GeNMR
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Input File Format
GeNMR accepts and processes backbone and side chain 1H, 13C or 15N chemical shift data of almost any
combination (HA only, HN only, HA+HN only, HA+HN+sidechain H, CA only, CA+CB only, CA+CO only,
HA+CA+CB, HN+CA+CB, HN+15N only, HN,+15N+CA, HN+15N+CA+CB, etc.). This allows GeNMR to
handle small peptides (where only H shifts are typically measured) to large proteins (where only N or C
shifts might be available). FASTA sequence FormatExample #1: >CS23:D|PDBID|CHAIN|SEQUENCE LTLNANPLDATQSEDVVCPVFGTPRTCQIHGRSRELAK Example #2:
LTLNANPLDATQSEDVVCPVFGTPRTCQIHGRSRELAK
BMRB FormatExamples of allowable BMRB files (with and without different headers) are shown below:Example #1: This is an example of a generic BMRB file extracted from the BMRB. The entire file is ~500 lines, and only a portion is shown here. The header file is not important for GeNMR data processing,only the chemical shift list (at the bottom of the file). GeNMR ignores most (if not all) of the header text.
data_548
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Sequence-Specific 1H NMR Assignment and Secondary Structure of Neuropeptide Y in
Aqueous Solution
;
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Saudek Vladimir . .
2 Pelton John T. .
stop_
_BMRB_accession_number 548
_BMRB_flat_file_name bmr548.str
_Entry_type revision
_Submission_date 1995-07-31
_Accession_date 1996-04-12
_Entry_origination BMRB
_NMR_STAR_version 2.1
_Experimental_method NMR
ETC.
ETC.
loop_
_Atom_shift_assign_ID
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 1 TYR HA H 4.53 . 1
2 1 TYR HB2 H 3.05 . 2
3 1 TYR HB3 H 3.28 . 2
4 1 TYR HD1 H 7.28 . 1
5 1 TYR HD2 H 7.28 . 1
6 1 TYR HE1 H 6.93 . 1
7 1 TYR HE2 H 6.93 . 1
8 2 PRO HA H 4.59 . 1
9 2 PRO HB2 H 2.01 . 2
10 2 PRO HB3 H 2.39 . 2
11 2 PRO HG2 H 1.48 . 1
12 2 PRO HG3 H 1.48 . 1
13 2 PRO HD2 H 3.38 . 2
14 2 PRO HD3 H 3.74 . 2
15 3 SER H H 8.42 . 1
16 3 SER HA H 4.38 . 1
17 3 SER HB2 H 3.83 . 1
18 3 SER HB3 H 3.83 . 1
Example #2: This is an example of a slightly shortened BMRB format where only the assigned chemical shift section of the BMRB file is provided.
##############################
# assigned chemical shifts #
##############################
save_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
loop_
_Software_label
$NMRPipe
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name entity_1
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 1 1 GLY HA2 H 4.44 0.0300 2
2 1 1 GLY HA3 H 3.72 0.0300 2
3 1 1 GLY CA C 44.81 0.4000 1
4 2 2 SER H H 8.70 0.0300 1
5 2 2 SER N N 121.24 0.4000 1
6 4 4 MET HA H 4.30 0.0300 1
7 4 4 MET HB2 H 2.11 0.0300 2
8 4 4 MET HB3 H 1.94 0.0300 2
9 4 4 MET HG2 H 2.30 0.0300 2
10 4 4 MET HG3 H 2.30 0.0300 2
11 4 4 MET C C 172.22 0.4000 1
12 4 4 MET CA C 55.62 0.4000 1
13 4 4 MET CB C 29.60 0.4000 1
Example #3: This is an example of the simplest BMRB format that GeNMR accepts. Only the chemical shift list is provided with no preceding data tags. The number of columns in this example is 9.
1 1 1 GLY HA2 H 4.44 0.0300 2
2 1 1 GLY HA3 H 3.72 0.0300 2
3 1 1 GLY CA C 44.81 0.4000 1
4 2 2 SER H H 8.70 0.0300 1
5 2 2 SER N N 121.24 0.4000 1
6 4 4 MET HA H 4.30 0.0300 1
7 4 4 MET HB2 H 2.11 0.0300 2
8 4 4 MET HB3 H 1.94 0.0300 2
9 4 4 MET HG2 H 2.30 0.0300 2
10 4 4 MET HG3 H 2.30 0.0300 2
11 4 4 MET C C 172.22 0.4000 1
12 4 4 MET CA C 55.62 0.4000 1
13 4 4 MET CB C 29.60 0.4000 1
Example #4: This is another example of a simplified BMRB format that GeNMR also accepts. The number of data columns in this example is 8. The minimum number of columns that GeNMR accepts is 8. If no data is available for the chemical shift error or ambiguity, these values can be replaced by a period (as seen in this example).
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 1 GLY HA2 H 4.44 . .
2 1 GLY HA3 H 3.72 . .
3 1 GLY CA C 44.81 . .
4 2 SER H H 8.70 . .
5 2 SER N N 121.24 . .
6 4 MET HA H 4.30 . .
7 4 MET HB2 H 2.11 . .
8 4 MET HB3 H 1.94 . .
9 4 MET HG2 H 2.30 . .
10 4 MET HG3 H 2.30 . .
11 4 MET C C 172.22 . .
12 4 MET CA C 55.62 . .
13 4 MET CB C 29.60 . .
Example #5: Here is another example of an acceptable BMRB format. In this situation the “case” of the assignment loop is upper case (instead of the usual lower case). The number of data columns is 9,even though the Author_seq_code and residue_seq_code are duplicated.
loop_
_ATOM_SHIFT_ASSIGN_ID
_RESIDUE_AUTHOR_SEQ_CODE
_RESIDUE_SEQ_CODE
_RESIDUE_LABEL
_ATOM_NAME
_ATOM_TYPE
_CHEM_SHIFT_VALUE
_CHEM_SHIFT_VALUE_ERROR
_CHEM_SHIFT_AMBIGUITY_CODE
1 1 1 GLY HA2 H 4.44 0.0300 .
2 1 1 GLY HA3 H 3.72 0.0300 .
3 1 1 GLY CA C 44.81 0.4000 .
4 2 2 SER H H 8.70 0.0300 .
5 2 2 SER N N 121.24 0.4000 .
6 4 4 MET HA H 4.30 0.0300 .
7 4 4 MET HB2 H 2.11 0.0300 .
8 4 4 MET HB3 H 1.94 0.0300 .
9 4 4 MET HG2 H 2.30 0.0300 .
10 4 4 MET HG3 H 2.30 0.0300 .
11 4 4 MET C C 172.22 0.4000 .
12 4 4 MET CA C 55.62 0.4000 .
13 4 4 MET CB C 29.60 0.4000 .
Example #6: In this example the data is presented in a tab-delimited format rather than following the usual 3-character spacing found in most BMRB files. Comments have also been added below the chemical shift assignment loop and above the data columns. This format (and modest variations of it) is also accepted by GeNMR.
loop_
_ATOM_CHEM_SHIFT.ID
_ATOM_CHEM_SHIFT.COMP_INDEX_ID
_ATOM_CHEM_SHIFT.COMP_ID
_ATOM_CHEM_SHIFT.ATOM_ID
_ATOM_CHEM_SHIFT.ATOM_TYPE
_ATOM_CHEM_SHIFT.VAL
_ATOM_CHEM_SHIFT.VAL_ERR
_ATOM_CHEM_SHIFT.AMBIGUITY_CODE
_ATOM_CHEM_SHIFT.OCCUPANCY
#
# some comments placed here
# more comments
#
1 1 GLY HA2 H 4.44 0.0300 2
2 1 GLY HA3 H 3.72 0.0300 2
3 1 GLY CA C 44.81 0.4000 1
4 2 SER H H 8.70 0.0300 1
5 2 SER N N 121.24 0.4000 1
6 4 MET HA H 4.30 0.0300 1
7 4 MET HB2 H 2.11 0.0300 2
8 4 MET HB3 H 1.94 0.0300 2
9 4 MET HG2 H 2.30 0.0300 2
10 4 MET HG3 H 2.30 0.0300 2
11 4 MET C C 172.22 0.4000 1
12 4 MET CA C 55.62 0.4000 1
13 4 MET CB C 29.60 0.4000 1
Example #7: In this example the data is presented in a single-space-delimited format rather than following the usual 3-character spacing found in most BMRB files. Comments have also been added below the chemical shift assignment loop and above the data columns. This format (and modest variations of it) is also accepted by GeNMR.
loop_
_ATOM_CHEM_SHIFT.ID
_ATOM_CHEM_SHIFT.COMP_INDEX_ID
_ATOM_CHEM_SHIFT.COMP_ID
_ATOM_CHEM_SHIFT.ATOM_ID
_ATOM_CHEM_SHIFT.ATOM_TYPE
_ATOM_CHEM_SHIFT.VAL
_ATOM_CHEM_SHIFT.VAL_ERR
_ATOM_CHEM_SHIFT.VAL_ERROR
_ATOM_CHEM_SHIFT.AMBIGUITY_CODE
_ATOM_CHEM_SHIFT.OCCUPANCY
_ATOM_CHEM_SHIFT.DETAILS
#
# some comments placed here
# more comments
1 1 1 GLY HA2 H 4.44 0.03 2.
2 1 1 GLY HA3 H 3.72 0.03 2.
3 1 1 GLY CA C 44.81 0.4 1.
4 2 2 SER H H 8.70 0.03 1.
5 2 2 SER N N 121.24 0.4 1.
6 4 4 MET HA H 4.30 0.03 2.
7 4 4 MET HB2 H 2.11 0.03 2.
8 4 4 MET HB3 H 1.94 0.03 2.
9 4 4 MET HG2 H 2.30 0.03 2.
10 4 4 MET HG3 H 2.30 0.03 1.
11 4 4 MET C C 172.22 0.4 1.
12 4 4 MET CA C 55.62 0.4 1.
Example #8: This is an example of a generic BMRB new format file extracted from the BMRB.
