE3 6 1.0775 +hn-n4-s6 38.64 108.94 SOURCE3 10 0.5715 +hn-n4-sh 41.29 108.56 SOURCE3 6 0.8535 +hn-n4-ss 41.15 109.17 SOURCE3 10 0.8455 +i -n4-i 58.99 118.49 SOURCE3 1 0.0000 +n1-n4-n1 72.69 110.67 HF/6-31G* 1 +n2-n4-n2 59.43 108.64 SOURCE3 1 0.0000 +n3-n4-n3 69.79 111.07 SOURCE3 1 0.0000 +n4-n4-n4 65.21 115.49 SOURCE3 1 0.0000 +na-n4-na 66.27 119.60 SOURCE3 1 0.0000 +nh-n4-nh 67.83 109.38 SOURCE3 1 0.0000 +n -n4-n 66.68 118.62 SOURCE3 1 0.0000 +oh-n4-oh 72.25 108.19 SOURCE3 1 0.0000 +o -n4-o 70.28 120.97 SOURCE3 1 0.0000 +os-n4-os 72.46 104.40 SOURCE3 1 0.0000 +p2-n4-p2 89.65 113.91 SOURCE3 2 0.0000 +p3-n4-p3 89.71 121.38 SOURCE3 1 0.0000 +p5-n4-p5 98.15 107.02 SOURCE3 1 0.0000 +py-n4-py 116.94 69.79 SOURCE3 2 0.0000 +s4-n4-s4 54.75 115.43 SOURCE3 1 +s6-n4-s6 57.91 109.51 SOURCE3 1 0.0000 +sh-n4-sh 60.37 112.59 SOURCE3 1 0.0000 +s -n4-s 56.74 124.55 SOURCE3 1 0.0000 +ss-n4-ss 61.26 109.20 SOURCE3 1 0.0000 +br-na-br 60.55 123.00 SOURCE3 1 +br-na-c2 63.61 100.48 SOURCE3 2 1.0536 +br-na-ca 57.15 124.81 SOURCE3 1 +br-na-cc 57.16 124.62 SOURCE3 3 0.5348 +br-na-cd 57.16 124.62 SOURCE3 3 same_as_br-na-cc +br-na-nc 59.86 119.42 SOURCE3 4 1.6703 +br-na-nd 59.86 119.42 SOURCE3 4 same_as_br-na-nc +br-na-os 63.92 104.99 SOURCE3 1 0.0000 +br-na-p2 75.91 121.01 SOURCE3 1 +br-na-pc 76.39 120.26 SOURCE3 3 2.1456 +br-na-pd 76.39 120.26 SOURCE3 3 same_as_br-na-pc +br-na-ss 62.46 112.28 SOURCE3 1 0.0000 +c1-na-c1 67.20 117.20 SOURCE3 1 +c1-na-c2 64.32 125.20 SOURCE3 1 +c1-na-ca 66.54 120.57 SOURCE3 1 +c1-na-cc 65.82 121.35 SOURCE3 6 0.6517 +c1-na-cd 65.82 121.35 SOURCE3 6 0.6517 +c1-na-nc 68.27 120.24 SOURCE3 4 1.6849 +c1-na-nd 68.27 120.24 SOURCE3 4 same_as_c1-na-nc +c1-na-os 70.24 106.96 SOURCE3 2 0.0000 +c1-na-p2 76.49 122.25 SOURCE3 1 +c1-na-pc 77.33 121.48 SOURCE3 3 2.1681 +c1-na-pd 77.33 121.48 SOURCE3 3 same_as_c1-na-pc +c1-na-ss 61.89 118.30 SOURCE3 1 0.0000 +c2-na-c2 67.80 110.37 SOURCE3 6 0.5121 +c2-na-c3 64.23 117.20 SOURCE3 2 0.0000 +c2-na-ca 64.55 125.33 SOURCE4 7 0.5648 +c2-na-cc 63.98 125.75 SOURCE3 10 1.5856 +c2-na-cd 63.98 125.75 SOURCE3 10 1.5856 +c2-na-cl 58.85 101.01 SOURCE3 2 1.5799 +c2-na-f 68.64 103.11 SOURCE3 1 0.0000 +c2-na-hn 47.62 119.28 SOURCE3 14 6.6027 +c2-na-i 58.98 106.74 SOURCE3 1 0.0000 +c2-na-n1 66.27 124.81 HF/6-31G* 1 +c2-na-n2 65.80 125.00 SOURCE3 1 +c2-na-n3 64.64 124.80 SOURCE3 1 +c2-na-n4 65.19 121.32 SOURCE3 1 +c2-na-n 65.63 124.70 SOURCE3 1 +c2-na-na 65.14 124.60 SOURCE3 1 +c2-na-nc 67.42 120.61 CORR 9 +c2-na-nd 67.42 120.61 CORR 9 +c2-na-nh 65.04 124.98 SOURCE3 1 +c2-na-no 64.34 124.20 SOURCE3 1 +c2-na-o 68.21 125.90 SOURCE3 1 +c2-na-oh 65.80 123.90 SOURCE3 1 +c2-na-os 68.53 110.33 SOURCE3 4 3.2172 +c2-na-p2 76.19 122.14 SOURCE3 1 +c2-na-p3 74.55 126.10 SOURCE3 1 +c2-na-p4 81.58 125.00 SOURCE3 1 +c2-na-p5 76.43 125.10 SOURCE3 1 +c2-na-pc 76.96 121.56 SOURCE3 3 1.6252 +c2-na-pd 76.96 121.56 SOURCE3 3 same_as_c2-na-pc +c2-na-s4 58.37 124.90 SOURCE3 1 +c2-na-s6 60.24 124.40 SOURCE3 1 +c2-na-s 58.90 125.80 SOURCE3 1 +c2-na-sh 60.23 125.10 SOURCE3 1 +c2-na-ss 62.34 115.53 SOURCE3 5 1.4036 +c3-na-c3 60.72 125.59 SOURCE3 1 0.0000 +c3-na-ca 63.15 124.36 SOURCE3 5 4.2557 +c3-na-cc 62.56 125.09 SOURCE3 18 1.2138 +c3-na-cd 62.56 125.09 SOURCE3 18 1.2138 +c3-na-cp 63.76 119.46 SOURCE4 7 0.4108 +c3-na-n2 65.48 120.05 SOURCE4 5 0.8795 +c3-na-n 67.37 112.68 SOURCE4 12 0.5122 +c3-na-nc 65.74 120.46 SOURCE3 8 2.1625 +c3-na-nd 65.74 120.46 SOURCE3 8 2.1625 +c3-na-os 68.91 104.39 SOURCE3 3 1.2017 +c3-na-p2 75.04 123.12 SOURCE3 1 +c3-na-pc 75.89 122.11 SOURCE3 3 2.8504 +c3-na-pd 75.89 122.11 SOURCE3 3 same_as_c3-na-pc +c3-na-sh 63.38 110.28 SOURCE3 1 +c3-na-ss 62.90 110.87 SOURCE3 3 0.8260 +ca-na-ca 66.98 120.09 SOURCE4 321 1.7366 +ca-na-cc 68.46 113.15 SOURCE3 18 9.8644 +ca-na-cd 68.46 113.15 SOURCE3 18 9.8644 +ca-na-cl 53.17 124.79 SOURCE3 1 +ca-na-cp 65.88 120.96 SOURCE4 20 1.2820 +ca-na-cx 63.07 124.09 SOURCE4 12 1.8167 +ca-na-f 65.51 116.40 SOURCE3 1 +ca-na-hn 47.63 125.59 SOURCE4 437 1.1893 +ca-na-i 55.21 121.62 SOURCE3 1 +ca-na-n2 68.21 119.85 SOURCE4 6 1.2043 +ca-na-n4 66.37 120.19 SOURCE3 1 +ca-na-n 67.34 122.00 SOURCE3 1 +ca-na-na 66.29 123.76 SOURCE3 1 +ca-na-nb 68.18 122.16 SOURCE4 7 0.8543 +ca-na-nc 69.27 117.85 SOURCE3 6 3.6536 +ca-na-nd 69.27 117.85 SOURCE3 6 same_as_ca-na-nc +ca-na-nh 66.14 124.33 SOURCE4 7 1.3855 +ca-na-o 71.14 119.99 SOURCE4 51 1.2671 +ca-na-oh 66.69 124.08 SOURCE3 1 +ca-na-os 69.70 109.46 SOURCE3 1 0.0000 +ca-na-p2 75.51 125.85 SOURCE3 1 +ca-na-p3 75.50 124.38 SOURCE3 1 +ca-na-p4 82.41 124.97 SOURCE3 1 +ca-na-p5 77.51 123.30 SOURCE3 1 +ca-na-pc 77.26 122.13 SOURCE3 3 2.2393 +ca-na-pd 77.26 122.13 SOURCE3 3 same_as_ca-na-pc +ca-na-py 72.61 140.88 SOURCE3 2 0.0000 +ca-na-s4 60.55 117.23 SOURCE3 1 +ca-na-s6 61.55 120.69 SOURCE3 1 +ca-na-s 59.27 125.64 SOURCE3 1 +ca-na-sh 60.55 125.44 SOURCE3 1 +ca-na-ss 59.16 129.91 SOURCE4 8 0.1449 +cc-na-cc 68.94 109.90 SOURCE3 109 1.5547 +cc-na-cd 63.88 128.01 SOURCE3 1 0.0000 +cc-na-ce 63.05 126.61 SOURCE4 8 0.5158 +cc-na-cl 53.10 124.61 SOURCE3 3 0.5208 +cc-na-f 64.60 118.03 SOURCE3 4 0.3081 +cc-na-hn 47.02 125.50 CORR 861 +cc-na-i 54.34 125.70 SOURCE3 6 0.7821 +cc-na-n2 66.83 122.96 SOURCE3 15 0.9350 +cc-na-n4 65.90 120.31 SOURCE3 10 3.4394 +cc-na-n 66.52 123.19 SOURCE3 13 0.3010 +cc-na-na 65.91 123.43 SOURCE3 23 0.2088 +cc-na-nc 70.18 113.02 SOURCE3 38 2.2867 +cc-na-nd 66.41 126.22 CORR 124 +cc-na-nh 66.23 122.25 SOURCE3 19 0.2010 +cc-na-no 65.40 121.78 SOURCE3 9 0.3521 +cc-na-o 69.01 125.21 SOURCE3 10 0.0124 +cc-na-oh 66.67 122.38 SOURCE3 10 0.1570 +cc-na-os 67.01 116.86 CORR 48 +cc-na-p2 75.29 125.86 SOURCE3 14 2.2993 +cc-na-p3 75.02 125.25 SOURCE3 8 0.1998 +cc-na-p4 81.11 127.73 SOURCE3 7 3.6077 +cc-na-p5 76.81 124.70 SOURCE3 13 1.4225 +cc-na-s4 59.45 121.03 SOURCE3 10 0.5589 +cc-na-s6 60.98 122.19 SOURCE3 10 0.9634 +cc-na-s 59.10 125.66 SOURCE3 8 0.1880 +cc-na-sh 60.71 123.96 SOURCE3 10 0.3424 +cc-na-ss 61.34 120.10 CORR 44 +cd-na-cd 68.94 109.90 SOURCE3 109 1.5547 +cd-na-cl 53.10 124.61 SOURCE3 3 same_as_cc-na-cl +cd-na-f 64.60 118.03 SOURCE3 4 0.3081 +cd-na-hn 47.02 125.50 CORR 861 +cd-na-i 54.34 125.70 SOURCE3 6 0.7821 +cd-na-n2 66.83 122.96 SOURCE3 15 0.9350 +cd-na-n4 65.90 120.31 SOURCE3 10 3.4394 +cd-na-n 66.52 123.19 SOURCE3 13 0.3010 +cd-na-na 65.91 123.43 SOURCE3 23 0.2088 +cd-na-nc 66.41 126.22 CORR 124 +cd-na-nd 70.18 113.02 SOURCE3 38 2.2867 +cd-na-nh 66.23 122.25 SOURCE3 19 0.2010 +cd-na-no 65.40 121.78 SOURCE3 9 0.3521 +cd-na-o 69.01 125.21 SOURCE3 10 0.0124 +cd-na-oh 66.67 122.38 SOURCE3 10 0.1570 +cd-na-os 67.01 116.86 CORR 48 +cd-na-p2 75.29 125.86 SOURCE3 14 2.2993 +cd-na-p3 75.02 125.25 SOURCE3 8 0.1998 +cd-na-p4 81.11 127.73 SOURCE3 7 same_as_cc-na-p4 +cd-na-p5 76.81 124.70 SOURCE3 13 1.4225 +cd-na-s4 59.45 121.03 SOURCE3 10 0.5589 +cd-na-s6 60.98 122.19 SOURCE3 10 0.9634 +cd-na-s 59.10 125.66 SOURCE3 8 0.1880 +cd-na-sh 60.71 123.96 SOURCE3 10 0.3424 +cd-na-ss 61.34 120.10 CORR 44 +cl-na-cl 48.73 122.80 SOURCE3 1 +cl-na-nc 55.70 119.36 SOURCE3 4 1.7128 +cl-na-nd 55.70 119.36 SOURCE3 4 same_as_cl-na-nc +cl-na-os 58.63 106.58 SOURCE3 1 0.0000 +cl-na-p2 68.67 121.29 SOURCE3 1 +cl-na-pc 69.19 120.51 SOURCE3 3 2.1985 +cl-na-pd 69.19 120.51 SOURCE3 3 same_as_cl-na-pc +cl-na-ss 56.71 111.91 SOURCE3 1 0.0000 +f -na-f 62.22 120.20 SOURCE3 1 +f -na-nc 66.64 118.05 SOURCE3 4 1.7931 +f -na-nd 66.64 118.05 SOURCE3 4 same_as_f-na-nc +f -na-os 69.15 103.86 SOURCE3 1 0.0000 +f -na-p2 75.54 119.95 SOURCE3 1 +f -na-pc 76.37 119.10 SOURCE3 3 2.3967 +f -na-pd 76.37 119.10 SOURCE3 3 same_as_f-na-pc +f -na-ss 63.34 108.01 SOURCE3 1 0.0000 +hn-na-hn 39.83 116.80 SOURCE3 1 +hn-na-n 50.90 111.26 SOURCE4 5 1.1280 +hn-na-nc 50.00 119.61 SOURCE3 16 1.8079 +hn-na-nd 50.00 119.61 SOURCE3 16 1.8079 +hn-na-os 51.44 101.41 SOURCE3 7 3.0814 +hn-na-p2 51.02 122.52 SOURCE3 1 +hn-na-pc 51.81 121.48 SOURCE3 3 2.9355 +hn-na-pd 51.81 121.48 SOURCE3 3 same_as_hn-na-pc +hn-na-ss 42.24 113.95 SOURCE3 1 0.0000 +i -na-i 58.32 124.20 SOURCE3 1 +i -na-nc 56.94 120.03 SOURCE3 4 2.0032 +i -na-nd 56.94 120.03 SOURCE3 4 same_as_i-na-nc +i -na-os 59.85 109.91 SOURCE3 1 0.0000 +i -na-p2 73.36 122.28 SOURCE3 1 +i -na-pc 73.81 121.40 SOURCE3 3 2.4763 +i -na-pd 73.81 121.40 SOURCE3 3 same_as_i-na-pc +i -na-ss 59.04 118.40 SOURCE3 1 0.0000 +n2-na-n2 70.35 116.71 SOURCE3 1 +n2-na-nc 69.85 119.96 SOURCE3 4 4.5041 +n2-na-nd 69.85 119.96 SOURCE3 4 same_as_n2-na-nc +n2-na-os 70.33 111.53 SOURCE3 1 0.0000 +n2-na-p2 77.46 124.88 SOURCE3 1 +n2-na-pc 78.60 123.18 SOURCE3 3 4.7947 +n2-na-pd 78.60 123.18 SOURCE3 3 same_as_n2-na-pc +n2-na-ss 61.71 124.64 SOURCE3 1 0.0000 +n3-na-n3 65.77 124.00 SOURCE3 1 +n4-na-n4 68.57 111.70 SOURCE3 1 +n4-na-nc 69.09 116.44 SOURCE3 4 3.6604 +n4-na-nd 69.09 116.44 SOURCE3 4 same_as_n4-na-nc +n4-na-os 71.61 102.97 SOURCE3 1 0.0000 +n4-na-p2 77.04 123.56 SOURCE3 1 +n4-na-pc 78.10 121.98 SOURCE3 3 4.4884 +n4-na-pd 78.10 121.98 SOURCE3 3 same_as_n4-na-pc +na-na-na 66.77 123.60 SOURCE3 1 +na-na-nc 69.08 119.64 SOURCE3 4 1.6920 +na-na-nd 69.08 119.64 SOURCE3 4 same_as_na-na-nc +na-na-os 70.25 109.47 SOURCE3 1 0.0000 +na-na-p2 78.07 121.72 SOURCE3 1 +na-na-pc 78.92 120.91 SOURCE3 3 2.3033 +na-na-pd 78.92 120.91 SOURCE3 3 same_as_na-na-pc +na-na-ss 63.50 116.50 SOURCE3 1 0.0000 +nc-na-nc 71.20 117.08 SOURCE3 31 1.8121 +nc-na-nd 69.53 122.77 SOURCE4 5 0.1352 +nc-na-nh 68.82 120.55 SOURCE3 8 1.1436 +nc-na-no 68.19 119.15 SOURCE3 4 1.6049 +nc-na-o 72.04 122.79 SOURCE3 6 1.3154 +nc-na-oh 69.71 119.22 SOURCE3 4 1.7201 +nc-na-os 68.30 119.65 SOURCE3 4 1.5019 +nc-na-p2 79.23 119.99 SOURCE3 4 3.6009 +nc-na-p3 78.72 120.07 SOURCE3 4 3.7188 +nc-na-p4 86.25 119.77 SOURCE3 3 0.3747 +nc-na-p5 80.84 118.95 SOURCE3 4 3.1194 +nc-na-pc 80.31 118.66 SOURCE3 27 1.5082 +nc-na-s4 61.52 119.20 SOURCE3 4 2.3841 +nc-na-s6 63.45 119.24 SOURCE3 4 2.2262 +nc-na-s 61.55 122.26 SOURCE3 4 0.9173 +nc-na-sh 63.29 120.50 SOURCE3 4 1.5016 +nc-na-ss 62.94 120.50 SOURCE3 4 1.5615 +nd-na-nd 71.20 117.08 SOURCE3 31 1.8121 +nd-na-nh 68.82 120.55 SOURCE3 8 same_as_nc-na-nh +nd-na-no 68.19 119.15 SOURCE3 4 same_as_nc-na-no +nd-na-o 72.04 122.79 SOURCE3 6 same_as_nc-na-o +nd-na-oh 69.71 119.22 SOURCE3 4 same_as_nc-na-oh +nd-na-os 68.30 119.65 SOURCE3 4 same_as_nc-na-os +nd-na-p2 79.23 119.99 SOURCE3 4 same_as_nc-na-p2 +nd-na-p3 78.72 120.07 SOURCE3 4 same_as_nc-na-p3 +nd-na-p4 86.25 119.77 SOURCE3 3 same_as_nc-na-p4 +nd-na-p5 80.84 118.95 SOURCE3 4 same_as_nc-na-p5 +nd-na-pd 80.31 118.66 SOURCE3 27 same_as_nc-na-pc +nd-na-s4 61.52 119.20 SOURCE3 4 same_as_nc-na-s4 +nd-na-s6 63.45 119.24 SOURCE3 4 same_as_nc-na-s6 +nd-na-s 61.55 122.26 SOURCE3 4 same_as_nc-na-s +nd-na-sh 63.29 120.50 SOURCE3 4 same_as_nc-na-sh +nd-na-ss 62.94 120.50 SOURCE3 4 same_as_nc-na-ss +nh-na-nh 66.77 123.60 SOURCE3 1 +nh-na-os 69.65 111.37 SOURCE3 1 0.0000 +nh-na-p2 78.35 120.86 SOURCE3 1 +nh-na-pc 79.10 120.38 SOURCE3 6 1.3513 +nh-na-pd 79.10 120.38 SOURCE3 6 same_as_nh-na-pc +nh-na-ss 64.66 112.35 SOURCE3 2 5.2951 +n -na-n 67.78 123.80 SOURCE3 1 +n -na-nc 69.61 119.85 SOURCE3 4 1.6156 +n -na-nd 69.61 119.85 SOURCE3 4 same_as_n-na-nc +no-na-no 65.22 122.80 SOURCE3 1 +no-na-os 70.30 106.55 SOURCE3 1 0.0000 +no-na-pc 78.65 120.11 SOURCE3 3 2.0821 +no-na-pd 78.65 120.11 SOURCE3 3 same_as_no-na-pc +n -na-os 72.34 104.71 SOURCE3 1 0.0000 +no-na-ss 63.49 114.95 SOURCE3 1 0.0000 +n -na-p2 78.46 121.35 SOURCE3 1 +n -na-pc 79.30 120.64 SOURCE3 3 2.0168 +n -na-pd 79.30 120.64 SOURCE3 3 same_as_n-na-pc +n -na-ss 63.84 116.10 SOURCE3 1 0.0000 +oh-na-oh 68.13 122.20 SOURCE3 1 +oh-na-p2 78.88 120.76 SOURCE3 1 +oh-na-pc 79.74 119.99 SOURCE3 3 2.1734 +oh-na-pd 79.74 119.99 SOURCE3 3 same_as_oh-na-pc +oh-na-ss 64.88 113.04 SOURCE3 1 0.0000 +o -na-o 74.03 126.20 SOURCE3 1 +o -na-os 70.76 118.39 SOURCE3 1 0.0000 +o -na-p2 79.51 122.80 SOURCE3 1 +o -na-pc 80.36 122.34 SOURCE3 3 1.2908 +o -na-pd 80.36 122.34 SOURCE3 3 same_as_o-na-pc +os-na-os 71.29 104.45 SOURCE3 2 0.0983 +os-na-p2 79.21 117.86 SOURCE3 1 0.0000 +os-na-p3 83.58 104.70 SOURCE3 1 0.0000 +os-na-p5 82.64 111.41 SOURCE3 1 0.0000 +os-na-pc 79.09 119.91 SOURCE3 3 1.9002 +os-na-pd 79.09 119.91 SOURCE3 3 same_as_os-na-pc +os-na-s4 64.81 105.88 SOURCE3 2 0.0000 +os-na-s6 64.80 112.00 SOURCE3 2 0.0000 +os-na-ss 65.33 109.64 SOURCE3 3 4.1395 +p2-na-p2 96.62 120.91 SOURCE3 1 +p2-na-p3 94.74 124.80 SOURCE3 1 +p2-na-p5 96.33 123.99 SOURCE3 1 +p2-na-pc 97.16 120.72 SOURCE3 3 0.2407 +p2-na-pd 97.16 120.72 SOURCE3 3 same_as_p2-na-pc +p2-na-s4 74.88 122.47 SOURCE3 1 +p2-na-s6 76.31 122.50 SOURCE3 1 +p2-na-s 75.69 121.85 SOURCE3 1 +p2-na-sh 76.68 121.75 SOURCE3 1 +p2-na-ss 76.38 121.88 SOURCE3 1 +p3-na-p3 93.72 126.60 SOURCE3 1 +p3-na-pc 95.76 123.32 SOURCE3 3 4.1781 +p3-na-pd 95.76 123.32 SOURCE3 3 same_as_p3-na-pc +p5-na-p5 97.06 124.60 SOURCE3 1 +p5-na-pc 97.33 122.69 SOURCE3 3 3.6738 +p5-na-pd 97.33 122.69 SOURCE3 3 same_as_p5-na-pc +p5-na-ss 78.22 118.52 SOURCE3 1 0.0000 +pc-na-pc 97.62 120.78 SOURCE3 27 1.6457 +pc-na-s4 75.52 121.51 SOURCE3 3 2.7242 +pc-na-s6 76.99 121.55 SOURCE3 3 2.7065 +pc-na-s 76.17 121.47 SOURCE3 3 1.0668 +pc-na-sh 77.28 121.08 SOURCE3 3 1.8942 +pc-na-ss 76.97 121.20 SOURCE3 3 1.9295 +pd-na-pd 97.62 120.78 SOURCE3 27 same_as_pc-na-pc +pd-na-s4 75.52 121.51 SOURCE3 3 same_as_pc-na-s4 +pd-na-s6 76.99 121.55 SOURCE3 3 same_as_pc-na-s6 +pd-na-s 76.17 121.47 SOURCE3 3 same_as_pc-na-s +pd-na-sh 77.28 121.08 SOURCE3 3 same_as_pc-na-sh +pd-na-ss 76.97 121.20 SOURCE3 3 same_as_pc-na-ss +py-na-py 122.69 78.25 SOURCE3 1 0.0000 +s4-na-s4 58.05 124.20 SOURCE3 1 +s4-na-s6 62.00 112.86 SOURCE3 1 +s4-na-ss 62.16 111.92 SOURCE3 1 0.0000 +s6-na-s6 60.51 123.20 SOURCE3 1 +s6-na-ss 61.44 119.10 SOURCE3 1 0.0000 +sh-na-sh 60.38 124.60 SOURCE3 1 +sh-na-ss 61.63 118.79 SOURCE3 1 0.0000 +s -na-s 58.55 126.00 SOURCE3 1 +s -na-ss 62.52 112.49 SOURCE3 1 0.0000 +ss-na-ss 62.90 113.24 SOURCE3 2 6.6084 +sy-na-sy 60.51 123.20 SOURCE3 1 +ca-nb-ca 68.59 115.86 SOURCE3 46 1.1645 +ca-nb-cp 68.01 118.04 SOURCE4 58 0.7819 +ca-nb-cq 68.01 118.04 SOURCE4 58 same as ca-nb-cp +ca-nb-nb 69.37 118.89 SOURCE3 10 0.6031 +cp-nb-nb 68.79 121.11 SOURCE4 12 0.4315 +nb-nb-nb 70.44 121.04 SOURCE3 1 0.0000 +br-n -br 66.59 116.20 SOURCE3 1 0.0000 +br-n -c 61.85 120.77 SOURCE3 5 2.6390 +br-n -ca 62.07 118.19 SOURCE3 1 +br-n -cc 62.34 118.19 SOURCE3 1 same_as_br-n-cd +br-n -cd 62.34 118.19 SOURCE3 1 0.0000 +c1-n -c1 73.52 102.69 SOURCE3 1 +c1-n -ca 65.90 118.88 SOURCE3 1 +c1-n -cc 67.02 118.88 SOURCE3 1 same_as_c1-n-cd +c1-n -cd 67.02 118.88 SOURCE3 1 0.0000 +c2-n -c2 65.18 116.75 SOURCE3 1 0.0000 +c2-n -c3 63.06 119.98 SOURCE4 23 2.3373 +c2-n -ca 64.88 116.54 SOURCE3 1 +c2-n -cc 65.85 116.54 SOURCE3 1 same_as_c2-n-cd +c2-n -cd 65.85 116.54 SOURCE3 1 0.0000 +c2-n -hn 47.33 118.36 SOURCE4 40 1.8005 +c3-n -c3 63.13 115.56 SOURCE4 392 2.0191 +c3-n -ca 62.76 119.96 SOURCE4 165 2.0808 +c3-n -cc 63.33 121.00 CORR 267 +c3-n -cd 63.33 121.00 CORR 267 +c3-n -cy 62.51 117.11 SOURCE4 49 1.0344 +c3-n -hn 46.04 116.78 SOURCE3 39 2.1985 +c3-n -n2 64.89 121.68 SOURCE4 52 1.3175 +c3-n -n 66.40 114.82 SOURCE4 9 0.7008 +c3-n -nc 66.97 115.21 CORR 48 +c3-n -nd 66.97 115.21 CORR 48 +c3-n -oh 66.88 113.05 SOURCE4 31 0.8144 +c3-n -os 66.99 112.65 SOURCE4 16 1.5399 +c3-n -sy 60.53 121.27 SOURCE4 5 1.1298 +ca-n -ca 64.31 117.39 SOURCE4 39 1.6465 +ca-n -cc 66.19 114.06 CORR 34 +ca-n -cd 66.19 114.06 CORR 34 +ca-n -cl 57.24 117.72 SOURCE3 1 +ca-n -f 64.62 114.92 SOURCE3 1 +ca-n -hn 47.36 115.94 SOURCE4 537 1.8890 +ca-n -i 56.58 119.30 SOURCE3 1 +ca-n -n2 65.72 122.17 SOURCE4 5 0.2545 +ca-n -n4 64.15 122.98 SOURCE3 1 +ca-n -n 66.30 118.54 SOURCE4 21 0.3399 +ca-n -na 66.33 119.31 SOURCE4 16 0.3168 +ca-n -nc 68.25 114.36 CORR 6 +ca-n -nd 68.25 114.36 CORR 6 +ca-n -nh 66.60 116.45 SOURCE3 1 +ca-n -p2 79.60 112.32 SOURCE3 1 +ca-n -p3 74.22 125.11 SOURCE3 1 +ca-n -s4 59.97 118.40 SOURCE3 1 +ca-n -s6 62.01 117.32 SOURCE3 1 +ca-n -ss 62.15 116.60 SOURCE3 1 +c -n -c1 68.47 117.04 SOURCE3 1 0.0000 +c -n -c2 65.09 122.15 SOURCE3 9 5.1016 +c -n -c3 63.92 121.35 SOURCE3 54 2.3808 +c3-nc-cd 67.60 109.51 SOURCE3 9 5.4142 +c -n -c 65.33 127.14 SOURCE4 514 2.0111 +c -n -ca 64.29 123.71 SOURCE3 10 3.8159 +ca-nc-ca 70.73 109.95 SOURCE3 1 +ca-nc-cd 72.43 104.94 CORR 437 +ca-nc-n 73.68 104.69 CORR 2 +ca-nc-na 74.57 102.74 CORR 14 +ca-nc-os 73.08 104.48 CORR 10 +ca-nc-ss 67.84 116.29 SOURCE3 1 +c -n -cc 65.24 124.19 SOURCE3 57 2.2262 +c -nc-ca 66.11 120.66 CORR 2 +cc-n -cc 68.80 108.92 SOURCE3 11 0.3167 +cc-nc-cc 70.50 104.34 CORR 6 +cc-nc-cd 71.08 105.67 CORR 1240 +c -nc-cd 66.18 120.48 CORR 138 +cc-n -cl 57.67 117.72 SOURCE3 1 same_as_cd-n-cl +cc-nc-na 73.38 102.97 SOURCE3 1 0.0000 +cc-nc-nd 72.54 107.94 SOURCE3 6 1.4052 +c -n -cd 65.24 124.19 SOURCE3 57 2.2262 +cd-nc-cd 68.53 117.28 CORR 17 +cd-nc-n 69.66 117.19 CORR 64 +cd-nc-na 74.24 103.73 SOURCE3 122 2.3292 +cd-nc-nc 