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Still wrestling with biopython cif files. Issue #772
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@dkoes
dkoes committed Mar 6, 2024
1 parent 91b05f7 commit fb5f636
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9 changes: 8 additions & 1 deletion src/parsers/CIF.ts
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Original file line number Diff line number Diff line change
Expand Up @@ -41,13 +41,20 @@ export function CIF(str: string, options: ParserOptionsSpec = {}) {
while (sectionEnd < string.length && string[sectionEnd] !== "'") {
sectionEnd++;
}
//biopython apparently generates invalid string literals so if we think we are done but aren't at a separator keep going
while (string.substring(sectionEnd, sectionEnd + separator.length) !== separator &&
sectionEnd < string.length) {
sectionEnd++;
}
} else if (string[sectionEnd] === '"') {
sectionEnd++;
while (sectionEnd < string.length && string[sectionEnd] !== '"') {
sectionEnd++;
}
sectionEnd++;
} else {
sectionEnd++;
}
sectionEnd++;
}
sections.push(string.substring(sectionStart, sectionEnd));
sectionStart = sectionEnd = sectionEnd + separator.length;
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215 changes: 215 additions & 0 deletions tests/auto/data/5fv3.cif
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Original file line number Diff line number Diff line change
@@ -0,0 +1,215 @@
data_mmCIF_generated_by_ProIntVar
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.auth_seq_id
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
_atom_site.label_seq_id_full
_atom_site.auth_seq_id_full
HETATM 3648 ZN ZN . ZN B ? . ? 60.0 60.084 -3.66 1.0 39.07 1754 A 1 . 1754
HETATM 3649 S S . DMS C ? . ? 54.191 61.435 15.848 1.0 140.59 1755 A 1 . 1755
HETATM 3650 O O . DMS C ? . ? 55.568 61.971 16.031 1.0 95.56 1755 A 1 . 1755
HETATM 3651 C C1 . DMS C ? . ? 53.002 62.793 16.012 1.0 74.47 1755 A 1 . 1755
HETATM 3652 C C2 . DMS C ? . ? 53.724 60.44 17.294 1.0 66.77 1755 A 1 . 1755
HETATM 3653 S S . DMS C ? . ? 80.39 64.058 15.154 1.0 82.66 1756 A 1 . 1756
HETATM 3654 O O . DMS C ? . ? 81.574 64.339 14.296 1.0 59.85 1756 A 1 . 1756
HETATM 3655 C C1 . DMS C ? . ? 79.155 63.123 14.207 1.0 58.8 1756 A 1 . 1756
HETATM 3656 C C2 . DMS C ? . ? 79.472 65.598 15.437 1.0 53.86 1756 A 1 . 1756
HETATM 3657 MN MN . MN D ? . ? 82.127 66.954 11.177 1.0 30.82 1757 A 1 . 1757