LOOP_
_ATOM_CHEM_SHIFT.ID
_ATOM_CHEM_SHIFT.ASSEMBLY_ATOM_ID
_ATOM_CHEM_SHIFT.ENTITY_ASSEMBLY_ID
_ATOM_CHEM_SHIFT.ENTITY_ID
_ATOM_CHEM_SHIFT.COMP_INDEX_ID
_ATOM_CHEM_SHIFT.SEQ_ID
_ATOM_CHEM_SHIFT.COMP_ID
_ATOM_CHEM_SHIFT.ATOM_ID
_ATOM_CHEM_SHIFT.ATOM_TYPE
_ATOM_CHEM_SHIFT.ATOM_ISOTOPE_NUMBER
_ATOM_CHEM_SHIFT.VAL
_ATOM_CHEM_SHIFT.VAL_ERR
_ATOM_CHEM_SHIFT.ASSIGN_FIG_OF_MERIT
_ATOM_CHEM_SHIFT.AMBIGUITY_CODE
_ATOM_CHEM_SHIFT.OCCUPANCY
_ATOM_CHEM_SHIFT.RESONANCE_ID
_ATOM_CHEM_SHIFT.AUTH_ENTITY_ASSEMBLY_ID
_ATOM_CHEM_SHIFT.AUTH_SEQ_ID
_ATOM_CHEM_SHIFT.AUTH_COMP_ID
_ATOM_CHEM_SHIFT.AUTH_ATOM_ID
_ATOM_CHEM_SHIFT.DETAILS
_ATOM_CHEM_SHIFT.ENTRY_ID
_ATOM_CHEM_SHIFT.ASSIGNED_CHEM_SHIFT_LIST_ID
1 . 1 1 1 1 LYS HA H 1 4.133 0.000 . 1 . . . 1 K HA . 16747 1
2 . 1 1 1 1 LYS HB2 H 1 1.685 0.000 . 2 . . . 1 K HB . 16747 1
3 . 1 1 1 1 LYS HB3 H 1 1.685 0.000 . 2 . . . 1 K HB . 16747 1
4 . 1 1 1 1 LYS HD2 H 1 1.435 0.000 . 2 . . . 1 K HD2 . 16747 1
5 . 1 1 1 1 LYS HD3 H 1 1.401 0.000 . 2 . . . 1 K HD3 . 16747 1
6 . 1 1 1 1 LYS HE2 H 1 2.830 0.000 . 2 . . . 1 K HE . 16747 1
7 . 1 1 1 1 LYS HE3 H 1 2.830 0.000 . 2 . . . 1 K HE . 16747 1
8 . 1 1 1 1 LYS HG2 H 1 1.334 0.000 . 2 . . . 1 K HG . 16747 1
9 . 1 1 1 1 LYS HG3 H 1 1.334 0.000 . 2 . . . 1 K HG . 16747 1
10 . 1 1 1 1 LYS CA C 13 51.650 0.000 . 1 . . . 1 K CA . 16747 1
11 . 1 1 1 1 LYS CB C 13 29.270 0.000 . 1 . . . 1 K CB . 16747 1
12 . 1 1 1 1 LYS CD C 13 26.130 0.000 . 1 . . . 1 K CD . 16747 1
13 . 1 1 1 1 LYS CE C 13 39.360 0.000 . 1 . . . 1 K CE . 16747 1
SHIFTYThe SHIFTY is a simplified chemical shift data entry format developed in the Sykes Lab in 1991 and is one of the more common alternate formats for chemical shift information. Examples of allowable SHIFTY formats are shown below (note that any combination of shifts may be listed in any order, just as long as the columns are labeled with a header). The first line header is essential. The header can be matched to the column positions or it can be presented as a single spaced row. Minimally a SHIFTY file must have 3 columns: a residue number column, the single letter residue name column and a chemical shift column. Unmeasured or undetectable chemical shifts can be entered as either 0.00 or *. #NUM AA HA HN N15 CA CB CO 1 M 4.6128 8.3509 128.1401 55.5746 33.1840 174.0504 2 F 5.1658 9.1754 128.0914 56.8722 43.2068 172.6446 3 Q 5.0880 7.8251 122.4598 54.4658 32.9175 174.3090 4 Q 4.6980 8.4214 119.1251 54.3607 33.5503 173.9477 5 E 5.1262 8.3247 122.6401 54.8529 31.9685 176.1557 6 V 4.5204 8.4684 123.4184 61.4330 34.6444 173.0311 7 T 4.9002 8.2696 119.8067 62.2487 70.0431 174.1138 8 I 4.1698 8.8360 129.2597 61.8793 37.2884 176.4472 9 T 4.4136 8.2868 115.9694 60.8221 70.1452 174.6432 10 A 4.2796 8.0655 127.7723 50.9885 19.0033 176.6414 11 P 4.3562 0.0000 0.0000 65.5591 31.2252 177.2392 12 N 4.8824 7.8942 112.1161 52.5902 39.2484 177.0207 13 G 3.7309 7.5941 106.4993 46.8305 0.0000 174.5358 14 L 4.6853 9.7859 121.2612 53.1092 41.6631 175.3041 15 D 4.6986 7.0435 114.6080 52.0224 40.8042 177.3864 16 T 4.0677 7.8732 114.9997 67.0623 68.7506 177.2631 17 R 3.9316 8.0671 119.4180 60.4646 30.5755 177.9282 18 P 4.2658 0.0000 0.0000 65.3875 30.9009 178.6357 19 A 4.0015 8.5778 121.5522 55.2170 18.1581 179.5463 20 A 4.0493 7.9442 119.6336 55.1010 18.1309 179.7605 21 Q 4.0158 7.9651 115.7440 58.4227 28.2881 178.1323 22 F 4.1284 8.6923 121.2872 61.8092 39.3486 177.1596 23 V 4.0272 8.4435 118.5810 65.9995 31.2267 178.5363 24 K 3.9445 7.8277 117.7576 58.7971 31.7623 178.6483 Example 2: Here is an example where only HA HN and N15 shifts are presented. The header spacing is aligned with the columns in this case, although the alignment is not necessary. #NUM AA HA HN N15 1 M 4.6128 8.3509 128.1401 2 F 5.1658 9.1754 128.0914 3 Q 5.0880 7.8251 122.4598 4 Q 4.6980 8.4214 119.1251 5 E 5.1262 8.3247 122.6401 6 V 4.5204 8.4684 123.4184 7 T 4.9002 8.2696 119.8067 Example 3: Acceptable SHIFTY Format can include any of the following column headers where the # sign is replaced by NUM or > or #NUM: #NUM AA HA HN N15 CA CB CO 1 M 4.6128 8.3509 128.1401 55.5746 33.1840 174.0504 2 F 5.1658 9.1754 128.0914 56.8722 43.2068 172.6446 3 Q 5.0880 7.8251 122.4598 54.4658 32.9175 174.3090 4 Q 4.6980 8.4214 119.1251 54.3607 33.5503 173.9477 5 E 5.1262 8.3247 122.6401 54.8529 31.9685 176.1557 or NUM AA HA HN N15 CA CB CO 1 M 4.6128 8.3509 128.1401 55.5746 33.1840 174.0504 2 F 5.1658 9.1754 128.0914 56.8722 43.2068 172.6446 3 Q 5.0880 7.8251 122.4598 54.4658 32.9175 174.3090 4 Q 4.6980 8.4214 119.1251 54.3607 33.5503 173.9477 5 E 5.1262 8.3247 122.6401 54.8529 31.9685 176.1557 or > AA HA HN N15 CA CB CO 1 M 4.6128 8.3509 128.1401 55.5746 33.1840 174.0504 2 F 5.1658 9.1754 128.0914 56.8722 43.2068 172.6446 3 Q 5.0880 7.8251 122.4598 54.4658 32.9175 174.3090 4 Q 4.6980 8.4214 119.1251 54.3607 33.5503 173.9477 5 E 5.1262 8.3247 122.6401 54.8529 31.9685 176.1557 or #NUM AA HA HN N15 CA CB CO 1 M 4.6128 8.3509 128.1401 55.5746 33.1840 174.0504 2 F 5.1658 9.1754 128.0914 56.8722 43.2068 172.6446 3 Q 5.0880 7.8251 122.4598 54.4658 32.9175 174.3090 4 Q 4.6980 8.4214 119.1251 54.3607 33.5503 173.9477 5 E 5.1262 8.3247 122.6401 54.8529 31.9685 176.1557 NOEThere are 2 allowable formats of NOE input that can be used with this server, XPLOR NIH and Cyana format. Example 1: XPLOR NIH Format: assign (resid 1 and name HA ) (resid 2 and name HG2# ) 4.0 2.2 1.0 assign (resid 1 and name HB1 ) (resid 2 and name HA ) 4.0 2.2 1.0 assign (resid 1 and name HB2 ) (resid 2 and name HA ) 4.0 2.2 1.0 assign (resid 1 and name HB# ) (resid 70 and name HA ) 4.0 2.2 1.0 assign (resid 1 and name HB1 ) (resid 70 and name HN ) 4.0 2.2 1.0 assign (resid 1 and name HB2 ) (resid 70 and name HN ) 4.0 2.2 1.0 assign (resid 2 and name HA ) (resid 3 and name HN ) 2.2 0.4 0.5 assign (resid 2 and name HB ) (resid 3 and name HN ) 4.0 2.2 1.0 assign (resid 2 and name HG2# ) (resid 3 and name HN ) 4.0 2.2 1.0 assign (resid 2 and name HA ) (resid 70 and name HB# ) 4.0 2.2 1.0 assign (resid 2 and name HA ) (resid 99 and name HB2 ) 4.0 2.2 1.0 assign (resid 3 and name HA ) (resid 4 and name HN ) 2.2 0.4 0.5 assign (resid 3 and name HB1 ) (resid 4 and name HN ) 4.0 2.2 1.0 assign (resid 3 and name HB2 ) (resid 4 and name HN ) 4.0 2.2 1.0 assign (resid 3 and name HB2 ) (resid 4 and name HA ) 4.0 2.2 1.0 assign (resid 3 and name HB1 ) (resid 99 and name HA ) 4.0 2.2 1.0 assign (resid 3 and name HB1 ) (resid 99 and name HB1 ) 4.0 2.2 1.0 assign (resid 3 and name HB2 ) (resid 99 and name HB1 ) 4.0 2.2 1.0 assign (resid 3 and name HN ) (resid 99 and name HB1 ) 4.0 2.2 1.0 assign (resid 3 and name HN ) (resid 99 and name HB2 ) 4.0 2.2 1.0 assign (resid 4 and name HA ) (resid 5 and name HD1 ) 2.2 0.4 0.5 assign (resid 4 and name HA ) (resid 5 and name HD2 ) 2.2 0.4 0.5 assign (resid 4 and name HB ) (resid 5 and name HD1 ) 3.0 1.2 1.0 assign (resid 4 and name HB ) (resid 5 and name HD2 ) 3.0 1.2 1.0 assign (resid 4 and name HG1# ) (resid 5 and name HD1 ) 4.0 2.2 1.0 assign (resid 4 and name HG1# ) (resid 5 and name HD2 ) 4.0 2.2 1.0 assign (resid 4 and name HG2# ) (resid 5 and name HD1 ) 3.0 1.2 1.0 assign (resid 4 and name HG2# ) (resid 5 and name HD2 ) 3.0 1.2 1.0 assign (resid 4 and name HG2# ) (resid 5 and name HB1 ) 4.0 2.2 1.0 assign (resid 4 and name HG2# ) (resid 5 and name HB2 ) 4.0 2.2 1.0 assign (resid 4 and name HG2# ) (resid 5 and name HG# ) 4.0 2.2 1.0 assign (resid 5 and name HA ) (resid 6 and name HD1 ) 2.2 0.4 0.5 assign (resid 5 and name HA ) (resid 6 and name HD2 ) 2.2 0.4 0.5 assign (resid 5 and name HB1 ) (resid 6 and name HD1 ) 4.0 2.2 1.0 assign (resid 5 and name HB1 ) (resid 6 and name HD2 ) 4.0 2.2 1.0 assign (resid 5 and name HB2 ) (resid 6 and name HD1 ) 4.0 2.2 1.0 assign (resid 5 and name HB2 ) (resid 6 and name HD2 ) 4.0 2.2 1.0 assign (resid 5 and name HG# ) (resid 6 and name HD1 ) 4.0 2.2 1.0 assign (resid 5 and name HG# ) (resid 6 and name HD2 ) 4.0 2.2 1.0 assign (resid 6 and name HA ) (resid 7 and name HN ) 3.0 