71.99 107.88 CORR 355 +cd-nc-os 73.04 104.66 CORR 116 +cd-nc-ss 70.36 108.15 CORR 45 +c -n -ce 62.21 131.83 SOURCE4 146 1.3048 +cc-n -f 65.61 114.92 SOURCE3 1 same_as_cd-n-f +cc-n -hn 47.99 119.14 CORR 276 +cc-n -i 56.61 119.30 SOURCE3 1 same_as_cd-n-i +c -n -cl 58.34 116.35 SOURCE4 11 0.6829 +cc-n -n2 70.09 110.87 SOURCE3 1 same_as_cd-n-n2 +cc-n -n 66.53 121.37 SOURCE3 1 same_as_cd-n-n +cc-n -na 67.87 117.57 SOURCE3 1 same_as_cd-n-na +cc-n -nc 70.08 112.03 CORR 14 +cc-n -nh 67.30 117.52 SOURCE3 1 same_as_cd-n-nh +cc-n -no 66.40 115.92 SOURCE3 1 same_as_cd-n-no +cc-n -o 70.07 120.54 SOURCE3 1 same_as_cd-n-o +cc-n -oh 67.32 118.15 SOURCE3 1 same_as_cd-n-oh +cc-n -os 68.06 115.56 SOURCE3 1 same_as_cd-n-os +cc-n -p2 80.17 112.32 SOURCE3 1 same_as_cd-n-p2 +cc-n -p3 74.70 125.11 SOURCE3 1 same_as_cd-n-p3 +cc-n -p5 78.11 121.00 SOURCE3 1 same_as_cd-n-p5 +cc-n -s4 60.34 118.40 SOURCE3 1 same_as_cd-n-s4 +cc-n -s6 62.48 117.32 SOURCE3 1 same_as_cd-n-s6 +cc-n -s 60.78 118.29 SOURCE3 1 same_as_cd-n-s +cc-n -sh 61.64 119.13 SOURCE3 1 same_as_cd-n-sh +cc-n -ss 62.62 116.60 SOURCE3 2 same_as_cd-n-ss +c -n -cx 64.22 122.07 SOURCE4 11 1.9478 +c -n -cy 72.26 94.23 SOURCE4 270 1.3777 +cd-n -cd 68.80 108.92 SOURCE3 11 same_as_cc-n-cc +cd-n -cl 57.67 117.72 SOURCE3 1 0.0000 +cd-n -f 65.61 114.92 SOURCE3 1 0.0000 +cd-n -hn 47.99 119.14 CORR 276 +cd-n -i 56.61 119.30 SOURCE3 1 0.0000 +cd-n -n2 70.09 110.87 SOURCE3 1 0.0000 +cd-n -n 66.53 121.37 SOURCE3 1 0.0000 +cd-n -na 67.87 117.57 SOURCE3 1 0.0000 +cd-n -nd 70.08 112.03 CORR 14 +cd-n -nh 67.30 117.52 SOURCE3 1 0.0000 +cd-n -no 66.40 115.92 SOURCE3 1 0.0000 +cd-n -o 70.07 120.54 SOURCE3 1 0.0000 +cd-n -oh 67.32 118.15 SOURCE3 1 0.0000 +cd-n -os 68.06 115.56 SOURCE3 1 0.0000 +cd-n -p2 80.17 112.32 SOURCE3 1 0.0000 +cd-n -p3 74.70 125.11 SOURCE3 1 0.0000 +cd-n -p5 78.11 121.00 SOURCE3 1 0.0000 +cd-n -s4 60.34 118.40 SOURCE3 1 0.0000 +cd-n -s6 62.48 117.32 SOURCE3 1 0.0000 +cd-n -s 60.78 118.29 SOURCE3 1 0.0000 +cd-n -sh 61.64 119.13 SOURCE3 1 0.0000 +cd-n -ss 62.62 116.60 SOURCE3 2 1.8318 +ce-n -cy 64.70 111.89 CORR 152 +c -n -f 68.30 108.63 SOURCE3 3 4.6785 +cf-n -cy 64.70 111.89 CORR 152 +c -n -hn 49.21 118.46 SOURCE3 157 2.4094 +c -n -i 56.34 120.38 SOURCE3 5 2.1600 +cl-n -cl 54.70 111.69 SOURCE3 1 0.0000 +c -n -n2 68.06 120.59 SOURCE3 9 3.2410 +c -n -n3 67.13 120.43 SOURCE3 5 0.9481 +c -n -n4 68.85 112.32 SOURCE3 5 1.2622 +c -n -n 68.18 118.42 SOURCE3 10 2.8922 +c -n -na 68.25 119.20 SOURCE3 11 2.3032 +na-nc-nd 75.97 105.47 SOURCE3 6 0.6349 +c -n -nc 67.16 125.19 CORR 84 +nc-nc-nd 73.11 111.29 CORR 61 +c -n -nd 67.16 125.19 CORR 84 +nd-nc-os 74.42 107.22 SOURCE3 3 0.4707 +c -n -nh 68.02 117.81 SOURCE4 21 1.5935 +c -n -no 66.47 118.16 SOURCE3 4 5.4870 +c -n -o 71.64 118.90 SOURCE3 9 5.4085 +c -n -oh 69.53 113.39 SOURCE3 6 1.3345 +c -n -os 69.60 113.14 SOURCE3 7 3.0839 +c -n -p2 76.53 124.56 SOURCE3 8 3.6907 +c -n -p3 75.82 122.54 SOURCE3 9 4.4802 +c -n -p4 76.84 123.44 SOURCE3 1 0.0000 +c -n -p5 76.23 128.50 SOURCE4 6 0.5353 +c -n -pc 77.00 122.23 SOURCE3 3 2.8787 +c -n -pd 77.00 122.23 SOURCE3 3 same_as_c-n-pc +c -n -s4 60.09 120.41 SOURCE3 4 3.1760 +c -n -s6 60.86 125.01 SOURCE4 13 1.6314 +c -n -s 59.04 126.55 SOURCE3 3 4.3365 +c -n -sh 61.87 119.54 SOURCE3 4 1.7681 +c -n -ss 61.97 120.37 SOURCE3 7 1.4450 +c -n -sy 60.91 124.81 SOURCE4 51 1.0517 +cx-n -hn 46.26 118.58 SOURCE4 5 0.3288 +cx-n -os 97.40 54.04 SOURCE3 1 0.0000 +cy-n -hn 45.34 119.00 SOURCE4 65 1.3840 +c3-nd-cc 67.60 109.51 SOURCE3 9 same_as_c3-nc-cd +ca-nd-ca 70.73 109.95 SOURCE3 1 same_as_ca-nc-ca +ca-nd-cc 72.43 104.94 CORR 437 +ca-nd-n 73.68 104.69 CORR 2 +ca-nd-na 74.57 102.74 CORR 14 +ca-nd-nc 73.55 108.41 SOURCE4 9 0.1575 +ca-nd-os 73.08 104.48 CORR 10 +ca-nd-ss 67.84 116.29 SOURCE3 1 same_as_ca-nc-ss +c -nd-ca 66.11 120.66 CORR 2 +c -nd-cc 66.18 120.48 CORR 138 +cc-nd-cc 68.53 117.28 CORR 17 +cc-nd-cd 71.08 105.67 CORR 1240 +cc-nd-n 69.66 117.19 CORR 64 +cc-nd-na 74.24 103.73 SOURCE3 122 2.3292 +cc-nd-nd 71.99 107.88 CORR 355 +cc-nd-os 73.04 104.66 CORR 116 +cc-nd-ss 70.36 108.15 CORR 45 +cd-nd-cd 70.50 104.34 CORR 6 +cd-nd-na 73.38 102.97 SOURCE3 1 same_as_cc-nc-na +cd-nd-nc 72.54 107.94 SOURCE3 6 1.4052 +na-nd-nc 75.97 105.47 SOURCE3 6 0.6349 +nc-nd-nd 73.11 111.29 CORR 61 +nc-nd-os 74.42 107.22 SOURCE3 3 same_as_nd-nc-os +c1-ne-ca 60.41 150.84 CORR 9 +c1-ne-cg 66.00 140.00 SOURCE2 1 0.0000 +c2-ne-ca 66.09 120.84 CORR 55 +c2-ne-ce 67.33 118.17 SOURCE3 3 1.2374 +c2-ne-cg 68.36 123.58 SOURCE4 12 0.8560 +c2-ne-n2 74.56 113.31 SOURCE3 1 +c2-ne-ne 69.17 110.86 SOURCE3 7 4.5874 +c2-ne-p2 80.83 134.03 SOURCE3 1 +c2-ne-pe 79.24 120.52 SOURCE3 8 8.1381 +c2-ne-px 80.57 117.75 SOURCE3 5 0.8581 +c2-ne-py 84.33 117.04 SOURCE3 3 1.4398 +c2-ne-sx 60.95 111.98 SOURCE3 3 0.4090 +c2-ne-sy 61.78 118.92 CORR 9 +ca-ne-cf 65.56 121.98 CORR 15 +ca-ne-n2 69.73 114.06 CORR 11 +ca-ne-nf 69.69 115.12 CORR 44 +ca-ne-o 71.10 113.96 SOURCE3 3 1.1253 +ca-ne-p2 83.08 118.09 SOURCE3 1 0.0000 +ca-ne-s 65.75 120.11 SOURCE3 1 0.0000 +c -ne-c2 67.85 118.53 CORR 6 +ce-ne-n2 71.16 111.19 SOURCE3 1 0.0000 +ce-ne-o 72.26 112.16 SOURCE3 1 0.0000 +ce-ne-p2 83.85 117.02 SOURCE3 1 0.0000 +ce-ne-s 67.15 116.28 SOURCE3 1 0.0000 +cg-ne-n1 71.71 120.20 SOURCE2 1 0.0000 +cg-ne-n2 73.16 113.39 SOURCE3 1 0.0000 +cg-ne-o 74.43 114.70 SOURCE2 1 0.0000 +cg-ne-p2 84.75 119.57 SOURCE3 1 0.0000 +cg-ne-s 68.28 117.70 SOURCE3 1 0.0000 +c -ne-sy 61.66 116.05 SOURCE4 6 1.2661 +n2-ne-n2 78.59 107.22 SOURCE3 1 +n2-ne-ne 70.94 110.72 SOURCE3 9 6.1488 +n2-ne-o 78.09 114.10 SOURCE3 1 0.0000 +n2-ne-p2 91.59 109.66 SOURCE3 1 +n2-ne-pe 84.18 112.15 SOURCE3 7 6.5273 +n2-ne-px 83.20 115.97 SOURCE3 3 1.9854 +n2-ne-py 87.34 114.60 SOURCE3 3 2.9261 +n2-ne-s 71.27 115.90 SOURCE3 1 0.0000 +n2-ne-sx 63.80 107.29 SOURCE3 1 0.0000 +n2-ne-sy 65.46 111.21 SOURCE3 1 0.0000 +ne-ne-o 72.28 110.45 SOURCE3 10 1.8535 +ne-ne-p2 85.32 114.39 SOURCE3 6 4.0528 +ne-ne-s 67.59 115.95 SOURCE3 6 3.4604 +o -ne-o 76.91 124.09 SOURCE3 2 8.7534 +o -ne-pe 78.32 132.32 SOURCE3 11 23.9559 +o -ne-px 86.11 110.62 SOURCE3 1 0.0000 +o -ne-py 90.01 110.79 SOURCE3 4 1.6818 +o -ne-s 71.99 117.19 SOURCE3 2 0.0225 +o -ne-sx 63.79 108.92 SOURCE3 1 0.0000 +o -ne-sy 66.05 111.34 SOURCE3 1 0.0000 +p2-ne-pe 104.56 116.81 SOURCE3 1 0.0000 +p2-ne-px 100.10 128.35 SOURCE3 1 0.0000 +p2-ne-py 105.15 123.47 SOURCE3 1 0.0000 +p2-ne-sx 80.48 112.12 SOURCE3 1 0.0000 +p2-ne-sy 81.80 115.73 SOURCE3 1 0.0000 +pe-ne-s 83.52 115.73 SOURCE3 1 0.0000 +px-ne-s 78.54 131.84 SOURCE3 1 0.0000 +py-ne-s 86.30 116.18 SOURCE3 4 3.7135 +s -ne-s 68.65 120.87 SOURCE3 1 0.0000 +s -ne-sx 63.66 112.96 SOURCE3 1 0.0000 +s -ne-sy 63.94 119.63 SOURCE3 1 0.0000 +c1-nf-ca 60.41 150.84 CORR 9 +c1-nf-ch 66.00 140.00 SOURCE2 1 same_as_c1-ne-cg +c2-nf-ca 66.09 120.84 CORR 55 +c2-nf-cf 67.33 118.17 SOURCE3 3 same_as_c2-ne-ce +c2-nf-n2 74.56 113.31 SOURCE3 1 same_as_c2-ne-n2 +c2-nf-nf 69.17 110.86 SOURCE3 7 same_as_c2-ne-ne +c2-nf-p2 80.83 134.03 SOURCE3 1 same_as_c2-ne-p2 +c2-nf-pf 79.24 120.52 SOURCE3 8 same_as_c2-ne-pe +c2-nf-px 80.57 117.75 SOURCE3 5 same_as_c2-ne-px +c2-nf-py 84.33 117.04 SOURCE3 3 same_as_c2-ne-py +c2-nf-sx 60.95 111.98 SOURCE3 3 same_as_c2-ne-sx +c2-nf-sy 61.78 118.92 CORR 9 +ca-nf-ce 65.56 121.98 CORR 15 +ca-nf-n2 69.73 114.06 CORR 11 +ca-nf-ne 69.69 115.12 CORR 44 +ca-nf-o 71.10 113.96 SOURCE3 3 same_as_ca-ne-o +ca-nf-p2 83.08 118.09 SOURCE3 1 same_as_ca-ne-p2 +ca-nf-s 65.75 120.11 SOURCE3 1 same_as_ca-ne-s +c -nf-c2 67.85 118.53 CORR 6 +cf-nf-n2 71.16 111.19 SOURCE3 1 same_as_ce-ne-n2 +cf-nf-o 72.26 112.16 SOURCE3 1 same_as_ce-ne-o +cf-nf-p2 83.85 117.02 SOURCE3 1 same_as_ce-ne-p2 +cf-nf-s 67.15 116.28 SOURCE3 1 same_as_ce-ne-s +ch-nf-n1 71.71 120.20 SOURCE2 1 same_as_cg-ne-n1 +ch-nf-n2 73.16 113.39 SOURCE3 1 same_as_cg-ne-n2 +ch-nf-o 74.43 114.70 SOURCE2 1 same_as_cg-ne-o +ch-nf-p2 84.75 119.57 SOURCE3 1 same_as_cg-ne-p2 +ch-nf-s 68.28 117.70 SOURCE3 1 same_as_cg-ne-s +f -n -f 67.90 102.98 SOURCE3 1 0.0000 +n2-nf-n2 78.59 107.22 SOURCE3 1 same_as_n2-ne-n2 +n2-nf-nf 70.94 110.72 SOURCE3 9 same_as_n2-ne-ne +n2-nf-o 78.09 114.10 SOURCE3 1 same_as_n2-ne-o +n2-nf-p2 91.59 109.66 SOURCE3 1 same_as_n2-ne-p2 +n2-nf-pf 84.18 112.15 SOURCE3 7 same_as_n2-ne-pe +n2-nf-px 83.20 115.97 SOURCE3 3 same_as_n2-ne-px +n2-nf-py 87.34 114.60 SOURCE3 3 same_as_n2-ne-py +n2-nf-s 71.27 115.90 SOURCE3 1 same_as_n2-ne-s +n2-nf-sx 63.80 107.29 SOURCE3 1 same_as_n2-ne-sx +n2-nf-sy 65.46 111.21 SOURCE3 1 same_as_n2-ne-sy +nf-nf-o 72.28 110.45 SOURCE3 10 same_as_ne-ne-o +nf-nf-p2 85.32 114.39 SOURCE3 6 same_as_ne-ne-p2 +nf-nf-s 67.59 115.95 SOURCE3 6 same_as_ne-ne-s +o -nf-o 76.91 124.09 SOURCE3 2 same_as_o-ne-o +o -nf-pf 78.32 132.32 SOURCE3 11 same_as_o-ne-pe +o -nf-px 86.11 110.62 SOURCE3 1 same_as_o-ne-px +o -nf-py 90.01 110.79 SOURCE3 4 same_as_o-ne-py +o -nf-s 71.99 117.19 SOURCE3 2 same_as_o-ne-s +o -nf-sx 63.79 108.92 SOURCE3 1 same_as_o-ne-sx +o -nf-sy 66.05 111.34 SOURCE3 1 same_as_o-ne-sy +p2-nf-pf 104.56 116.81 SOURCE3 1 same_as_p2-ne-pe +p2-nf-px 100.10 128.35 SOURCE3 1 same_as_p2-ne-px +p2-nf-py 105.15 123.47 SOURCE3 1 same_as_p2-ne-py +p2-nf-sx 80.48 112.12 SOURCE3 1 same_as_p2-ne-sx +p2-nf-sy 81.80 115.73 SOURCE3 1 same_as_p2-ne-sy +pf-nf-s 83.52 115.73 SOURCE3 1 same_as_pe-ne-s +px-nf-s 78.54 131.84 SOURCE3 1 same_as_px-ne-s +py-nf-s 86.30 116.18 SOURCE3 4 same_as_py-ne-s +s -nf-s 68.65 120.87 SOURCE3 1 same_as_s-ne-s +s -nf-sx 63.66 112.96 SOURCE3 1 same_as_s-ne-sx +s -nf-sy 63.94 119.63 SOURCE3 1 same_as_s-ne-sy +br-nh-br 67.09 106.27 SOURCE3 1 +br-nh-ca 62.04 111.88 SOURCE3 1 0.0000 +br-nh-hn 42.11 101.56 SOURCE3 1 0.0000 +c1-nh-c1 68.33 116.98 SOURCE3 1 0.0000 +c1-nh-c2 66.36 122.71 SOURCE4 5 1.0077 +c1-nh-ca 66.22 122.36 SOURCE3 3 1.2016 +c1-nh-hn 49.55 117.30 SOURCE4 8 0.7120 +c2-nh-c2 65.54 124.50 SOURCE4 43 1.7515 +c2-nh-c3 63.17 123.71 SOURCE3 8 3.5348 +c2-nh-ca 64.59 127.34 SOURCE4 97 2.4321 +c2-nh-cc 64.92 126.03 CORR 11 +c2-nh-cd 64.92 126.03 CORR 11 +c2-nh-cx 63.08 124.44 SOURCE4 10 1.6817 +c2-nh-hn 49.62 114.89 SOURCE4 1000 1.4571 +c2-nh-n2 68.36 120.00 SOURCE4 33 1.1823 +c2-nh-n3 67.57 116.98 SOURCE4 14 1.4183 +c2-nh-no 66.09 125.63 SOURCE4 7 0.7554 +c2-nh-oh 69.45 112.51 SOURCE4 12 1.1687 +c2-nh-os 69.27 112.93 SOURCE4 6 0.3945 +c2-nh-sy 61.76 121.13 SOURCE4 10 0.5133 +c3-nh-c3 63.53 114.44 SOURCE4 523 2.1428 +c3-nh-ca 64.56 117.77 SOURCE3 8 1.7521 +c3-nh-cc 64.17 119.23 CORR 163 +c3-nh-cd 64.17 119.23 CORR 163 +c3-nh-cf 63.47 119.92 SOURCE4 20 1.8571 +c3-nh-cz 63.01 125.51 SOURCE4 12 0.5177 +c3-nh-hn 46.46 114.95 SOURCE3 19 2.4787 +c3-nh-n2 67.89 112.35 SOURCE3 9 4.0058 +c3-nh-n 67.10 111.71 SOURCE4 6 2.4251 +c3-nh-na 66.92 112.43 SOURCE4 8 1.4219 +c3-nh-p2 77.12 123.35 SOURCE3 1 0.0000 +c3-nh-sy 61.91 116.12 SOURCE4 13 1.2830 +ca-nh-ca 64.34 127.46 SOURCE3 2 0.0002 +ca-nh-cc 63.77 129.77 CORR 38 +ca-nh-cd 63.77 129.77 CORR 38 +ca-nh-cl 57.67 113.15 SOURCE3 1 0.0000 +ca-nh-cx 63.11 123.63 SOURCE4 36 0.5899 +ca-nh-f 67.90 106.09 SOURCE3 3 1.0660 +ca-nh-hn 49.08 116.13 SOURCE4 1780 1.2853 +ca-nh-i 55.55 117.83 SOURCE3 1 0.0000 +ca-nh-n1 69.37 117.13 HF/6-31G* 1 +ca-nh-n2 67.82 121.11 SOURCE4 19 0.9700 +ca-nh-n3 68.18 114.21 SOURCE3 6 2.2412 +ca-nh-n4 68.56 108.94 SOURCE3 5 0.6562 +ca-nh-n 68.07 116.15 SOURCE4 12 0.8135 +ca-nh-na 68.58 114.54 SOURCE3 8 0.7807 +ca-nh-nh 68.49 114.87 SOURCE3 6 2.1432 +ca-nh-no 69.19 113.92 SOURCE3 4 2.9561 +ca-nh-o 69.64 121.92 SOURCE3 2 3.9630 +ca-nh-oh 69.15 112.80 SOURCE3 1 0.0000 +ca-nh-os 69.93 110.17 SOURCE3 3 0.6448 +ca-nh-p2 77.99 125.27 SOURCE3 8 5.1798 +ca-nh-p3 76.07 125.70 SOURCE3 3 5.7796 +ca-nh-p4 77.43 124.01 SOURCE3 3 2.5810 +ca-nh-p5 78.16 125.61 SOURCE3 3 0.5287 +ca-nh-s4 62.13 115.62 SOURCE3 3 0.3434 +ca-nh-s6 61.56 123.53 SOURCE4 33 2.0385 +ca-nh-s 59.38 122.54 SOURCE3 3 2.7001 +ca-nh-sh 61.78 121.41 SOURCE3 1 0.0000 +ca-nh-ss 61.75 121.50 SOURCE3 3 2.6255 +ca-nh-sy 60.64 125.26 SOURCE4 41 1.7517 +cc-nh-cx 63.09 123.72 CORR 58 +cc-nh-hn 48.86 117.16 SOURCE3 11 2.6137 +cc-nh-n2 68.23 119.66 SOURCE4 5 1.3903 +cc-nh-sy 61.22 122.91 SOURCE4 23 1.2029 +cd-nh-cx 63.09 123.72 CORR 58 +cd-nh-hn 48.86 117.16 SOURCE3 11 2.6137 +ce-nh-hn 48.38 115.62 CORR 203 +ce-nh-o 66.85 129.43 CORR 2 +ce-nh-sy 63.58 112.97 SOURCE4 7 1.0636 +cf-nh-hn 48.38 115.62 CORR 203 +cf-nh-o 66.85 129.43 CORR 2 +cl-nh-cl 54.43 106.60 SOURCE3 1 +cl-nh-hn 40.07 104.14 SOURCE3 1 0.0000 +cx-nh-cx 86.53 62.02 SOURCE4 45 0.6189 +cx-nh-hn 45.79 118.89 SOURCE4 8 0.1391 +cz-nh-hn 48.79 121.24 SOURCE4 40 0.5682 +f -nh-f 66.93 101.70 SOURCE3 1 0.0000 +f -nh-hn 49.80 101.23 SOURCE3 1 0.0000 +hn-nh-hn 40.05 114.85 SOURCE4 1108 2.0811 +hn-nh-i 36.55 107.57 SOURCE3 1 0.0000 +hn-nh-n1 52.31 110.57 HF/6-31G* 1 +hn-nh-n2 50.08 118.22 SOURCE4 75 2.3319 +hn-nh-n3 50.05 109.12 SOURCE3 5 2.3680 +hn-nh-n4 49.69 104.40 SOURCE3 3 0.5056 +hn-nh-n 50.89 107.96 SOURCE4 16 1.2025 +hn-nh-na 50.95 107.91 SOURCE3 26 1.5528 +hn-nh-nh 50.32 110.64 SOURCE4 8 1.3390 +hn-nh-no 50.99 109.93 SOURCE4 7 0.2027 +hn-nh-o 52.99 116.45 SOURCE3 2 0.6063 +hn-nh-oh 51.13 106.55 SOURCE4 8 0.4590 +hn-nh-os 51.51 104.76 SOURCE3 3 0.4883 +hn-nh-p2 54.38 118.18 SOURCE3 21 3.6927 +hn-nh-p3 53.06 116.19 SOURCE3 3 3.0539 +hn-nh-p4 54.74 112.60 SOURCE3 3 0.8237 +hn-nh-p5 55.35 115.26 SOURCE3 3 0.9168 +hn-nh-s4 43.06 107.48 SOURCE3 3 1.3960 +hn-nh-s 40.81 114.37 SOURCE3 1 0.0000 +hn-nh-s6 44.04 109.98 SOURCE4 29 0.7478 +hn-nh-sh 43.27 112.25 SOURCE3 1 0.0000 +hn-nh-ss 42.95 113.89 SOURCE3 3 1.4030 +hn-nh-sy 43.28 111.23 SOURCE4 62 1.1413 +i -nh-i 59.80 115.82 SOURCE3 1 +n1-nh-n1 75.13 106.71 HF/6-31G* 1 +n2-nh-n2 70.76 117.50 SOURCE3 2 1.1907 +n2-nh-n3 69.63 115.54 SOURCE3 1 0.0000 +n2-nh-o 70.40 126.06 SOURCE3 1 0.0000 +n3-nh-n3 69.52 110.98 SOURCE3 1 0.0000 +n4-nh-n4 68.15 108.36 SOURCE3 1 0.0000 +na-nh-na 70.14 112.01 SOURCE3 1 0.0000 +hn-n -hn 39.73 117.85 SOURCE3 15 2.3694 +nh-nh-nh 70.07 112.23 SOURCE3 1 0.0000 +hn-n -i 36.08 117.24 SOURCE3 2 0.4435 +hn-n -n2 49.62 118.33 SOURCE3 5 2.2377 +hn-n -n3 48.69 117.22 SOURCE4 37 1.3737 +hn-n -n4 48.90 112.68 SOURCE3 3 1.9746 +hn-n -n 50.14 113.12 SOURCE3 7 3.2954 +hn-n -na 50.40 113.55 SOURCE3 8 1.9324 +hn-n -nc 50.74 115.24 SOURCE4 10 0.4966 +hn-n -nh 49.74 113.13 SOURCE4 12 1.2125 +hn-n -no 48.71 110.11 SOURCE3 1 0.0000 +hn-n -o 53.83 116.32 SOURCE3 2 0.0175 +n -nh-o 72.07 115.63 SOURCE3 1 +hn-n -oh 50.33 110.71 SOURCE4 46 1.1278 +no-nh-no 72.07 108.55 SOURCE3 1 0.0000 +hn-n -os 50.52 109.82 SOURCE4 12 0.6996 +hn-n -p2 52.51 118.05 SOURCE3 7 3.0564 +hn-n -p3 50.93 119.63 SOURCE3 2 0.0000 +hn-n -p4 53.00 115.71 SOURCE3 1 0.0000 +hn-n -p5 54.50 113.20 SOURCE4 6 1.0341 +hn-n -s4 41.18 112.46 SOURCE3 1 0.0000 +hn-n -s 41.14 114.92 SOURCE3 2 0.0260 +hn-n -s6 43.06 112.18 SOURCE4 6 0.6101 +hn-n -sh 42.19 114.91 SOURCE3 1 0.0000 +hn-n -ss 42.36 115.60 SOURCE3 3 0.6414 +hn-n -sy 43.02 112.34 SOURCE4 38 0.6039 +oh-nh-oh 72.15 106.27 SOURCE3 1 +o -nh-o 72.24 128.06 SOURCE3 1 +os-nh-os 72.41 105.27 SOURCE3 1 +p2-nh-p2 98.07 127.33 SOURCE3 2 2.7857 +p3-nh-p3 96.03 125.08 SOURCE3 1 +p5-nh-p5 104.72 112.76 SOURCE3 1 +s4-nh-s4 62.56 112.39 SOURCE3 1 +s6-nh-s6 62.35 120.27 SOURCE3 1 +sh-nh-sh 62.26 119.00 SOURCE3 1 +s -nh-s 59.67 118.73 SOURCE3 1 0.0000 +ss-nh-ss 62.19 119.25 SOURCE3 1 +i -n -i 60.66 118.20 SOURCE3 1 0.0000 +n2-n -n2 70.16 116.89 SOURCE3 1 0.0000 +n3-n -n3 68.02 117.94 SOURCE3 1 0.0000 +n4-n -n4 68.42 112.69 SOURCE3 1 0.0000 +na-n -na 69.61 117.38 SOURCE3 1 0.0000 +nc-n -nc 71.04 116.41 CORR 2 +nc-n -p2 80.69 117.21 CORR 2 +nc-n -pc 80.42 117.21 CORR 2 +nd-n -nd 71.04 116.41 CORR 2 +nd-n -p2 80.69 117.21 CORR 2 +nd-n -pd 80.42 117.21 CORR 2 +nh-n -nh 69.10 115.18 SOURCE3 1 0.0000 +n -n -n 69.89 114.62 SOURCE3 1 0.0000 +no-n -no 68.52 108.66 SOURCE3 1 0.0000 +br-no-o 58.48 113.19 SOURCE3 2 0.0000 +c1-no-o 71.34 116.63 SOURCE3 6 0.0000 +c2-no-o 69.87 116.87 SOURCE3 8 0.4200 +c3-no-o 66.96 116.56 SOURCE3 6 0.3959 +ca-no-o 68.74 118.10 SOURCE3 10 1.1524 +cc-no-o 70.34 117.52 SOURCE4 198 0.6255 +cl-no-o 57.30 115.08 SOURCE3 2 0.0000 +c -no-o 67.10 115.26 SOURCE3 1 +hn-no-o 55.31 115.49 SOURCE3 2 0.0000 +oh-n -oh 72.05 107.26 SOURCE3 1 0.0000 +i -no-o 54.60 116.31 SOURCE3 2 0.0000 +n1-no-o 73.78 115.00 HF/6-31G* 1 +n2-no-o 65.79 115.10 SOURCE2 2 2.4000 +n3-no-o 72.01 115.56 SOURCE3 6 0.6427 +n4-no-o 72.87 109.00 SOURCE3 2 0.0000 +na-no-o 72.24 115.49 SOURCE3 18 0.5640 +nh-no-o 74.08 115.71 SOURCE3 8 0.4811 +n -no-o 71.67 115.41 SOURCE3 8 0.3748 +no-no-o 59.92 112.38 SOURCE3 4 0.0000 +o -n -o 73.39 128.61 SOURCE3 3 1.0626 +o -no-o 77.15 125.13 SOURCE4 461 0.7605 +o -no-oh 74.09 114.70 SOURCE3 2 0.0000 +o -no-os 73.71 114.01 SOURCE3 8 0.9778 +o -no-p2 82.07 117.38 SOURCE3 20 0.8083 +o -no-p3 77.73 116.78 SOURCE3 6 0.4929 +o -no-p4 76.69 116.64 SOURCE3 6 0.0089 +o -no-p5 78.18 116.69 SOURCE3 8 0.4507 +o -no-s4 57.15 114.49 SOURCE3 6 0.5674 +o -no-s6 57.79 114.39 SOURCE3 6 0.8311 +o -no-s 64.05 119.81 SOURCE3 4 0.0042 +o -no-sh 62.94 116.10 SOURCE3 2 0.0000 +o -no-ss 62.27 115.58 SOURCE3 6 0.5860 +os-n -os 72.28 106.53 SOURCE3 1 0.0000 +p2-n -p2 98.03 119.62 SOURCE3 1 +p3-n -p3 100.67 108.73 SOURCE3 3 0.2591 +p4-n -p4 102.85 108.55 SOURCE3 1 +p5-n -p5 108.79 99.99 SOURCE3 1 +pc-n -pc 97.64 119.62 SOURCE3 1 0.0000 +pd-n -pd 97.64 119.62 SOURCE3 1 same_as_pc-n-pc +s4-n -s4 61.03 113.75 SOURCE3 1 0.0000 +s6-n -s6 61.82 119.68 SOURCE3 1 0.0000 +sh-n -sh 61.53 119.03 SOURCE3 1 0.0000 +s -n -s 58.48 126.00 SOURCE3 1 +ss-n -ss 62.06 118.49 SOURCE3 1 0.0000 +br-oh-ho 42.15 101.60 SOURCE3 1 0.0000 +c1-oh-ho 50.20 108.76 SOURCE3 1 0.0000 +c2-oh-ho 49.91 108.98 SOURCE3 6 2.2379 +c3-oh-ho 47.09 108.16 SOURCE3 42 1.3034 +ca-oh-ho 48.85 109.47 SOURCE3 7 1.0405 +cc-oh-ho 49.96 107.06 CORR 117 +cd-oh-ho 49.96 107.06 CORR 117 +ce-oh-ho 49.85 106.95 CORR 34 +cf-oh-ho 49.85 106.95 CORR 34 +c -oh-ho 51.19 107.37 SOURCE3 34 1.6830 +cl-oh-ho 40.51 102.40 SOURCE2 1 0.0000 +cx-oh-ho 49.64 106.17 SOURCE3 3 0.0644 +cy-oh-ho 47.62 107.32 SOURCE4 5 0.4955 +f -oh-ho 48.47 96.80 SOURCE2 1 0.0000 +ho-oh-ho 41.93 104.80 SOURCE2 1 0.0000 +ho-oh-i 35.67 107.98 SOURCE3 2 0.0000 +ho-oh-n1 52.55 107.81 HF/6-31G* 1 +ho-oh-n2 50.57 102.74 SOURCE3 9 2.1286 +ho-oh-n3 50.61 102.33 SOURCE3 5 1.2591 +ho-oh-n4 49.44 106.63 SOURCE3 3 0.2770 +ho-oh-n 50.46 101.03 SOURCE3 6 1.4086 +ho-oh-na 50.24 103.71 SOURCE3 9 1.2590 +ho-oh-nh 49.97 102.42 SOURCE4 15 0.6819 +ho-oh-no 50.31 102.17 SOURCE3 1 0.0000 +ho-oh-o 47.26 100.87 SOURCE3 1 +ho-oh-oh 49.34 98.72 SOURCE3 2 0.0000 +ho-oh-os 49.58 99.69 SOURCE4 18 0.3384 +ho-oh-p2 55.87 109.45 SOURCE3 8 3.3491 +ho-oh-p3 53.84 110.64 SOURCE3 3 0.5191 +ho-oh-p4 55.27 110.19 SOURCE3 4 0.2372 +ho-oh-p5 55.88 110.14 SOURCE3 92 3.8033 +ho-oh-py 56.18 110.73 SOURCE3 79 1.7835 +ho-oh-s4 42.77 106.76 SOURCE4 9 0.4035 +ho-oh-s 40.86 100.15 SOURCE3 2 0.0000 +ho-oh-s6 45.46 109.20 SOURCE3 13 0.1856 +ho-oh-sh 42.97 106.24 SOURCE3 2 0.0661 +ho-oh-ss 43.10 107.06 SOURCE3 4 0.9967 +ho-oh-sy 44.20 106.41 SOURCE4 33 0.3729 +br-os-br 65.08 110.63 SOURCE3 1 0.0000 +c1-os-c1 66.99 115.02 SOURCE3 1 0.0000 +c1-os-c3 64.47 113.39 SOURCE3 1 0.0000 +c2-os-c2 65.95 113.14 SOURCE3 6 2.1932 +c2-os-c3 64.21 112.09 SOURCE3 7 4.1809 +c2-os-ca 65.43 113.59 SOURCE3 1 0.0000 +c2-os-n2 64.91 118.13 SOURCE3 1 0.0000 +c2-os-na 68.21 103.85 SOURCE3 4 0.6297 +c2-os-os 68.35 102.77 SOURCE3 1 0.0000 +c2-os-p5 77.31 126.37 SOURCE4 7 1.7939 +c2-os-ss 63.08 108.13 SOURCE3 1 0.0000 +c3-os-c3 62.39 112.45 SOURCE4 1293 1.6468 +c3-os-ca 62.27 117.97 SOURCE4 2495 1.4576 +c3-os-cc 62.50 117.33 CORR 248 +c3-os-cd 62.50 117.33 CORR 248 +c3-os-ce 62.79 116.05 CORR 37 +c3-os-cf 62.79 116.05 CORR 37 +c3-os-cl 56.20 110.50 SOURCE2 1 0.0000 +c3-os-cy 61.67 115.65 SOURCE4 5 0.2390 +c3-os-i 54.88 113.70 SOURCE3 1 0.0000 +c3-os-n1 66.31 113.50 HF/6-31G* 1 +c3-os-n2 65.92 108.12 SOURCE3 7 0.3048 +c3-os-n3 64.52 110.28 SOURCE4 14 1.9026 +c3-os-n4 64.88 110.50 SOURCE3 3 0.5426 +c3-os-n 65.40 109.52 SOURCE4 14 0.6827 +c3-os-na 64.54 109.91 SOURCE3 9 1.8268 +c3-os-nc 64.80 112.73 SOURCE3 2 1.0358 +c3-os-nd 64.80 112.73 SOURCE3 2 same_as_c3-os-nc +c3-os-nh 65.22 109.69 SOURCE4 8 0.1662 +c3-os-no 63.89 113.80 SOURCE4 42 0.2726 +c3-os-o 65.62 103.00 SOURCE3 1 0.0000 +c3-os-oh 65.24 107.97 SOURCE4 11 0.4333 +c3-os-os 65.89 105.01 SOURCE3 7 0.6328 +c3-os-p2 80.24 115.47 SOURCE3 8 2.6374 +c3-os-p3 76.51 115.97 SOURCE3 3 0.3597 +c3-os-p4 77.59 117.48 SOURCE3 4 0.3850 +c3-os-p5 78.48 118.00 SOURCE3 31 1.2882 +c3-os-py 78.07 117.80 SOURCE3 16 0.9654 +c3-os-s4 61.32 111.50 SOURCE3 6 1.4240 +c3-os-s6 63.21 115.79 SOURCE4 60 1.2588 +c3-os-s 59.28 109.55 SOURCE3 1 0.0000 +c3-os-sh 61.67 112.82 SOURCE3 1 0.0000 +c3-os-ss 60.74 113.19 SOURCE3 3 0.2455 +ca-os-ca 63.31 119.95 SOURCE4 107 1.6535 +ca-os-cc 67.21 106.65 CORR 62 +ca-os-cd 67.21 106.65 CORR 62 +ca-os-n3 65.39 112.19 SOURCE3 1 0.0000 +ca-os-na 66.47 108.24 SOURCE3 1 0.0000 +ca-os-nc 66.09 113.68 SOURCE3 2 +ca-os-nd 66.09 113.68 SOURCE3 2 +ca-os-p5 77.96 123.42 SOURCE4 54 1.1358 +ca-os-s6 63.95 116.97 SOURCE4 15 0.9514 +c -os-c2 64.91 118.02 SOURCE4 7 0.3666 +c -os-c3 63.63 115.14 SOURCE3 17 1.8967 +c -os-c 64.54 120.64 SOURCE4 7 1.5114 +c -os-ca 63.75 120.87 SOURCE4 257 1.7209 +c -os-cc 64.15 119.62 SOURCE3 5 6.0675 +cc-os-cc 67.27 106.69 CORR 252 +cc-os-cd 63.80 118.62 SOURCE4 14 1.9764 +c -os-cd 64.15 119.62 SOURCE3 5 6.0675 +cc-os-na 65.51 111.66 SOURCE3 28 4.1343 +cc-os-nc 68.12 107.23 SOURCE3 6 2.7507 +cc-os-os 66.27 108.47 SOURCE3 2 0.0000 +cc-os-ss 59.85 119.59 SOURCE3 1 0.0000 +c -os-cy 71.75 91.10 SOURCE3 2 0.0155 +cd-os-cd 67.27 106.69 CORR 252 +cd-os-na 65.51 111.66 SOURCE3 28 4.1343 +cd-os-nd 68.12 107.23 SOURCE3 6 2.7507 +cd-os-os 66.27 108.47 SOURCE3 2 same_as_cc-os-os +cd-os-ss 59.85 119.59 SOURCE3 1 same_as_cc-os-ss +cl-os-cl 52.29 110.76 SOURCE3 2 0.0000 +c -os-n2 66.95 112.08 SOURCE4 6 0.1154 +c -os-n 66.83 112.10 SOURCE4 6 0.6163 +c -os-oh 66.50 110.50 SOURCE3 1 0.0000 +c -os-os 66.25 110.28 SOURCE4 10 1.3612 +c -os-p5 78.89 122.10 SOURCE4 5 0.5870 +c -os-sy 61.85 113.49 SOURCE3 1 0.0000 +cx-os-cx 85.27 61.82 SOURCE4 107 0.1793 +cx-os-n 88.98 59.99 SOURCE3 1 0.0000 +cx-os-os 90.38 56.52 SOURCE3 2 0.0000 +cy-os-cy 68.81 93.40 SOURCE2 2 1.4000 +f -os-f 63.94 103.30 SOURCE2 1 0.0000 +f -os-os 63.94 109.50 SOURCE2 1 0.0000 +i -os-i 58.06 115.67 SOURCE3 1 0.0000 +n1-os-n1 70.28 117.79 HF/6-31G* 1 +n2-os-n2 68.76 106.83 SOURCE3 1 0.0000 +n2-os-s6 66.63 111.30 SOURCE4 7 0.5651 +n3-os-n3 67.76 104.88 SOURCE3 1 0.0000 +n4-os-n4 65.66 114.68 SOURCE3 1 0.0000 +na-os-na 66.10 109.59 SOURCE3 1 0.0000 +na-os-ss 64.75 104.34 SOURCE3 1 0.0000 +nc-os-nc 68.17 110.40 SOURCE2 1 0.0000 +nc-os-ss 63.38 110.97 SOURCE3 1 0.0000 +nd-os-nd 68.17 110.40 SOURCE2 1 same_as_nc-os-nc +nd-os-ss 63.38 110.97 SOURCE3 1 same_as_nc-os-ss +nh-os-nh 67.81 108.29 SOURCE3 1 0.0000 +n -os-n 68.08 108.31 SOURCE3 1 0.0000 +no-os-no 66.40 111.86 SOURCE3 1 0.0000 +n -os-s6 65.87 113.62 SOURCE4 5 0.0928 +o -os-o 62.76 114.68 SOURCE3 1 0.0000 +p2-os-p2 103.59 120.02 SOURCE3 1 0.0000 +p2-os-p5 108.26 107.86 SOURCE3 1 0.0000 +p3-os-p3 96.17 121.22 SOURCE3 1 0.0000 +p3-os-py 105.11 105.58 SOURCE3 1 0.0000 +p5-os-p5 99.18 126.25 SOURCE3 1 0.0000 +s4-os-s4 62.09 111.63 SOURCE3 1 0.0000 +s6-os-s6 64.77 119.07 SOURCE3 2 0.4318 +sh-os-sh 61.15 118.95 SOURCE3 1 0.0000 +s -os-s 56.98 118.08 SOURCE3 1 0.0000 +ss-os-ss 60.82 115.64 SOURCE3 1 0.0000 +br-p2-br 40.68 108.60 SOURCE3 1 +br-p2-c2 39.43 102.32 SOURCE3 2 0.0146 +br-p2-n2 40.42 103.33 SOURCE3 1 0.0000 +br-p2-o 39.43 110.87 SOURCE3 1 0.0000 +br-p2-p2 50.16 115.46 SOURCE3 4 7.8622 +br-p2-s 40.59 110.52 SOURCE3 1 0.0000 +c1-p2-c1 39.20 99.04 SOURCE3 1 +c1-p2-c2 39.82 101.29 SOURCE3 1 +c1-p2-n2 41.36 101.79 SOURCE3 1 +c1-p2-o 41.32 107.62 SOURCE3 1 +c1-p2-p2 53.31 99.54 SOURCE3 1 +c1-p2-s 41.00 105.90 SOURCE3 1 +c2-p2-c2 40.45 104.50 SOURCE3 1 +c2-p2-c3 38.60 101.90 SOURCE3 4 0.1132 +c2-p2-ca 38.79 101.95 SOURCE3 1 +c2-p2-cl 35.61 102.72 SOURCE3 2 0.0000 +c2-p2-f 41.60 103.47 SOURCE3 2 0.0136 +c2-p2-hp 30.13 97.19 SOURCE3 3 0.0216 +c2-p2-i 33.85 101.94 SOURCE3 2 0.0368 +c2-p2-n2 43.20 99.88 SOURCE3 1 +c2-p2-n3 41.99 101.80 SOURCE3 1 +c2-p2-n4 39.07 98.26 SOURCE3 6 0.1522 +c2-p2-n 40.89 103.28 SOURCE3 4 3.3113 +c2-p2-na 40.54 103.99 SOURCE3 8 1.6834 +c2-p2-nh 41.20 105.17 SOURCE3 8 0.8263 +c2-p2-no 41.91 97.97 SOURCE3 3 0.4175 +c2-p2-o 41.51 115.16 SOURCE3 1 +c2-p2-oh 42.50 102.89 SOURCE3 3 0.8191 +c2-p2-os 43.35 102.12 SOURCE3 4 0.8783 +c2-p2-p2 54.72 99.56 SOURCE3 1 +c2-p2-p3 48.11 99.27 SOURCE3 4 1.1590 +c2-p2-p4 48.19 96.94 SOURCE3 1 +c2-p2-p5 48.01 97.61 SOURCE3 1 +c2-p2-s4 38.27 95.15 SOURCE3 1 +c2-p2-s6 38.35 95.51 SOURCE3 1 +c2-p2-s 42.19 105.53 SOURCE3 1 +c2-p2-sh 40.19 101.49 SOURCE3 3 0.0057 +c2-p2-ss 40.19 101.81 SOURCE3 4 0.5883 +c3-p2-c3 37.36 99.30 SOURCE3 1 +c3-p2-n2 40.30 100.82 SOURCE3 1 0.0000 +c3-p2-o 40.10 106.72 SOURCE3 1 0.0000 +c3-p2-os 40.68 101.34 SOURCE3 1 0.0000 +c3-p2-p2 51.78 100.48 SOURCE3 1 0.0000 +c3-p2-s 40.04 105.68 SOURCE3 1 0.0000 +ca-p2-ca 37.59 99.70 SOURCE3 1 +ca-p2-n2 40.53 100.82 SOURCE3 1 +ca-p2-n 41.68 89.97 SOURCE3 1 +ca-p2-na 41.69 89.21 SOURCE3 1 +ca-p2-o 40.31 106.88 SOURCE3 1 +ca-p2-s 39.79 107.93 SOURCE3 1 +c -p2-c2 38.89 97.30 SOURCE3 1 +c -p2-c 38.29 90.10 SOURCE3 1 +ce-p2-o 40.63 107.44 SOURCE3 1 +ce-p2-s 40.55 105.54 SOURCE3 1 +cf-p2-o 40.63 107.44 SOURCE3 1 same_as_ce-p2-o +cf-p2-s 40.55 105.54 SOURCE3 1 same_as_ce-p2-s +cl-p2-cl 32.00 108.70 SOURCE3 1 +cl-p2-n2 36.67 103.38 SOURCE3 1 0.0000 +cl-p2-o 36.00 110.57 SOURCE3 1 0.0000 +cl-p2-p2 47.78 103.11 SOURCE3 1 0.0000 +cl-p2-s 36.62 110.11 SOURCE3 1 0.0000 +f -p2-f 42.20 107.10 SOURCE3 1 +f -p2-n2 43.59 103.57 SOURCE3 1 0.0000 +f -p2-o 43.81 110.61 SOURCE3 1 0.0000 +f -p2-p2 54.54 103.48 SOURCE3 1 0.0000 +f -p2-s 41.15 114.71 SOURCE3 2 5.2794 +hp-p2-hp 22.84 98.76 SOURCE3 1 +hp-p2-n1 31.08 95.18 SOURCE3 2 1.5708 +hp-p2-n2 32.08 95.54 SOURCE3 19 4.7352 +hp-p2-ne 31.94 100.10 SOURCE3 14 6.1290 +hp-p2-nf 31.94 100.10 SOURCE3 14 same_as_hp-p2-ne +hp-p2-o 32.04 105.58 SOURCE3 1 0.0000 +hp-p2-p2 38.16 101.88 SOURCE3 27 12.9535 +hp-p2-p4 32.69 94.51 SOURCE3 1 0.0000 +hp-p2-p5 33.66 89.07 SOURCE3 1 0.0000 +hp-p2-pe 37.56 97.25 SOURCE3 16 8.8916 +hp-p2-pf 37.56 97.25 SOURCE3 16 same_as_hp-p2-pe +hp-p2-s4 26.33 89.99 SOURCE3 1 0.0000 +hp-p2-s 30.26 102.52 SOURCE3 1 0.0000 +hp-p2-s6 26.74 88.13 SOURCE3 1 0.0000 +i -p2-i 35.75 104.16 SOURCE3 1 +i -p2-n2 34.63 101.77 SOURCE3 1 0.0000 +i -p2-o 33.34 109.51 SOURCE3 1 0.0000 +i -p2-p2 46.22 102.63 SOURCE3 1 0.0000 +i -p2-s 35.18 110.60 SOURCE3 1 0.0000 +n1-p2-n1 46.52 86.22 HF/6-31G* 1 +n2-p2-n2 45.62 98.00 SOURCE3 1 +n2-p2-n3 44.14 100.42 SOURCE3 1 +n2-p2-n4 41.53 93.42 SOURCE3 1 0.0000 +n2-p2-na 42.63 102.03 SOURCE3 1 0.0000 +n2-p2-nh 43.69 101.87 SOURCE3 2 0.8491 +n2-p2-no 43.64 98.12 SOURCE3 1 0.0000 +n2-p2-o 43.53 115.34 SOURCE3 1 +n2-p2-oh 43.02 109.72 SOURCE3 1 0.0000 +n2-p2-os 45.35 102.29 SOURCE3 1 0.0000 +n2-p2-p3 49.55 99.51 SOURCE3 1 0.0000 +n2-p2-p4 48.48 101.73 SOURCE3 1 +n2-p2-p5 50.50 93.68 SOURCE3 1 +n2-p2-s4 38.89 97.83 SOURCE3 1 +n2-p2-s6 38.99 98.14 SOURCE3 1 +n2-p2-s 42.45 112.94 SOURCE3 1 +n2-p2-sh 41.75 100.82 SOURCE3 1 0.0000 +n2-p2-ss 41.64 101.76 SOURCE3 1 0.0000 +n3-p2-n3 42.10 106.30 SOURCE3 1 +n3-p2-o 44.16 106.83 SOURCE3 1 +n3-p2-p2 55.78 100.58 SOURCE3 1 +n3-p2-s 43.18 105.75 SOURCE3 1 +n4-p2-n4 39.61 88.80 SOURCE3 1 +n4-p2-o 40.67 101.36 SOURCE3 1 0.0000 +n4-p2-p2 52.72 96.53 SOURCE3 1 0.0000 +n4-p2-s 40.06 104.98 SOURCE3 1 0.0000 +na-p2-na 40.23 106.10 SOURCE3 1 +na-p2-o 42.71 107.46 SOURCE3 1 0.0000 +na-p2-s 41.81 108.15 SOURCE3 1 0.0000 +ne-p2-o 45.72 107.71 SOURCE3 1 +ne-p2-s 44.34 105.50 SOURCE3 1 +nf-p2-o 45.72 107.71 SOURCE3 1 same_as_ne-p2-o +nf-p2-s 44.34 105.50 SOURCE3 1 same_as_ne-p2-s +nh-p2-nh 42.33 104.00 SOURCE3 1 +nh-p2-o 43.75 108.11 SOURCE3 2 0.6773 +nh-p2-p2 53.77 107.73 SOURCE3 3 3.1678 +nh-p2-s 42.31 109.62 SOURCE3 2 1.7725 +n -p2-n2 43.55 98.85 SOURCE3 1 0.0000 +n -p2-o 43.46 105.08 SOURCE3 1 0.0000 +no-p2-no 42.08 98.20 SOURCE3 1 +no-p2-o 43.42 104.87 SOURCE3 1 0.0000 +no-p2-p2 52.75 108.57 SOURCE3 3 8.2121 +no-p2-s 41.76 109.06 SOURCE3 2 5.4074 +n -p2-p2 54.46 102.12 SOURCE3 1 0.0000 +n -p2-s 41.20 112.34 SOURCE3 1 0.0000 +oh-p2-oh 44.96 100.10 SOURCE3 1 +oh-p2-p2 54.71 107.82 SOURCE3 2 2.6708 +oh-p2-s 43.05 109.75 SOURCE3 1 0.0000 +o -p2-o 44.39 119.96 SOURCE3 1 +o -p2-oh 44.33 110.46 SOURCE3 1 0.0000 +o -p2-os 45.59 108.81 SOURCE3 1 0.0000 +o -p2-p2 54.57 114.23 SOURCE3 1 +o -p2-p3 48.45 106.69 SOURCE3 1 0.0000 +o -p2-p4 48.42 104.37 SOURCE3 1 +o -p2-p5 48.37 104.49 SOURCE3 1 +o -p2-pe 46.73 145.96 SOURCE3 1 +o -p2-pf 46.73 145.96 SOURCE3 1 same_as_o-p2-pe +o -p2-s4 37.68 106.59 SOURCE3 1 +o -p2-s6 38.12 105.04 SOURCE3 1 +o -p2-s 42.77 117.42 SOURCE3 1 +o -p2-sh 40.81 109.60 SOURCE3 1 0.0000 +os-p2-os 47.01 98.30 SOURCE3 1 +os-p2-p2 57.14 101.46 SOURCE3 1 0.0000 +o -p2-ss 40.89 109.60 SOURCE3 1 0.0000 +os-p2-s 43.89 108.47 SOURCE3 3 1.7065 +p2-p2-n2 57.57 97.40 SOURCE3 1 +p2-p2-p3 64.09 101.73 SOURCE3 1 0.0000 +p2-p2-p4 63.42 101.98 SOURCE3 1 +p2-p2-p5 64.24 99.33 SOURCE3 1 +p2-p2-s4 51.53 95.73 SOURCE3 1 +p2-p2-s6 51.64 95.95 SOURCE3 1 +p2-p2-s 54.52 111.28 SOURCE3 1 +p2-p2-sh 50.78 113.94 SOURCE3 3 8.5009 +p3-p2-p3 59.88 101.00 SOURCE3 1 +p3-p2-s 48.09 113.28 SOURCE3 2 6.7035 +p4-p2-s 49.75 103.89 SOURCE3 1 +p5-p2-p5 62.82 89.40 SOURCE3 1 +p5-p2-s 50.38 101.21 SOURCE3 1 +pe-p2-s 54.45 106.35 SOURCE3 1 +pf-p2-s 54.45 106.35 SOURCE3 1 same_as_pe-p2-s +s4-p2-s4 39.97 85.30 SOURCE3 1 +s6-p2-s6 37.42 98.20 SOURCE3 1 +sh-p2-sh 41.33 98.50 SOURCE3 1 +s -p2-s 44.19 106.60 SOURCE3 1 +s -p2-s4 38.90 105.29 SOURCE3 1 +s -p2-s6 38.73 106.93 SOURCE3 1 +s -p2-sh 40.82 110.73 SOURCE3 2 0.0232 +s -p2-ss 40.27 114.14 SOURCE3 4 5.9223 +ss-p2-ss 41.56 97.90 SOURCE3 1 +br-p3-br 41.27 103.54 SOURCE3 1 0.0000 +br-p3-hp 26.94 96.36 SOURCE3 4 0.6701 +c1-p3-c1 38.48 100.50 SOURCE3 1 0.0000 +c1-p3-f 40.73 96.90 SOURCE2 1 0.0000 +c1-p3-hp 28.14 97.67 SOURCE3 2 0.0000 +c2-p3-c2 37.32 101.77 SOURCE3 3 0.0000 +c2-p3-hp 27.57 97.85 SOURCE3 4 0.0000 +c3-p3-c3 37.51 99.66 SOURCE3 40 0.9854 +c3-p3-ca 37.29 101.94 SOURCE3 2 0.0000 +c3-p3-cl 35.74 99.89 SOURCE3 1 0.0000 +c3-p3-f 39.74 97.80 SOURCE2 1 0.0000 +c3-p3-hp 27.47 97.66 SOURCE3 9 0.4096 +c3-p3-n2 39.87 96.55 SOURCE3 2 0.0000 +c3-p3-n3 39.28 101.18 SOURCE3 10 2.2338 +c3-p3-n4 38.58 96.94 SOURCE3 6 0.4815 +c3-p3-n 38.78 101.77 SOURCE3 12 2.4449 +c3-p3-na 39.16 100.17 SOURCE3 4 0.0554 +c3-p3-nh 38.65 104.50 SOURCE3 2 0.0000 +c3-p3-no 38.96 96.98 SOURCE3 2 0.0000 +c3-p3-o 39.33 111.67 SOURCE3 28 5.3387 +c3-p3-oh 40.60 98.21 SOURCE3 2 0.0000 +c3-p3-os 40.25 99.53 SOURCE3 3 1.7678 +c3-p3-p3 45.77 100.31 SOURCE3 18 2.1836 +c3-p3-p5 45.65 100.90 SOURCE3 10 2.7070 +c3-p3-s4 37.94 98.88 SOURCE3 8 6.2235 +c3-p3-s6 37.62 101.18 SOURCE3 12 6.4536 +c3-p3-sh 37.43 98.71 SOURCE3 2 0.0000 +c3-p3-ss 37.44 99.37 SOURCE3 2 0.0000 +ca-p3-ca 37.89 99.86 SOURCE3 1 0.0000 +ca-p3-hp 27.74 97.50 SOURCE3 2 0.0000 +c -p3-c3 37.60 97.06 SOURCE3 3 1.1490 +c -p3-c 36.51 100.90 SOURCE3 1 0.0000 +c -p3-hp 27.15 96.55 SOURCE3 6 0.5223 +cl-p3-cl 33.91 102.82 SOURCE3 1 0.0000 +cl-p3-f 37.03 99.20 SOURCE2 1 0.0000 +cl-p3-hp 25.67 96.30 SOURCE3 3 0.6203 +c -p3-os 43.95 81.32 SOURCE3 1 0.0000 +cx-p3-hp 27.54 95.20 SOURCE2 1 0.0000 +f -p3-f 43.08 97.40 SOURCE2 8 1.6636 +f -p3-hp 30.56 96.41 SOURCE3 2 0.0000 +f -p3-n3 41.86 100.60 SOURCE2 1 0.0000 +f -p3-os 42.42 102.20 SOURCE2 1 0.0000 +f -p3-p3 47.13 97.20 SOURCE2 1 0.0000 +hp-p3-hp 22.02 95.52 SOURCE3 44 2.4200 +hp-p3-i 23.42 96.19 SOURCE3 4 0.6454 +hp-p3-n1 31.27 92.98 HF/6-31G* 1 +hp-p3-n2 29.07 98.28 SOURCE3 10 1.8860 +hp-p3-n3 30.10 94.46 SOURCE3 2 0.0000 +hp-p3-n4 28.34 93.21 SOURCE3 2 0.0000 +hp-p3-n 29.47 95.15 SOURCE3 2 0.0000 +hp-p3-na 29.25 97.27 SOURCE3 12 0.9318 +hp-p3-nh 30.16 94.10 SOURCE3 2 0.0000 +hp-p3-no 28.83 93.06 SOURCE3 2 0.0000 +hp-p3-o 32.01 101.02 SOURCE3 2 0.0000 +hp-p3-oh 30.73 95.95 SOURCE3 2 0.0000 +hp-p3-os 30.39 97.35 SOURCE3 6 2.8326 +hp-p3-p2 32.41 99.11 SOURCE3 16 4.3022 +hp-p3-p3 32.07 95.52 SOURCE3 4 0.0844 +hp-p3-p4 31.97 95.95 SOURCE3 6 0.0489 +hp-p3-p5 32.08 95.54 SOURCE3 2 0.0000 +hp-p3-s4 26.89 95.49 SOURCE3 2 0.0000 +hp-p3-s6 27.38 92.95 SOURCE3 2 0.0000 +hp-p3-sh 26.51 94.21 SOURCE3 2 0.0000 +hp-p3-ss 26.59 94.61 SOURCE3 2 0.0000 +i -p3-i 36.63 105.25 SOURCE3 1 0.0000 +n1-p3-n1 45.91 90.44 HF/6-31G* 1 +n2-p3-n2 40.40 103.46 SOURCE3 1 0.0000 +n3-p3-n3 39.27 113.80 SOURCE3 1 0.0000 +n3-p3-o 43.04 107.10 SOURCE3 4 0.0000 +n3-p3-oh 43.13 98.36 SOURCE3 1 +n4-p3-n4 38.45 100.53 SOURCE3 1 0.0000 +na-p3-na 39.91 106.22 SOURCE3 1 +nh-p3-nh 40.11 109.11 SOURCE3 1 0.0000 +n -p3-n 40.04 104.58 SOURCE3 1 +n -p3-o 42.80 104.99 SOURCE3 4 0.0000 +no-p3-no 39.64 98.33 SOURCE3 1 0.0000 +oh-p3-oh 42.77 104.48 SOURCE3 1 0.0000 +o -p3-o 43.78 122.18 SOURCE3 2 7.8556 +o -p3-p3 45.09 116.74 SOURCE3 14 0.7525 +o -p3-p5 46.98 107.62 SOURCE3 4 0.0000 +o -p3-s4 38.63 110.70 SOURCE3 4 0.7259 +o -p3-s6 39.52 106.66 SOURCE3 6 3.4017 +os-p3-os 42.11 106.65 SOURCE3 1 0.0000 +p2-p3-p2 59.12 103.58 SOURCE3 1 0.0000 +p3-p3-p3 57.00 105.31 SOURCE3 4 3.5864 +p4-p3-p4 58.70 99.09 SOURCE3 1 +p5-p3-p5 58.78 99.10 SOURCE3 1 0.0000 +s4-p3-s4 39.08 98.26 SOURCE3 1 0.0000 +s6-p3-s6 39.36 97.78 SOURCE3 1 0.0000 +sh-p3-sh 36.56 107.58 SOURCE3 1 0.0000 +s -p3-s 34.08 131.32 SOURCE3 1 +ss-p3-ss 36.47 109.24 SOURCE3 1 0.0000 +br-p4-br 41.07 110.41 SOURCE3 1 +br-p4-o 37.80 124.80 SOURCE3 1 +c2-p4-c2 37.13 104.21 SOURCE3 1 +c2-p4-hp 27.68 99.50 SOURCE3 2 0.0000 +c2-p4-o 39.43 113.59 SOURCE3 1 +c3-p4-c3 37.20 102.55 SOURCE3 4 0.0192 +c3-p4-n2 39.09 103.17 SOURCE3 1 +c3-p4-n3 39.50 102.37 SOURCE3 1 0.0000 +c3-p4-n4 37.54 99.57 SOURCE3 1 0.0000 +c3-p4-n 38.98 103.26 SOURCE3 1 0.0000 +c3-p4-na 37.92 117.67 SOURCE3 5 19.0404 +c3-p4-nh 39.33 102.79 SOURCE3 1 0.0000 +c3-p4-no 38.24 99.80 SOURCE3 3 0.2151 +c3-p4-o 38.77 116.44 SOURCE3 25 2.6494 +c3-p4-oh 41.01 98.56 SOURCE3 2 0.4558 +c3-p4-os 41.17 98.01 SOURCE3 2 0.0931 +c3-p4-p2 44.43 109.27 SOURCE3 1 +c3-p4-p3 45.09 103.53 SOURCE3 1 0.0000 +c3-p4-p4 48.14 102.12 SOURCE3 1 +c3-p4-p5 44.64 104.15 SOURCE3 1 +c3-p4-sh 37.43 100.17 SOURCE3 2 0.0815 +c3-p4-ss 37.38 101.19 SOURCE3 1 +ca-p4-ca 36.83 107.77 SOURCE3 1 +ca-p4-o 40.03 111.64 SOURCE3 1 +cl-p4-cl 33.80 103.51 SOURCE3 1 0.0000 +cl-p4-o 36.03 116.53 SOURCE3 2 0.0000 +hp-p4-hp 22.57 99.21 SOURCE3 4 6.4572 +hp-p4-n1 30.24 99.91 HF/6-31G* 1 +hp-p4-o 31.44 109.35 SOURCE3 6 10.8284 +hp-p4-p3 31.40 98.96 SOURCE3 4 0.0000 +hp-p4-s 24.32 110.24 SOURCE3 4 4.1081 +i -p4-i 38.53 113.22 SOURCE3 2 6.7916 +i -p4-o 37.71 110.22 SOURCE3 4 9.7726 +n1-p4-n1 43.01 100.61 HF/6-31G* 1 +n1-p4-o 42.53 114.59 HF/6-31G* 1 +n2-p4-n2 41.52 102.54 SOURCE3 1 +n2-p4-o 40.81 120.28 SOURCE3 1 +n3-p4-o 42.50 113.27 SOURCE3 1 0.0000 +n4-p4-o 39.56 107.61 SOURCE3 1 0.0000 +na-p4-o 45.17 110.60 SOURCE3 5 1.3133 +nh-p4-nh 43.52 95.30 SOURCE3 1 0.0000 +nh-p4-o 41.87 115.86 SOURCE3 3 3.2712 +n -p4-o 41.05 117.99 SOURCE3 1 0.0000 +no-p4-o 39.42 114.69 SOURCE3 3 0.1070 +oh-p4-oh 45.67 95.71 SOURCE3 1 0.0000 +o -p4-o 45.06 117.22 SOURCE3 6 2.7792 +o -p4-oh 42.88 117.39 SOURCE3 4 1.0083 +o -p4-os 43.10 116.67 SOURCE3 4 0.6923 +o -p4-p2 44.91 121.35 SOURCE3 1 +o -p4-p3 45.60 114.00 SOURCE3 3 0.6663 +o -p4-p4 48.81 116.43 SOURCE3 1 +o -p4-p5 46.05 109.76 SOURCE3 1 +o -p4-s4 35.77 112.19 SOURCE3 1 +o -p4-s6 35.22 113.89 SOURCE3 1 +o -p4-s 37.34 112.78 SOURCE3 2 0.0000 +o -p4-sh 36.99 118.09 SOURCE3 1 +os-p4-os 44.74 100.34 SOURCE3 1 0.0000 +o -p4-ss 37.47 116.14 SOURCE3 4 1.0636 +p2-p4-p2 56.48 110.71 SOURCE3 1 +p3-p4-p3 54.50 114.98 SOURCE3 1 0.0000 +p4-p4-p4 61.44 107.38 SOURCE3 1 +p5-p4-p5 55.76 107.78 SOURCE3 1 +s4-p4-s4 36.61 96.24 SOURCE3 1 +s6-p4-s6 35.22 102.36 SOURCE3 1 +sh-p4-sh 38.45 98.81 SOURCE3 1 0.0000 +s -p4-s 36.54 106.30 SOURCE3 2 25.0119 +ss-p4-ss 37.60 104.41 SOURCE3 1 0.0000 +br-p5-br 41.96 103.38 SOURCE3 1 0.0000 +br-p5-o 39.04 114.65 SOURCE3 3 1.0910 +br-p5-oh 40.90 102.92 SOURCE3 4 0.5468 +c1-p5-c1 38.83 102.89 SOURCE3 1 0.0000 +c1-p5-o 40.32 115.77 SOURCE3 2 0.0000 +c1-p5-oh 41.43 102.79 SOURCE3 2 0.0000 +c2-p5-c2 35.85 106.56 SOURCE3 1 +c2-p5-o 39.62 109.24 SOURCE4 7 2.2628 +c2-p5-oh 40.04 101.69 SOURCE3 1 +c2-p5-os 39.90 103.34 SOURCE3 1 +c3-p5-c3 36.95 106.23 SOURCE3 14 2.6389 +c3-p5-hp 27.05 103.62 SOURCE4 7 1.1616 +c3-p5-n3 40.01 102.76 SOURCE3 1 0.0000 +c3-p5-o 39.91 112.50 SOURCE3 23 4.4203 +c3-p5-oh 40.83 101.56 SOURCE3 17 2.1803 +c3-p5-os 41.20 100.77 SOURCE4 51 2.0928 +c3-p5-p4 44.32 106.27 SOURCE3 1 +c3-p5-s 37.51 113.40 SOURCE3 4 2.0067 +c3-p5-ss 36.91 103.76 SOURCE3 1 0.0000 +ca-p5-ca 37.10 107.53 SOURCE3 1 +ca-p5-o 39.95 113.98 SOURCE3 1 +ca-p5-oh 41.04 101.77 SOURCE3 1 +ca-p5-os 40.86 103.75 SOURCE3 1 +c -p5-c 35.96 104.16 SOURCE3 1 +cl-p5-cl 33.77 103.70 SOURCE2 1 0.0000 +cl-p5-o 36.29 115.32 SOURCE3 2 0.0000 +cl-p5-oh 37.85 102.44 SOURCE3 2 0.0000 +c -p5-o 39.74 107.19 SOURCE4 16 0.5711 +c -p5-oh 39.73 102.12 SOURCE3 1 +f -p5-f 42.49 99.96 SOURCE2 4 0.9197 +f -p5-o 43.22 112.03 SOURCE4 7 0.5178 +f -p5-oh 43.33 101.98 SOURCE3 2 0.0000 +f -p5-os 43.51 102.70 SOURCE4 5 0.1524 +f -p5-s 38.09 117.40 SOURCE2 1 0.0000 +hp-p5-hp 21.44 101.09 SOURCE3 4 1.3036 +hp-p5-n1 31.09 101.32 HF/6-31G* 1 +hp-p5-o 30.21 116.58 SOURCE3 7 1.3282 +hp-p5-oh 30.57 101.45 SOURCE3 5 0.9084 +hp-p5-s 25.97 119.20 SOURCE2 1 0.0000 +i -p5-i 35.88 107.17 SOURCE3 1 0.0000 +i -p5-o 32.99 115.93 SOURCE3 3 0.0415 +i -p5-oh 35.44 102.26 SOURCE3 4 1.9577 +n1-p5-n1 45.78 101.55 HF/6-31G* 1 +n1-p5-o 44.71 113.78 HF/6-31G* 1 +n2-p5-n2 43.96 106.34 SOURCE3 1 +n2-p5-o 44.30 113.53 SOURCE3 1 +n2-p5-oh 44.68 102.40 SOURCE3 1 +n3-p5-n3 42.87 103.37 SOURCE4 47 2.1009 +n3-p5-nh 42.63 104.02 SOURCE4 5 1.8740 +n3-p5-o 43.02 114.64 SOURCE4 76 2.2728 +n3-p5-oh 43.43 104.18 SOURCE3 6 0.4373 +n3-p5-os 44.20 101.94 SOURCE4 34 2.3553 +n3-p5-s 39.05 117.12 SOURCE4 7 0.7109 +n4-p5-n4 39.18 102.20 SOURCE3 1 0.0000 +n4-p5-o 41.10 109.78 SOURCE3 5 2.7519 +n4-p5-oh 42.23 98.48 SOURCE3 6 0.4104 +n4-p5-os 43.31 94.55 SOURCE3 2 0.0000 +na-p5-na 40.56 108.57 SOURCE3 1 0.0000 +na-p5-o 42.38 113.43 SOURCE3 11 0.8968 +na-p5-oh 43.14 102.07 SOURCE3 16 1.4144 +na-p5-os 43.20 103.06 SOURCE3 4 0.7463 +nh-p5-nh 43.48 99.51 SOURCE3 1 0.0000 +nh-p5-o 42.11 118.91 SOURCE3 3 1.3237 +nh-p5-oh 43.40 103.81 SOURCE3 2 0.0000 +nh-p5-os 44.39 100.51 SOURCE3 2 0.0000 +n -p5-n3 42.13 104.11 SOURCE4 11 1.4088 +n -p5-n 41.80 103.09 SOURCE3 1 0.0000 +n -p5-o 43.40 108.73 SOURCE4 5 0.2571 +n -p5-oh 43.17 102.44 SOURCE3 4 0.0999 +no-p5-no 40.40 95.68 SOURCE3 1 0.0000 +no-p5-o 40.49 112.75 SOURCE3 4 3.3684 +no-p5-oh 41.56 101.35 SOURCE3 2 0.0000 +no-p5-os 41.69 101.70 SOURCE3 4 0.0565 +n -p5-os 43.85 100.48 SOURCE3 2 0.0000 +oh-p5-oh 44.58 102.45 SOURCE3 39 2.4223 +oh-p5-os 44.91 102.37 SOURCE3 8 1.5063 +oh-p5-p2 48.24 103.53 SOURCE3 1 +oh-p5-p3 47.55 103.83 SOURCE3 13 0.4303 +oh-p5-p4 47.57 101.79 SOURCE3 1 +oh-p5-p5 51.43 100.45 SOURCE3 1 +oh-p5-s4 40.30 103.24 SOURCE3 1 +oh-p5-s6 40.65 101.48 SOURCE3 1 +oh-p5-s 42.20 102.88 SOURCE3 3 1.6044 +oh-p5-sh 40.01 101.41 SOURCE3 2 0.0000 +oh-p5-ss 38.95 104.33 SOURCE3 6 2.0112 +o -p5-o 46.01 115.80 SOURCE3 17 5.7902 +o -p5-oh 43.79 115.26 SOURCE4 740 1.3004 +o -p5-os 44.01 116.09 SOURCE3 35 3.2062 +o -p5-p2 46.23 114.60 SOURCE3 1 +o -p5-p3 45.38 115.48 SOURCE3 9 2.1084 +o -p5-p4 45.07 114.66 SOURCE3 1 +o -p5-p5 49.11 113.44 SOURCE3 1 +o -p5-s4 39.61 110.23 SOURCE3 1 +o -p5-s6 39.34 111.75 SOURCE3 1 +o -p5-s 40.46 116.94 SOURCE3 3 2.9506 +o -p5-sh 38.14 114.56 SOURCE3 3 1.7645 +os-p5-os 45.37 101.77 SOURCE4 243 2.0816 +os-p5-p3 47.66 103.67 SOURCE3 2 0.0000 +os-p5-p5 50.58 104.48 SOURCE3 1 +os-p5-s4 40.57 102.52 SOURCE3 1 +os-p5-s6 40.69 101.89 SOURCE3 1 +o -p5-ss 37.95 112.46 SOURCE3 6 2.7392 +os-p5-s 39.69 117.28 SOURCE4 74 0.7542 +os-p5-sh 39.51 104.59 SOURCE3 2 0.0000 +os-p5-ss 39.36 102.65 SOURCE4 25 1.8093 +p2-p5-p2 57.39 107.14 SOURCE3 1 +p3-p5-p3 57.04 105.23 SOURCE3 3 5.1024 +p4-p5-p4 57.42 101.62 SOURCE3 1 +p5-p5-p5 59.38 112.72 SOURCE3 1 +s6-p5-s6 38.64 105.18 SOURCE3 1 +sh-p5-sh 37.97 104.56 SOURCE3 1 0.0000 +sh-p5-ss 37.22 107.13 SOURCE3 1 +s -p5-s 39.37 114.13 SOURCE3 1 0.0000 +ss-p5-ss 36.51 109.61 SOURCE3 1 0.0000 +cd-pc-n 42.75 90.80 SOURCE3 3 2.3423 +cd-pc-na 43.00 90.18 SOURCE3 81 2.7619 +cc-pd-n 42.75 90.80 SOURCE3 3 same_as_cd-pc-n +cc-pd-na 43.00 90.18 SOURCE3 81 same_as_cd-pc-na +c2-pe-ca 38.84 101.44 SOURCE3 3 0.7177 +c2-pe-ce 38.68 103.01 SOURCE3 4 1.4470 +c2-pe-cg 40.85 104.03 SOURCE3 3 3.8740 +c2-pe-n2 44.94 94.14 SOURCE3 1 +c2-pe-ne 41.85 98.70 SOURCE3 12 5.3383 +c2-pe-o 41.06 115.16 SOURCE3 2 0.0149 +c2-pe-p2 50.94 107.82 SOURCE3 1 +c2-pe-pe 48.17 102.99 SOURCE3 9 8.2860 +c2-pe-px 51.11 97.37 SOURCE3 4 0.6655 +c2-pe-py 50.92 96.71 SOURCE3 4 1.2755 +c2-pe-s 41.06 111.16 SOURCE3 2 0.0000 +c2-pe-sx 38.51 95.11 SOURCE3 4 0.2676 +c2-pe-sy 37.78 95.56 SOURCE3 2 0.0462 +ca-pe-n2 40.97 102.03 SOURCE3 1 0.0000 +ca-pe-o 40.40 106.88 SOURCE3 2 0.0018 +ca-pe-p2 50.96 100.79 SOURCE3 1 0.0000 +ca-pe-pf 48.44 99.70 SOURCE3 2 0.0000 +ca-pe-s 40.07 107.93 SOURCE3 1 0.0000 +c -pe-c2 38.58 97.30 SOURCE3 3 0.0335 +ce-pe-n2 41.45 100.55 SOURCE3 1 0.0000 +ce-pe-o 40.47 107.44 SOURCE3 1 0.0000 +ce-pe-p2 51.42 99.56 SOURCE3 1 0.0000 +ce-pe-s 40.65 105.54 SOURCE3 1 0.0000 +cg-pe-n2 44.31 101.79 SOURCE3 1 0.0000 +cg-pe-o 43.57 107.62 SOURCE3 1 0.0000 +cg-pe-p2 52.47 104.68 SOURCE3 2 5.1435 +cg-pe-s 42.30 108.60 SOURCE3 4 2.6981 +n2-pe-n2 45.26 108.14 SOURCE3 1 +n2-pe-ne 42.89 106.80 SOURCE3 6 4.5981 +n2-pe-o 44.34 115.39 SOURCE3 1 0.0000 +n2-pe-p2 52.85 111.60 SOURCE3 1 +n2-pe-pe 48.70 109.40 SOURCE3 1 0.0000 +n2-pe-px 50.28 110.30 SOURCE3 3 6.0548 +n2-pe-py 54.11 93.68 SOURCE3 1 0.0000 +n2-pe-s 42.94 114.84 SOURCE3 3 3.6512 +n2-pe-sx 39.42 97.83 SOURCE3 1 0.0000 +n2-pe-sy 38.61 98.14 SOURCE3 1 0.0000 +ne-pe-o 42.65 110.24 SOURCE3 3 3.8478 +ne-pe-p2 52.77 104.48 SOURCE3 2 7.1207 +ne-pe-s 42.21 109.19 SOURCE3 5 3.6708 +o -pe-o 44.01 119.96 SOURCE3 1 0.0000 +o -pe-p2 52.71 114.23 SOURCE3 1 0.0000 +o -pe-pe 42.47 145.96 SOURCE3 1 0.0000 +o -pe-px 52.10 104.37 SOURCE3 1 0.0000 +o -pe-py 51.64 104.49 SOURCE3 1 0.0000 +o -pe-s 42.89 117.42 SOURCE3 2 0.0426 +o -pe-sx 38.02 106.59 SOURCE3 1 0.0000 +o -pe-sy 37.56 105.04 SOURCE3 1 0.0000 +p2-pe-pe 65.58 98.24 SOURCE3 1 0.0000 +p2-pe-px 64.12 108.28 SOURCE3 2 6.2959 +p2-pe-py 62.99 110.87 SOURCE3 3 8.1645 +p2-pe-s 53.42 111.28 SOURCE3 1 0.0000 +p2-pe-sx 51.26 95.73 SOURCE3 1 0.0000 +p2-pe-sy 50.47 95.95 SOURCE3 1 0.0000 +pe-pe-s 50.40 107.91 SOURCE3 2 1.5577 +px-pe-s 51.97 107.62 SOURCE3 2 3.7266 +py-pe-s 51.36 108.73 SOURCE3 3 5.3201 +s -pe-s 34.43 178.44 SOURCE3 1 0.0000 +s -pe-sx 38.72 108.32 SOURCE3 2 3.0318 +s -pe-sy 38.35 106.93 SOURCE3 1 0.0000 +c2-pf-ca 38.84 101.44 SOURCE3 3 same_as_c2-pe-ca +c2-pf-cf 38.68 103.01 SOURCE3 4 same_as_c2-pe-ce +c2-pf-ch 40.85 104.03 SOURCE3 3 same_as_c2-pe-cg +c2-pf-n2 44.94 94.14 SOURCE3 1 same_as_c2-pe-n2 +c2-pf-nf 41.85 98.70 SOURCE3 12 same_as_c2-pe-ne +c2-pf-o 41.06 115.16 SOURCE3 2 same_as_c2-pe-o +c2-pf-p2 50.94 107.82 SOURCE3 1 same_as_c2-pe-p2 +c2-pf-pf 48.17 102.99 SOURCE3 9 same_as_c2-pe-pe +c2-pf-px 51.11 97.37 SOURCE3 4 same_as_c2-pe-px +c2-pf-py 50.92 96.71 SOURCE3 4 same_as_c2-pe-py +c2-pf-s 41.06 111.16 SOURCE3 2 same_as_c2-pe-s +c2-pf-sx 38.51 95.11 SOURCE3 4 same_as_c2-pe-sx +c2-pf-sy 37.78 95.56 SOURCE3 2 same_as_c2-pe-sy +ca-pf-n2 40.97 102.03 SOURCE3 1 same_as_ca-pe-n2 +ca-pf-o 40.40 106.88 SOURCE3 2 same_as_ca-pe-o +ca-pf-p2 50.96 100.79 SOURCE3 1 same_as_ca-pe-p2 +ca-pf-pe 48.44 99.70 SOURCE3 2 0.0000 +ca-pf-s 40.07 107.93 SOURCE3 1 same_as_ca-pe-s +c -pf-c2 38.58 97.30 SOURCE3 3 same_as_c-pe-c2 +cf-pf-n2 41.45 100.55 SOURCE3 1 same_as_ce-pe-n2 +cf-pf-o 40.47 107.44 SOURCE3 1 same_as_ce-pe-o +cf-pf-p2 51.42 99.56 SOURCE3 1 same_as_ce-pe-p2 +cf-pf-s 40.65 105.54 SOURCE3 1 same_as_ce-pe-s +ch-pf-n2 44.31 101.79 SOURCE3 1 same_as_cg-pe-n2 +ch-pf-o 43.57 107.62 SOURCE3 1 same_as_cg-pe-o +ch-pf-p2 52.47 104.68 SOURCE3 2 same_as_cg-pe-p2 +ch-pf-s 42.30 108.60 SOURCE3 4 same_as_cg-pe-s +n2-pf-n2 45.26 108.14 SOURCE3 1 same_as_n2-pe-n2 +n2-pf-nf 42.89 106.80 SOURCE3 6 same_as_n2-pe-ne +n2-pf-o 44.34 115.39 SOURCE3 1 same_as_n2-pe-o +n2-pf-p2 52.85 111.60 SOURCE3 1 same_as_n2-pe-p2 +n2-pf-pf 48.70 109.40 SOURCE3 1 same_as_n2-pe-pe +n2-pf-px 50.28 110.30 SOURCE3 3 same_as_n2-pe-px +n2-pf-py 54.11 93.68 SOURCE3 1 same_as_n2-pe-py +n2-pf-s 42.94 114.84 SOURCE3 3 same_as_n2-pe-s +n2-pf-sx 39.42 97.83 SOURCE3 1 same_as_n2-pe-sx +n2-pf-sy 38.61 98.14 SOURCE3 1 same_as_n2-pe-sy +nf-pf-o 42.65 110.24 SOURCE3 3 same_as_ne-pe-o +nf-pf-p2 52.77 104.48 SOURCE3 2 same_as_ne-pe-p2 +nf-pf-s 42.21 109.19 SOURCE3 5 same_as_ne-pe-s +o -pf-o 44.01 119.96 SOURCE3 1 same_as_o-pe-o +o -pf-p2 52.71 114.23 SOURCE3 1 same_as_o-pe-p2 +o -pf-pf 42.47 145.96 SOURCE3 1 same_as_o-pe-pe +o -pf-px 52.10 104.37 SOURCE3 1 same_as_o-pe-px +o -pf-py 51.64 104.49 SOURCE3 1 same_as_o-pe-py +o -pf-s 42.89 117.42 SOURCE3 2 same_as_o-pe-s +o -pf-sx 38.02 106.59 SOURCE3 1 same_as_o-pe-sx +o -pf-sy 37.56 105.04 SOURCE3 1 same_as_o-pe-sy +p2-pf-pf 65.58 98.24 SOURCE3 1 same_as_p2-pe-pe +p2-pf-px 64.12 108.28 SOURCE3 2 same_as_p2-pe-px +p2-pf-py 62.99 110.87 SOURCE3 3 same_as_p2-pe-py +p2-pf-s 53.42 111.28 SOURCE3 1 same_as_p2-pe-s +p2-pf-sx 51.26 95.73 SOURCE3 1 same_as_p2-pe-sx +p2-pf-sy 50.47 95.95 SOURCE3 1 same_as_p2-pe-sy +pf-pf-s 50.40 107.91 SOURCE3 2 same_as_pe-pe-s +px-pf-s 51.97 107.62 SOURCE3 2 same_as_px-pe-s +py-pf-s 51.36 108.73 SOURCE3 3 same_as_py-pe-s +s -pf-s 34.43 178.44 SOURCE3 1 same_as_s-pe-s +s -pf-sx 38.72 108.32 SOURCE3 2 same_as_s-pe-sx +s -pf-sy 38.35 106.93 SOURCE3 1 same_as_s-pe-sy +c3-px-ca 36.97 104.79 SOURCE3 1 0.0000 +c3-px-ce 37.00 104.86 SOURCE3 4 0.6354 +c3-px-cf 37.00 104.86 SOURCE3 4 same_as_c3-px-ce +c3-px-ne 39.55 102.46 SOURCE3 7 1.8685 +c3-px-nf 39.55 102.46 SOURCE3 7 same_as_c3-px-ne +c3-px-o 39.39 113.68 SOURCE3 28 4.8990 +c3-px-pe 47.82 105.73 SOURCE3 10 4.4059 +c3-px-pf 47.82 105.73 SOURCE3 10 same_as_c3-px-pe +c3-px-py 45.50 103.11 SOURCE3 3 0.8680 +c3-px-sx 36.06 99.55 SOURCE3 1 0.0000 +c3-px-sy 35.30 103.41 SOURCE3 1 0.0000 +ca-px-ca 37.08 104.15 SOURCE3 2 3.6168 +ca-px-o 40.49 107.50 SOURCE3 5 5.7355 +c -px-c3 36.70 101.72 SOURCE3 1 0.0000 +ce-px-ce 37.15 104.21 SOURCE3 1 0.0000 +ce-px-o 39.42 113.79 SOURCE3 6 0.3877 +cf-px-cf 37.15 104.21 SOURCE3 1 same_as_ce-px-ce +cf-px-o 39.42 113.79 SOURCE3 6 same_as_ce-px-o +c -px-o 37.98 114.47 SOURCE3 1 0.0000 +ne-px-ne 41.92 103.22 SOURCE3 2 0.6807 +ne-px-o 42.27 114.13 SOURCE3 11 8.9737 +nf-px-nf 41.92 103.22 SOURCE3 2 same_as_ne-px-ne +nf-px-o 42.27 114.13 SOURCE3 11 same_as_ne-px-o +o -px-pe 49.41 116.50 SOURCE3 12 8.2925 +o -px-pf 49.41 116.50 SOURCE3 12 same_as_o-px-pe +o -px-py 45.90 114.20 SOURCE3 5 1.7165 +o -px-sx 35.81 112.81 SOURCE3 3 0.8799 +o -px-sy 35.59 113.54 SOURCE3 3 0.5010 +pe-px-pe 61.38 110.71 SOURCE3 1 0.0000 +pf-px-pf 61.38 110.71 SOURCE3 1 same_as_pe-px-pe +py-px-py 56.72 107.78 SOURCE3 1 0.0000 +sx-px-sx 36.76 96.24 SOURCE3 1 0.0000 +sy-px-sy 35.53 102.36 SOURCE3 1 0.0000 +c3-py-n4 37.34 103.83 SOURCE3 4 0.0000 +c3-py-na 38.76 106.89 SOURCE3 2 0.0000 +c3-py-o 38.95 117.87 SOURCE3 13 2.3554 +c3-py-oh 41.22 100.16 SOURCE3 2 0.0000 +c3-py-os 40.15 105.39 SOURCE3 1 0.0000 +c3-py-px 44.89 106.27 SOURCE3 2 0.0000 +c3-py-py 43.54 113.97 SOURCE3 10 1.6346 +c3-py-sx 34.74 106.36 SOURCE3 4 0.0000 +ca-py-ca 36.99 107.55 SOURCE3 1 0.0000 +ca-py-o 39.82 113.98 SOURCE3 3 0.5309 +ca-py-oh 40.90 102.68 SOURCE4 5 1.2945 +ca-py-os 40.66 103.75 SOURCE3 2 0.0000 +c -py-c3 35.71 110.36 SOURCE3 1 0.0000 +c -py-c 36.23 104.20 SOURCE3 1 0.0000 +ce-py-ce 37.29 106.54 SOURCE3 1 0.0000 +ce-py-o 40.24 112.16 SOURCE3 5 3.2594 +ce-py-oh 40.58 104.77 SOURCE3 6 2.1852 +ce-py-os 40.82 103.34 SOURCE3 2 0.0000 +cf-py-cf 37.29 106.54 SOURCE3 1 same_as_ce-py-ce +cf-py-o 40.24 112.16 SOURCE3 5 same_as_ce-py-o +cf-py-oh 40.58 104.77 SOURCE3 6 same_as_ce-py-oh +cf-py-os 40.82 103.34 SOURCE3 2 same_as_ce-py-os +c -py-o 38.52 115.25 SOURCE3 6 2.6519 +c -py-oh 40.03 102.14 SOURCE3 6 1.0654 +c -py-os 41.32 95.74 SOURCE3 3 9.0999 +n3-py-ne 41.93 108.44 SOURCE4 12 0.9498 +n4-py-o 38.83 115.58 SOURCE3 4 0.0000 +n4-py-py 63.24 55.10 SOURCE3 4 0.0000 +na-py-o 40.78 122.40 SOURCE3 2 0.0000 +na-py-py 67.66 50.88 SOURCE3 2 0.0000 +ne-py-ne 43.51 106.29 SOURCE3 1 0.0000 +ne-py-o 44.00 113.21 SOURCE3 15 3.8894 +ne-py-oh 44.13 104.70 SOURCE3 26 2.7513 +ne-py-os 44.80 101.33 SOURCE3 2 0.0000 +nf-py-nf 43.51 106.29 SOURCE3 1 same_as_ne-py-ne +nf-py-o 44.00 113.21 SOURCE3 15 same_as_ne-py-o +nf-py-oh 44.13 104.70 SOURCE3 26 same_as_ne-py-oh +nf-py-os 44.80 101.33 SOURCE3 2 same_as_ne-py-os +oh-py-oh 45.06 101.78 SOURCE3 35 2.2937 +oh-py-pe 50.99 104.84 SOURCE3 22 2.0337 +oh-py-pf 50.99 104.84 SOURCE3 22 same_as_oh-py-pe +oh-py-px 47.75 104.30 SOURCE3 8 1.2772 +oh-py-py 48.91 100.45 SOURCE3 6 0.0000 +oh-py-sx 37.44 100.94 SOURCE3 4 0.0000 +oh-py-sy 38.51 101.47 SOURCE3 6 0.2490 +o -py-oh 43.74 116.14 SOURCE3 79 2.1455 +o -py-os 43.55 116.79 SOURCE3 17 1.3534 +o -py-pe 49.46 114.56 SOURCE3 12 3.6114 +o -py-pf 49.46 114.56 SOURCE3 12 same_as_o-py-pe +o -py-px 46.50 111.37 SOURCE3 5 0.3803 +o -py-py 44.97 120.43 SOURCE3 16 6.0629 +os-py-os 45.06 101.25 SOURCE3 8 2.0860 +os-py-py 47.94 104.48 SOURCE3 4 0.0000 +os-py-sx 36.90 103.86 SOURCE3 2 0.0000 +os-py-sy 38.37 102.12 SOURCE3 2 0.0000 +o -py-sx 34.68 118.56 SOURCE3 7 6.2976 +o -py-sy 36.96 111.71 SOURCE3 5 1.1937 +pe-py-pe 61.78 107.14 SOURCE3 1 0.0000 +pf-py-pf 61.78 107.14 SOURCE3 1 same_as_pe-py-pe +py-py-py 55.80 112.70 SOURCE3 1 0.0000 +py-py-sx 58.65 61.54 SOURCE3 4 0.0000 +sy-py-sy 36.13 105.17 SOURCE3 1 0.0000 +c1-s2-o 65.76 117.25 SOURCE3 1 0.0000 +c2-s2-n2 68.67 110.84 SOURCE3 1 0.0000 +c2-s2-o 66.18 114.70 SOURCE2 1 0.0000 +cl-s2-n1 53.42 117.70 SOURCE2 1 0.0000 +f -s2-n1 66.15 116.90 SOURCE2 1 0.0000 +n1-s2-o 73.05 108.46 HF/6-31G* 1 +n2-s2-o 67.93 121.20 SOURCE2 2 0.8000 +o -s2-o 67.99 116.17 SOURCE3 1 0.0000 +o -s2-s 63.79 118.30 SOURCE2 1 0.0000 +s -s2-s 63.50 115.04 SOURCE3 1 0.0000 +br-s4-br 64.61 98.02 SOURCE3 1 +br-s4-c3 62.19 92.98 SOURCE3 1 0.0000 +br-s4-o 59.20 112.07 SOURCE3 1 0.0000 +c1-s4-c1 65.35 93.55 SOURCE3 1 0.0000 +c1-s4-o 65.98 110.36 SOURCE3 2 0.0000 +c2-s4-c2 62.00 102.29 SOURCE3 1 +c2-s4-c3 63.48 94.95 SOURCE3 1 +c2-s4-o 66.61 107.09 SOURCE3 1 +c3-s4-c3 62.07 96.82 SOURCE3 11 1.5580 +c3-s4-ca 62.99 95.00 SOURCE3 1 +c3-s4-f 66.32 91.70 SOURCE3 1 0.0000 +c3-s4-hs 46.55 90.60 SOURCE3 1 0.0000 +c3-s4-i 52.86 90.53 SOURCE3 1 