HETATM 3658 MN MN . MN D ? . ? 63.673 62.312 -9.87 1.0 103.12 1758 A 1 . 1758
HETATM 3659 N N1 . EPE E ? . ? 77.12 64.537 -1.338 0.85 80.51 1759 A 1 . 1759
HETATM 3660 C C2 . EPE E ? . ? 77.39 63.089 -1.335 0.85 85.19 1759 A 1 . 1759
HETATM 3661 C C3 . EPE E ? . ? 78.567 62.751 -2.245 0.85 73.01 1759 A 1 . 1759
HETATM 3662 N N4 . EPE E ? . ? 79.712 63.604 -1.991 0.85 75.43 1759 A 1 . 1759
HETATM 3663 C C5 . EPE E ? . ? 79.469 65.024 -1.861 0.85 71.64 1759 A 1 . 1759
HETATM 3664 C C6 . EPE E ? . ? 78.309 65.291 -0.913 0.85 73.5 1759 A 1 . 1759
HETATM 3665 C C7 . EPE E ? . ? 81.017 63.164 -2.44 0.85 77.92 1759 A 1 . 1759
HETATM 3666 C C8 . EPE E ? . ? 82.153 63.993 -1.85 0.85 72.63 1759 A 1 . 1759
HETATM 3667 O O8 . EPE E ? . ? 82.393 63.596 -0.518 0.85 56.69 1759 A 1 . 1759
HETATM 3668 C C9 . EPE E ? . ? 76.049 64.801 -0.367 0.85 75.76 1759 A 1 . 1759
HETATM 3669 C C10 . EPE E ? . ? 75.394 66.148 -0.651 0.85 86.63 1759 A 1 . 1759
HETATM 3670 S S . EPE E ? . ? 74.217 66.591 0.649 0.85 71.59 1759 A 1 . 1759
HETATM 3671 O O1S . EPE E ? . ? 74.254 68.032 0.883 0.85 52.08 1759 A 1 . 1759
HETATM 3672 O O2S . EPE E ? . ? 74.576 65.891 1.879 0.85 44.17 1759 A 1 . 1759
HETATM 3673 O O3S . EPE E ? . ? 72.875 66.194 0.238 0.85 69.21 1759 A 1 . 1759
HETATM 3674 C C1 . EDO F ? . ? 56.719 62.667 3.095 1.0 58.46 1760 A 1 . 1760
HETATM 3675 O O1 . EDO F ? . ? 55.815 61.677 3.598 1.0 44.97 1760 A 1 . 1760
HETATM 3676 C C2 . EDO F ? . ? 56.585 63.94 3.924 1.0 67.12 1760 A 1 . 1760
HETATM 3677 O O2 . EDO F ? . ? 56.731 63.628 5.314 1.0 40.21 1760 A 1 . 1760
HETATM 3678 C C1 . EDO F ? . ? 42.935 63.045 1.989 1.0 80.16 1761 A 1 . 1761
HETATM 3679 O O1 . EDO F ? . ? 44.161 63.666 2.391 1.0 76.05 1761 A 1 . 1761
HETATM 3680 C C2 . EDO F ? . ? 42.239 62.464 3.213 1.0 53.51 1761 A 1 . 1761
HETATM 3681 O O2 . EDO F ? . ? 42.083 63.49 4.2 1.0 63.13 1761 A 1 . 1761
HETATM 3682 C C1 . EDO F ? . ? 56.843 67.406 2.7 1.0 88.08 1762 A 1 . 1762
HETATM 3683 O O1 . EDO F ? . ? 57.478 68.201 3.706 1.0 82.54 1762 A 1 . 1762
HETATM 3684 C C2 . EDO F ? . ? 55.685 68.189 2.091 1.0 84.51 1762 A 1 . 1762
HETATM 3685 O O2 . EDO F ? . ? 54.813 68.636 3.135 1.0 60.28 1762 A 1 . 1762
HETATM 3686 C C1 . EDO F ? . ? 89.871 82.111 1.484 1.0 64.28 1763 A 1 . 1763
HETATM 3687 O O1 . EDO F ? . ? 91.267 82.326 1.258 1.0 76.39 1763 A 1 . 1763
HETATM 3688 C C2 . EDO F ? . ? 89.253 83.327 2.164 1.0 62.74 1763 A 1 . 1763