1.2 1.0 assign (resid 6 and name HA ) (resid 7 and name HB# ) 4.0 2.2 1.0 assign (resid 6 and name HB1 ) (resid 7 and name HN ) 3.0 1.2 1.0 assign (resid 6 and name HB2 ) (resid 7 and name HN ) 3.0 2.2 1.0 assign (resid 6 and name HB# ) (resid 7 and name HA ) 4.0 2.2 1.0 assign (resid 6 and name HB# ) (resid 7 and name HB# ) 4.0 2.2 1.0 assign (resid 6 and name HG# ) (resid 7 and name HN ) 4.0 2.2 1.0 assign (resid 6 and name HD# ) (resid 7 and name HN ) 4.0 2.2 1.0 assign (resid 6 and name HA ) (resid 8 and name HD1 ) 5.0 3.2 1.0 assign (resid 6 and name HA ) (resid 8 and name HD2 ) 5.0 3.2 1.0 assign (resid 6 and name HA ) (resid 10 and name HG2# ) 4.0 2.2 1.0 assign (resid 6 and name HB# ) (resid 10 and name HB ) 4.0 2.2 1.0 assign (resid 6 and name HB1 ) (resid 10 and name HG2# ) 4.0 2.2 1.0 assign (resid 6 and name HB2 ) (resid 10 and name HG2# ) 4.0 2.2 1.0 assign (resid 6 and name HB# ) (resid 11 and name HA ) 4.0 2.2 1.0 assign (resid 6 and name HG# ) (resid 11 and name HA ) 4.0 2.2 1.0 assign (resid 6 and name HG# ) (resid 11 and name HB# ) 4.0 2.2 1.0 assign (resid 6 and name HD# ) (resid 10 and name HG2# ) 5.0 3.2 1.0 assign (resid 6 and name HB# ) (resid 101 and name HN ) 4.0 2.2 1.0 assign (resid 6 and name HG# ) (resid 101 and name HA ) 4.0 2.2 1.0 assign (resid 6 and name HG# ) (resid 101 and name HB# ) 4.0 2.2 1.0 assign (resid 6 and name HD# ) (resid 101 and name HB# ) 4.0 2.2 1.0 assign (resid 6 and name HD# ) (resid 101 and name HA ) 4.0 2.2 1.0 assign (resid 6 and name HD# ) (resid 99 and name HA ) 4.0 2.2 1.0 assign (resid 6 and name HD# ) (resid 99 and name HB# ) 4.0 2.2 1.0 assign (resid 7 and name HN ) (resid 8 and name HD# ) 4.0 2.2 1.0 assign (resid 7 and name HA ) (resid 8 and name HB# ) 4.0 2.2 1.0 assign (resid 7 and name HA ) (resid 8 and name HG1 ) 4.0 2.2 1.0 assign (resid 7 and name HA ) (resid 8 and name HG2 ) 4.0 2.2 1.0 assign (resid 7 and name HA ) (resid 8 and name HD1 ) 3.0 1.2 1.0 assign (resid 7 and name HA ) (resid 8 and name HD2 ) 3.0 1.2 1.0 assign (resid 7 and name HB# ) (resid 8 and name HA ) 4.0 2.2 1.0 assign (resid 7 and name HB# ) (resid 8 and name HD# ) 4.0 2.2 1.0 assign (resid 7 and name HN ) (resid 10 and name HB ) 4.0 2.2 1.0 assign (resid 7 and name HN ) (resid 10 and name HG2# ) 4.0 2.2 1.0 assign (resid 7 and name HN ) (resid 11 and name HB# ) 4.0 2.2 1.0 assign (resid 7 and name HA ) (resid 10 and name HN ) 5.0 3.2 1.0 assign (resid 7 and name HB# ) (resid 9 and name HN ) 4.0 2.2 1.0 assign (resid 7 and name HB# ) (resid 10 and name HN ) 4.0 2.2 1.0 assign (resid 7 and name HB# ) (resid 10 and name HB ) 4.0 2.2 1.0 assign (resid 7 and name HB# ) (resid 10 and name HG2# ) 4.0 2.2 1.0 assign (resid 7 and name HA ) (resid 126 and name HN ) 5.0 3.2 1.0 assign (resid 7 and name HB# ) (resid 126 and name HN ) 5.0 3.2 1.0 assign (resid 8 and name HA ) (resid 9 and name HN ) 3.0 1.2 1.0 assign (resid 8 and name HB# ) (resid 9 and name HN ) 3.0 1.2 1.0 assign (resid 8 and name HG# ) (resid 9 and name HN ) 4.0 2.2 1.0 assign (resid 8 and name HD# ) (resid 9 and name HN ) 4.0 2.2 1.0 assign (resid 8 and name HA ) (resid 10 and name HA ) 5.0 3.2 1.0 assign (resid 8 and name HA ) (resid 11 and name HN ) 4.0 2.2 1.0 assign (resid 8 and name HB# ) (resid 11 and name HN ) 4.0 2.2 1.0 assign (resid 8 and name HB# ) (resid 11 and name HA ) 5.0 3.2 1.0 assign (resid 8 and name HG# ) (resid 10 and name HN ) 4.0 2.2 1.0 assign (resid 8 and name HG# ) (resid 11 and name HN ) 4.0 2.2 1.0 assign (resid 8 and name HA ) (resid 101 and name HD# ) 4.0 2.2 1.0 assign (resid 8 and name HA ) (resid 116 and name HZ ) 4.0 2.2 1.0 assign (resid 8 and name HG# ) (resid 116 and name HE# ) 5.0 3.2 1.0 assign (resid 8 and name HA ) (resid 126 and name HA ) 6.0 4.2 1.0 assign (resid 8 and name HB1 ) (resid 101 and name HB1 ) 5.0 3.2 1.0 assign (resid 8 and name HB2 ) (resid 101 and name HB1 ) 5.0 3.2 1.0 assign (resid 8 and name HB# ) (resid 101 and name HB2 ) 5.0 3.2 1.0 assign (resid 8 and name HB# ) (resid 120 and name HD# ) 5.0 3.2 1.0 assign (resid 8 and name HB1 ) (resid 120 and name HE# ) 5.0 3.2 1.0 assign (resid 8 and name HB2 ) (resid 120 and name HE# ) 5.0 3.2 1.0 assign (resid 8 and name HB# ) (resid 126 and name HN ) 5.0 3.2 1.0 assign (resid 8 and name HG# ) (resid 126 and name HG# ) 5.0 3.2 1.0 assign (resid 8 and name HG1 ) (resid 101 and name HD# ) 4.0 2.2 1.0 assign (resid 8 and name HG2 ) (resid 101 and name HD# ) 4.0 2.2 1.0 assign (resid 8 and name HD# ) (resid 101 and name HD# ) 4.0 2.2 1.0 assign (resid 8 and name HD# ) (resid 125 and name HA ) 5.0 3.2 1.0 assign (resid 8 and name HD# ) (resid 126 and name HA ) 5.0 3.2 1.0 assign (resid 8 and name HD# ) (resid 126 and name HG# ) 5.0 3.2 1.0 assign (resid 9 and name HN ) (resid 10 and name HN ) 2.5 0.7 0.5 assign (resid 9 and name HA ) (resid 10 and name HN ) 4.0 2.2 1.0 assign (resid 9 and name HB1 ) (resid 10 and name HN ) 3.0 1.2 1.0 assign (resid 9 and name HB2 ) (resid 10 and name HN ) 3.0 1.2 1.0 assign (resid 9 and name HG# ) (resid 10 and name HN ) 4.0 2.2 1.0 assign (resid 9 and name HN ) (resid 11 and name HN ) 4.0 2.2 1.0 assign (resid 9 and name HA ) (resid 12 and name HN ) 3.0 1.2 1.0 assign (resid 9 and name HA ) (resid 12 and name HB1 ) 3.0 1.2 1.0 assign (resid 9 and name HA ) (resid 12 and name HB2 ) 3.0 1.2 1.0 assign (resid 9 and name HA ) (resid 13 and name HN ) 4.0 2.2 1.0 assign (resid 10 and name HN ) (resid 11 and name HN ) 2.5 0.7 0.5 assign (resid 10 and name HA ) (resid 11 and name HN ) 3.0 1.2 1.0 assign (resid 10 and name HB ) (resid 11 and name HN ) 3.0 1.2 1.0 assign (resid 10 and name HG2# ) (resid 11 and name HN ) 4.0 2.2 1.0 assign (resid 10 and name HA ) (resid 12 and name HN ) 4.0 2.2 1.0 assign (resid 10 and name HA ) (resid 13 and name HN ) 3.0 1.2 1.0 assign (resid 10 and name HA ) (resid 13 and name HB2 ) 3.0 1.2 1.0 assign (resid 10 and name HA ) (resid 14 and name HN ) 4.0 2.2 1.0 assign (resid 10 and name HB ) (resid 14 and name HB# ) 4.0 2.2 1.0 assign (resid 10 and name HG2# ) (resid 14 and name HB1 ) 4.0 2.2 1.0 assign (resid 10 and name HG2# ) (resid 14 and name HB2 ) 4.0 2.2 1.0 assign (resid 11 and name HN ) (resid 12 and name HN ) 2.5 0.7 0.5 assign (resid 11 and name HA ) (resid 12 and name HN ) 3.0 1.2 1.0 assign (resid 11 and name HA ) (resid 12 and name HA ) 4.0 2.2 1.0 assign (resid 11 and name HB# ) (resid 12 and name HN ) 3.0 1.2 1.0 assign (resid 11 and name HN ) (resid 13 and name HN ) 4.0 2.2 1.0 assign (resid 11 and name HA ) (resid 14 and name HN ) 3.0 1.2 1.0 assign (resid 11 and name HA ) (resid 14 and name HB# ) 3.0 1.2 1.0 assign (resid 11 and name HA ) (resid 15 and name HN ) 4.0 2.2 1.0 assign (resid 11 and name HA ) (resid 15 and name HB2 ) 4.0 2.2 1.0 assign (resid 11 and name HB# ) (resid 15 and name HA ) 5.0 3.2 1.0 assign (resid 11 and name HN ) (resid 101 and name HB2 ) 5.0 3.2 1.0 assign (resid 11 and name HA ) (resid 101 and name HA ) 5.0 3.2 1.0 assign (resid 11 and name HA ) (resid 101 and name HB1 ) 4.0 2.2 1.0 assign (resid 11 and name HA ) (resid 101 and name HB2 ) 4.0 2.2 1.0 assign (resid 11 and name HB# ) (resid 101 and name HN ) 4.0 2.2 1.0 assign (resid 11 and name HB# ) (resid 101 and name HA ) 4.0 2.2 1.0 assign (resid 11 and name HB# ) (resid 101 and name HB1 ) 4.0 2.2 1.0 assign (resid 11 and name HB# ) (resid 101 and name HB2 ) 4.0 2.2 1.0 assign (resid 11 and name HB# ) (resid 101 and name HD# ) 4.0 2.2 1.0 assign (resid 12 and name HN ) (resid 13 and name HN ) 2.5 0.7 0.5 assign (resid 12 and name HA ) (resid 13 and name HN ) 3.0 1.2 1.0 assign (resid 12 and name HB1 ) (resid 13 and name HN ) 3.0 1.2 1.0 assign (resid 12 and name HB2 ) (resid 13 and name HN ) 3.0 1.2 1.0 assign (resid 12 and name HB# ) (resid 13 and name HA ) 4.0 2.2 1.0 assign (resid 12 and name HB# ) (resid 13 and name HB1 ) 4.0 2.2 1.0 assign (resid 12 and name HB# ) (resid 13 and name HB2 ) 4.0 2.2 1.0 assign (resid 12 and name HD# ) (resid 13 and name HN ) 4.0 2.2 1.0 assign (resid 12 and name HD# ) (resid 13 and name HA ) 4.0 2.2 1.0 assign (resid 12 and name HE# ) (resid 13 and name HN ) 5.0 3.2 1.0 assign (resid 12 and name HN ) (resid 14 and name HN ) 4.0 2.2 1.0 assign (resid 12 and name HA ) (resid 15 and name HN ) 3.0 1.2 1.0 assign (resid 12 and name HA ) (resid 15 and name HB1 ) 3.0 1.2 1.0 assign (resid 12 and name HA ) (resid 15 and name HB2 ) 3.0 1.2 1.0 assign (resid 12 and name HA ) (resid 18 and name HG2# ) 4.0 2.2 1.0 assign (resid 12 and name HB# ) (resid 14 and name HN ) 4.0 2.2 1.0 assign (resid 12 and name HB# ) (resid 18 and name HG1# ) 4.0 2.2 1.0 assign (resid 12 and name HD# ) (resid 18 and name HG1# ) 4.0 2.2 1.0 assign (resid 12 and name HD# ) (resid 18 and name HG2# ) 4.0 2.2 1.0 assign (resid 12 and name HB# ) (resid 120 and name HA ) 5.0 3.2 1.0 assign (resid 12 and name HD# ) (resid 120 and name HB2 ) 4.0 2.2 1.0 assign (resid 12 and name HD# ) (resid 121 and name HN ) 4.0 2.2 1.0 assign (resid 12 and name HD# ) (resid 116 and name HA ) 4.0 2.2 1.0 assign (resid 12 and name HD# ) (resid 116 and name HB# ) 4.0 2.2 1.0 assign (resid 12 and name HE# ) (resid 116 and name HA ) 4.0 2.2 1.0 assign (resid 12 and name HA ) (resid 116 and name HE# ) 4.0 2.2 1.0 assign (resid 12 and name HA ) (resid 120 and name HB1 ) 5.0 3.2 1.0 assign (resid 12 and name HA ) (resid 120 and name HB2 ) 5.0 3.2 1.0 assign (resid 12 and name HD# ) (resid 121 and name HA ) 4.0 2.2 1.0 assign (resid 12 and name HD# ) (resid 121 and name HB ) 4.0 2.2 1.0 assign (resid 12 and name HD# ) (resid 120 and name HD# ) 4.0 2.2 1.0 assign (resid 12 and name HE# ) (resid 46 and name HB2 ) 4.0 2.2 1.0 assign (resid 12 and name HE# ) (resid 120 and name HN ) 5.0 3.2 1.0 assign (resid 12 and name HE# ) (resid 120 and name HA ) 4.0 2.2 1.0 assign (resid 12 and name HE# ) (resid 120 and name HB2 ) 4.0 2.2 1.0 assign (resid 12 and name HE# ) (resid 121 and name HA ) 4.0 2.2 1.0 assign (resid 12 and name HE# ) (resid 121 and name HB ) 4.0 2.2 1.0 assign (resid 12 and name HE# ) (resid 121 and name HG2# ) 4.0 2.2 1.0 assign (resid 13 and name HN ) (resid 14 and name HN ) 2.5 0.7 0.5 assign (resid 13 and name HA ) (resid 14 and name HN ) 3.0 1.2 1.0 assign (resid 13 and name HB1 ) (resid 14 and name HN ) 3.0 1.2 1.0 assign (resid 13 and name HB2 ) (resid 14 and name HN ) 3.0 1.2 1.0 assign (resid 13 and name HN ) (resid 15 and name HN ) 4.0 2.2 1.0 assign (resid 13 and name HA ) (resid 15 and name HN ) 4.0 2.2 1.0 assign (resid 13 and name HA ) (resid 124 and name HB1 ) 4.0 2.2 1.0 assign (resid 13 and name HB1 ) (resid 124 and name HB1 ) 4.0 2.2 1.0 assign (resid 13 and name HB2 ) (resid 124 and name HB1 ) 4.0 2.2 1.0 assign (resid 13 and name HB2 ) (resid 124 and name HB2 ) 4.0 2.2 1.0 assign (resid 14 and name HN ) (resid 15 and name HN ) 2.5 0.7 0.5 assign (resid 14 and name HA ) (resid 15 and name HN ) 3.0 1.2 1.0 assign (resid 14 and name HB1 ) (resid 15 and name HN ) 3.0 1.2 1.0 assign (resid 14 and name HB2 ) (resid 15 and name HN ) 3.0 1.2 1.0 assign (resid 15 and name HN ) (resid 16 and name HN ) 3.0 1.2 1.0 assign (resid 15 and name HA ) (resid 16 and name HN ) 3.0 1.2 1.0 assign (resid 15 and name HB1 ) (resid 16 and name HN ) 2.5 0.7 0.5 assign (resid 15 and name HB2 ) (resid 16 and name HN ) 3.0 1.2 1.0 assign (resid 15 and name HB1 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assign (resid 16 and name HA ) (resid 17 and name HN ) 3.0 1.2 1.0 assign (resid 16 and name HA ) (resid 17 and name HB# ) 4.0 2.2 1.0 assign (resid 16 and name HA ) (resid 17 and name HG ) 4.0 2.2 1.0 assign (resid 16 and name HB1 ) (resid 17 and name HN ) 4.0 2.2 1.0 assign (resid 16 and name HB2 ) (resid 17 and name HN ) 4.0 2.2 1.0 assign (resid 16 and name HN ) (resid 18 and name HG2# ) 4.0 2.2 1.0 assign (resid 16 and name HN ) (resid 87 and name HN ) 5.0 3.2 1.0 assign (resid 16 and name HA ) (resid 47 and name HB# ) 4.0 2.2 1.0 assign (resid 16 and name HA ) (resid 47 and name HG# ) 4.0 2.2 1.0 assign (resid 16 and name HA ) (resid 47 and name HE# ) 4.0 2.2 1.0 assign (resid 16 and name HA ) (resid 88 and name HN ) 5.0 3.2 1.0 assign (resid 16 and name HA ) (resid 88 and name HB1 ) 5.0 3.2 1.0 assign (resid 16 and name HA ) (resid 88 and name HB2 ) 5.0 3.2 1.0 assign (resid 16 and name HA ) (resid 88 and name HG# ) 4.0 2.2 1.0 assign (resid 16 and name HA ) (resid 88 and name HD# ) 4.0 2.2 1.0 assign (resid 16 and name HA ) (resid 89 and name HN ) 4.0 2.2 1.0 assign (resid 16 and name HB2 ) (resid 47 and name HE# ) 5.0 3.2 1.0 assign (resid 16 and name HB1 ) (resid 51 and name HB# ) 5.0 3.2 1.0 assign (resid 16 and name HB2 ) (resid 51 and name HB# ) 5.0 3.2 1.0 assign (resid 16 and name HB2 ) (resid 88 and name HN ) 4.0 2.2 1.0 assign (resid 16 and name HB1 ) (resid 88 and name HB# ) 4.0 2.2 1.0 assign (resid 16 and name HB2 ) (resid 88 and name HB# ) 4.0 2.2 1.0 assign (resid 16 and name HB1 ) (resid 89 and name HN ) 4.0 2.2 1.0 assign (resid 16 and name HB2 ) (resid 89 and name HN ) 4.0 2.2 1.0 assign (resid 17 and name HN ) (resid 18 and name HN ) 4.0 2.2 1.0 assign (resid 17 and name HA ) (resid 18 and name HN ) 2.5 0.7 0.2 assign (resid 17 and name HB# ) (resid 18 and name HN ) 4.0 2.2 1.0 assign (resid 17 and name HG ) (resid 18 and name HN ) 4.0 2.2 1.0 assign (resid 17 and name HD2# ) (resid 18 and name HN ) 4.0 2.2 1.0 assign (resid 17 and name HN ) (resid 87 and name HN ) 3.0 1.2 1.0 assign (resid 17 and name HN ) (resid 87 and name HA# ) 4.0 2.2 1.0 assign (resid 17 and name HA ) (resid 47 and name HN ) 4.0 2.2 1.0 assign (resid 17 and name HB# ) (resid 48 and name HA# ) 4.0 2.2 1.0 assign (resid 17 and name HB# ) (resid 87 and name HN ) 4.0 2.2 1.0 assign (resid 17 and name HB# ) (resid 89 and name HD1# ) 4.0 2.2 1.0 assign (resid 17 and name HB# ) (resid 89 and name HD2# ) 4.0 2.2 1.0 assign (resid 17 and name HG ) (resid 47 and name HB# ) 5.0 3.2 1.0 assign (resid 17 and name HD1# ) (resid 51 and name HB# ) 4.0 2.2 1.0 assign (resid 17 and name HD2# ) (resid 47 and name HN ) 4.0 2.2 1.0 assign (resid 17 and name HD2# ) (resid 48 and name HN ) 4.0 2.2 1.0 assign (resid 17 and name HD2# ) (resid 48 and name HA1 ) 4.0 2.2 1.0 assign (resid 17 and name HD2# ) (resid 48 and name HA2 ) 4.0 2.2 1.0 assign (resid 17 and name HD2# ) (resid 51 and name HB# ) 4.0 2.2 1.0 assign (resid 18 and name HN ) (resid 19 and name HN ) 4.0 2.2 1.0 assign (resid 18 and name HA ) (resid 19 and name HN ) 2.5 0.7 0.2 assign (resid 18 and name HB ) (resid 19 and name HN ) 4.0 2.2 1.0 assign (resid 18 and name HG1# ) (resid 19 and name HN ) 4.0 2.2 1.0 assign (resid 18 and name HG2# ) (resid 19 and name HN ) 4.0 2.2 1.0 assign (resid 18 and name HN ) (resid 46 and name HN ) 3.0 1.2 1.0 assign (resid 18 and name HN ) (resid 46 and name HB2 ) 4.0 2.2 1.0 assign (resid 18 and name HN ) (resid 47 and name HN ) 4.0 2.2 1.0 assign (resid 18 and name HN ) (resid 47 and name HB# ) 4.0 2.2 1.0 assign (resid 18 and name HN ) (resid 48 and name HA# ) 4.0 2.2 1.0 assign (resid 18 and name HN ) (resid 87 and name HN ) 4.0 2.2 1.0 assign (resid 18 and name HA ) (resid 86 and name HA ) 2.5 0.7 0.5 assign (resid 18 and name HA ) (resid 86 and name HB# ) 4.0 2.2 1.0 assign (resid 18 and name HA ) (resid 87 and name HN ) 3.0 1.2 1.0 assign (resid 18 and name HB ) (resid 46 and name HA ) 4.0 2.2 1.0 assign (resid 18 and name HB ) (resid 46 and name HB2 ) 4.0 2.2 1.0 assign (resid 18 and name HB ) (resid 47 and name HE# ) 5.0 3.2 1.0 assign (resid 18 and name HG1# ) (resid 46 and name HN ) 4.0 2.2 1.0 assign (resid 18 and name HG1# ) (resid 46 and name HB2 ) 4.0 2.2 1.0 assign (resid 18 and name HG1# ) (resid 46 and name HD# ) 4.0 2.2 1.0 assign (resid 18 and name HG1# ) (resid 47 and name HN ) 4.0 2.2 1.0 assign (resid 18 and name HG1# ) (resid 84 and name HD1# ) 3.0 1.2 1.0 assign (resid 18 and name HG1# ) (resid 84 and name HD2# ) 3.0 1.2 1.0 assign (resid 18 and name HG2# ) (resid 86 and name HA ) 4.0 2.2 1.0 assign (resid 18 and name HG1# ) (resid 