0.0000 +c3-s4-n2 69.07 90.59 SOURCE3 1 +c3-s4-n3 65.18 94.49 SOURCE3 4 1.5570 +c3-s4-n 64.28 96.07 SOURCE3 4 1.0354 +c3-s4-n4 61.99 92.47 SOURCE3 1 0.0000 +c3-s4-na 65.11 93.07 SOURCE3 10 1.8813 +c3-s4-nh 64.51 97.08 SOURCE3 1 0.0000 +c3-s4-no 62.53 89.53 SOURCE3 1 0.0000 +c3-s4-o 65.63 106.21 SOURCE3 60 2.0426 +c3-s4-oh 68.22 90.25 SOURCE4 8 0.3023 +c3-s4-os 68.23 90.06 SOURCE3 4 0.4484 +c3-s4-p2 76.43 94.37 SOURCE3 1 +c3-s4-p3 78.19 96.54 SOURCE3 4 1.3634 +c3-s4-p4 73.69 97.40 SOURCE3 1 +c3-s4-p5 78.32 99.18 SOURCE3 1 +c3-s4-s4 64.31 89.50 SOURCE3 1 +c3-s4-s 61.31 98.72 SOURCE3 2 0.0185 +c3-s4-s6 61.62 97.48 SOURCE3 1 +c3-s4-sh 60.74 94.66 SOURCE3 1 0.0000 +c3-s4-ss 60.58 95.31 SOURCE3 3 1.4101 +ca-s4-ca 63.26 95.21 SOURCE3 1 +ca-s4-o 66.01 106.63 SOURCE3 1 +c -s4-c3 61.53 95.07 SOURCE3 1 +c -s4-c 63.34 86.83 SOURCE3 1 +cl-s4-cl 53.89 97.68 SOURCE3 1 0.0000 +cl-s4-o 58.13 108.34 SOURCE3 2 0.0000 +c -s4-o 63.97 106.17 SOURCE3 1 +cx-s4-cx 86.71 48.80 SOURCE2 1 0.0000 +cx-s4-o 64.10 110.00 SOURCE2 1 0.0000 +f -s4-f 69.99 92.71 SOURCE2 3 0.1490 +f -s4-o 70.11 106.81 SOURCE2 2 0.0100 +f -s4-s 59.78 107.50 SOURCE2 1 0.0000 +hs-s4-hs 37.79 87.00 SOURCE3 2 0.0202 +hs-s4-n1 51.22 90.51 HF/6-31G* 1 +hs-s4-o 49.80 110.27 SOURCE3 5 0.1908 +i -s4-i 54.45 97.29 SOURCE3 1 +i -s4-o 47.32 113.91 SOURCE3 1 0.0000 +n1-s4-n1 72.41 94.02 HF/6-31G* 1 +n1-s4-o 70.24 110.09 HF/6-31G* 1 +n2-s4-n2 75.77 90.17 SOURCE3 1 +n2-s4-o 72.12 107.57 SOURCE3 1 +n3-s4-n3 68.89 91.19 SOURCE3 1 0.0000 +n3-s4-o 67.59 109.07 SOURCE3 6 2.3605 +n4-s4-n4 60.39 94.61 SOURCE3 1 0.0000 +n4-s4-o 63.17 104.91 SOURCE3 3 0.4370 +na-s4-na 63.63 103.10 SOURCE3 1 +na-s4-o 66.52 109.75 SOURCE3 10 2.6919 +nh-s4-nh 68.96 92.24 SOURCE3 1 0.0000 +nh-s4-o 68.40 107.54 SOURCE3 3 0.0401 +n -s4-n 68.03 91.30 SOURCE3 1 +n -s4-o 68.09 105.70 SOURCE3 4 1.6857 +no-s4-no 63.55 83.40 SOURCE3 1 0.0000 +no-s4-o 62.93 103.58 SOURCE3 3 1.5109 +oh-s4-oh 69.00 100.34 SOURCE3 1 +o -s4-o 74.43 110.61 SOURCE3 5 3.6413 +o -s4-oh 69.42 110.13 SOURCE4 10 0.5760 +o -s4-os 69.67 109.02 SOURCE3 8 1.5005 +o -s4-p2 76.18 106.77 SOURCE3 1 +o -s4-p3 79.76 106.51 SOURCE3 8 4.0943 +o -s4-p4 75.38 103.36 SOURCE3 1 +o -s4-p5 85.32 96.95 SOURCE3 1 +o -s4-s4 63.80 104.55 SOURCE3 1 +o -s4-s 61.69 112.22 SOURCE3 4 2.8682 +o -s4-s6 64.33 102.84 SOURCE3 1 +o -s4-sh 60.56 107.51 SOURCE3 3 0.7511 +os-s4-os 71.26 93.68 SOURCE3 2 2.4166 +o -s4-ss 60.06 109.49 SOURCE3 5 1.8509 +p2-s4-p2 98.20 92.62 SOURCE3 1 +p3-s4-p3 101.37 95.71 SOURCE3 2 1.2239 +p5-s4-p5 104.72 93.86 SOURCE3 1 +s4-s4-s4 65.42 90.17 SOURCE3 1 +s4-s4-s6 65.42 90.17 SOURCE3 1 +s6-s4-s6 64.23 93.52 SOURCE3 1 +sh-s4-sh 58.79 102.76 SOURCE3 1 0.0000 +sh-s4-ss 58.85 102.64 SOURCE3 1 +s -s4-s 59.87 108.08 SOURCE3 1 0.0000 +ss-s4-ss 61.05 95.47 SOURCE3 1 0.0000 +br-s6-br 67.11 101.57 SOURCE3 1 0.0000 +br-s6-c3 63.24 98.99 SOURCE3 1 0.0000 +br-s6-f 63.06 100.60 SOURCE2 1 0.0000 +br-s6-o 63.90 107.58 SOURCE3 6 0.3000 +c1-s6-c1 64.09 99.99 SOURCE3 1 0.0000 +c1-s6-o 68.10 108.23 SOURCE3 4 0.0000 +c2-s6-c2 61.86 102.75 SOURCE3 1 +c2-s6-c3 61.23 104.05 SOURCE3 1 +c2-s6-o 67.53 106.58 SOURCE3 1 +c3-s6-c3 61.35 102.83 SOURCE3 7 1.2531 +c3-s6-ca 61.51 103.17 SOURCE3 1 +c3-s6-cy 62.55 94.57 SOURCE4 8 0.4183 +c3-s6-f 65.73 97.11 SOURCE3 1 0.0000 +c3-s6-hs 44.94 100.62 SOURCE3 1 0.0000 +c3-s6-i 50.82 97.74 SOURCE3 1 0.0000 +c3-s6-n2 63.42 112.95 SOURCE4 11 0.7920 +c3-s6-n3 65.71 101.38 SOURCE4 60 0.9507 +c3-s6-n 63.84 102.97 SOURCE3 4 0.8785 +c3-s6-n4 61.33 99.40 SOURCE3 3 0.4695 +c3-s6-na 63.68 102.81 SOURCE3 10 3.1256 +c3-s6-nh 63.74 104.31 SOURCE4 34 1.5848 +c3-s6-no 60.08 99.57 SOURCE3 1 0.0000 +c3-s6-o 66.59 108.32 SOURCE3 112 1.8014 +c3-s6-oh 67.71 98.60 SOURCE4 42 0.8366 +c3-s6-os 68.68 96.32 SOURCE4 30 0.4539 +c3-s6-p2 72.54 106.47 SOURCE3 1 +c3-s6-p3 76.24 103.40 SOURCE3 3 0.8516 +c3-s6-p4 71.10 104.12 SOURCE3 1 +c3-s6-p5 77.16 103.46 SOURCE3 1 +c3-s6-s4 61.78 98.10 SOURCE3 1 +c3-s6-s 60.70 104.50 SOURCE3 1 0.0000 +c3-s6-s6 60.60 101.95 SOURCE3 1 +c3-s6-sh 60.07 101.84 SOURCE3 1 0.0000 +c3-s6-ss 59.68 102.47 SOURCE3 3 1.7451 +ca-s6-ca 61.80 103.08 SOURCE3 1 +ca-s6-o 68.37 104.07 SOURCE4 59 0.5636 +c -s6-c3 60.12 101.24 SOURCE3 1 +c -s6-c 59.07 99.82 SOURCE3 1 +cc-s6-o 65.29 103.63 SOURCE4 9 0.5934 +cl-s6-cl 52.93 101.25 SOURCE3 1 0.0000 +cl-s6-f 57.88 99.00 SOURCE2 1 0.0000 +cl-s6-o 58.51 107.66 SOURCE3 4 0.0000 +c -s6-o 63.97 107.97 SOURCE3 1 +c -s6-os 64.36 102.12 SOURCE3 1 +cx-s6-cx 86.21 54.70 SOURCE2 1 0.0000 +cy-s6-o 63.83 110.22 SOURCE4 20 1.1009 +f -s6-f 70.81 94.70 SOURCE2 3 0.9899 +f -s6-o 72.38 106.48 SOURCE3 2 0.0000 +hs-s6-hs 35.84 99.02 SOURCE3 2 0.0595 +hs-s6-n1 54.71 97.27 HF/6-31G* 1 +hs-s6-o 51.91 107.60 SOURCE3 10 0.0343 +i -s6-i 53.90 99.25 SOURCE3 1 +i -s6-o 47.73 109.74 SOURCE3 2 0.0000 +n1-s6-n1 83.71 95.52 HF/6-31G* 1 +n1-s6-o 78.79 107.52 HF/6-31G* 1 +n2-s6-n2 75.20 98.61 SOURCE3 1 +n2-s6-o 72.08 116.41 SOURCE3 3 5.0830 +n2-s6-oh 71.75 106.96 SOURCE3 2 0.0000 +n2-s6-os 73.30 103.25 SOURCE3 1 +n3-s6-n3 71.49 98.57 SOURCE4 7 0.2690 +n3-s6-o 72.90 106.80 SOURCE3 14 1.7908 +n3-s6-os 72.84 99.26 SOURCE4 8 0.5141 +n4-s6-n4 59.97 101.85 SOURCE3 1 0.0000 +n4-s6-o 65.83 102.92 SOURCE3 10 1.5434 +na-s6-na 67.74 98.04 SOURCE3 1 +na-s6-o 70.46 105.67 SOURCE3 20 0.8019 +nh-s6-nh 70.22 94.56 SOURCE3 1 0.0000 +nh-s6-o 70.23 109.12 SOURCE3 6 0.9556 +n -s6-n 66.18 104.16 SOURCE3 1 +n -s6-o 70.74 105.91 SOURCE3 8 0.2953 +no-s6-no 61.24 91.63 SOURCE3 1 0.0000 +no-s6-o 62.67 107.43 SOURCE3 6 1.5494 +n -s6-os 70.81 99.23 SOURCE4 5 0.9794 +oh-s6-oh 73.67 100.34 SOURCE3 6 0.0076 +oh-s6-os 75.33 96.62 SOURCE4 26 0.6688 +oh-s6-p2 75.13 109.67 SOURCE3 2 0.0000 +o -s6-o 74.58 119.73 SOURCE4 324 2.0530 +o -s6-oh 74.13 108.21 SOURCE3 18 0.7437 +o -s6-os 74.58 107.84 SOURCE3 12 0.7025 +o -s6-p2 76.65 106.61 SOURCE3 1 +o -s6-p3 80.16 107.07 SOURCE3 22 1.0550 +o -s6-p4 73.92 105.67 SOURCE3 1 +o -s6-p5 81.69 106.64 SOURCE3 1 +o -s6-s4 63.02 107.85 SOURCE3 1 +o -s6-s 63.52 110.29 SOURCE3 6 2.2405 +o -s6-s6 63.55 106.07 SOURCE3 1 +o -s6-sh 62.53 106.81 SOURCE3 6 0.6292 +os-s6-os 74.80 98.70 SOURCE3 1 0.0000 +o -s6-ss 62.06 107.43 SOURCE3 10 1.1423 +p3-s6-p3 94.93 110.17 SOURCE3 4 5.3678 +p5-s6-p5 99.25 104.49 SOURCE3 1 +s4-s6-s4 61.51 101.99 SOURCE3 1 +s4-s6-s6 65.42 90.17 SOURCE3 1 +s6-s6-s6 61.12 103.29 SOURCE3 1 +sh-s6-sh 59.41 106.43 SOURCE3 1 0.0000 +sh-s6-ss 60.36 102.64 SOURCE3 1 +s -s6-s 60.63 109.34 SOURCE3 1 0.0000 +ss-s6-ss 60.46 101.82 SOURCE3 1 0.0000 +br-sh-hs 43.54 95.64 SOURCE3 1 0.0000 +c1-sh-hs 48.23 95.99 calculated_based_on_C#C-SH 0 +c2-sh-hs 45.81 97.08 SOURCE4 5 0.3132 +c3-sh-hs 44.94 96.60 SOURCE3 12 0.8009 +ca-sh-hs 46.32 94.84 SOURCE4 13 0.4130 +cc-sh-hs 46.41 95.38 SOURCE4 8 1.1410 +c -sh-hs 45.96 96.07 SOURCE3 6 1.1164 +f -sh-hs 48.09 96.50 SOURCE3 1 0.0000 +hs-sh-hs 37.45 93.72 SOURCE3 3 0.4777 +hs-sh-i 37.09 96.44 SOURCE3 1 0.0000 +hs-sh-n1 51.69 93.51 HF/6-31G* 1 +hs-sh-n2 48.12 95.82 SOURCE3 5 3.1495 +hs-sh-n 48.41 95.59 SOURCE3 4 3.9065 +hs-sh-n3 48.06 95.98 SOURCE3 3 1.1735 +hs-sh-n4 47.15 93.13 SOURCE3 3 0.1675 +hs-sh-na 48.12 97.38 SOURCE3 9 1.0223 +hs-sh-nh 47.52 101.11 SOURCE3 1 0.0000 +hs-sh-no 47.35 92.93 SOURCE3 1 0.0000 +hs-sh-o 48.22 109.23 SOURCE3 2 0.0068 +hs-sh-oh 48.75 98.64 SOURCE3 2 0.0605 +hs-sh-os 49.35 98.15 SOURCE3 3 0.1661 +hs-sh-p2 56.52 99.12 SOURCE3 10 5.4110 +hs-sh-p3 53.11 95.81 SOURCE3 3 0.4396 +hs-sh-p4 54.01 94.22 SOURCE3 4 0.7605 +hs-sh-p5 54.80 94.52 SOURCE3 3 0.5589 +hs-sh-s 40.94 102.87 SOURCE3 2 0.0000 +hs-sh-s4 42.04 92.16 SOURCE3 3 1.6519 +hs-sh-s6 42.91 93.83 SOURCE3 3 1.2561 +hs-sh-sh 42.80 99.07 SOURCE3 2 0.0000 +hs-sh-ss 42.59 99.17 SOURCE3 3 0.2457 +br-ss-br 67.00 102.92 SOURCE3 1 0.0000 +br-ss-c3 63.06 99.03 SOURCE3 1 0.0000 +c1-ss-c1 66.30 98.30 SOURCE2 1 0.0000 +c1-ss-c3 62.89 99.90 SOURCE2 1 0.0000 +c2-ss-c2 63.71 99.56 SOURCE3 1 0.0000 +c2-ss-c3 61.87 100.37 SOURCE4 100 2.3280 +c2-ss-cy 65.30 88.61 SOURCE4 27 0.4481 +c2-ss-n2 64.45 106.76 SOURCE3 1 0.0000 +c2-ss-na 65.02 100.51 SOURCE3 6 6.9702 +c2-ss-os 69.78 89.76 SOURCE3 1 0.0000 +c2-ss-ss 64.78 92.26 SOURCE3 1 0.0000 +c3-ss-c3 60.63 99.92 SOURCE3 14 2.0723 +c3-ss-ca 60.80 102.12 SOURCE4 161 1.3084 +c3-ss-cc 61.74 100.75 CORR 87 +c3-ss-cd 61.74 100.75 CORR 87 +c3-ss-cl 56.40 99.40 SOURCE2 1 0.0000 +c3-ss-cy 61.94 94.32 SOURCE4 62 0.3646 +c3-ss-f 63.40 97.49 SOURCE3 1 0.0000 +c3-ss-i 56.03 100.00 SOURCE3 1 0.0000 +c3-ss-n1 65.93 98.44 HF/6-31G* 1 +c3-ss-n2 65.94 96.42 SOURCE3 5 1.3604 +c3-ss-n3 64.10 98.83 SOURCE3 3 0.2909 +c3-ss-n 63.71 100.30 SOURCE3 4 0.6579 +c3-ss-n4 62.94 97.79 SOURCE3 3 0.2002 +c3-ss-na 63.51 100.14 SOURCE3 12 1.7415 +c3-ss-nh 63.75 100.63 SOURCE3 1 0.0000 +c3-ss-no 62.40 98.62 SOURCE3 1 0.0000 +c3-ss-o 64.67 106.60 SOURCE3 2 1.6714 +c3-ss-oh 65.29 98.28 SOURCE3 2 1.4326 +c3-ss-os 64.97 98.21 SOURCE3 4 1.7097 +c3-ss-p2 80.22 98.41 SOURCE3 8 0.9454 +c3-ss-p3 76.29 98.70 SOURCE3 3 0.0356 +c3-ss-p4 76.93 98.16 SOURCE3 4 0.1361 +c3-ss-p5 75.86 100.22 SOURCE4 23 1.1410 +c3-ss-s4 60.11 96.37 SOURCE3 3 0.0202 +c3-ss-s 59.94 101.90 SOURCE3 1 0.0000 +c3-ss-s6 60.94 96.76 SOURCE3 3 1.5680 +c3-ss-sh 60.36 101.93 SOURCE3 1 0.0000 +c3-ss-ss 60.34 103.10 SOURCE4 70 1.3377 +ca-ss-ca 62.76 98.71 SOURCE4 97 1.2321 +ca-ss-cc 66.53 89.47 CORR 134 +ca-ss-cd 66.53 89.47 CORR 134 +ca-ss-cl 56.45 101.05 SOURCE3 1 0.0000 +ca-ss-n 65.76 97.16 SOURCE3 1 +ca-ss-na 64.76 99.32 SOURCE3 1 +ca-ss-nc 69.21 94.76 SOURCE3 1 0.0000 +ca-ss-nd 69.21 94.76 SOURCE3 1 same_as_ca-ss-nc +ca-ss-ss 60.39 104.90 SOURCE4 19 0.8743 +c -ss-c2 65.63 92.43 SOURCE3 1 0.0000 +c -ss-c3 61.48 100.29 SOURCE3 5 2.2127 +c -ss-c 62.20 101.40 SOURCE3 1 0.0000 +c -ss-cc 65.61 92.43 SOURCE4 14 2.3600 +cc-ss-cc 67.01 89.91 SOURCE3 11 2.2164 +cc-ss-cd 67.07 89.74 SOURCE4 49 0.7509 +cc-ss-n 66.42 97.16 SOURCE3 1 same_as_cd-ss-n +cc-ss-na 65.39 99.33 SOURCE3 18 same_as_cd-ss-na +cc-ss-nc 70.31 94.08 CORR 13 +cc-ss-os 66.48 98.81 SOURCE3 2 2.1583 +cc-ss-ss 63.91 94.76 CORR 13 +cd-ss-cd 67.01 89.91 SOURCE3 11 2.2164 +cd-ss-n 66.42 97.16 SOURCE3 1 0.0000 +cd-ss-na 65.39 99.33 SOURCE3 18 2.5847 +cd-ss-nd 70.31 94.08 CORR 13 +cd-ss-os 66.48 98.81 SOURCE3 2 same_as_cc-ss-os +cd-ss-ss 63.91 94.76 CORR 13 +cl-ss-cl 52.39 103.37 SOURCE3 1 0.0000 +cx-ss-cx 87.49 48.30 SOURCE2 1 0.0000 +f -ss-f 66.18 98.30 SOURCE2 1 0.0000 +f -ss-ss 59.85 108.30 SOURCE2 1 0.0000 +i -ss-i 58.15 106.29 SOURCE3 1 0.0000 +n1-ss-n1 73.07 96.96 HF/6-31G* 1 +n2-ss-n2 71.12 96.75 SOURCE3 1 0.0000 +n3-ss-n3 66.50 102.34 SOURCE3 1 0.0000 +n4-ss-n4 63.55 101.19 SOURCE3 1 0.0000 +na-ss-na 65.92 102.81 SOURCE3 1 0.0000 +nc-ss-nc 75.03 97.94 CORR 9 +nd-ss-nd 75.03 97.94 CORR 9 +nh-ss-nh 65.30 107.89 SOURCE3 1 0.0000 +n -ss-n 66.45 103.10 SOURCE3 1 0.0000 +no-ss-no 61.43 106.43 SOURCE3 1 0.0000 +oh-ss-oh 68.23 104.25 SOURCE3 1 0.0000 +o -ss-o 69.80 119.30 SOURCE2 1 0.0000 +o -ss-p5 78.64 106.41 SOURCE3 1 0.0000 +o -ss-s6 62.35 105.39 SOURCE3 1 +os-ss-os 67.76 102.99 SOURCE3 1 0.0000 +o -ss-ss 62.04 112.70 SOURCE2 1 0.0000 +p2-ss-p2 105.52 99.52 SOURCE3 1 0.0000 +p3-ss-p3 96.77 101.67 SOURCE3 1 +p5-ss-p5 103.25 89.83 SOURCE3 1 0.0000 +s4-ss-s4 60.86 96.08 SOURCE3 1 0.0000 +s4-ss-s6 59.93 101.26 SOURCE3 1 +s6-ss-s6 60.46 101.81 SOURCE3 1 0.0000 +sh-ss-sh 60.28 107.54 SOURCE3 1 0.0000 +sh-ss-ss 60.81 106.53 SOURCE3 1 +s -ss-s 57.67 115.04 SOURCE3 1 +ss-ss-ss 60.44 108.76 SOURCE4 8 0.2385 +c3-sx-ca 61.85 96.41 SOURCE4 13 0.3130 +c3-sx-cc 62.52 95.11 SOURCE4 17 0.6557 +c3-sx-ce 62.82 94.95 SOURCE3 3 0.0007 +c3-sx-cf 62.82 94.95 SOURCE3 3 same_as_c3-sx-ce +c3-sx-ne 65.33 90.06 SOURCE3 5 1.9627 +c3-sx-nf 65.33 90.06 SOURCE3 5 same_as_c3-sx-ne +c3-sx-o 64.94 107.88 SOURCE3 30 0.8721 +c3-sx-pe 76.99 94.32 SOURCE3 7 0.5547 +c3-sx-pf 76.99 94.32 SOURCE3 7 same_as_c3-sx-pe +c3-sx-px 74.26 96.46 SOURCE3 3 1.3351 +c3-sx-py 74.13 95.67 SOURCE3 1 0.0000 +c3-sx-sx 57.22 91.47 SOURCE3 4 1.9919 +c3-sx-sy 58.71 95.47 SOURCE3 3 2.8422 +ca-sx-ca 61.97 95.21 SOURCE3 1 0.0000 +ca-sx-o 64.82 106.89 SOURCE4 25 0.5562 +c -sx-c3 62.01 92.71 SOURCE3 3 0.3095 +c -sx-c 62.83 86.85 SOURCE3 1 0.0000 +cc-sx-o 65.92 104.49 SOURCE4 17 1.7759 +ce-sx-ce 63.02 94.96 SOURCE3 1 0.0000 +ce-sx-o 65.38 107.47 SOURCE3 5 0.3128 +cf-sx-cf 63.02 94.96 SOURCE3 1 same_as_ce-sx-ce +cf-sx-o 65.38 107.47 SOURCE3 5 same_as_ce-sx-o +c -sx-o 63.47 106.17 SOURCE3 5 0.9477 +ne-sx-ne 66.37 90.17 SOURCE3 1 0.0000 +ne-sx-o 65.36 109.20 SOURCE3 7 1.4542 +nf-sx-nf 66.37 90.17 SOURCE3 1 same_as_ne-sx-ne +nf-sx-o 65.36 109.20 SOURCE3 7 same_as_ne-sx-o +o -sx-pe 77.00 106.43 SOURCE3 9 2.8345 +o -sx-pf 77.00 106.43 SOURCE3 9 same_as_o-sx-pe +o -sx-px 75.16 104.77 SOURCE3 3 1.9810 +o -sx-py 73.10 109.13 SOURCE3 7 5.6840 +o -sx-sx 55.68 104.65 SOURCE3 6 3.0524 +o -sx-sy 59.44 103.41 SOURCE3 5 0.9618 +pe-sx-pe 99.19 92.62 SOURCE3 1 0.0000 +pf-sx-pf 99.19 92.62 SOURCE3 1 same_as_pe-sx-pe +py-sx-py 110.11 69.23 SOURCE3 3 17.4143 +sx-sx-sx 58.65 84.90 SOURCE3 1 0.0000 +sy-sx-sy 59.25 93.52 SOURCE3 1 0.0000 +c3-sy-ca 60.74 103.86 SOURCE4 54 0.3180 +c3-sy-cc 61.24 102.19 SOURCE4 12 1.5324 +c3-sy-ce 60.79 103.81 SOURCE3 3 0.3368 +c3-sy-cf 60.79 103.81 SOURCE3 3 same_as_c3-sy-ce +c3-sy-ne 63.01 103.12 SOURCE3 5 4.1882 +c3-sy-nf 63.01 103.12 SOURCE3 5 same_as_c3-sy-ne +c3-sy-o 65.97 108.48 SOURCE3 62 0.8576 +c3-sy-pe 71.79 106.03 SOURCE3 6 2.6117 +c3-sy-pf 71.79 106.03 SOURCE3 6 same_as_c3-sy-pe +c3-sy-px 71.71 103.62 SOURCE3 3 0.7078 +c3-sy-py 73.48 103.39 SOURCE3 3 0.4563 +c3-sy-sx 56.27 104.64 SOURCE3 3 4.6276 +c3-sy-sy 57.43 100.78 SOURCE3 4 1.1633 +ca-sy-ca 60.65 104.04 SOURCE4 25 2.0762 +ca-sy-cc 60.36 105.09 SOURCE4 5 0.3628 +ca-sy-n3 64.10 102.48 SOURCE4 180 1.0802 +ca-sy-n 62.89 105.45 SOURCE4 51 1.1497 +ca-sy-ne 62.86 103.47 SOURCE4 11 1.6071 +ca-sy-nh 62.86 105.59 SOURCE4 78 1.5805 +ca-sy-o 65.84 108.73 SOURCE3 26 1.2638 +ca-sy-oh 65.64 101.25 SOURCE4 23 0.9100 +ca-sy-os 67.64 92.98 SOURCE3 1 0.0000 +c -sy-c3 60.09 101.25 SOURCE3 3 1.1850 +c -sy-c 59.23 99.81 SOURCE3 1 0.0000 +cc-sy-n3 64.10 102.54 CORR 30 +cc-sy-o 66.17 107.71 CORR 100 +cd-sy-n3 64.10 102.54 CORR 30 +cd-sy-nh 65.53 97.20 SOURCE4 6 0.2429 +cd-sy-o 66.17 107.71 CORR 100 +ce-sy-ce 61.09 102.78 SOURCE3 1 0.0000 +ce-sy-o 66.35 107.25 SOURCE3 10 0.5477 +cf-sy-cf 61.09 102.78 SOURCE3 1 same_as_ce-sy-ce +cf-sy-o 66.35 107.25 SOURCE3 10 same_as_ce-sy-o +c -sy-o 64.07 107.23 SOURCE3 10 0.8425 +f -sy-o 63.64 105.60 SOURCE4 7 0.2000 +n2-sy-o 61.16 123.53 SOURCE4 6 1.2388 +n3-sy-ne 66.36 102.40 SOURCE4 5 1.3390 +n3-sy-o 70.45 107.11 SOURCE4 375 1.1257 +na-sy-na 67.74 98.04 SOURCE3 1 +nc-sy-nc 75.24 98.04 SOURCE3 2 +nd-sy-nd 75.24 98.04 SOURCE3 2 +ne-sy-ne 66.58 98.62 SOURCE3 1 0.0000 +ne-sy-o 68.89 107.06 SOURCE3 14 2.2705 +nf-sy-nf 66.58 98.62 SOURCE3 1 same_as_ne-sy-ne +nf-sy-o 68.89 107.06 SOURCE3 14 same_as_ne-sy-o +nh-sy-o 70.18 106.38 SOURCE4 123 1.6517 +n -sy-o 69.79 107.50 SOURCE4 61 1.8720 +o -sy-o 72.40 121.88 SOURCE3 46 0.9495 +o -sy-oh 72.26 106.93 SOURCE3 8 0.7424 +o -sy-os 70.39 108.31 SOURCE4 7 0.1222 +o -sy-pe 75.40 106.90 SOURCE3 12 1.4524 +o -sy-pf 75.40 106.90 SOURCE3 12 same_as_o-sy-pe +o -sy-px 74.45 106.17 SOURCE3 6 0.7059 +o -sy-py 76.54 106.67 SOURCE3 10 0.6478 +o -sy-sx 58.62 106.33 SOURCE3 10 2.0456 +o -sy-sy 58.79 106.19 SOURCE3 12 0.1754 +py-sy-py 92.79 104.49 SOURCE3 1 0.0000 +sx-sy-sx 56.74 101.99 SOURCE3 1 0.0000 +sy-sy-sy 56.50 103.29 SOURCE3 1 0.0000 +c2-c1-cf 58.18 179.01 NEW 6 +c3-c1-ch 55.79 178.52 NEW 39 +nf-c1-s 57.59 175.81 NEW 8 +br-c2-cf 63.21 121.59 NEW 7 +cd-c2-h4 49.19 120.33 NEW 7 +cd-c2-nh 69.46 122.96 NEW 10 +cd-c2-o 72.80 123.59 NEW 6 +cf-c2-cl 58.06 123.90 NEW 11 +cf-c2-h4 49.38 122.29 NEW 75 +cf-c2-na 68.82 123.71 NEW 6 +cf-c2-nh 70.64 120.72 NEW 93 +cf-c2-no 68.45 119.65 NEW 5 +cf-c2-o 73.66 123.08 NEW 5 +cf-c2-oh 70.90 123.27 NEW 42 +cf-c2-os 70.47 122.52 NEW 51 +h4-c2-nf 52.87 119.63 NEW 10 +h5-c2-nf 52.76 119.62 NEW 17 +nf-c2-os 74.86 118.76 NEW 5 +nf-c2-ss 65.41 120.06 NEW 9 +n -c2-nf 70.89 125.38 NEW 10 +ca-c3-cf 63.81 112.33 NEW 51 +cd-c3-cx 63.85 112.55 NEW 5 +c -c3-cf 64.02 111.98 NEW 16 +cd-c3-hx 47.17 111.02 NEW 9 +cd-c3-n2 66.85 110.47 NEW 11 +cd-c3-n4 64.88 115.58 NEW 6 +cd-c3-na 66.43 113.39 NEW 8 +cd-c3-p5 76.89 116.23 NEW 6 +cf-c3-cf 64.24 111.44 NEW 18 +cf-c3-n 67.09 110.41 NEW 6 +cf-c3-oh 68.00 111.05 NEW 17 +cf-c3-os 68.64 108.10 NEW 16 +cf-c3-ss 61.87 111.10 NEW 7 +cd-ca-cq 64.63 124.30 NEW 10 +cf-ca-na 67.44 119.85 NEW 9 +ch-ca-cq 65.26 121.53 NEW 12 +cl-ca-cq 58.19 120.31 NEW 18 +cq-ca-f 67.10 119.39 NEW 16 +cq-ca-h4 48.15 120.03 NEW 27 +cq-ca-na 72.91 108.79 NEW 165 +cq-ca-nb 68.56 123.72 NEW 50 +cq-ca-nh 68.66 121.52 NEW 11 +cq-ca-oh 69.26 120.96 NEW 12 +cq-ca-ss 63.87 112.75 NEW 8 +ca-c -nf 67.74 114.39 NEW 5 +br-cd-c 63.98 115.68 NEW 8 +br-cd-cd 61.82 124.89 NEW 8 +br-cd-cc 62.26 124.56 NEW 32 +br-cd-na 64.60 121.42 NEW 6 +ca-cd-cf 62.51 127.87 NEW 11 +ca-cd-nh 