HETATM 3689 O O2 . EDO F ? . ? 89.049 84.368 1.202 1.0 67.48 1763 A 1 . 1763
HETATM 3690 C C1 . EDO F ? . ? 58.552 50.881 0.901 1.0 71.37 1764 A 1 . 1764
HETATM 3691 O O1 . EDO F ? . ? 59.118 51.495 -0.263 1.0 56.83 1764 A 1 . 1764
HETATM 3692 C C2 . EDO F ? . ? 59.656 50.252 1.744 1.0 62.25 1764 A 1 . 1764
HETATM 3693 O O2 . EDO F ? . ? 60.503 51.282 2.262 1.0 62.79 1764 A 1 . 1764
HETATM 3694 C C1 . EDO F ? . ? 73.503 77.223 3.639 1.0 65.44 1765 A 1 . 1765
HETATM 3695 O O1 . EDO F ? . ? 73.755 78.622 3.465 1.0 70.81 1765 A 1 . 1765
HETATM 3696 C C2 . EDO F ? . ? 72.543 76.738 2.559 1.0 75.11 1765 A 1 . 1765
HETATM 3697 O O2 . EDO F ? . ? 73.152 76.894 1.272 1.0 86.07 1765 A 1 . 1765
HETATM 3698 C C1 . EDO F ? . ? 43.087 60.646 -2.056 1.0 63.27 1766 A 1 . 1766
HETATM 3699 O O1 . EDO F ? . ? 43.549 61.421 -3.167 1.0 51.95 1766 A 1 . 1766
HETATM 3700 C C2 . EDO F ? . ? 41.8 61.255 -1.513 1.0 68.79 1766 A 1 . 1766
HETATM 3701 O O2 . EDO F ? . ? 40.791 61.217 -2.529 1.0 63.77 1766 A 1 . 1766
HETATM 3702 C C1 . EDO F ? . ? 79.324 76.571 32.838 1.0 69.17 1767 A 1 . 1767
HETATM 3703 O O1 . EDO F ? . ? 78.261 76.688 31.884 1.0 81.0 1767 A 1 . 1767
HETATM 3704 C C2 . EDO F ? . ? 78.854 75.738 34.024 1.0 87.21 1767 A 1 . 1767
HETATM 3705 O O2 . EDO F ? . ? 79.948 75.529 34.926 1.0 79.43 1767 A 1 . 1767
HETATM 3706 C C1 . EDO F ? . ? 90.484 61.543 13.3 1.0 68.42 1768 A 1 . 1768
HETATM 3707 O O1 . EDO F ? . ? 91.404 60.477 13.041 1.0 66.61 1768 A 1 . 1768
HETATM 3708 C C2 . EDO F ? . ? 90.375 61.764 14.804 1.0 62.23 1768 A 1 . 1768
HETATM 3709 O O2 . EDO F ? . ? 90.171 63.159 15.058 1.0 54.59 1768 A 1 . 1768
HETATM 3710 CL CL . CL G ? . ? 100.177 59.227 -0.493 1.0 77.97 1769 A 1 . 1769
HETATM 3711 C C1 . OGA H ? . ? 83.191 67.366 13.776 1.0 50.77 1770 A 1 . 1770
HETATM 3712 C C2 . OGA H ? . ? 84.131 66.406 13.051 1.0 43.18 1770 A 1 . 1770
HETATM 3713 C C4 . OGA H ? . ? 86.109 65.014 13.212 1.0 37.76 1770 A 1 . 1770
HETATM 3714 C C5 . OGA H ? . ? 87.224 64.675 14.166 1.0 45.57 1770 A 1 . 1770
HETATM 3715 O O1 . OGA H ? . ? 82.21 67.875 13.239 1.0 36.41 1770 A 1 . 1770
HETATM 3716 O O2 . OGA H ? . ? 83.516 67.602 15.023 1.0 38.63 1770 A 1 . 1770
HETATM 3717 O 'O2'' . OGA H ? . ? 83.951 66.089 11.876 1.0 39.51 1770 A 1 . 1770
HETATM 3718 O O3 . OGA H ? . ? 87.485 65.321 15.162 1.0 45.95 1770 A 1 . 1770
HETATM 3719 N N1 . OGA H ? . ? 85.152 65.938 13.775 1.0 44.85 1770 A 1 . 1770