86 and name HB# ) 3.0 1.2 1.0 assign (resid 18 and name HG2# ) (resid 86 and name HB# ) 3.0 1.2 1.0 assign (resid 18 and name HG2# ) (resid 87 and name HN ) 4.0 2.2 1.0 assign (resid 19 and name HN ) (resid 20 and name HN ) 4.0 2.2 1.0 assign (resid 19 and name HA ) (resid 20 and name HN ) 2.5 0.7 0.2 assign (resid 19 and name HB ) (resid 20 and name HN ) 4.0 2.2 1.0 assign (resid 19 and name HG1# ) (resid 20 and name HN ) 4.0 2.2 1.0 assign (resid 19 and name HD1# ) (resid 20 and name HN ) 4.0 2.2 1.0 assign (resid 19 and name HG2# ) (resid 20 and name HN ) 4.0 2.2 1.0 assign (resid 19 and name HN ) (resid 85 and name HB ) 4.0 2.2 1.0 assign (resid 19 and name HN ) (resid 86 and name HA ) 3.0 1.2 1.0 assign (resid 19 and name HA ) (resid 45 and name HA ) 3.0 1.2 0.5 assign (resid 19 and name HA ) (resid 46 and name HN ) 3.0 1.2 1.0 assign (resid 19 and name HB ) (resid 44 and name HN ) 4.0 2.2 1.0 assign (resid 19 and name HB ) (resid 58 and name HG1# ) 5.0 3.2 1.0 assign (resid 19 and name HB ) (resid 58 and name HD1# ) 5.0 3.2 1.0 assign (resid 19 and name HB ) (resid 58 and name HG2# ) 5.0 3.2 1.0 assign (resid 19 and name HG1# ) (resid 58 and name HG2# ) 4.0 2.2 1.0 assign (resid 19 and name HG1# ) (resid 94 and name HD1# ) 5.0 3.2 1.0 assign (resid 19 and name HD1# ) (resid 40 and name HD1# ) 4.0 2.2 1.0 assign (resid 19 and name HD1# ) (resid 42 and name HG# ) 4.0 2.2 1.0 assign (resid 19 and name HD1# ) (resid 58 and name HD1# ) 5.0 3.2 1.0 assign (resid 19 and name HD1# ) (resid 58 and name HB ) 4.0 2.2 1.0 assign (resid 19 and name HD1# ) (resid 58 and name HG2# ) 4.0 2.2 1.0 assign (resid 19 and name HD1# ) (resid 94 and name HD2# ) 4.0 2.2 1.0 assign (resid 19 and name HG2# ) (resid 42 and name HA ) 5.0 3.2 1.0 assign (resid 19 and name HG2# ) (resid 42 and name HG# ) 4.0 2.2 1.0 assign (resid 19 and name HG2# ) (resid 44 and name HN ) 4.0 2.2 1.0 assign (resid 19 and name HG2# ) (resid 45 and name HA ) 4.0 2.2 1.0 assign (resid 19 and name HG2# ) (resid 45 and name HB# ) 4.0 2.2 1.0 assign (resid 19 and name HG2# ) (resid 46 and name HN ) 4.0 2.2 1.0 assign (resid 20 and name HA ) (resid 21 and name HN ) 2.5 0.7 0.2 assign (resid 20 and name HA ) (resid 21 and name HB# ) 4.0 2.2 1.0 assign (resid 20 and name HB1 ) (resid 21 and name HN ) 4.0 2.2 1.0 assign (resid 20 and name HB2 ) (resid 21 and name HN ) 3.0 1.2 1.0 assign (resid 20 and name HG# ) (resid 21 and name HN ) 4.0 2.2 1.0 assign (resid 20 and name HN ) (resid 43 and name HN ) 4.0 2.2 1.0 assign (resid 20 and name HN ) (resid 44 and name HN ) 3.0 1.2 1.0 assign (resid 20 and name HN ) (resid 45 and name HA ) 3.0 1.2 1.0 assign (resid 20 and name HN ) (resid 46 and name HN ) 4.0 2.2 1.0 assign (resid 20 and name HN ) (resid 46 and name HB1 ) 5.0 3.2 1.0 assign (resid 20 and name HN ) (resid 46 and name HE# ) 4.0 2.2 1.0 assign (resid 20 and name HN ) (resid 85 and name HB ) 4.0 2.2 1.0 assign (resid 20 and name HA ) (resid 83 and name HN ) 5.0 3.2 1.0 assign (resid 20 and name HA ) (resid 84 and name HA ) 3.0 1.2 1.0 assign (resid 20 and name HA ) (resid 84 and name HD2# ) 4.0 2.2 1.0 assign (resid 20 and name HA ) (resid 85 and name HN ) 3.0 1.2 1.0 assign (resid 20 and name HB1 ) (resid 44 and name HN ) 4.0 2.2 1.0 assign (resid 20 and name HB2 ) (resid 44 and name HN ) 4.0 2.2 1.0 assign (resid 20 and name HB1 ) (resid 46 and name HE# ) 4.0 2.2 1.0 assign (resid 20 and name HB1 ) (resid 85 and name HN ) 5.0 3.2 1.0 assign (resid 20 and name HG# ) (resid 44 and name HN ) 4.0 2.2 1.0 assign (resid 20 and name HG# ) (resid 46 and name HE# ) 4.0 2.2 1.0 assign (resid 20 and name HG# ) (resid 84 and name HA ) 4.0 2.2 1.0 assign (resid 20 and name HD# ) (resid 46 and name HE# ) 4.0 2.2 1.0 assign (resid 21 and name HA ) (resid 22 and name HN ) 2.5 0.7 0.2 assign (resid 21 and name HB# ) (resid 22 and name HN ) 4.0 2.2 1.0 assign (resid 21 and name HB# ) (resid 22 and name HB1 ) 4.0 2.2 1.0 assign (resid 21 and name HN ) (resid 43 and name HN ) 4.0 2.2 1.0 assign (resid 21 and name HN ) (resid 83 and name HN ) 3.0 1.2 1.0 assign ((resid 21 and name HB# ) or (resid 108 and HD2#)) (resid 83 and name HN ) 5.0 3.2 1.0 assign (resid 21 and name HN ) (resid 84 and name HD2# ) 5.0 3.2 1.0 assign (resid 21 and name HN ) (resid 85 and name HB ) 5.0 3.2 1.0 assign (resid 21 and name HN ) (resid 85 and name HD1# ) 4.0 2.2 1.0 assign (resid 21 and name HA ) (resid 40 and name HG2# ) 5.0 3.2 1.0 assign (resid 21 and name HA ) (resid 43 and name HN ) 4.0 2.2 1.0 assign (resid 21 and name HA ) (resid 43 and name HA ) 4.0 2.2 1.0 assign (resid 21 and name HA ) (resid 44 and name HN ) 3.0 1.2 1.0 assign (resid 21 and name HB# ) (resid 40 and name HD1# ) 4.0 2.2 1.0 assign (resid 21 and name HB# ) (resid 85 and name HN ) 5.0 3.2 1.0 assign (resid 22 and name HA ) (resid 23 and name HN ) 2.5 0.7 0.2 assign (resid 22 and name HB1 ) (resid 23 and name HN ) 4.0 2.2 1.0 assign (resid 22 and name HB2 ) (resid 23 and name HN ) 4.0 2.2 1.0 assign (resid 22 and name HB1 ) (resid 23 and name HA ) 4.0 2.2 1.0 assign (resid 22 and name HG# ) (resid 23 and name HN ) 4.0 2.2 1.0 assign (resid 22 and name HB1 ) (resid 24 and name HG1# ) 4.0 2.2 1.0 assign (resid 22 and name HB2 ) (resid 24 and name HG1# ) 4.0 2.2 1.0 assign (resid 22 and name HB2 ) (resid 24 and name HG2# ) 4.0 2.2 1.0 assign (resid 22 and name HN ) (resid 43 and name HA ) 4.0 2.2 1.0 assign (resid 22 and name HB1 ) (resid 40 and name HA ) 5.0 3.2 1.0 assign (resid 22 and name HB1 ) (resid 41 and name HA ) 4.0 2.2 1.0 assign (resid 22 and name HB1 ) (resid 41 and name HB# ) 4.0 2.2 1.0 assign (resid 22 and name HB2 ) (resid 81 and name HN ) 5.0 3.2 1.0 assign (resid 22 and name HB2 ) (resid 82 and name HN ) 5.0 3.2 1.0 assign (resid 22 and name HB2 ) (resid 82 and name HA ) 4.0 2.2 1.0 assign (resid 22 and name HB2 ) (resid 82 and name HB# ) 5.0 3.2 1.0 assign (resid 22 and name HB2 ) (resid 82 and name HG# ) 5.0 3.2 1.0 assign (resid 22 and name HG# ) (resid 80 and name HA ) 4.0 2.2 1.0 assign (resid 22 and name HG# ) (resid 81 and name HN ) 4.0 2.2 1.0 assign (resid 22 and name HG# ) (resid 82 and name HN ) 4.0 2.2 1.0 assign (resid 22 and name HG# ) (resid 82 and name HG1 ) 4.0 2.2 1.0 assign (resid 22 and name HG# ) (resid 82 and name HG2 ) 4.0 2.2 1.0 assign (resid 22 and name HD# ) (resid 80 and name HA ) 4.0 2.2 1.0 assign (resid 22 and name HD1 ) (resid 80 and name HB# ) 4.0 2.2 1.0 assign (resid 22 and name HD2 ) (resid 80 and name HB# ) 4.0 2.2 1.0 assign (resid 22 and name HD# ) (resid 81 and name HN ) 4.0 2.2 1.0 assign (resid 22 and name HD# ) (resid 82 and name HG# ) 4.0 2.2 1.0 assign (resid 22 and name HD# ) (resid 82 and name HA ) 4.0 2.2 1.0 assign (resid 22 and name HD# ) (resid 82 and name HN ) 4.0 2.2 1.0 assign (resid 22 and name HE# ) (resid 80 and name HB# ) 4.0 2.2 1.0 assign (resid 22 and name HE1 ) (resid 82 and name HA ) 4.0 2.2 1.0 assign (resid 22 and name HE2 ) (resid 82 and name HA ) 4.0 2.2 1.0 assign (resid 22 and name HE# ) (resid 82 and name HG1 ) 4.0 2.2 1.0 assign (resid 22 and name HE# ) (resid 82 and name HG2 ) 4.0 2.2 1.0 assign (resid 22 and name HE# ) (resid 43 and name HG2# ) 4.0 2.2 1.0 assign (resid 22 and name HE# ) (resid 81 and name HN ) 4.0 2.2 1.0 assign (resid 22 and name HE# ) (resid 82 and name HN ) 5.0 3.2 1.0 assign (resid 23 and name HA ) (resid 24 and name HN ) 2.5 0.7 0.2 assign (resid 23 and name HA ) (resid 24 and name HB ) 4.0 2.2 1.0 assign (resid 23 and name HA ) (resid 24 and name HG2# ) 4.0 2.2 1.0 assign (resid 23 and name HB# ) (resid 24 and name HN ) 4.0 2.2 1.0 assign (resid 23 and name HD# ) (resid 24 and name HN ) 4.0 2.2 1.0 assign (resid 23 and name HA ) (resid 40 and name HN ) 4.0 2.2 1.0 assign (resid 23 and name HA ) (resid 40 and name HG2# ) 4.0 2.2 1.0 assign (resid 23 and name HA ) (resid 41 and name HN ) 4.0 2.2 1.0 assign (resid 23 and name HB# ) (resid 38 and name HD# ) 4.0 2.2 1.0 assign (resid 23 and name HA ) (resid 38 and name HB# ) 4.0 