67.46 122.45 NEW 9 +cd-c -cf 64.64 115.68 NEW 6 +cd-cd-f 66.35 119.41 NEW 7 +c -cd-ch 64.98 118.14 NEW 7 +cd-cd-sy 59.22 128.36 NEW 8 +cc-cd-f 67.42 121.08 NEW 28 +cc-cd-no 65.78 128.95 NEW 117 +c -cd-f 66.16 116.87 NEW 16 +ch-cd-na 67.51 122.35 NEW 5 +ch-cd-ss 62.33 120.70 NEW 12 +cd-c -h4 47.13 115.45 NEW 5 +cl-cd-na 59.37 121.61 NEW 12 +cl-cd-ss 58.09 119.85 NEW 11 +c -cd-nf 67.11 119.88 NEW 6 +cd-c -s 61.67 127.94 NEW 12 +cd-c -ss 63.47 112.52 NEW 10 +cx-cd-nc 65.61 127.75 NEW 12 +cx-cd-os 67.94 118.08 NEW 10 +cc-c -cx 63.88 117.46 NEW 13 +cc-c -nc 68.65 113.75 NEW 14 +cf-c -cx 63.95 116.25 NEW 6 +cf-c -h4 46.93 114.88 NEW 19 +cf-c -ss 63.94 110.39 NEW 5 +na-cd-no 68.48 124.90 NEW 48 +na-cd-oh 73.25 117.26 NEW 16 +na-cd-sx 63.25 117.04 NEW 13 +na-cd-sy 63.13 120.55 NEW 7 +nd-cd-no 69.31 121.54 NEW 7 +nc-cd-nc 70.88 128.17 NEW 7 +nc-cd-nf 69.29 129.66 NEW 7 +nc-cd-no 69.90 122.68 NEW 16 +nc-cd-sh 62.75 124.92 NEW 5 +nc-cd-sx 60.81 127.60 NEW 14 +nc-cd-sy 62.75 123.08 NEW 13 +nf-cd-ss 65.39 116.99 NEW 7 +n -cd-n2 74.78 114.48 NEW 15 +no-cd-os 71.01 117.59 NEW 62 +no-cd-ss 63.76 121.10 NEW 10 +ca-cc-cf 65.09 125.10 NEW 9 +ca-cc-na 67.03 123.45 NEW 39 +cd-cc-cg 64.92 126.05 NEW 30 +cd-cc-cy 63.93 122.13 NEW 10 +cd-cc-nd 69.42 123.82 NEW 14 +cc-cc-cy 63.17 120.93 NEW 6 +cf-cc-nc 68.22 124.90 NEW 5 +c -cc-h4 46.77 118.19 NEW 8 +na-cc-nh 72.43 116.98 NEW 46 +na-cc-ss 67.07 111.46 NEW 20 +nc-cc-nc 69.47 125.58 NEW 13 +oh-cc-os 75.54 111.61 NEW 6 +c2-cf-cl 57.87 119.51 NEW 24 +c2-cf-h4 48.64 125.58 NEW 11 +c2-cf-n1 72.67 117.85 NEW 7 +c2-cf-na 69.29 119.19 NEW 5 +c2-cf-oh 70.32 123.78 NEW 10 +c3-cf-ch 63.79 118.48 NEW 8 +c3-cf-ne 67.26 120.75 NEW 6 +c3-cf-nh 65.76 119.90 NEW 5 +ca-cf-cf 63.84 119.62 NEW 14 +ca-cf-cl 57.99 114.22 NEW 6 +ca-cf-h4 46.71 116.86 NEW 74 +ca-cf-nh 67.87 115.51 NEW 93 +ca-cf-os 68.60 115.58 NEW 8 +ca-cf-ss 61.21 117.73 NEW 5 +c -cf-ca 63.79 117.98 NEW 8 +cd-cf-cc 63.28 130.36 NEW 5 +c -cf-cf 63.46 120.89 NEW 16 +c -cf-ch 64.57 118.32 NEW 15 +cd-cf-h4 47.52 115.40 NEW 29 +c -cf-cl 57.67 115.40 NEW 6 +cd-cf-nh 67.31 119.17 NEW 8 +c -cf-cy 72.72 88.22 NEW 19 +cf-cf-cl 57.29 117.93 NEW 12 +cf-cf-oh 69.29 116.89 NEW 11 +ce-cf-cy 60.53 137.74 NEW 13 +ce-cf-h4 49.02 123.76 NEW 5 +ce-cf-n1 72.03 120.03 NEW 6 +ce-cf-nh 69.48 121.52 NEW 12 +ch-cf-n2 69.59 121.43 NEW 6 +c -cf-oh 68.34 117.92 NEW 5 +c -cf-os 69.09 113.78 NEW 21 +h4-cf-n1 52.58 116.36 NEW 7 +h4-cf-nf 49.72 115.81 NEW 7 +n2-cf-os 74.58 118.13 NEW 6 +n2-cf-ss 64.40 117.23 NEW 6 +nf-cf-nh 71.89 112.91 NEW 12 +ne-cf-nh 73.31 118.13 NEW 6 +ca-ce-cd 62.70 130.80 NEW 12 +c -ce-cc 64.25 117.76 NEW 10 +c -ce-n2 70.16 114.88 NEW 5 +h4-ce-nf 52.29 120.21 NEW 6 +c1-ch-cd 56.97 178.60 NEW 6 +ch-cg-cg 58.68 179.67 NEW 7 +n -c -nf 74.43 110.37 NEW 10 +ca-cq-na 68.78 119.43 NEW 21 +nb-cq-nb 71.31 125.72 NEW 5 +cd-cx-hc 47.37 113.84 NEW 15 +cf-cy-h2 45.50 117.25 NEW 17 +cf-cy-n 74.69 88.02 NEW 14 +cf-cy-ss 58.47 121.33 NEW 13 +cd-n2-na 73.01 108.92 NEW 9 +cd-n2-nh 70.37 118.47 NEW 6 +c3-n4-cd 62.84 111.09 NEW 7 +c3-na-cq 63.76 119.46 NEW 7 +ca-na-cq 65.88 120.96 NEW 20 +cd-na-cf 63.05 126.61 NEW 8 +cq-nb-nb 68.79 121.11 NEW 12 +c -n -cf 62.21 131.83 NEW 146 +ca-nc-nd 73.55 108.41 NEW 9 +c2-nf-ch 68.36 123.58 NEW 12 +c -nf-sy 61.66 116.05 NEW 6 +c3-nh-ce 63.47 119.92 NEW 20 +cd-nh-n2 68.23 119.66 NEW 5 +cd-nh-sy 61.22 122.91 NEW 23 +cf-nh-sy 63.58 112.97 NEW 7 +hn-n -nd 50.74 115.24 NEW 10 +cd-no-o 70.34 117.52 NEW 198 +n3-py-nf 41.93 108.44 NEW 12 +cd-s6-o 70.23 103.63 NEW 9 +cd-sh-hs 46.41 95.38 NEW 8 +c -ss-cd 65.61 92.43 NEW 14 +c3-sx-cd 62.52 95.11 NEW 17 +cd-sx-o 65.92 104.49 NEW 17 +c3-sy-cd 61.24 102.19 NEW 12 +ca-sy-cd 60.36 105.09 NEW 5 +ca-sy-nf 62.86 103.47 NEW 11 +cc-sy-nh 65.53 97.20 NEW 6 +n3-sy-nf 66.36 102.40 NEW 5 + +X -c -c -X 4 1.200 180.000 2.000 +X -c -c1-X 2 0.000 180.000 2.000 +X -c -cg-X 2 0.000 180.000 2.000 same as X-c-c1-X +X -c -ch-X 2 0.000 180.000 2.000 +X -c -c2-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 +X -c -cu-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 +X -c -cv-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 +X -c -ce-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 +X -c -cf-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 +X -c -c3-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230 +X -c -cx-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230 +X -c -cy-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230 +X -c -ca-X 4 4.000 180.000 2.000 optimized by Junmei Wang, Jan-2013 +X -c -cc-X 4 11.500 180.000 2.000 statistic value +X -c -cd-X 4 11.500 180.000 2.000 statistic value +X -c -n -X 4 10.000 180.000 2.000 AA,NMA (no c-n3, c-n4, c-nh) +X -c -n2-X 2 8.300 180.000 2.000 double bond, same as X-c2-n2-X +X -c -nc-X 2 8.00 180.000 2.000 same as X-C-NC-X +X -c -nd-X 2 8.00 180.000 2.000 same as X-C-NC-X +X -c -ne-X 2 0.400 180.000 2.000 single bond +X -c -nf-X 2 0.400 180.000 2.000 single bond +X -c -na-X 4 5.800 180.000 -2.000 +X -c -na-X 4 1.400 180.000 4.000 +X -c -no-X 4 1.800 180.000 2.000 +X -c -oh-X 2 4.600 180.000 2.000 Junmei et al, 1999 +X -c -os-X 2 5.400 180.000 2.000 Junmei et al, 1999 +X -c -p2-X 2 13.300 180.000 2.000 double bond, same as X-c2-p2-X +X -c -pc-X 2 4.000 180.000 2.000 estimated +X -c -pd-X 2 4.000 180.000 2.000 estimated +X -c -pe-X 2 0.000 180.000 2.000 single bond +X -c -pf-X 2 0.000 180.000 2.000 single bond +X -c -p3-X 4 6.200 180.000 2.000 +X -c -p4-X 4 5.400 180.000 2.000 +X -c -px-X 4 5.400 180.000 2.000 +X -c -p5-X 4 4.000 0.000 2.000 +X -c -py-X 4 4.000 0.000 2.000 +X -c -sh-X 2 4.500 180.000 2.000 +X -c -ss-X 2 6.200 180.000 2.000 +X -c -s4-X 4 0.800 180.000 2.000 +X -c -sx-X 4 0.800 180.000 2.000 +X -c -s6-X 6 3.000 0.000 2.000 +X -c -sy-X 6 3.000 0.000 2.000 +X -c1-c1-X 1 0.000 180.000 2.000 for both triple and single bonds +X -c1-cg-X 1 0.000 180.000 2.000 for both triple and single bonds +X -c1-ch-X 1 0.000 180.000 2.000 for both triple and single bonds +X -cg-cg-X 1 0.000 180.000 2.000 for both triple and single bonds +X -ch-ch-X 1 0.000 180.000 2.000 for both triple and single bonds +X -cg-ch-X 1 0.000 180.000 2.000 for both triple and single bonds +X -c1-c2-X 2 0.000 180.000 2.000 +X -c1-c3-X 3 0.000 180.000 2.000 +X -c1-ca-X 2 0.000 180.000 2.000 +X -c1-cc-X 2 0.000 180.000 2.000 +X -c1-cd-X 2 0.000 180.000 2.000 +X -c1-ce-X 2 0.000 180.000 2.000 +X -c1-cf-X 2 0.000 180.000 2.000 +X -c1-cu-X 2 0.000 180.000 2.000 +X -c1-cv-X 2 0.000 180.000 2.000 +X -c1-cx-X 3 0.000 180.000 2.000 +X -c1-cy-X 3 0.000 180.000 2.000 +X -c1-n -X 2 0.000 180.000 2.000 +X -c1-n2-X 1 0.000 180.000 2.000 +X -c1-n3-X 2 0.000 180.000 2.000 +X -c1-n4-X 3 0.000 180.000 2.000 +X -c1-na-X 2 0.000 180.000 2.000 +X -c1-nb-X 2 0.000 180.000 2.000 +X -c1-nc-X 2 0.000 180.000 2.000 +X -c1-nd-X 2 0.000 180.000 2.000 +X -c1-ne-X 2 0.000 180.000 2.000 +X -c1-nf-X 2 0.000 180.000 2.000 +X -c1-nh-X 2 0.000 180.000 2.000 +X -c1-no-X 2 0.000 180.000 2.000 +X -c1-oh-X 1 0.000 180.000 2.000 +X -c1-os-X 1 0.000 180.000 2.000 +X -c1-p2-X 1 0.000 180.000 2.000 +X -c1-pb-X 1 0.000 180.000 2.000 +X -c1-pc-X 1 0.000 180.000 2.000 +X -c1-pd-X 1 0.000 180.000 2.000 +X -c1-pe-X 1 0.000 180.000 2.000 +X -c1-pf-X 1 0.000 180.000 2.000 +X -c1-p3-X 2 0.000 180.000 2.000 +X -c1-p4-X 2 0.000 180.000 2.000 +X -c1-px-X 2 0.000 180.000 2.000 +X -c1-p5-X 3 0.000 180.000 2.000 +X -c1-py-X 3 0.000 180.000 2.000 +X -c1-s2-X 1 0.000 180.000 2.000 +X -c1-sh-X 1 0.000 180.000 2.000 +X -c1-ss-X 1 0.000 180.000 2.000 +X -c1-s4-X 2 0.000 180.000 2.000 +X -c1-sx-X 2 0.000 180.000 2.000 +X -c1-s6-X 3 0.000 180.000 2.000 +X -c1-sy-X 3 0.000 180.000 2.000 +X -c2-c2-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6 +X -c2-ce-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6 +X -c2-cf-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6 +X -ce-cf-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6 +X -ce-ce-X 4 4.000 180.000 2.000 c2-c2 single bond, parm99 +X -cf-cf-X 4 4.000 180.000 2.000 c2-c2 single bond, parm99 +X -cc-cd-X 4 16.000 180.000 2.000 statistic value of parm94 +X -cc-cc-X 4 16.000 180.000 2.000 statistic value of parm94 +X -cd-cd-X 4 16.000 180.000 2.000 statistic value of parm94 +X -c2-c3-X 6 0.000 0.000 2.000 JCC,7,(1986),230 +X -c2-ca-X 4 2.800 180.000 2.000 optimized by Junmei Wang, March 2013 +X -c2-n -X 4 2.600 180.000 2.000 +X -c2-n2-X 2 8.300 180.000 2.000 double bond, parm99 +X -c2-ne-X 2 8.300 180.000 2.000 double bond, parm99 +X -c2-nf-X 2 8.300 180.000 2.000 double bond, parm99 +X -ce-ne-X 2 1.600 180.000 2.000 single bond +X -cf-nf-X 2 1.600 180.000 2.000 single bond +X -c2-nc-X 2 9.500 180.000 2.000 statistic value from parm94 +X -c2-nd-X 2 9.500 180.000 2.000 statistic value from parm94 +X -cc-nd-X 2 9.500 180.000 2.000 statistic value from parm94 +X -cd-nc-X 2 9.500 180.000 2.000 statistiv value from parm94 +X -cc-nc-X 2 9.500 180.000 2.000 statistic value from parm94 +X -cd-nd-X 2 9.500 180.000 2.000 statistiv value from parm94 +X -c2-n3-X 4 1.200 180.000 2.000 intrpol. +X -c2-n4-X 6 0.000 180.000 3.000 intrpol. +X -c2-na-X 4 2.500 180.000 2.000 +X -cc-na-X 4 6.800 180.000 2.000 statistic value from parm94 +X -cd-na-X 4 6.800 180.000 2.000 statistic value from parm94 +X -c2-nh-X 4 2.700 180.000 2.000 +X -c2-no-X 4 3.000 180.000 2.000 +X -c2-oh-X 2 2.100 180.000 2.000 parm99 +X -c2-os-X 2 2.100 180.000 2.000 parm99 +X -c2-p2-X 2 13.300 180.000 2.000 double bond +X -c2-pe-X 2 13.300 180.000 2.000 double bond +X -c2-pf-X 2 13.300 180.000 2.000 double bond +X -ce-pf-X 2 13.300 180.000 2.000 double bond +X -ce-pe-X 2 1.900 180.000 2.000 single bond +X -cf-pf-X 2 1.900 180.000 2.000 single bond +X -c2-pc-X 2 9.500 180.000 2.000 estimated +X -c2-pd-X 2 9.500 180.000 2.000 estimated +X -cc-pc-X 2 9.500 180.000 2.000 estimated +X -cc-pd-X 2 9.500 180.000 2.000 estimated +X -cd-pc-X 2 9.500 180.000 2.000 estimated +X -cd-pd-X 2 9.500 180.000 2.000 estimated +X -c2-p3-X 4 1.800 180.000 2.000 +X -c2-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!! +X -ce-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!! +X -cf-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!! +X -c2-px-X 4 1.300 0.000 2.000 +X -ce-px-X 4 1.300 0.000 2.000 +X -cf-px-X 4 1.300 0.000 2.000 +X -c2-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!! +X -ce-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!! +X -cf-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!! +X -c2-py-X 6 8.600 180.000 2.000 +X -ce-py-X 6 8.600 180.000 2.000 +X -cf-py-X 6 8.600 180.000 2.000 +X -c2-sh-X 2 1.000 180.000 2.000 +X -c2-ss-X 2 2.200 180.000 2.000 +X -c2-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!! +X -ce-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!! +X -cf-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!! +X -c2-sx-X 4 2.400 0.000 2.000 +X -ce-sx-X 4 2.400 0.000 2.000 +X -cf-sx-X 4 2.400 0.000 2.000 +X -c2-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!! +X -ce-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!! +X -cf-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!! +X -c2-sy-X 6 7.600 180.000 2.000 +X -ce-sy-X 6 7.600 180.000 2.000 +X -cf-sy-X 6 7.600 180.000 2.000 +X -c3-c3-X 9 1.400 0.000 3.000 JCC,7,(1986),230 +X -cx-cx-X 9 1.400 0.000 3.000 same as X-c3-c3-X +X -cy-cy-X 9 1.400 0.000 3.000 same as X-c3-c3-X +X -c3-ca-X 6 0.000 0.000 2.000 JCC,7,(1986),230 +X -c3-n -X 6 0.000 0.000 2.000 JCC,7,(1986),230 +X -cx-n -X 6 0.000 0.000 2.000 same as X-c3-n-X +X -cy-n -X 6 0.000 0.000 2.000 same as X-c3-n-X +X -c3-n2-X 6 0.000 0.000 3.000 JCC,7,(1986),230 +X -c3-ne-X 6 0.000 0.000 3.000 JCC,7,(1986),230 +X -c3-nf-X 6 0.000 0.000 3.000 JCC,7,(1986),230 +X -c3-n3-X 6 1.800 0.000 3.000 Junmei et al, 1999 +X -c3-n4-X 9 1.400 0.000 3.000 JCC,7,(1986),230 +X -c3-na-X 6 0.000 0.000 2.000 JCC,7,(1986),230 +X -c3-nh-X 6 0.000 0.000 2.000 JCC,7,(1986),230 +X -c3-no-X 6 0.000 0.000 2.000 JCC,7,(1986),230 +X -c3-oh-X 3 0.500 0.000 3.000 JCC,7,(1986),230 +X -c3-os-X 3 1.150 0.000 3.000 JCC,7,(1986),230 +X -c3-p2-X 3 0.800 180.000 2.000 +X -c3-pe-X 3 0.800 180.000 2.000 +X -c3-pf-X 3 0.800 180.000 2.000 +X -c3-p3-X 6 0.800 0.000 3.000 +X -c3-p4-X 6 0.800 0.000 3.000 +X -c3-px-X 6 0.800 0.000 3.000 +X -c3-p5-X 9 0.200 0.000 3.000 +X -c3-py-X 9 0.200 0.000 3.000 +X -c3-sh-X 3 0.750 0.000 3.000 JCC,7,(1986),230 +X -c3-ss-X 3 1.000 0.000 3.000 JCC,7,(1986),230 +X -c3-s4-X 6 1.200 0.000 3.000 +X -c3-sx-X 6 1.200 0.000 3.000 +X -c3-s6-X 9 1.300 0.000 3.000 +X -c3-sy-X 9 1.300 0.000 3.000 +X -c3-cc-X 6 0.000 0.000 3.000 same as X-c3-ca-X +X -c3-cd-X 6 0.000 0.000 3.000 same as X-c3-ca-X +X -ca-ca-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6 +X -ca-cp-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6 +X -ca-cq-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6 +X -cp-cp-X 4 4.000 180.000 2.000 estimated, intrpol. +X -cq-cq-X 4 4.000 180.000 2.000 estimated, intrpol. +X -ca-n -X 4 1.800 180.000 2.000 +X -ca-n2-X 2 0.000 180.000 3.000 +X -ca-ne-X 2 0.000 180.000 3.000 +X -ca-nf-X 2 0.000 180.000 3.000 +X -ca-n4-X 4 7.000 0.000 2.000 +X -ca-na-X 4 1.200 180.000 2.000 +X -ca-nb-X 2 9.60 180.0 2.000 same as X-CA-NC-X +X -ca-nc-X 2 9.60 180.0 2.000 same as X-CA-NC-X +X -ca-nd-X 2 9.60 180.0 2.000 same as X-CA-NC-X +X -ca-nh-X 4 4.200 180.000 2.000 +X -cc-nh-X 4 4.200 180.000 2.000 same as X-ca-nh-X +X -cd-nh-X 4 4.200 180.000 2.000 same as X-ca-nh-X +X -ca-no-X 4 2.400 180.000 2.000 +X -ca-oh-X 2 1.800 180.000 2.000 Junmei et al, 99 +X -ca-os-X 2 1.800 180.000 2.000 same as X-ca-oh-X +X -ca-p2-X 2 1.200 180.000 2.000 +X -ca-pe-X 2 1.200 180.000 2.000 same as X-ca-p2-X +X -ca-pf-X 2 1.200 180.000 2.000 same as X-ca-p2-X +X -ca-pc-X 2 9.600 180.000 2.000 estimated, intrpol +X -ca-pd-X 2 9.600 180.000 2.000 estimated, intrpol +X -ca-p3-X 4 0.000 180.000 2.000 +X -ca-p4-X 4 2.100 180.000 2.000 +X -ca-px-X 4 2.100 180.000 2.000 estimated, same as X-ca-p4-X +X -ca-p5-X 6 8.800 180.000 2.000 +X -ca-py-X 6 8.800 180.000 2.000 estimated, same as X-ca-p5-X +X -ca-sh-X 2 0.000 180.000 2.000 +X -ca-ss-X 2 0.800 180.000 2.000 +X -ca-s4-X 4 1.200 0.000 2.000 +X -ca-sx-X 4 1.200 0.000 2.000 estimated, same as X-ca-s4-X +X -ca-s6-X 6 7.800 180.000 2.000 +X -ca-sy-X 6 7.800 180.000 2.000 estimated, same as X-ca-s6-X +X -n -cc-X 4 6.600 180.000 2.000 statistic value from parm94 +X -n -cd-X 4 6.600 180.000 2.000 statistic value from parm94 +X -n -n -X 4 4.600 0.000 2.000 +X -n -n2-X 2 0.800 0.000 2.000 +X -n -ne-X 2 0.800 0.000 2.000 +X -n -nf-X 2 0.800 0.000 2.000 +X -n -n3-X 4 4.300 0.000 2.000 +X -n -n4-X 4 3.800 0.000 2.000 +X -n -na-X 4 2.800 0.000 2.000 +X -n -nc-X 2 9.600 180.000 2.000 estimated, intrpol. +X -n -nd-X 2 9.600 180.000 2.000 estimated, intrpol. +X -n -nh-X 4 4.400 0.000 2.000 +X -n -no-X 4 5.500 180.000 2.000 +X -n -oh-X 2 3.000 0.000 2.000 +X -n -os-X 2 2.200 0.000 2.000 +X -n -p2-X 2 2.000 180.000 2.000 +X -n -pe-X 2 2.000 180.000 2.000 +X -n -pf-X 2 2.000 180.000 2.000 estimated, intrpol. +X -n -pc-X 2 9.600 180.000 2.000 estimated, intrpol. +X -n -pd-X 2 9.600 180.000 2.000 +X -n -p3-X 4 9.000 0.000 2.000 +X -n -p4-X 4 1.300 0.000 2.000 +X -n -px-X 4 1.300 0.000 2.000 +X -n -p5-X 6 13.200 180.000 2.000 +X -n -py-X 6 13.200 180.000 2.000 +X -n -sh-X 2 2.200 0.000 2.000 +X -n -ss-X 2 3.000 0.000 2.000 +X -n -s4-X 4 6.000 0.000 3.000 +X -n -sx-X 4 6.000 0.000 3.000 +X -n -s6-X 6 6.600 180.000 2.000 +X -n -sy-X 6 6.600 180.000 2.000 +X -n1-c2-X 2 0.000 180.000 2.000 +X -n1-c3-X 3 0.000 180.000 2.000 +X -n1-ca-X 2 0.000 180.000 2.000 +X -n1-cc-X 2 0.000 180.000 2.000 +X -n1-cd-X 2 0.000 180.000 2.000 +X -n1-ce-X 2 0.000 180.000 2.000 +X -n1-cf-X 2 0.000 180.000 2.000 +X -n1-cu-X 2 0.000 180.000 2.000 +X -n1-cv-X 2 0.000 180.000 2.000 +X -n1-cx-X 3 0.000 180.000 2.000 +X -n1-cy-X 3 0.000 180.000 2.000 +X -n1-n -X 2 0.000 180.000 2.000 +X -n1-n1-X 1 0.000 180.000 2.000 +X -n1-n2-X 1 0.000 180.000 2.000 +X -n1-n3-X 2 0.000 180.000 2.000 +X -n1-n4-X 3 0.000 180.000 2.000 +X -n1-na-X 2 0.000 180.000 2.000 +X -n1-nb-X 2 0.000 180.000 2.000 +X -n1-nc-X 2 0.000 180.000 2.000 +X -n1-nd-X 2 0.000 180.000 2.000 +X -n1-ne-X 2 0.000 180.000 2.000 +X -n1-nf-X 2 0.000 180.000 2.000 +X -n1-nh-X 2 0.000 180.000 2.000 +X -n1-no-X 2 0.000 180.000 2.000 +X -n1-oh-X 1 0.000 180.000 2.000 +X -n1-os-X 1 0.000 180.000 2.000 +X -n1-p2-X 1 0.000 180.000 2.000 +X -n1-pb-X 1 0.000 180.000 2.000 +X -n1-pc-X 1 0.000 180.000 2.000 +X -n1-pd-X 1 0.000 180.000 2.000 +X -n1-pe-X 1 0.000 180.000 2.000 +X -n1-pf-X 1 0.000 180.000 2.000 +X -n1-p3-X 2 0.000 180.000 2.000 +X -n1-p4-X 2 0.000 180.000 2.000 +X -n1-px-X 2 0.000 180.000 2.000 +X -n1-p5-X 3 0.000 180.000 2.000 +X -n1-py-X 3 0.000 180.000 2.000 +X -n1-s2-X 1 0.000 180.000 2.000 +X -n1-sh-X 1 0.000 180.000 2.000 +X -n1-ss-X 1 0.000 180.000 2.000 +X -n1-s4-X 2 0.000 180.000 2.000 +X -n1-sx-X 2 0.000 180.000 2.000 +X -n1-s6-X 3 0.000 180.000 2.000 +X -n1-sy-X 3 0.000 180.000 2.000 +X -n2-n2-X 1 3.000 180.000 -2.000 double bond +X -n2-n2-X 1 2.800 0.000 1.000 double bond +X -n2-ne-X 1 3.000 180.000 -2.000 double bond +X -n2-ne-X 1 2.800 0.000 1.000 double bond +X -n2-nf-X 1 3.000 180.000 -2.000 double bond +X -n2-nf-X 1 2.800 0.000 1.000 double bond +X -ne-nf-X 1 3.000 180.000 -2.000 double bond +X -ne-nf-X 1 2.800 0.000 1.000 double bond +X -ne-ne-X 1 1.200 180.000 2.000 single bond, intrpol +X -nf-nf-X 1 1.200 180.000 2.000 single bond, intrpol +X -nc-nc-X 1 4.000 180.000 2.000 estimated, intrpol +X -nd-nd-X 1 4.000 180.000 2.000 estimated, intrpol +X -nc-nd-X 1 4.000 180.000 2.000 estimated, intrpol +X -n2-nc-X 1 3.000 180.000 -2.000 same as X-n2-n2-X +X -n2-nc-X 1 2.800 0.000 1.000 +X -n2-nd-X 1 3.000 180.000 -2.000 same as X-n2-n2-X +X -n2-nd-X 1 2.800 0.000 1.000 +X -n2-n3-X 2 12.200 180.000 2.000 +X -ne-n3-X 2 12.200 180.000 2.000 +X -nf-n3-X 2 12.200 180.000 2.000 +X -n2-n4-X 3 24.000 180.000 2.000 +X -ne-n4-X 3 24.000 180.000 2.000 +X -nf-n4-X 3 24.000 180.000 2.000 +X -n2-na-X 2 3.400 180.000 2.000 +X -ne-na-X 2 3.400 180.000 2.000 +X -nf-na-X 2 3.400 180.000 2.000 +X -na-nc-X 2 9.600 180.000 2.000 estimated, intrpol. +X -na-nd-X 2 9.600 180.000 2.000 estimated, intrpol. +X -n2-nh-X 2 5.600 180.000 2.000 +X -ne-nh-X 2 5.600 180.000 2.000 +X -nf-nh-X 2 5.600 180.000 2.000 +X -n2-no-X 2 1.500 180.000 2.000 +X -ne-no-X 2 1.500 180.000 2.000 +X -nf-no-X 2 1.500 180.000 2.000 +X -n2-oh-X 1 3.200 180.000 2.000 +X -ne-oh-X 1 3.200 180.000 2.000 +X -nf-oh-X 1 3.200 180.000 2.000 +X -n2-os-X 1 3.000 180.000 2.000 +X -ne-os-X 1 3.000 180.000 2.000 +X -nf-os-X 1 3.000 180.000 2.000 +X -nc-os-X 1 4.800 180.000 2.000 estimated, intrpol. +X -nc-ss-X 1 4.800 180.000 2.000 estimated, intrpol. +X -n2-p2-X 1 5.400 180.000 2.000 estimated, intrpol. +X -n2-pe-X 1 5.400 180.000 2.000 estimated, intrpol. +X -n2-pf-X 1 5.400 180.000 2.000 estimated, intrpol. +X -ne-pf-X 1 5.400 180.000 2.000 estimated, intrpol. +X -n2-pc-X 1 5.400 180.000 2.000 estimated, intrpol. +X -n2-pd-X 1 5.400 180.000 2.000 estimated, intrpol. +X -nc-p2-X 1 5.400 180.000 2.000 estimated, intrpol. +X -nd-p2-X 1 5.400 180.000 2.000 estimated, intrpol. +X -nc-pc-X 1 6.600 180.000 2.000 estimated, intrpol. +X -nd-pd-X 1 6.600 180.000 2.000 estimated, intrpol. +X -nd-pc-X 1 6.600 180.000 2.000 estimated, intrpol. +X -nc-pd-X 1 6.600 180.000 2.000 estimated, intrpol. +X -ne-pe-X 1 0.600 0.000 1.000 single bond +X -nf-pf-X 1 0.600 0.000 1.000 single bond +X -n2-p3-X 2 4.200 180.000 2.000 +X -n2-p4-X 2 13.300 180.000 2.000 estimated !!! +X -ne-p4-X 2 13.300 180.000 2.000 estimated !!! +X -nf-p4-X 2 13.300 180.000 2.000 estimated !!! +X -n2-p5-X 3 20.000 180.000 2.000 estimated !!! +X -ne-p5-X 3 3.000 180.000 3.000 +X -nf-p5-X 3 3.000 180.000 3.000 +X -ne-px-X 3 3.000 180.000 3.000 +X -nf-px-X 3 3.000 180.000 3.000 +X -n2-sh-X 1 2.100 180.000 2.000 +X -ne-sh-X 1 2.100 180.000 2.000 +X -nf-sh-X 1 2.100 180.000 2.000 +X -n2-ss-X 1 2.800 180.000 -2.000 +X -n2-ss-X 1 1.300 180.000 1.000 +X -ne-ss-X 1 2.800 180.000 -2.000 +X -ne-ss-X 1 1.300 180.000 1.000 +X -nf-ss-X 1 2.800 180.000 -2.000 +X -nf-ss-X 1 1.300 180.000 1.000 +X -n2-s4-X 2 13.300 180.000 2.000 estimated !!! +X -ne-sx-X 2 3.000 180.000 3.000 +X -nf-sx-X 2 3.000 180.000 3.000 +X -n2-s6-X 3 20.000 180.000 2.000 estimated !!! +X -ne-sy-X 3 1.500 180.000 -3.000 +X -ne-sy-X 3 20.400 180.000 1.000 +X -nf-sy-X 3 1.500 180.000 -3.000 +X -nf-sy-X 3 20.400 180.000 1.000 +X -n3-n3-X 4 9.000 0.000 2.000 +X -n3-n4-X 6 1.500 0.000 3.000 +X -n3-na-X 4 6.400 0.000 2.000 +X -n3-nh-X 4 7.600 0.000 2.000 +X -n3-no-X 4 16.000 180.000 2.000 +X -n3-oh-X 1 2.200 0.000 2.000 +X -n3-os-X 1 1.800 0.000 2.000 +X -n3-p2-X 2 6.400 180.000 2.000 +X -n3-pe-X 2 6.400 180.000 2.000 +X -n3-pf-X 2 6.400 180.000 2.000 +X -n3-p3-X 4 9.400 0.000 2.000 +X -n3-p4-X 4 8.400 180.000 2.000 +X -n3-px-X 4 8.400 180.000 2.000 +X -n3-p5-X 6 18.000 180.000 2.000 +X -n3-py-X 6 18.000 180.000 2.000 +X -n3-sh-X 1 3.100 0.000 2.000 +X -n3-ss-X 1 2.600 0.000 2.000 +X -n3-s4-X 4 15.000 0.000 2.000 +X -n3-sx-X 4 15.000 0.000 2.000 +X -n3-s6-X 6 18.800 0.000 2.000 +X -n3-sy-X 6 18.800 0.000 2.000 +X -n4-n4-X 9 1.700 0.000 3.000 +X -n4-na-X 6 1.400 0.000 3.000 +X -n4-nh-X 6 1.100 0.000 3.000 +X -n4-no-X 6 0.500 180.000 3.000 +X -n4-oh-X 3 1.000 0.000 3.000 +X -n4-os-X 3 1.700 0.000 3.000 +X -n4-p2-X 3 0.500 180.000 3.000 +X -n4-pe-X 3 0.500 180.000 3.000 +X -n4-pf-X 3 0.500 180.000 3.000 +X -n4-p3-X 6 0.900 0.000 3.000 +X -n4-p4-X 4 0.200 0.000 3.000 +X -n4-px-X 4 0.200 0.000 3.000 +X -n4-p5-X 9 0.800 0.000 3.000 +X -n4-py-X 9 0.800 0.000 3.000 +X -n4-sh-X 3 2.000 0.000 3.000 +X -n4-ss-X 3 1.000 0.000 3.000 +X -n4-s4-X 6 1.700 0.000 3.000 +X -n4-sx-X 6 1.700 0.000 3.000 +X -n4-s6-X 9 1.200 0.000 3.000 +X -n4-sy-X 9 1.200 0.000 3.000 +X -na-na-X 4 3.600 0.000 2.000 +X -na-nh-X 4 4.800 0.000 2.000 +X -na-no-X 4 24.000 180.000 2.000 +X -na-oh-X 2 2.000 0.000 2.000 +X -na-os-X 2 1.300 0.000 2.000 +X -na-p2-X 1 1.000 180.000 2.000 +X -na-pe-X 1 1.000 180.000 2.000 +X -na-pf-X 1 1.000 180.000 2.000 +X -na-p3-X 4 5.800 0.000 2.000 +X -na-p4-X 4 4.400 0.000 3.000 +X -na-px-X 4 4.400 0.000 3.000 +X -na-p5-X 6 5.000 180.000 2.000 +X -na-py-X 6 5.000 180.000 2.000 +X -na-sh-X 2 3.600 0.000 2.000 +X -na-ss-X 2 15.600 0.000 2.000 +X -na-s4-X 4 4.200 0.000 2.000 +X -na-sx-X 4 4.200 0.000 2.000 +X -na-s6-X 6 22.000 180.000 2.000 +X -na-sy-X 6 22.000 180.000 2.000 +X -nh-nh-X 4 7.200 180.000 3.000 +X -nh-no-X 4 10.200 180.000 2.000 +X -nh-oh-X 2 3.000 0.000 2.000 +X -nh-os-X 2 3.000 0.000 1.000 +X -nh-p2-X 2 2.800 180.000 2.000 +X -nh-pe-X 2 2.800 180.000 2.000 +X -nh-pf-X 2 2.800 180.000 2.000 +X -nh-p3-X 4 9.400 0.000 2.000 +X -nh-p4-X 4 4.700 0.000 3.000 +X -nh-px-X 4 4.700 0.000 3.000 +X -nh-p5-X 6 4.800 0.000 2.000 +X -nh-py-X 6 4.800 0.000 2.000 +X -nh-sh-X 2 3.200 0.000 2.000 +X -nh-ss-X 2 4.200 0.000 2.000 +X -nh-s4-X 4 3.000 0.000 -2.000 +X -nh-s4-X 4 0.400 180.000 3.000 +X -nh-sx-X 4 3.000 0.000 -2.000 +X -nh-sx-X 4 0.400 180.000 3.000 +X -nh-s6-X 6 0.600 180.000 2.000 +X -nh-sy-X 6 0.600 180.000 2.000 +X -no-no-X 4 1.600 180.000 -4.000 +X -no-no-X 4 7.200 180.000 2.000 +X -no-oh-X 2 7.800 180.000 2.000 +X -no-os-X 2 6.000 180.000 2.000 +X -no-p2-X 1 0.300 180.000 2.000 +X -no-pe-X 1 0.300 180.000 2.000 +X -no-pf-X 1 0.300 180.000 2.000 +X -no-p3-X 4 7.600 180.000 2.000 +X -no-p4-X 4 2.300 180.000 2.000 +X -no-px-X 4 2.300 180.000 2.000 +X -no-p5-X 6 14.400 0.000 -2.000 +X -no-p5-X 6 2.400 0.000 3.000 +X -no-py-X 6 14.400 0.000 -2.000 +X -no-py-X 6 2.400 0.000 3.000 +X -no-sh-X 2 4.600 180.000 2.000 +X -no-ss-X 2 5.400 180.000 2.000 +X -no-s4-X 4 10.400 180.000 2.000 +X -no-sx-X 4 10.400 180.000 2.000 +X -no-s6-X 6 2.000 0.000 2.000 +X -no-sy-X 6 2.000 0.000 2.000 +X -oh-oh-X 1 1.600 0.000 2.000 +X -oh-os-X 1 1.600 0.000 2.000 +X -oh-p2-X 1 1.500 180.000 2.000 +X -oh-pe-X 1 1.500 180.000 2.000 +X -oh-pf-X 1 1.500 180.000 2.000 +X -oh-p3-X 2 0.800 180.000 3.000 +X -oh-p4-X 2 1.400 0.000 1.000 +X -oh-px-X 2 1.400 0.000 1.000 +X -oh-p5-X 3 1.600 0.000 3.000 +X -oh-py-X 3 1.600 0.000 3.000 +X -oh-sh-X 1 2.400 0.000 2.000 +X -oh-ss-X 1 2.400 0.000 2.000 +X -oh-s4-X 2 10.000 0.000 1.000 +X -oh-sx-X 2 10.000 0.000 1.000 +X -oh-s6-X 3 28.500 180.000 1.000 +X -oh-sy-X 3 28.500 180.000 1.000 +X -os-os-X 1 1.000 0.000 1.000 +X -os-ss-X 1 2.200 0.000 2.000 +X -os-sh-X 1 1.800 0.000 2.000 +X -os-s4-X 2 3.300 0.000 3.000 +X -os-sx-X 2 3.300 0.000 3.000 +X -os-s6-X 3 3.600 180.000 2.000 +X -os-sy-X 3 3.600 180.000 2.000 +X -os-p2-X 1 3.000 180.000 -2.000 +X -os-p2-X 1 2.000 180.000 1.000 +X -os-pe-X 1 3.000 180.000 -2.000 +X -os-pe-X 1 2.000 180.000 1.000 +X -os-pf-X 1 3.000 180.000 -2.000 +X -os-pf-X 1 2.000 180.000 1.000 +X -os-p3-X 2 4.400 0.000 2.000 +X -os-p4-X 2 2.100 180.000 2.000 +X -os-px-X 2 2.100 180.000 2.000 +X -os-p5-X 3 2.400 0.000 2.000 +X -os-py-X 3 2.400 0.000 2.000 +X -p2-p2-X 1 6.600 180.000 2.000 estimated, intrpol. +X -p2-pe-X 1 6.600 180.000 2.000 estimated, intrpol. +X -p2-pf-X 1 6.600 180.000 2.000 estimated, intrpol. +X -p2-pc-X 1 6.600 180.000 2.000 estimated, intrpol. +X -p2-pd-X 1 6.600 180.000 2.000 estimated, intrpol. +X -pe-pe-X 1 1.200 180.000 2.000 single bond +X -pf-pf-X 1 1.200 180.000 2.000 single bond +X -pc-pc-X 1 7.200 180.000 2.000 estimated, intrpol. +X -pd-pd-X 1 7.200 180.000 2.000 estimated, intrpol. +X -pc-pd-X 1 7.200 180.000 2.000 estimated, intrpol. +X -p2-p3-X 2 2.400 0.000 1.000 +X -pe-p3-X 2 2.400 0.000 1.000 +X -pf-p3-X 2 2.400 0.000 1.000 +X -p2-p4-X 2 13.300 180.000 2.000 estimated !!! +X -pe-px-X 2 4.900 0.000 2.000 +X -pf-px-X 2 4.900 0.000 2.000 +X -p2-p5-X 3 20.000 180.000 2.000 estimated !!! +X -pe-py-X 3 5.700 0.000 1.000 +X -pf-py-X 3 5.700 0.000 1.000 +X -p2-sh-X 1 1.400 180.000 2.000 +X -pe-sh-X 1 1.400 180.000 2.000 +X -pf-sh-X 1 1.400 180.000 2.000 +X -p2-ss-X 1 1.400 180.000 2.000 +X -pe-ss-X 1 1.400 180.000 2.000 +X -pf-ss-X 1 1.400 180.000 2.000 +X -p2-s4-X 2 13.300 180.000 2.000 estimated !!! +X -pe-sx-X 2 3.000 0.000 2.000 +X -pf-sx-X 2 3.000 0.000 2.000 +X -p2-s6-X 3 20.000 180.000 2.000 estimated !!! +X -pe-sy-X 3 1.200 180.000 3.000 +X -pf-sy-X 3 1.200 180.000 3.000 +X -p3-p3-X 4 2.000 0.000 3.000 +X -p3-p4-X 4 3.600 0.000 1.000 +X -p3-px-X 4 3.600 0.000 1.000 +X -p3-p5-X 6 11.000 180.000 2.000 +X -p3-py-X 6 11.000 180.000 2.000 +X -p3-sh-X 2 9.200 0.000 2.000 +X -p3-ss-X 2 2.300 0.000 3.000 +X -p3-s4-X 4 15.400 0.000 2.000 +X -p3-sx-X 4 15.400 0.000 2.000 +X -p3-s6-X 6 1.600 0.000 3.000 +X -p3-sy-X 6 1.600 0.000 3.000 +X -p4-p4-X 4 26.600 180.000 2.000 estimated !!! +X -px-px-X 4 5.800 180.000 2.000 +X -p4-p5-X 6 39.900 180.000 2.000 estimated !!! +X -px-py-X 6 1.900 180.000 2.000 +X -p4-s4-X 4 26.600 180.000 2.000 estimated !!! +X -px-sx-X 4 3.400 0.000 1.000 +X -p4-s6-X 6 39.900 180.000 2.000 estimated !!! +X -px-sy-X 6 0.700 0.000 3.000 +X -p4-sh-X 2 0.500 180.000 1.000 +X -px-sh-X 2 0.500 180.000 1.000 +X -p4-ss-X 2 1.200 180.000 2.000 +X -px-ss-X 2 1.200 180.000 2.000 +X -p5-p5-X 9 60.000 180.000 2.000 estimated !!! +X -py-py-X 9 5.400 0.000 2.000 +X -p5-sh-X 3 0.900 0.000 3.000 +X -py-sh-X 3 0.900 0.000 3.000 +X -p5-ss-X 3 11.400 180.000 2.000 +X -py-ss-X 3 11.400 180.000 2.000 +X -p5-s4-X 6 40.000 180.000 2.000 estimated !!! +X -py-sx-X 6 1.600 0.000 3.000 +X -p5-s6-X 9 60.000 180.000 2.000 estimated !!! +X -py-sy-X 9 2.500 0.000 3.000 +X -sh-sh-X 1 5.600 0.000 3.000 +X -sh-ss-X 1 5.300 0.000 3.000 +X -sh-s4-X 2 1.400 0.000 3.000 +X -sh-sx-X 2 1.400 0.000 3.000 +X -sh-s6-X 3 14.000 180.000 2.000 +X -sh-sy-X 3 14.000 180.000 2.000 +X -ss-ss-X 1 0.000 0.000 3.000 +X -ss-s4-X 2 0.600 0.000 3.000 +X -ss-sx-X 2 0.600 0.000 3.000 +X -ss-s6-X 3 9.200 180.000 2.000 +X -ss-sy-X 3 9.200 180.000 2.000 +X -s4-s4-X 4 26.600 180.000 2.000 estimated !!! +X -sx-sx-X 4 2.500 0.000 3.000 +X -s4-s6-X 6 40.000 180.000 2.000 estimated !!! +X -sx-sy-X 6 26.000 180.000 2.000 +X -s6-s6-X 9 60.000 180.000 2.000 estimated !!! +X -sy-sy-X 9 1.400 180.000 2.000 +X -cf-pe-X 2 13.300 180.000 2.00 NEW +X -nd-os-X 1 4.800 180.000 2.00 NEW +X -nd-ss-X 1 4.800 180.000 2.00 NEW +X -nf-pe-X 1 5.400 180.000 2.00 NEW +c3-c -sh-hs 1 2.250 180.000 -2.000 +c3-c -sh-hs 1 1.300 180.000 1.000 +c2-c2-ss-c3 1 1.100 180.000 -2.000 +c2-c2-ss-c3 1 0.700 180.000 3.000 +c2-c2-n -c 1 0.650 180.000 -2.000 +c2-c2-n -c 1 1.200 180.000 1.000 +c -n -p2-c2 1 1.000 180.000 -2.000 +c -n -p2-c2 1 1.900 180.000 1.000 +n -c3-c -n 1 1.700 180.000 -1. +n -c3-c -n 1 2.000 180.000 2. +c -n -c3-c 1 0.850 180.000 -2. +c -n -c3-c 1 0.800 0.000 1. +c3-c3-n -c 1 0.50 180.0 -4. phi,psi,parm94 +c3-c3-n -c 1 0.15 180.0 -3. phi,psi,parm94 +c3-c3-n -c 1 0.53 0.0 1. phi,psi,parm94 +c3-c3-c -n 1 0.100 0.0 -4. phi,psi,parm94 +c3-c3-c -n 1 0.07 0.0 2. phi,psi,parm94 +c2-ne-p5-o 1 0.00 0.0 -3. +c2-ne-p5-o 1 2.30 0.0 1. +c2-nf-p5-o 1 0.00 0.0 -3. +c2-nf-p5-o 1 2.30 0.0 1. +ce-ne-p5-o 1 0.00 0.0 -3. +ce-ne-p5-o 1 2.30 0.0 1. +ce-nf-p5-o 1 0.00 0.0 -3. +ce-nf-p5-o 1 2.30 0.0 1. +cf-ne-p5-o 1 0.00 0.0 -3. +cf-ne-p5-o 1 2.30 0.0 1. +cf-nf-p5-o 1 0.00 0.0 -3. +cf-nf-p5-o 1 2.30 0.0 1. +hn-n -c -o 1 2.50 180.0 -2. JCC,7,(1986),230 +hn-n -c -o 1 2.00 0.0 1. J.C.cistrans-NMA DE +c3-ss-ss-c3 1 3.50 0.0 -2. JCC,7,(1986),230 +c3-ss-ss-c3 1 0.60 0.0 3. JCC,7,(1986),230 +c3-n3-nh-ca 1 1.90 0.0 -2. +c3-n3-nh-ca 1 1.90 0.0 3. +c3-n3-p5-o 1 3.00 180.0 -2. +c3-n3-p5-o 1 2.30 0.0 3. +ca-nh-oh-ho 1 1.20 0.0 -1. +ca-nh-oh-ho 2 3.00 0.0 2. +oh-p5-os-c3 1 0.25 0.0 -3. JCC,7,(1986),230 +oh-p5-os-c3 1 1.20 0.0 2. gg> ene.631g*/mp2 +os-p5-os-c3 1 0.25 0.0 -3. JCC,7,(1986),230 +os-p5-os-c3 1 1.20 0.0 2. gg> ene.631g*/mp2 +h1-c3-c -o 1 0.80 0.0 -1. Junmei et al, 1999 +h1-c3-c -o 1 0.08 180.0 3. Junmei et al, 1999 +hc-c3-c -o 1 0.80 0.0 -1. Junmei et al, 1999 +hc-c3-c -o 1 0.08 180.0 3. Junmei et al, 1999 +hc-c3-c3-hc 1 0.15 0.0 3. Junmei et al, 1999 +hc-c3-c3-c3 1 0.16 0.0 3. Junmei et al, 1999 +hc-c3-c2-c2 1 0.38 180.0 -3. Junmei et al, 1999 +hc-c3-c2-c2 1 1.15 0.0 1. Junmei et al, 1999 +ho-oh-c3-c3 1 0.16 0.0 -3. Junmei et al, 1999 +ho-oh-c3-c3 1 0.25 0.0 1. Junmei et al, 1999 +ho-oh-c -o 1 2.30 180.0 -2. Junmei et al, 1999 +ho-oh-c -o 1 1.90 0.0 1. Junmei et al, 1999 +c2-c2-c -o 1 2.175 180.0 -2. Junmei et al, 1999 +c2-c2-c -o 1 0.30 0.0 3. Junmei et al, 1999 +c3-c2-c2-c3 1 6.65 180.0 -2. Junmei et al, 1999 +c3-c2-c2-c3 1 1.90 180.0 1. Junmei et al, 1999 +c3-c3-c3-c3 1 0.18 0.0 -3. Junmei et al, 1999 +c3-c3-c3-c3 1 0.25 180.0 -2. Junmei et al, 1999 +c3-c3-c3-c3 1 0.20 180.0 1. Junmei et al, 1999 +c3-c3-n3-c3 1 0.30 0.0 -3. Junmei et al, 1999 +c3-c3-n3-c3 1 0.48 180.0 2. Junmei et al, 1999 +c3-c3-os-c3 1 0.383 0.0 -3. +c3-c3-os-c3 1 0.1 180.0 2. +c3-c3-os-c 1 0.383 0.0 -3. Junmei et al, 1999 +c3-c3-os-c 1 0.80 180.0 1. Junmei et al, 1999 +c3-os-c3-os 1 0.10 0.0 -3. Junmei et al, 1999 +c3-os-c3-os 1 0.85 180.0 -2. Junmei et al, 1999 +c3-os-c3-os 1 1.35 180.0 1. Junmei et al, 1999 +c3-os-c3-na 1 0.383 0.0 -3. parm98.dat, TC,PC,PAK +c3-os-c3-na 1 0.65 0.0 2. Piotr et al. +o -c -os-c3 1 2.70 180.0 -2. Junmei et al, 1999 +o -c -os-c3 1 1.40 180.0 1. Junmei et al, 1999 +os-c3-na-c2 1 0.00 000.0 -2. parm98, TC,PC,PAK +os-c3-na-c2 1 2.50 0.0 1. parm98, TC,PC,PAK +os-c3-c3-os 1 0.144 0.0 -3. parm98, TC,PC,PAK +os-c3-c3-os 1 1.175 0.0 2. Piotr et al. +os-c3-c3-oh 1 0.144 0.0 -3. parm98, TC,PC,PAK +os-c3-c3-oh 1 1.175 0.0 2. parm98, TC,PC,PAK +oh-c3-c3-oh 1 0.144 0.0 -3. parm98, TC,PC,PAK +oh-c3-c3-oh 1 1.175 0.0 2. parm98, TC,PC,PAK +f -c3-c3-f 1 0.00 0.0 -3. Junmei et al, 1999 +f -c3-c3-f 1 1.20 180.0 1. Junmei et al, 1999 +cl-c3-c3-cl 1 0.00 0.0 -3. Junmei et al, 1999 +cl-c3-c3-cl 1 0.45 180.0 1. Junmei et al, 1999 +br-c3-c3-br 1 0.00 0.0 -3. Junmei et al, 1999 +br-c3-c3-br 1 0.00 180.0 1. Junmei et al, 1999 +h1-c3-c3-os 1 0.00 0.0 -3. Junmei et al, 1999 +h1-c3-c3-os 1 0.25 0.0 1. Junmei et al, 1999 +h1-c3-c3-oh 1 0.00 0.0 -3. Junmei et al, 1999 +h1-c3-c3-oh 1 0.25 0.0 1. Junmei et al, 1999 +h1-c3-c3-f 1 0.00 0.0 -3. Junmei et al, 1999 +h1-c3-c3-f 1 0.19 0.0 1. Junmei et al, 1999 +h1-c3-c3-cl 1 0.00 0.0 -3. Junmei et al, 1999 +h1-c3-c3-cl 1 0.25 0.0 1. Junmei et al, 1999 +h1-c3-c3-br 1 0.00 0.0 -3. Junmei et al, 1999 +h1-c3-c3-br 1 0.55 0.0 1. Junmei et al, 1999 +hc-c3-c3-os 1 0.00 0.0 -3. Junmei et al, 1999 +hc-c3-c3-os 1 0.25 0.0 1. Junmei et al, 1999 +hc-c3-c3-oh 1 0.00 0.0 -3. Junmei et al, 1999 +hc-c3-c3-oh 1 0.25 0.0 1. Junmei et al, 1999 +hc-c3-c3-f 1 0.00 0.0 -3. Junmei et al, 1999 +hc-c3-c3-f 1 0.19 0.0 1. Junmei et al, 1999 +hc-c3-c3-cl 1 0.00 0.0 -3. Junmei et al, 1999 +hc-c3-c3-cl 1 0.25 0.0 1. Junmei et al, 1999 +hc-c3-c3-br 1 0.00 0.0 -3. Junmei et al, 1999 +hc-c3-c3-br 1 0.55 0.0 1. Junmei et al, 1999 + +X -o -c -o 1.1 180. 2. JCC,7,(1986),230 +X -X -c -o 10.5 180. 2. JCC,7,(1986),230 +X -X -ca-ha 1.1 180. 2. bsd.on C6H6 nmodes +X -X -n -hn 1.1 180. 2. JCC,7,(1986),230 +X -X -n2-hn 1.1 180. 2. JCC,7,(1986),230 +X -X -na-hn 1.1 180. 2. JCC,7,(1986),230 +X -c3-n -c3 1.1 180. 2. JCC,7,(1986),230 +X -n2-ca-n2 10.5 180. 2. JCC,7,(1986),230 +c -c2-c2-c3 1.1 180. 2. dac guess, 9/94 +c -ca-ca-c3 1.1 180. 2. dac guess, 9/94 +c -c3-n -hn 1.1 180. 2. Junmei et al.1999 +c -c3-n -o 1.1 180. 2. Junmei et al.1999 +c2-c2-na-c3 1.1 180. 2. +c2-c -c2-c3 1.1 180. 2. +c2-c3-c2-hc 1.1 180. 2. Junmei et al.1999 +c2-c3-ca-hc 1.1 180. 2. Junmei et al.1999 +c2-hc-c -o 1.1 180. 2. Junmei et al.1999 +c3-o -c -oh 1.1 180. 2. +c3-c2-c2-n2 1.1 180. 2. +c3-c2-c2-na 1.1 180. 2. +c3-ca-ca-n2 1.1 180. 2. +c3-ca-ca-na 1.1 180. 2. +ca-ca-ca-c2 1.1 180. 2. +ca-ca-ca-c3 1.1 180. 2. +ca-ca-ca-f 1.1 180. 2. Junmei et al.1999 +ca-ca-ca-cl 1.1 180. 2. Junmei et al.1999 +ca-ca-ca-br 1.1 180. 