HETATM 3720 O O4 . OGA H ? . ? 87.88 63.603 13.8 1.0 48.89 1770 A 1 . 1770
HETATM 3721 O O . HOH I ? . ? 101.597 70.532 -1.085 1.0 43.58 2001 A 1 . 2001
HETATM 3722 O O . HOH I ? . ? 91.884 80.882 13.958 1.0 50.62 2002 A 1 . 2002
HETATM 3723 O O . HOH I ? . ? 95.801 78.835 14.817 1.0 52.75 2003 A 1 . 2003
HETATM 3724 O O . HOH I ? . ? 91.191 84.806 13.9 1.0 53.18 2004 A 1 . 2004
HETATM 3725 O O . HOH I ? . ? 89.428 86.212 15.417 1.0 51.43 2005 A 1 . 2005
HETATM 3726 O O . HOH I ? . ? 85.681 87.082 21.939 1.0 54.88 2006 A 1 . 2006
HETATM 3727 O O . HOH I ? . ? 71.527 78.632 11.047 1.0 48.59 2007 A 1 . 2007
HETATM 3728 O O . HOH I ? . ? 78.537 78.605 7.28 1.0 45.11 2008 A 1 . 2008
HETATM 3729 O O . HOH I ? . ? 76.995 80.71 4.913 1.0 54.78 2009 A 1 . 2009
HETATM 3730 O O . HOH I ? . ? 83.495 84.715 3.625 1.0 60.43 2010 A 1 . 2010
HETATM 3731 O O . HOH I ? . ? 89.677 77.283 30.159 1.0 66.1 2011 A 1 . 2011
HETATM 3732 O O . HOH I ? . ? 88.733 74.459 28.672 1.0 60.97 2012 A 1 . 2012
HETATM 3733 O O . HOH I ? . ? 88.413 67.7 29.675 1.0 49.54 2013 A 1 . 2013
HETATM 3734 O O . HOH I ? . ? 89.278 69.805 29.338 1.0 52.75 2014 A 1 . 2014
HETATM 3735 O O . HOH I ? . ? 87.139 62.083 32.533 1.0 57.09 2015 A 1 . 2015
HETATM 3736 O O . HOH I ? . ? 87.977 56.589 32.628 1.0 75.24 2016 A 1 . 2016
HETATM 3737 O O . HOH I ? . ? 97.795 49.16 28.847 1.0 51.12 2017 A 1 . 2017
HETATM 3738 O O . HOH I ? . ? 87.29 53.358 16.876 1.0 58.43 2018 A 1 . 2018
HETATM 3739 O O . HOH I ? . ? 89.368 50.28 9.64 1.0 65.29 2019 A 1 . 2019
HETATM 3740 O O . HOH I ? . ? 100.649 58.444 1.74 1.0 61.17 2020 A 1 . 2020
HETATM 3741 O O . HOH I ? . ? 93.496 68.622 -5.035 1.0 60.3 2021 A 1 . 2021
HETATM 3742 O O . HOH I ? . ? 87.426 54.042 4.177 1.0 51.44 2022 A 1 . 2022
HETATM 3743 O O . HOH I ? . ? 76.247 64.314 5.739 1.0 52.91 2023 A 1 . 2023
HETATM 3744 O O . HOH I ? . ? 76.943 64.058 10.96 1.0 42.23 2024 A 1 . 2024
HETATM 3745 O O . HOH I ? . ? 97.46 47.218 23.1 1.0 55.34 2025 A 1 . 2025
HETATM 3746 O O . HOH I ? . ? 101.889 50.432 21.84 1.0 58.7 2026 A 1 . 2026
HETATM 3747 O O . HOH I ? . ? 104.678 53.763 16.542 1.0 56.19 2027 A 1 . 2027
HETATM 3748 O O . HOH I ? . ? 99.765 52.977 13.488 1.0 49.76 2028 A 1 . 2028
HETATM 3749 O O . HOH I ? . ? 101.237 60.981 17.15 1.0 40.91 2029 A 1 . 2029
HETATM 3750 O O . HOH I ? . ? 101.949 62.361 19.585 1.0 42.18 2030 A 1 . 2030