2.2 1.0 assign (resid 23 and name HB# ) (resid 83 and name HD# ) 4.0 2.2 1.0 assign (resid 23 and name HD# ) (resid 83 and name HD# ) 4.0 2.2 1.0 assign (resid 23 and name HD# ) (resid 38 and name HD# ) 4.0 2.2 1.0 assign (resid 23 and name HD# ) (resid 85 and name HG1# ) 5.0 3.2 1.0 assign (resid 23 and name HE# ) (resid 61 and name HG1# ) 4.0 2.2 1.0 assign (resid 23 and name HE# ) (resid 61 and name HB ) 5.0 3.2 1.0 assign (resid 23 and name HZ ) (resid 61 and name HG2# ) 5.0 3.2 1.0 assign (resid 23 and name HE# ) (resid 72 and name HE# ) 4.0 2.2 1.0 assign (resid 23 and name HE# ) (resid 85 and name HD1# ) 4.0 2.2 1.0 assign (resid 23 and name HZ ) (resid 74 and name HB# ) 4.0 2.2 1.0 assign (resid 23 and name HZ ) (resid 85 and name HD1# ) 4.0 2.2 1.0 assign (resid 24 and name HN ) (resid 25 and name HN ) 3.0 1.2 1.0 assign (resid 24 and name HA ) (resid 25 and name HN ) 3.0 1.2 1.0 assign (resid 24 and name HB ) (resid 25 and name HN ) 4.0 2.2 1.0 assign (resid 24 and name HG1# ) (resid 25 and name HN ) 4.0 2.2 1.0 assign (resid 24 and name HG2# ) (resid 25 and name HN ) 4.0 2.2 1.0 assign (resid 24 and name HN ) (resid 40 and name HA ) 4.0 2.2 1.0 assign (resid 24 and name HN ) (resid 40 and name HB ) 4.0 2.2 1.0 assign (resid 24 and name HN ) (resid 40 and name HG2# ) 4.0 2.2 1.0 assign (resid 24 and name HN ) (resid 40 and name HG1# ) 5.0 3.2 1.0 assign (resid 24 and name HN ) (resid 41 and name HN ) 4.0 2.2 1.0 assign (resid 24 and name HB ) (resid 41 and name HN ) 4.0 2.2 1.0 assign (resid 24 and name HB ) (resid 41 and name HA ) 4.0 2.2 1.0 assign (resid 24 and name HG1# ) (resid 41 and name HA ) 5.0 3.2 1.0 assign (resid 24 and name HG2# ) (resid 39 and name HB1 ) 4.0 2.2 1.0 assign (resid 24 and name HG2# ) (resid 39 and name HB2 ) 4.0 2.2 1.0 assign (resid 24 and name HG2# ) (resid 40 and name HN ) 4.0 2.2 1.0 assign (resid 24 and name HG2# ) (resid 40 and name HA ) 4.0 2.2 1.0 assign (resid 24 and name HG2# ) (resid 40 and name HG2# ) 4.0 2.2 1.0 assign (resid 24 and name HG2# ) (resid 41 and name HN ) 4.0 2.2 1.0 assign (resid 24 and name HG2# ) (resid 41 and name HG# ) 4.0 2.2 1.0 assign (resid 24 and name HG2# ) (resid 41 and name HB1 ) 4.0 2.2 1.0 assign (resid 24 and name HG2# ) (resid 41 and name HB2 ) 4.0 2.2 1.0 assign (resid 25 and name HN ) (resid 26 and name HN ) 4.0 2.2 1.0 assign (resid 25 and name HA1 ) (resid 26 and name HN ) 2.5 0.7 0.2 assign (resid 25 and name HA2 ) (resid 26 and name HN ) 2.5 0.7 0.2 assign (resid 25 and name HN ) (resid 38 and name HB# ) 5.0 3.2 1.0 assign (resid 25 and name HN ) (resid 39 and name HN ) 3.0 1.2 1.0 assign (resid 25 and name HN ) (resid 39 and name HB1 ) 4.0 2.2 1.0 assign (resid 25 and name HN ) (resid 39 and name HB2 ) 4.0 2.2 1.0 assign (resid 25 and name HN ) (resid 40 and name HA ) 3.0 1.2 1.0 assign (resid 25 and name HN ) (resid 40 and name HG2# ) 5.0 3.2 1.0 assign (resid 25 and name HA1 ) (resid 39 and name HN ) 4.0 2.2 1.0 assign (resid 25 and name HA2 ) (resid 39 and name HN ) 4.0 2.2 1.0 assign (resid 26 and name HN ) (resid 27 and name HD# ) 4.0 2.2 1.0 assign (resid 26 and name HA ) (resid 27 and name HD1 ) 2.5 0.7 0.2 assign (resid 26 and name HA ) (resid 27 and name HD2 ) 2.5 0.7 0.2 assign (resid 26 and name HB ) (resid 27 and name HD1 ) 4.0 2.2 1.0 assign (resid 26 and name HB ) (resid 27 and name HD2 ) 4.0 2.2 1.0 assign (resid 26 and name HG2# ) (resid 27 and name HB# ) 4.0 2.2 1.0 assign (resid 26 and name HG2# ) (resid 27 and name HD1 ) 4.0 2.2 1.0 assign (resid 26 and name HG2# ) (resid 27 and name HD2 ) 4.0 2.2 1.0 assign (resid 26 and name HA ) (resid 38 and name HE# ) 4.0 2.2 1.0 assign (resid 26 and name HA ) (resid 39 and name HN ) 5.0 3.2 1.0 assign (resid 27 and name HA ) (resid 28 and name HN ) 2.5 0.7 0.2 assign (resid 27 and name HA ) (resid 28 and name HB# ) 4.0 2.2 1.0 assign (resid 27 and name HA ) (resid 28 and name HG# ) 4.0 2.2 1.0 assign (resid 27 and name HB1 ) (resid 28 and name HN ) 4.0 2.2 1.0 assign (resid 27 and name HB2 ) (resid 28 and name HN ) 4.0 2.2 1.0 assign (resid 27 and name HA ) (resid 37 and name HN ) 4.0 2.2 1.0 assign (resid 27 and name HB# ) (resid 36 and name HB# ) 4.0 2.2 1.0 assign (resid 27 and name HB# ) (resid 36 and name HG# ) 4.0 2.2 1.0 assign (resid 27 and name HG1 ) (resid 38 and name HE# ) 4.0 2.2 1.0 assign (resid 27 and name HG2 ) (resid 38 and name HE# ) 4.0 2.2 1.0 assign (resid 28 and name HN ) (resid 29 and name HN ) 4.0 2.2 1.0 assign (resid 28 and name HA ) (resid 29 and name HN ) 2.5 0.7 0.2 assign (resid 28 and name HA ) (resid 29 and name HB ) 4.0 2.2 1.0 assign (resid 28 and name HA ) (resid 29 and name HG2# ) 4.0 2.2 1.0 assign (resid 28 and name HB1 ) (resid 29 and name HN ) 4.0 2.2 1.0 assign (resid 28 and name HB2 ) (resid 29 and name HN ) 4.0 2.2 1.0 assign (resid 28 and name HB# ) (resid 29 and name HA ) 4.0 2.2 1.0 assign (resid 28 and name HB# ) (resid 29 and name HG2# ) 5.0 3.2 1.0 assign (resid 28 and name HB# ) (resid 37 and name HN ) 4.0 2.2 1.0 assign (resid 28 and name HG# ) (resid 29 and name HN ) 4.0 2.2 1.0 assign (resid 28 and name HG# ) (resid 29 and name HB ) 5.0 3.2 1.0 assign (resid 28 and name HG# ) (resid 29 and name HG2# ) 5.0 3.2 1.0 assign (resid 28 and name HG# ) (resid 29 and name HG2# ) 5.0 3.2 1.0 assign (resid 28 and name HB# ) (resid 30 and name HN ) 4.0 2.2 1.0 assign (resid 28 and name HN ) (resid 36 and name HB# ) 4.0 2.2 1.0 assign (resid 28 and name HN ) (resid 36 and name HG# ) 4.0 2.2 1.0 assign (resid 28 and name HN ) (resid 37 and name HN ) 4.0 2.2 1.0 assign (resid 28 and name HN ) (resid 37 and name HA ) 4.0 2.2 1.0 assign (resid 28 and name HN ) (resid 37 and name HB# ) 4.0 2.2 1.0 assign (resid 28 and name HN ) (resid 37 and name HG# ) 4.0 2.2 1.0 assign (resid 28 and name HN ) (resid 38 and name HN ) 5.0 3.2 1.0 assign (resid 28 and name HA ) (resid 36 and name HB# ) 4.0 2.2 1.0 assign (resid 28 and name HA ) (resid 37 and name HN ) 4.0 2.2 1.0 assign (resid 28 and name HB# ) (resid 37 and name HB# ) 5.0 3.2 1.0 assign (resid 28 and name HB# ) (resid 37 and name HG# ) 4.0 2.2 1.0 assign (resid 29 and name HN ) (resid 30 and name HN ) 4.0 2.2 1.0 assign (resid 29 and name HA ) (resid 30 and name HN ) 2.5 0.7 0.2 assign (resid 29 and name HB ) (resid 30 and name HN ) 4.0 2.2 1.0 assign (resid 29 and name HG1# ) (resid 30 and name HN ) 4.0 2.2 1.0 assign (resid 29 and name HG2# ) (resid 30 and name HN ) 4.0 2.2 1.0 assign (resid 29 and name HB ) (resid 33 and name HG2# ) 4.0 2.2 1.0 assign (resid 29 and name HG1# ) (resid 31 and name HN ) 4.0 2.2 1.0 assign (resid 29 and name HG1# ) (resid 31 and name HA ) 5.0 3.2 1.0 assign (resid 29 and name HG1# ) (resid 31 and name HE2# ) 4.0 2.2 1.0 assign (resid 29 and name HG1# ) (resid 65 and name HA ) 5.0 3.2 1.0 assign (resid 29 and name HG2# ) (resid 31 and name HE2# ) 4.0 2.2 1.0 assign (resid 29 and name HG2# ) (resid 33 and name HG2# ) 4.0 2.2 1.0 assign (resid 29 and name HN ) (resid 36 and name HB# ) 4.0 2.2 1.0 assign (resid 29 and name HN ) (resid 36 and name HG# ) 4.0 2.2 1.0 assign (resid 29 and name HA ) (resid 36 and name HA ) 4.0 2.2 1.0 assign (resid 29 and name HA ) (resid 36 and name HB1 ) 5.0 3.2 1.0 assign (resid 29 and name HA ) (resid 36 and name HB2 ) 5.0 3.2 1.0 assign (resid 29 and name HA ) (resid 36 and name HG# ) 4.0 2.2 1.0 assign (resid 29 and name HA ) (resid 37 and name HN ) 4.0 2.2 1.0 assign (resid 29 and name HG1# ) (resid 35 and name HN ) 5.0 3.2 1.0 assign (resid 29 and name HG1# ) (resid 36 and name HA ) 5.0 3.2 1.0 assign (resid 29 and name HG1# ) (resid 36 and name HG# ) 5.0 3.2 1.0 assign (resid 29 and name HG1# ) (resid 65 and name HB# ) 4.0 2.2 1.0 assign (resid 29 and name HG2# ) (resid 36 and name HG# ) 4.0 2.2 1.0 assign (resid 29 and name HG2# ) (resid 36 and name HA ) 4.0 2.2 1.0 assign (resid 30 and name HA ) (resid 31 and name HN ) 2.5 0.7 0.5 assign (resid 30 and name HB1 ) (resid 31 and name HN ) 4.0 2.2 1.0 assign (resid 30 and name HB2 ) (resid 31 and name HN ) 4.0 2.2 1.0 assign (resid 30 and name HB# ) (resid 31 and name HB2 ) 4.0 2.2 1.0 assign (resid 30 and name HB# ) (resid 31 and name HG# ) 4.0 2.2 1.0 assign (resid 30 and name HN ) (resid 33 and name HG2# ) 4.0 2.2 1.0 assign (resid 30 and name HB# ) (resid 32 and name HN ) 4.0 2.2 1.0 assign (resid 30 and name HB# ) (resid 33 and name HN ) 4.0 2.2 1.0 assign (resid 30 and name HB1 ) (resid 33 and name HA ) 4.0 2.2 1.0 assign (resid 30 and name HB2 ) (resid 33 and name HA ) 4.0 2.2 1.0 assign (resid 30 and name HB# ) (resid 33 and name HB ) 4.0 2.2 1.0 assign (resid 30 and name HD2# ) (resid 33 and name HN ) 4.0 2.2 1.0 assign (resid 30 and name HD2# ) (resid 33 and name HG2# ) 4.0 2.2 1.0 assign (resid 30 and name HD2# ) (resid 34 and name HN ) 4.0 2.2 1.0 assign (resid 30 and name HN ) (resid 35 and name HN ) 5.0 3.2 1.0 assign (resid 30 and name HN ) (resid 36 and name HA ) 4.0 2.2 1.0 assign (resid 30 and name HN ) (resid 36 and name HB# ) 4.0 2.2 1.0 assign (resid 30 and name HN ) (resid 36 and name HG# ) 4.0 2.2 1.0 assign (resid 30 and name HB1 ) (resid 35 and name HN ) 4.0 2.2 1.0 assign (resid 30 and name HB2 ) (resid 35 and name HN ) 5.0 3.2 1.0 assign (resid 30 and name HB# ) (resid 36 and name HB# ) 5.0 3.2 1.0 assign (resid 31 and name HN ) (resid 32 and name HN ) 3.0 1.2 1.0 assign (resid 31 and name HA ) (resid 32 and name HN ) 3.0 1.2 1.0 assign (resid 31 and name HA ) (resid 32 and name HG2# ) 5.0 3.2 1.0 assign (resid 31 and name HB1 ) (resid 32 and name HN ) 4.0 2.2 1.0 assign (resid 31 and name HB2 ) (resid 32 and name HN ) 4.0 2.2 1.0 assign (resid 31 and name HB1 ) (resid 32 and name HA ) 4.0 2.2 1.0 assign (resid 31 and name HG# ) (resid 32 and name HN ) 4.0 2.2 1.0 assign (resid 31 and name HG# ) (resid 32 and name HB ) 4.0 2.2 1.0 assign (resid 31 and name HG# ) (resid 32 and name HG2# ) 5.0 3.2 1.0 assign (resid 31 and name HE2# ) (resid 32 and name HN ) 4.0 2.2 1.0 assign (resid 31 and name HN ) (resid 33 and name HN ) 5.0 3.2 1.0 assign (resid 31 and name HN ) (resid 34 and name HN ) 5.0 3.2 1.0 assign (resid 31 and name HA ) (resid 33 and name HN ) 4.0 2.2 1.0 assign (resid 31 and name HA ) (resid 33 and name HG2# ) 5.0 3.2 1.0 assign (resid 31 and name HA ) (resid 34 and name HN ) 4.0 2.2 1.0 assign (resid 31 and name HG# ) (resid 33 and name HG2# ) 5.0 3.2 1.0 assign (resid 32 and name HN ) (resid 33 and name HN 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(resid 34 and name HD2# ) 4.0 2.2 1.0 assign (resid 33 and name HN ) (resid 35 and name HN ) 4.0 2.2 1.0 assign (resid 33 and name HA ) (resid 35 and name HN ) 4.0 2.2 1.0 assign (resid 33 and name HA ) (resid 35 and name HD# ) 4.0 2.2 1.0 assign (resid 33 and name HB ) (resid 35 and name HN ) 4.0 2.2 1.0 assign (resid 33 and name HB ) (resid 35 and name HD# ) 4.0 2.2 1.0 assign (resid 33 and name HB ) (resid 35 and name HB1 ) 5.0 3.2 1.0 assign (resid 33 and name HB ) (resid 35 and name HB2 ) 5.0 3.2 1.0 assign (resid 33 and name HB ) (resid 35 and name HE# ) 4.0 2.2 1.0 assign (resid 33 and name HG2# ) (resid 35 and name HN ) 4.0 2.2 1.0 assign (resid 33 and name HG2# ) (resid 35 and name HE# ) 4.0 2.2 1.0 assign (resid 34 and name HA ) (resid 34 and name HN ) 2.2 0.4 0.3 assign (resid 34 and name HN ) (resid 35 and name HN ) 2.5 0.7 0.5 assign (resid 34 and name HA ) (resid 35 and name HN ) 3.0 1.2 1.0 assign (resid 34 and name HB1 ) (resid 35 and name HN ) 4.0 2.2 1.0 assign (resid 34 and name HB2 ) (resid 35 and name HN ) 4.0 2.2 1.0 assign (resid 34 and name HB1 ) (resid 35 and name HE# ) 4.0 2.2 1.0 assign (resid 34 and name HB2 ) (resid 35 and name HE# ) 4.0 2.2 1.0 assign (resid 34 and name HG ) (resid 35 and name HN ) 4.0 2.2 1.0 assign (resid 34 and name HD1# ) (resid 35 and name HN ) 4.0 2.2 1.0 assign (resid 34 and name HD2# ) (resid 35 and name HN ) 4.0 2.2 1.0 assign (resid 34 and name HA ) (resid 65 and name HN ) 4.0 2.2 1.0 assign (resid 34 and name HA ) (resid 65 and name HA ) 4.0 2.2 1.0 assign (resid 34 and name HA ) (resid 65 and name HB# ) 4.0 2.2 1.0 assign (resid 34 and name HB1 ) (resid 65 and name HB# ) 4.0 2.2 1.0 assign (resid 34 and name HB2 ) (resid 65 and name HB# ) 4.0 2.2 1.0 assign (resid 34 and name HG ) (resid 64 and name HB# ) 5.0 3.2 1.0 assign (resid 34 and name HD2# ) (resid 64 and name HB# ) 5.0 3.2 1.0 assign (resid 34 and name HD2# ) (resid 65 and name HA ) 4.0 2.2 1.0 assign (resid 34 and name HD2# ) (resid 65 and name HB# 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65 and name HN ) 4.0 2.2 1.0 assign (resid 35 and name HD# ) (resid 62 and name HB2 ) 4.0 2.2 1.0 assign (resid 35 and name HD# ) (resid 63 and name HN ) 4.0 2.2 1.0 assign (resid 35 and name HD# ) (resid 64 and name HA ) 4.0 2.2 1.0 assign (resid 35 and name HD# ) (resid 65 and name HN ) 5.0 3.2 1.0 assign (resid 35 and name HE# ) (resid 64 and name HA ) 4.0 2.2 1.0 assign (resid 36 and name HA ) (resid 37 and name HN ) 2.5 0.7 0.2 assign (resid 36 and name HB# ) (resid 37 and name HN ) 4.0 2.2 1.0 assign (resid 36 and name HB# ) (resid 37 and name HG# ) 4.0 2.2 1.0 assign (resid 36 and name HG# ) (resid 37 and name HN ) 4.0 2.2 1.0 assign (resid 36 and name HB# ) (resid 38 and name HE# ) 4.0 2.2 1.0 assign (resid 36 and name HB# ) (resid 63 and name HG2# ) 4.0 2.2 1.0 assign (resid 36 and name HB# ) (resid 63 and name HB ) 5.0 3.2 1.0 assign (resid 36 and name HB# ) (resid 63 and name HA ) 5.0 3.2 1.0 assign (resid 36 and name HB# ) (resid 65 and name HA ) 4.0 2.2 1.0 assign (resid 36 and name HB1 ) (resid 65 and name HB# ) 4.0 2.2 1.0 assign (resid 36 and name HB2 ) (resid 65 and name HB# ) 4.0 2.2 1.0 assign (resid 36 and name HN ) (resid 63 and name HN ) 3.0 1.2 1.0 assign (resid 36 and name HN ) (resid 63 and name HA ) 5.0 3.2 1.0 assign (resid 36 and name HN ) (resid 64 and name HA ) 3.0 1.2 1.0 assign (resid 36 and name HN ) (resid 65 and name HN ) 4.0 2.2 1.0 assign (resid 36 and name HN ) (resid 65 and name HB# ) 4.0 2.2 1.0 assign (resid 36 and name HB# ) (resid 63 and name HN ) 4.0 2.2 1.0 assign (resid 36 and name HB# ) (resid 65 and name HN ) 4.0 2.2 1.0 assign (resid 36 and name HB# ) (resid 65 and name HA ) 4.0 2.2 1.0 assign (resid 36 and name HB# ) (resid 65 and name HB# ) 4.0 2.2 1.0 assign (resid 36 and name HG# ) (resid 64 and name HA ) 4.0 2.2 1.0 assign (resid 37 and name HA ) (resid 38 and name HN ) 2.5 0.7 0.2 assign (resid 37 and name HB# ) (resid 38 and name HN ) 4.0 2.2 1.0 assign (resid 37 and name HG# ) (resid 38 and name HN ) 4.0 2.2 1.0 assign (resid 37 and name HD# ) (resid 38 and name HN ) 4.0 2.2 1.0 assign (resid 37 and name HA ) (resid 62 and name HE# ) 4.0 2.2 1.0 assign (resid 37 and name HA ) (resid 63 and name HN ) 3.0 1.2 1.0 assign (resid 37 and name HA ) (resid 63 and name HG2# ) 4.0 2.2 1.0 assign (resid 37 and name HB# ) (resid 63 and name HN ) 5.0 3.2 1.0 assign (resid 37 and name HG# ) (resid 62 and name HD# ) 4.0 2.2 1.0 assign (resid 37 and name HG# ) (resid 62 and name HE# ) 4.0 2.2 1.0 assign (resid 37 and name HG# ) (resid 60 and name HB1 ) 4.0 2.2 1.0 assign (resid 37 and name HG# ) (resid 60 and name HD# ) 4.0 2.2 1.0 assign (resid 37 and name HD# ) (resid 60 and name HB# ) 4.0 2.2 1.0 assign (resid 37 and name HD1 ) (resid 62 and name HE# ) 4.0 2.2 1.0 assign (resid 37 and name HD2 ) (resid 62 and name HE# ) 4.0 2.2 1.0 assign (resid 39 and name HA ) (resid 40 and name HN ) 2.5 0.7 0.2 assign (resid 39 and name HB# ) (resid 40 and name HN ) 4.0 2.2 1.0 assign (resid 39 and name HG# ) (resid 40 and name HN ) 4.0 2.2 1.0 assign (resid 39 and name HN ) (resid 60 and name HD# ) 4.0 2.2 1.0 assign (resid 39 and name HN ) (resid 60 and name HE# ) 4.0 2.2 1.0 assign (resid 39 and name HA ) (resid 60 and name HA ) 2.5 0.7 0.5 assign (resid 39 and name HA ) (resid 60 and name HD# ) 4.0 2.2 1.0 assign (resid 39 and name HA ) (resid 61 and name HN ) 3.0 1.2 1.0 assign (resid 39 and name HB# ) (resid 60 and name HE# ) 4.0 2.2 1.0 assign (resid 39 and name