GoogleCodeExporter
commented
9 years ago JFD adding some correspondence on this issue from Chris/Wim
if you look at the _Entity_comp_index loop here:
http://restraintsgrid.bmrb.wisc.edu/NRG/MRGridServlet?db_username=wattos1&mrbloc
k_id=180834&pdb_id=2kb3&request_type=block
and compare it with the seqres, you will see that residue 15 was
thrown out. I tried to skip over the residue in the presets, but that
didn't work (see below). This mismatch makes the maximum violation go
to nearly 8.5.
chris
A 1 MET 2 SER 3 ASP 4 ASN 5 ASN 6 GLY 7 THR
8 PRO 9 GLU 10 PRO
A 11 GLN 12 VAL 13 GLU 14 THR 15 TPO 16 SER 17 VAL
18 PHE 19 ARG 20 ALA
A 21 ASP 22 LEU 23 LEU 24 LYS 25 GLU 26 MET 27 GLU
28 SER 29 SER 30 THR
A 31 GLY 32 THR 33 ALA 34 PRO 35 ALA 36 SER 37 THR
38 GLY 39 ALA 40 GLU
A 41 ASN 42 LEU 43 PRO 44 ALA 45 GLY 46 SER 47 ALA
48 LEU 49 LEU 50 VAL
A 51 VAL 52 LYS 53 ARG 54 GLY 55 PRO 56 ASN 57 ALA
58 GLY 59 ALA 60 ARG
A 61 PHE 62 LEU 63 LEU 64 ASP 65 GLN 66 PRO 67 THR
68 THR 69 THR 70 ALA
A 71 GLY 72 ARG 73 HIS 74 PRO 75 GLU 76 SER 77 ASP
78 ILE 79 PHE 80 LEU
A 81 ASP 82 ASP 83 VAL 84 THR 85 VAL 86 SER 87 ARG
88 ARG 89 HIS 90 ALA
A 91 GLU 92 PHE 93 ARG 94 ILE 95 ASN 96 GLU 97 GLY
98 GLU 99 PHE 100 GLU
A 101 VAL 102 VAL 103 ASP 104 VAL 105 GLY 106 SER 107 LEU
108 ASN 109 GLY 110 THR
A 111 TYR 112 VAL 113 ASN 114 ARG 115 GLU 116 PRO 117 ARG
118 ASN 119 ALA 120 GLN
A 121 VAL 122 MET 123 GLN 124 THR 125 GLY 126 ASP 127 GLU
128 ILE 129 GLN 130 ILE
A 131 GLY 132 LYS 133 PHE 134 ARG 135 LEU 136 VAL 137 PHE
138 LEU 139 ALA 140 GLY
A 141 PRO 142 ALA 143 GLU
PRESET
'2kb3': {
'authors': ['Chris Schulte'],
'comment': """
Final mapping: [['A', 'A', 3, 1]]
""",
'linkResonances': {
'keywds': {
# 'forceChainMappings': [['A', 'A', 1, 1], ['A', 'A', 16, 2]],
# did not work - made it worse
'forceChainMappings': [['A', 'A', 1, 1]],
'addNameMappings':{
'ALL': [ ["HN","H"] ],
},
},
},
},
On Wed, Jul 29, 2009 at 7:58 AM, Wim Vranken<wim@ebi.ac.uk> wrote:
> OK. I've already updated the chemComp repository with what should be all the
> new ones since the March update - let me know if that works for you!
>
> The weekly automatic update won't be before September though, Original comment by jurge...@gmail.com on 4 Aug 2009 at 2:42
- Added labels: Entry-2kb3
Original issue reported on code.google.com by
wfvran...@gmail.comon 30 Jul 2009 at 10:42