HETATM 3751 O O . HOH I ? . ? 103.268 69.418 15.935 1.0 46.52 2031 A 1 . 2031
HETATM 3752 O O . HOH I ? . ? 113.213 60.807 17.929 1.0 50.82 2032 A 1 . 2032
HETATM 3753 O O . HOH I ? . ? 107.616 60.07 4.876 1.0 57.56 2033 A 1 . 2033
HETATM 3754 O O . HOH I ? . ? 109.088 62.558 21.693 1.0 68.14 2034 A 1 . 2034
HETATM 3755 O O . HOH I ? . ? 100.188 76.083 12.298 1.0 54.07 2035 A 1 . 2035
HETATM 3756 O O . HOH I ? . ? 102.166 75.029 7.044 1.0 44.5 2036 A 1 . 2036
HETATM 3757 O O . HOH I ? . ? 99.883 77.116 9.836 1.0 47.08 2037 A 1 . 2037
HETATM 3758 O O . HOH I ? . ? 107.961 68.913 4.623 1.0 64.51 2038 A 1 . 2038
HETATM 3759 O O . HOH I ? . ? 83.577 54.464 22.866 1.0 57.25 2039 A 1 . 2039
HETATM 3760 O O . HOH I ? . ? 78.665 59.343 23.142 1.0 49.87 2040 A 1 . 2040
HETATM 3761 O O . HOH I ? . ? 78.218 49.733 26.505 1.0 60.74 2041 A 1 . 2041
HETATM 3762 O O . HOH I ? . ? 99.166 79.852 9.489 1.0 51.82 2042 A 1 . 2042
HETATM 3763 O O . HOH I ? . ? 67.336 76.674 19.84 1.0 57.54 2043 A 1 . 2043
HETATM 3764 O O . HOH I ? . ? 57.392 60.439 16.58 1.0 57.63 2044 A 1 . 2044
HETATM 3765 O O . HOH I ? . ? 73.956 60.748 12.204 1.0 64.0 2045 A 1 . 2045
HETATM 3766 O O . HOH I ? . ? 76.551 63.437 17.227 1.0 59.16 2046 A 1 . 2046
HETATM 3767 O O . HOH I ? . ? 90.968 63.694 17.984 1.0 39.12 2047 A 1 . 2047
HETATM 3768 O O . HOH I ? . ? 68.484 53.333 -6.811 1.0 60.29 2048 A 1 . 2048
HETATM 3769 O O . HOH I ? . ? 91.847 65.529 5.664 1.0 56.73 2049 A 1 . 2049
HETATM 3770 O O . HOH I ? . ? 87.416 60.363 7.226 1.0 45.76 2050 A 1 . 2050
HETATM 3771 O O . HOH I ? . ? 84.928 64.456 0.754 1.0 35.51 2051 A 1 . 2051
HETATM 3772 O O . HOH I ? . ? 91.185 67.094 3.284 1.0 45.43 2052 A 1 . 2052
HETATM 3773 O O . HOH I ? . ? 84.614 62.373 7.918 1.0 67.08 2053 A 1 . 2053
HETATM 3774 O O . HOH I ? . ? 81.246 65.211 11.991 1.0 33.48 2054 A 1 . 2054
HETATM 3775 O O . HOH I ? . ? 79.239 65.42 3.577 1.0 41.05 2055 A 1 . 2055
HETATM 3776 O O . HOH I ? . ? 76.542 70.64 8.41 1.0 41.72 2056 A 1 . 2056
HETATM 3777 O O . HOH I ? . ? 74.241 66.241 4.6 1.0 52.5 2057 A 1 . 2057
HETATM 3778 O O . HOH I ? . ? 66.005 67.808 8.619 1.0 46.01 2058 A 1 . 2058
HETATM 3779 O O . HOH I ? . ? 96.438 71.077 22.364 1.0 47.16 2059 A 1 . 2059
HETATM 3780 O O . HOH I ? . ? 101.473 72.553 19.653 1.0 47.72 2060 A 1 . 2060
HETATM 3781 O O . HOH I ? . ? 80.348 74.515 2.791 1.0 40.61 2061 A 1 . 2061
HETATM 3782 O O . HOH I ? . ? 77.964 77.452 -3.402 1.0 69.08 2062 A 1 . 2062