2. Junmei et al.1999 +ca-ca-ca-i 1.1 180. 2. Junmei et al.1999 +ca-ca-c -oh 1.1 180. 2. (not used in tyr!) +ca-ca-na-c3 1.1 180. 2. +ca-c -ca-c3 1.1 180. 2. +ca-hc-c -o 1.1 180. 2. Junmei et al.1999 +ca-n2-ca-n2 1.1 180. 2. dac, 10/94 +hc-o -c -oh 1.1 180. 2. Junmei et al.1999 +hc-o -c -os 1.1 180. 2. +n2-c2-ca-n2 1.1 180. 2. dac guess, 9/94 +n2-ca-ca-n2 1.1 180. 2. dac guess, 9/94 +na-n2-ca-n2 1.1 180. 2. dac, 10/94 + + hw ow 0000. 0000. 4. flag for fast water + + +MOD4 RE + h1 1.3870 0.0157 Veenstra et al JCC,8,(1992),963 + h2 1.2870 0.0157 Veenstra et al JCC,8,(1992),963 + h3 1.1870 0.0157 Veenstra et al JCC,8,(1992),963 + h4 1.4090 0.0150 Spellmeyer, one electrowithdr. neighbor + h5 1.3590 0.0150 Spellmeyer, two electrowithdr. neighbor + ha 1.4590 0.0150 Spellmeyer + hc 1.4870 0.0157 OPLS + hn 0.6000 0.0157 !Ferguson base pair geom. + ho 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657 + hp 0.6000 0.0157 same to hs (be careful !) + hs 0.6000 0.0157 W. Cornell CH3SH --> CH3OH FEP + hw 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657 + hx 1.1000 0.0157 Veenstra et al JCC,8,(1992),963 + o 1.6612 0.2100 OPLS + oh 1.7210 0.2104 OPLS + os 1.6837 0.1700 OPLS ether + ow 1.7683 0.1520 TIP3P water model + c 1.9080 0.0860 OPLS + c1 1.9080 0.2100 cp C DLM 11/2007 well depth from OPLS replacing 0.0860 + c2 1.9080 0.0860 sp2 atom in the middle of C=CD-CD=C + c3 1.9080 0.1094 OPLS + ca 1.9080 0.0860 OPLS + cc 1.9080 0.0860 OPLS + cd 1.9080 0.0860 OPLS + ce 1.9080 0.0860 OPLS + cf 1.9080 0.0860 OPLS + cg 1.9080 0.2100 DLM 12/2007 as c1 + ch 1.9080 0.2100 DLM 12/2007 as c1 + cp 1.9080 0.0860 OPLS + cq 1.9080 0.0860 OPLS + cu 1.9080 0.0860 OPLS + cv 1.9080 0.0860 OPLS + cx 1.9080 0.0860 OPLS + cy 1.9080 0.0860 OPLS + cz 1.9080 0.0860 OPLS + n 1.8240 0.1700 OPLS + n1 1.8240 0.1700 OPLS + n2 1.8240 0.1700 OPLS + n3 1.8240 0.1700 OPLS + n4 1.8240 0.1700 OPLS + na 1.8240 0.1700 OPLS + nb 1.8240 0.1700 OPLS + nc 1.8240 0.1700 OPLS + nd 1.8240 0.1700 OPLS + ne 1.8240 0.1700 OPLS + nf 1.8240 0.1700 OPLS + nh 1.8240 0.1700 OPLS + no 1.8240 0.1700 OPLS + s 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's + s2 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's + s4 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's + s6 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's + sx 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's + sy 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's + sh 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's + ss 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's + p2 2.1000 0.2000 JCC,7,(1986),230; + p3 2.1000 0.2000 JCC,7,(1986),230; + p4 2.1000 0.2000 JCC,7,(1986),230; + p5 2.1000 0.2000 JCC,7,(1986),230; + pb 2.1000 0.2000 JCC,7,(1986),230; + pc 2.1000 0.2000 JCC,7,(1986),230; + pd 2.1000 0.2000 JCC,7,(1986),230; + pe 2.1000 0.2000 JCC,7,(1986),230; + pf 2.1000 0.2000 JCC,7,(1986),230; + px 2.1000 0.2000 JCC,7,(1986),230; + py 2.1000 0.2000 JCC,7,(1986),230; + f 1.75 0.061 Gough et al. JCC 13,(1992),963. + cl 1.948 0.265 Fox, JPCB,102,8070,(98),flex.mdl CHCl3 + br 2.02 0.420 Junmei, 2010 + i 2.15 0.50 Junmei, 2010 + +END + +--------------------------------------------------------------------------------------------------------------------------- +This is an improved version of gaff 1.0. We have modified some parameters +according to users' feedback. We would like to thank users who provide +nice feedback/suggestion, especially David Mobley and Gabriel Rocklin. We +are in a process of developing a new generation of general amber force +field (gaff2). This version is a meta-version between gaff1 and gaff2. +!!!Suggestions/criticisms/comments are always welcome !!! +--------------------------------------------------------------------------- + +Equilibrium Sources +SOURCE1 +Authors: Frank H. Allen, Olga Kennard and David G. Watson +Title : Tables of Bond lengths determined by X-ray and neutron +diffraction. Part 1. Bond lengths in organic compounds +Journal: J. Chem. Soc. Perkin Trans. II 1987, S1-S19 + +SOURCE2 +Authors: Harmony, M. D.; Laurie, V. W.; Kuczkowski, R. L.; Schwendeman, +R. H.; Ramsay, D. A.; Lovas, F. J.; Lafferty, W. J.; Maki, A. G. +Title : Molecular structures of gas-phase polyatomic molecules determined +by spectroscopic methods +Journal: J. Phys. Chem. Ref. Data, Vol 8, 1979, 619 + +SOURCE3 +Optimized geometries at MP2/6-31G* level + +SOURCE4 +Optimized geometries at B3LYP/6-31G* level + +CORR +re-corrected to maintain the integrity of the force field for the equivalent atom types + +NEW +newly added entries to maintain the integrity of the force field for the equivalent atom types + +Bond stretching parameter format +atom_type force_constant equ. length source_ID occurrence rmsd +xx-yy 581.1 1.288 SOURCE1 103 0.0100 + +atom_type force_constant equ. angle source_ID occurrence rmsd +xx-yy-zz 35.450 103.620 SOURCE3 3 0.7078 + +--------------------------------------------------------------------------- +Major changes from gaff.dat version 1.0 + +1. All the sp2 carbon in a AR2 ring (such as pyrrole, furan, pyrazole) +only have cc or cd atom types (no c2). This is suggested by Gabriel +Rocklin from UCSF. This modification improves the planarity of +multiple-ring systems + +2. New van der Waals parameters have been developed for br and i atom +types. The current parameters can well reproduce the experimental density +data of CH3Br (1.6755, 20 degree) and CH3I (2.2789, 20 degree): 1.642 for +CH3Br and 2.25 for CH3I, in contrast, the old parameters give 1.31 and +1.84, respectively. (Junmei, unpublished result) + +3. New van der Waals parameters have been suggested by David Mobley for +c1, cg and ch atom types. The justification of the changes is discussed at +http://dx.doi.org/10.1021/ct800409d + +4. We have performed B3LYP/6-31G* optimization for 15 thousands marketed +or experimental drugs/bio-actives. Reliable bond length and bond angle +equilibrium parameters were obtained by statistics: each bond length +parameter must show up in at least five times and has a rmsd smaller than +0.02 angstroms; each bond angle parameter must show up at least five times +and has a rmsd smaller than 2.5 degrees. Those new parameters not showing +up in old gaff were directly added into gaff 1.x; and some low-quality +gaff parameters which show up less than five times or have large rmsd +values (>0.02 angstroms for bond length and >5 degrees for bond angles) +were replaced with those newly generated. Here are the numbers: + +Bond length: 59 low quality parameters were replaced and 56 new parameters +were introduced. + +Bond angle: 437 low quality parameters were replaced and 618 new +parameters were introduced. + +--------------------------------------------------------------------------- + +Updates to GAFF 1.5, January, 2013: + change the X-ca-c-X torsion; add vdW parameters for pc,pd,pe,pf +--------------------------------------------------------------------------- +Updates to GAFF 1.6, September, 2013: + make equivalent bond and angle parameters to share the same values. +The changed parameters are labled as "CORRECTED" + make X-n-pc-X and X-n-pd-X share the same value + make X-n-pe-X and X-n-pe-X share the same value + added new parameters to main the integrity of the force field +Updates to GAFF 1.7, November, 2013: + the parameters of P and S for calculating the bond angle force constants + were revised and the involved bond angle force constants were updated. diff --git a/openmoltools/tests/test_forcefield_generators.py b/openmoltools/tests/test_forcefield_generators.py new file mode 100644 index 0000000..d5432b9 --- /dev/null +++ b/openmoltools/tests/test_forcefield_generators.py @@ -0,0 +1,217 @@ +from nose.plugins.attrib import attr +import unittest +from unittest import skipIf +import tempfile +import os, sys +import numpy as np +from openmoltools import utils, forcefield_generators +from simtk import openmm, unit +from simtk.openmm.app import ForceField, NoCutoff +if sys.version_info >= (3, 0): + from io import StringIO +else: + from cStringIO import StringIO + +try: + oechem = utils.import_("openeye.oechem") + if not oechem.OEChemIsLicensed(): raise(ImportError("Need License for OEChem!")) + oequacpac = utils.import_("openeye.oequacpac") + if not oequacpac.OEQuacPacIsLicensed(): raise(ImportError("Need License for oequacpac!")) + oeiupac = utils.import_("openeye.oeiupac") + if not oeiupac.OEIUPACIsLicensed(): raise(ImportError("Need License for OEOmega!")) + oeomega = utils.import_("openeye.oeomega") + if not oeomega.OEOmegaIsLicensed(): raise(ImportError("Need License for OEOmega!")) + HAVE_OE = True + openeye_exception_message = str() +except Exception as e: + HAVE_OE = False + openeye_exception_message = str(e) + +IUPAC_molecule_names = ['naproxen', 'aspirin', 'imatinib', 'bosutinib'] +def createOEMolFromIUPAC(iupac_name='bosutinib'): + from openeye import oechem, oeiupac, oeomega + + # Create molecule. + mol = oechem.OEMol() + oeiupac.OEParseIUPACName(mol, iupac_name) + mol.SetTitle(iupac_name) + + # Assign aromaticity and hydrogens. + oechem.OEAssignAromaticFlags(mol, oechem.OEAroModelOpenEye) + oechem.OEAddExplicitHydrogens(mol) + + # Create atom names. + oechem.OETriposAtomNames(mol) + + # Assign geometry + omega = oeomega.OEOmega() + omega.SetMaxConfs(1) + omega.SetIncludeInput(False) + omega.SetStrictStereo(True) + omega(mol) + + return mol + +def extractPositionsFromOEMOL(molecule): + positions = unit.Quantity(np.zeros([molecule.NumAtoms(), 3], np.float32), unit.angstroms) + coords = molecule.GetCoords() + for index in range(molecule.NumAtoms()): + positions[index,:] = unit.Quantity(coords[index], unit.angstroms) + return positions + +def check_potential_is_finite(system, positions): + """ + Check that the potential energy is finite. + + Parameters + ---------- + system : simtk.openmm.Syste + System object + positions : simtk.unit.Quantity of (natoms,3) with units compatible with angstroms + positions + + Returns + ------- + potential : simtk.unit.Quantity + The potential energy. + + Raises an Exception if the potential energy is not finite. + + """ + integrator = openmm.VerletIntegrator(1 * unit.femtoseconds) + context = openmm.Context(system, integrator) + context.setPositions(positions) + potential = context.getState(getEnergy=True).getPotentialEnergy() + del context, integrator + + if np.isnan(potential / unit.kilojoules_per_mole): + raise Exception("Potential energy is infinite.") + + return potential + +#@unittest.skipIf(os.getenv('AMBERHOME') is None, 'Cannot test w/out Amber') +def testWriteXMLParametersGAFF(): + """ Test writing XML parameters loaded from Amber GAFF parameter files """ + + # Generate ffxml file contents for parmchk-generated frcmod output. + gaff_dat_filename = utils.get_data_filename("parameters/gaff.dat") + leaprc = StringIO("parm = loadamberparams %s" % gaff_dat_filename) + import parmed + params = parmed.amber.AmberParameterSet.from_leaprc(leaprc) + params = parmed.openmm.OpenMMParameterSet.from_parameterset(params) + citations = """\ +Wang, J., Wang, W., Kollman P. A.; Case, D. A. "Automatic atom type and bond type perception in molecular mechanical calculations". Journal of Molecular Graphics and Modelling , 25, 2006, 247260. +Wang, J., Wolf, R. M.; Caldwell, J. W.;Kollman, P. A.; Case, D. A. "Development and testing of a general AMBER force field". Journal of Computational Chemistry, 25, 2004, 1157-1174. +""" + ffxml = str() + provenance=dict(OriginalFile='gaff.dat', Reference=citations) + outfile = open('gaff.xml', 'w') + params.write(outfile, provenance=provenance) + outfile.close() + +class TestForceFieldGenerators(unittest.TestCase): + @skipIf(not HAVE_OE, "Cannot test openeye module without OpenEye tools.\n" + openeye_exception_message) + def test_generate_Topology_and_OEMol(self): + """ + Test round-trip from OEMol >> Topology >> OEMol + """ + from openmoltools.forcefield_generators import generateTopologyFromOEMol, generateOEMolFromTopologyResidue + from openeye import oechem, oeiupac + for molecule_name in IUPAC_molecule_names: + molecule1 = createOEMolFromIUPAC(molecule_name) + + # Generate Topology from OEMol + topology = generateTopologyFromOEMol(molecule1) + # Check resulting Topology. + residues = [ residue for residue in topology.residues() ] + self.assertEqual(len(residues), 1) + self.assertEqual(residues[0].name, molecule1.GetTitle()) + for (top_atom, mol_atom) in zip(topology.atoms(), molecule1.GetAtoms()): + self.assertEqual(top_atom.name, mol_atom.GetName()) + for (top_bond, mol_bond) in zip(topology.bonds(), molecule1.GetBonds()): + self.assertEqual(top_bond[0].name, mol_bond.GetBgn().GetName()) + self.assertEqual(top_bond[1].name, mol_bond.GetEnd().GetName()) + + # Generate OEMol from Topology + molecule2 = generateOEMolFromTopologyResidue(residues[0]) + # Check resulting molecule. + self.assertEqual(molecule1.GetTitle(), molecule2.GetTitle()) + for (atom1, atom2) in zip(molecule1.GetAtoms(), molecule2.GetAtoms()): + self.assertEqual(atom1.GetName(), atom2.GetName()) + self.assertEqual(atom1.GetAtomicNum(), atom2.GetAtomicNum()) + for (bond1, bond2) in zip(molecule1.GetBonds(), molecule2.GetBonds()): + self.assertEqual(bond1.GetBgn().GetName(), bond2.GetBgn().GetName()) + self.assertEqual(bond1.GetEnd().GetName(), bond2.GetEnd().GetName()) + +@skipIf(not HAVE_OE, "Cannot test openeye module without OpenEye tools.\n" + openeye_exception_message) +def test_generateResidueTemplate(): + """ + Test GAFF residue template generation from OEMol molecules. + """ + from openeye import oechem, oeiupac + + # Test independent ForceField instances. + for molecule_name in IUPAC_molecule_names: + mol = createOEMolFromIUPAC(molecule_name) + # Generate an ffxml residue template. + from openmoltools.forcefield_generators import generateResidueTemplate + [template, ffxml] = generateResidueTemplate(mol) + # Create a ForceField object. + forcefield = ForceField('gaff.xml') + # Add the additional parameters and template to the forcefield. + forcefield.registerResidueTemplate(template) + forcefield.loadFile(StringIO(ffxml)) + # Create a Topology from the molecule. + from openmoltools.forcefield_generators import generateTopologyFromOEMol + topology = generateTopologyFromOEMol(mol) + # Parameterize system. + system = forcefield.createSystem(topology, nonbondedMethod=NoCutoff) + # Check potential is finite. + positions = extractPositionsFromOEMOL(mol) + check_potential_is_finite(system, positions) + + # Test adding multiple molecules to a single ForceField instance. + forcefield = ForceField('gaff.xml') + for molecule_name in IUPAC_molecule_names: + mol = createOEMolFromIUPAC(molecule_name) + # Generate an ffxml residue template. + from openmoltools.forcefield_generators import generateResidueTemplate + [template, ffxml] = generateResidueTemplate(mol) + # Add the additional parameters and template to the forcefield. + forcefield.registerResidueTemplate(template) + forcefield.loadFile(StringIO(ffxml)) + # Create a Topology from the molecule. + from openmoltools.forcefield_generators import generateTopologyFromOEMol + topology = generateTopologyFromOEMol(mol) + # Parameterize system. + system = forcefield.createSystem(topology, nonbondedMethod=NoCutoff) + # Check potential is finite. + positions = extractPositionsFromOEMOL(mol) + check_potential_is_finite(system, positions) + +def test_gaffResidueTemplateGenerator(): + """ + Test the GAFF residue template generator. + """ + + # + # Test where we generate parameters for only a ligand. + # + + # Load the PDB file. + from simtk.openmm.app import PDBFile + pdb_filename = utils.get_data_filename("chemicals/imatinib/imatinib.pdb") + pdb = PDBFile(pdb_filename) + # Create a ForceField object. + forcefield = ForceField('gaff.xml') + # Add the residue template generator. + from openmoltools.forcefield_generators import gaffTemplateGenerator + forcefield.registerTemplateGenerator(gaffTemplateGenerator) + # Parameterize system. + system = forcefield.createSystem(pdb.topology, nonbondedMethod=NoCutoff) + # Check potential is finite. + check_potential_is_finite(system, pdb.positions) + +if __name__ == '__main__': + #test_PerceiveBondOrdersExplicitHydrogens(write_pdf=True) + unittest.main() diff --git a/setup.py b/setup.py index acdae3f..1b86439 100644 --- a/setup.py +++ b/setup.py @@ -62,6 +62,6 @@ zip_safe=False, scripts=['scripts/generate_example_data.py', 'scripts/processAmberForceField.py'], ext_modules=extensions, - package_data={'openmoltools': ['chemicals/*/*']}, # Install all data directories of the form testsystems/data/X/ + package_data={'openmoltools': ['chemicals/*/*', 'parameters/*']}, # Install all data directories of the form testsystems/data/X/ **setup_kwargs )