HETATM 3783 O O . HOH I ? . ? 75.158 70.047 0.093 1.0 47.37 2063 A 1 . 2063
HETATM 3784 O O . HOH I ? . ? 69.652 56.126 -7.661 1.0 56.96 2064 A 1 . 2064
HETATM 3785 O O . HOH I ? . ? 78.753 54.544 -2.884 1.0 67.32 2065 A 1 . 2065
HETATM 3786 O O . HOH I ? . ? 96.933 72.626 -4.956 1.0 46.35 2066 A 1 . 2066
HETATM 3787 O O . HOH I ? . ? 95.74 74.587 25.226 1.0 48.83 2067 A 1 . 2067
HETATM 3788 O O . HOH I ? . ? 78.954 71.358 9.056 1.0 40.31 2068 A 1 . 2068
HETATM 3789 O O . HOH I ? . ? 75.846 77.871 7.497 1.0 46.03 2069 A 1 . 2069
HETATM 3790 O O . HOH I ? . ? 64.729 63.377 1.444 1.0 40.7 2070 A 1 . 2070
HETATM 3791 O O . HOH I ? . ? 68.278 71.156 -3.51 1.0 64.62 2071 A 1 . 2071
HETATM 3792 O O . HOH I ? . ? 65.795 61.263 0.101 1.0 47.65 2072 A 1 . 2072
HETATM 3793 O O . HOH I ? . ? 63.782 63.391 -6.503 1.0 48.56 2073 A 1 . 2073
HETATM 3794 O O . HOH I ? . ? 61.526 64.832 -6.289 1.0 56.56 2074 A 1 . 2074
HETATM 3795 O O . HOH I ? . ? 65.453 57.953 4.095 1.0 46.91 2075 A 1 . 2075
HETATM 3796 O O . HOH I ? . ? 65.048 58.149 8.217 1.0 57.1 2076 A 1 . 2076
HETATM 3797 O O . HOH I ? . ? 61.98 59.973 11.923 1.0 39.21 2077 A 1 . 2077
HETATM 3798 O O . HOH I ? . ? 61.863 62.345 13.521 1.0 51.8 2078 A 1 . 2078
HETATM 3799 O O . HOH I ? . ? 59.213 62.75 6.271 1.0 36.73 2079 A 1 . 2079
HETATM 3800 O O . HOH I ? . ? 60.458 65.121 6.124 1.0 47.3 2080 A 1 . 2080
HETATM 3801 O O . HOH I ? . ? 59.463 56.753 14.622 1.0 48.14 2081 A 1 . 2081
HETATM 3802 O O . HOH I ? . ? 60.955 78.159 10.781 1.0 49.52 2082 A 1 . 2082
HETATM 3803 O O . HOH I ? . ? 55.839 80.204 7.663 1.0 57.86 2083 A 1 . 2083
HETATM 3804 O O . HOH I ? . ? 60.805 77.516 8.187 1.0 59.68 2084 A 1 . 2084
HETATM 3805 O O . HOH I ? . ? 49.893 77.03 6.358 1.0 53.81 2085 A 1 . 2085
HETATM 3806 O O . HOH I ? . ? 53.751 73.905 -2.46 1.0 54.0 2086 A 1 . 2086
HETATM 3807 O O . HOH I ? . ? 53.933 64.249 1.658 1.0 60.97 2087 A 1 . 2087
HETATM 3808 O O . HOH I ? . ? 48.274 71.683 -6.325 1.0 60.59 2088 A 1 . 2088
HETATM 3809 O O . HOH I ? . ? 42.833 66.355 -2.454 1.0 55.11 2089 A 1 . 2089
HETATM 3810 O O . HOH I ? . ? 44.464 63.801 -2.039 1.0 59.75 2090 A 1 . 2090
HETATM 3811 O O . HOH I ? . ? 43.185 66.164 4.056 1.0 52.24 2091 A 1 . 2091
HETATM 3812 O O . HOH I ? . ? 49.862 63.978 7.303 1.0 45.18 2092 A 1 . 2092
HETATM 3813 O O . HOH I ? . ? 38.809 62.461 -3.481 1.0 55.05 2093 A 1 . 2093
HETATM 3814 O O . HOH I ? . ? 42.193 65.206 -13.379 1.0 42.7 2094 A 1 . 2094
HETATM 3815 O O . HOH I ? . ? 41.148 56.492 -10.905 1.0 48.45 2095 A 1 . 2095
HETATM 3816 O O . HOH I ? . ? 42.503 55.448 -5.711 1.0 46.08 2096 A 1 . 2096
HETATM 3817 O O . HOH I ? . ? 39.637 58.773 -0.094 1.0 49.15 2097 A 1 . 2097
HETATM 3818 O O . HOH I ? . ? 41.344 55.91 7.585 1.0 41.42 2098 A 1 . 2098
HETATM 3819 O O . HOH I ? . ? 46.91 52.064 7.083 1.0 63.56 2099 A 1 . 2099
HETATM 3820 O O . HOH I ? . ? 40.063 58.593 12.534 0.33 55.45 2100 A 1 . 2100
HETATM 3821 O O . HOH I ? . ? 46.21 58.154 15.049 1.0 58.57 2101 A 1 . 2101
HETATM 3822 O O . HOH I ? . ? 59.442 51.184 14.836 1.0 61.08 2102 A 1 . 2102
HETATM 3823 O O . HOH I ? . ? 63.198 57.797 12.179 1.0 61.38 2103 A 1 . 2103
HETATM 3824 O O . HOH I ? . ? 59.828 64.409 2.516 1.0 63.94 2104 A 1 . 2104
HETATM 3825 O O . HOH I ? . ? 55.08 62.629 0.127 1.0 45.56 2105 A 1 . 2105
HETATM 3826 O O . HOH I ? . ? 47.626 49.555 -1.195 1.0 51.32 2106 A 1 . 2106
HETATM 3827 O O . HOH I ? . ? 52.183 49.49 -2.099 1.0 54.98 2107 A 1 . 2107
HETATM 3828 O O . HOH I ? . ? 53.859 62.837 -8.45 1.0 59.77 2108 A 1 . 2108
HETATM 3829 O O . HOH I ? . ? 55.027 61.269 -10.04 1.0 54.61 2109 A 1 . 2109
HETATM 3830 O O . HOH I ? . ? 61.42 64.008 -9.614 1.0 65.12 2110 A 1 . 2110
HETATM 3831 O O . HOH I ? . ? 53.274 54.189 -10.427 1.0 56.61 2111 A 1 . 2111
HETATM 3832 O O . HOH I ? . ? 56.653 51.518 -12.857 1.0 65.89 2112 A 1 . 2112
HETATM 3833 O O . HOH I ? . ? 46.236 60.651 15.57 1.0 56.64 2113 A 1 . 2113
HETATM 3834 O O . HOH I ? . ? 49.428 62.172 16.625 1.0 63.45 2114 A 1 . 2114
HETATM 3835 O O . HOH I ? . ? 39.431 65.328 10.182 1.0 57.33 2115 A 1 . 2115
HETATM 3836 O O . HOH I ? . ? 40.857 67.539 6.326 1.0 62.24 2116 A 1 . 2116
HETATM 3837 O O . HOH I ? . ? 44.733 67.925 15.66 1.0 52.59 2117 A 1 . 2117
HETATM 3838 O O . HOH I ? . ? 48.186 82.833 24.189 1.0 58.89 2118 A 1 . 2118
HETATM 3839 O O . HOH I ? . ? 55.348 84.112 27.465 1.0 57.53 2119 A 1 . 2119
HETATM 3840 O O . HOH I ? . ? 74.797 79.604 5.475 1.0 64.91 2120 A 1 . 2120
9 changes: 9 additions & 0 deletions tests/auto/tests/cifprime.js
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//Issue #772
//dump biopython cif generation
$.get('data/5fv3.cif', function(cif) {
viewer.addModel(cif);
viewer.addStyle({sphere:{colorscheme:"greenCarbon"}});
viewer.zoomTo();
viewer.render();
});

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