HB# ) (resid 60 and name HA ) 4.0 2.2 1.0 assign (resid 40 and name HN ) (resid 41 and name HN ) 4.0 2.2 1.0 assign (resid 40 and name HA ) (resid 41 and name HN ) 2.5 0.7 0.2 assign (resid 40 and name HB ) (resid 41 and name HN ) 4.0 2.2 1.0 assign (resid 40 and name HG1# ) (resid 41 and name HN ) 4.0 2.2 1.0 assign (resid 40 and name HD1# ) (resid 41 and name HN ) 4.0 2.2 1.0 assign (resid 40 and name HG2# ) (resid 41 and name HN ) 4.0 2.2 1.0 assign (resid 40 and name HA ) (resid 42 and name HN ) 4.0 2.2 1.0 assign (resid 40 and name HN ) (resid 59 and name HA ) 4.0 2.2 1.0 assign (resid 40 and name HN ) (resid 60 and name HN ) 4.0 2.2 1.0 assign (resid 40 and name HN ) (resid 60 and name HA ) 3.0 1.2 1.0 assign (resid 40 and name HN ) (resid 60 and name HD# ) 4.0 2.2 1.0 assign (resid 40 and name HN ) (resid 60 and name HE# ) 4.0 2.2 1.0 assign (resid 40 and name HB ) (resid 59 and name HA ) 4.0 2.2 1.0 assign (resid 40 and name HG1# ) (resid 59 and name HA ) 4.0 2.2 1.0 assign (resid 40 and name HG1# ) (resid 60 and name HA ) 4.0 2.2 1.0 assign (resid 40 and name HG1# ) (resid 60 and name HN ) 4.0 2.2 1.0 assign (resid 40 and name HG1# ) (resid 61 and name HN ) 4.0 2.2 1.0 assign (resid 40 and name HD1# ) (resid 58 and name HG2# ) 4.0 2.2 1.0 assign (resid 40 and name HD1# ) (resid 59 and name HA ) 4.0 2.2 1.0 assign (resid 40 and name HD1# ) (resid 60 and name HN ) 4.0 2.2 1.0 assign (resid 40 and name HD1# ) (resid 60 and name HA ) 4.0 2.2 1.0 assign (resid 40 and name HD1# ) (resid 61 and name HN ) 4.0 2.2 1.0 assign (resid 40 and name HD1# ) (resid 61 and name HB ) 4.0 2.2 1.0 assign (resid 40 and name HD1# ) (resid 61 and name HG1# ) 4.0 2.2 1.0 assign (resid 40 and name HD1# ) (resid 61 and name HG2# ) 4.0 2.2 1.0 assign (resid 40 and name HD1# ) (resid 94 and name HD2# ) 4.0 2.2 1.0 assign (resid 40 and name HG2# ) (resid 61 and name HG1# ) 4.0 2.2 1.0 assign (resid 40 and name HG2# ) (resid 61 and name HG2# ) 4.0 2.2 1.0 assign (resid 40 and name HG2# ) (resid 61 and name HB ) 4.0 2.2 1.0 assign (resid 40 and name HG2# ) (resid 85 and name HD1# ) 4.0 2.2 1.0 assign (resid 41 and name HN ) (resid 42 and name HN ) 4.0 2.2 1.0 assign (resid 41 and name HA ) (resid 42 and name HN ) 2.5 0.7 0.2 assign (resid 41 and name HA ) (resid 42 and name HB2 ) 4.0 2.2 1.0 assign (resid 41 and name HB# ) (resid 42 and name HN ) 4.0 2.2 1.0 assign (resid 41 and name HG# ) (resid 42 and name HN ) 4.0 2.2 1.0 assign (resid 41 and name HE# ) (resid 42 and name HB1 ) 5.0 3.2 1.0 assign (resid 41 and name HB# ) (resid 43 and name HN ) 5.0 3.2 1.0 assign (resid 42 and name HA ) (resid 43 and name HN ) 3.0 1.2 1.0 assign (resid 42 and name HB2 ) (resid 43 and name HN ) 4.0 2.2 1.0 assign (resid 42 and name HG# ) (resid 43 and name HN ) 4.0 2.2 1.0 assign (resid 42 and name HA ) (resid 44 and name HN ) 4.0 2.2 1.0 assign (resid 42 and name HG# ) (resid 44 and name HN ) 4.0 2.2 1.0 assign (resid 42 and name HB1 ) (resid 59 and name HA ) 5.0 3.2 1.0 assign (resid 42 and name HB2 ) (resid 59 and name HA ) 5.0 3.2 1.0 assign (resid 43 and name HN ) (resid 44 and name HN ) 4.0 2.2 1.0 assign (resid 43 and name HA ) (resid 44 and name HN ) 3.0 1.2 1.0 assign (resid 43 and name HB ) (resid 44 and name HN ) 4.0 2.2 1.0 assign (resid 43 and name HG2# ) (resid 44 and name HN ) 4.0 2.2 1.0 assign (resid 43 and name HG2# ) (resid 82 and name HG# ) 4.0 2.2 1.0 assign (resid 44 and name HN ) (resid 45 and name HN ) 4.0 2.2 1.0 assign (resid 44 and name HA ) (resid 45 and name HN ) 2.5 0.7 0.2 assign (resid 44 and name HB# ) (resid 45 and name HN ) 4.0 2.2 1.0 assign (resid 44 and name HG# ) (resid 45 and name HN ) 4.0 2.2 1.0 assign (resid 44 and name HD# ) (resid 45 and name HN ) 4.0 2.2 1.0 assign ((resid 44 and name HG# ) or (resid 47 and name HB#)) (resid 46 and name HN ) 4.0 2.2 1.0 assign (resid 45 and name HA ) (resid 46 and name HN ) 2.5 0.7 0.2 assign (resid 45 and name HB# ) (resid 46 and name HN ) 4.0 2.2 1.0 assign (resid 45 and name HG# ) (resid 46 and name HN ) 4.0 2.2 1.0 assign (resid 45 and name HA ) (resid 47 and name HN ) 4.0 2.2 1.0 assign (resid 45 and name HB# ) (resid 47 and name HN ) 4.0 2.2 1.0 assign (resid 45 and name HB# ) (resid 48 and name HN ) 4.0 2.2 1.0 assign (resid 45 and name HB# ) (resid 49 and name HA ) 5.0 3.2 1.0 assign (resid 45 and name HB# ) (resid 49 and name HD# ) 4.0 2.2 1.0 assign (resid 45 and name HG# ) (resid 47 and name HN ) 4.0 2.2 1.0 assign (resid 45 and name HG# ) (resid 47 and name HB# ) 5.0 3.2 1.0 assign (resid 45 and name HG# ) (resid 49 and name HD# ) 4.0 2.2 1.0 assign (resid 46 and name HN ) (resid 47 and name HN ) 3.0 1.2 1.0 assign (resid 46 and name HA ) (resid 47 and name HN ) 4.0 2.2 1.0 assign (resid 46 and name HB1 ) (resid 47 and name HN ) 4.0 2.2 1.0 assign (resid 46 and name HB2 ) (resid 47 and name HN ) 4.0 2.2 1.0 assign (resid 46 and name HB1 ) (resid 47 and name HB# ) 4.0 2.2 1.0 assign (resid 46 and name HD# ) (resid 47 and name HN ) 4.0 2.2 1.0 assign (resid 46 and name HD# ) (resid 84 and name HD1# ) 5.0 3.2 1.0 assign (resid 46 and name HD# ) (resid 84 and name HD2# ) 4.0 2.2 1.0 assign (resid 46 and name HD# ) (resid 105 and name HH2 ) 4.0 2.2 1.0 assign (resid 46 and name HD# ) (resid 105 and name HZ2 ) 4.0 2.2 1.0 assign (resid 46 and name HD# ) (resid 116 and name HB# ) 4.0 2.2 1.0 assign (resid 46 and name HD# ) (resid 117 and name HN ) 4.0 2.2 1.0 assign (resid 46 and name HD# ) (resid 117 and name HA ) 4.0 2.2 1.0 assign (resid 46 and name HD# ) (resid 117 and name HB ) 4.0 2.2 1.0 assign (resid 46 and name HD# ) (resid 117 and name HG2# ) 4.0 2.2 1.0 assign (resid 46 and name HE# ) (resid 84 and name HD2# ) 4.0 2.2 1.0 assign (resid 46 and name HE# ) (resid 105 and name HH2 ) 4.0 2.2 1.0 assign (resid 46 and name HE# ) (resid 105 and name HZ3 ) 4.0 2.2 1.0 assign (resid 46 and name HE# ) (resid 117 and name HN ) 4.0 2.2 1.0 assign (resid 46 and name HE# ) (resid 117 and name HA ) 4.0 2.2 1.0 assign (resid 46 and name HE# ) (resid 117 and name HG2# ) 4.0 2.2 1.0 assign (resid 47 and name HN ) (resid 48 and name HN ) 4.0 2.2 1.0 assign (resid 47 and name HA ) (resid 48 and name HN ) 3.0 1.2 1.0 assign (resid 47 and name HA ) (resid 48 and name HA# ) 4.0 2.2 1.0 assign (resid 47 and name HB# ) (resid 48 and name HN ) 4.0 2.2 1.0 assign (resid 47 and name HB# ) (resid 48 and name HA# ) 4.0 2.2 1.0 assign (resid 47 and name HG1 ) (resid 48 and name HN ) 4.0 2.2 1.0 assign (resid 47 and name HG2 ) (resid 48 and name HN ) 4.0 2.2 1.0 assign (resid 47 and name HA ) (resid 49 and name HN ) 4.0 2.2 1.0 assign (resid 47 and name HB# ) (resid 49 and name HN ) 5.0 3.2 1.0 assign (resid 47 and name HG# ) (resid 49 and name HN ) 5.0 3.2 1.0 assign (resid 47 and name HG# ) (resid 49 and name HD# ) 5.0 3.2 1.0 assign (resid 48 and name HN ) (resid 49 and name HN ) 3.0 1.2 1.0 assign (resid 48 and name HA1 ) (resid 49 and name HN ) 4.0 2.2 1.0 assign (resid 48 and name HA2 ) (resid 49 and name HN ) 4.0 2.2 1.0 assign (resid 48 and name HA# ) (resid 49 and name HA ) 4.0 2.2 1.0 assign (resid 48 and name HA# ) (resid 49 and name HD# ) 4.0 2.2 1.0 assign (resid 48 and name HN ) (resid 50 and name HN ) 4.0 2.2 1.0 assign (resid 48 and name HA# ) (resid 50 and name HN ) 4.0 2.2 1.0 assign (resid 48 and name HA# ) (resid 51 and name HN ) 4.0 2.2 1.0 assign (resid 48 and name HA# ) (resid 51 and name HA ) 4.0 2.2 1.0 assign (resid 48 and name HA# ) (resid 51 and name HB# ) 4.0 2.2 1.0 assign (resid 48 and name HA# ) (resid 52 and name HN ) 5.0 3.2 1.0 assign (resid 48 and name HB# ) (resid 54 and name HN ) 5.0 3.2 1.0 assign (resid 49 and name HN ) (resid 50 and name HN ) 4.0 2.2 1.0 assign (resid 49 and name HA ) (resid 50 and name HN ) 3.0 1.2 1.0 assign (resid 49 and name HA ) (resid 50 and name HG# ) 5.0 3.2 1.0 assign (resid 49 and name HB1 ) (resid 50 and name HN ) 4.0 2.2 1.0 assign (resid 49 and name HB2 ) (resid 50 and name HN ) 3.0 1.2 1.0 assign (resid 49 and name HB2 ) (resid 50 and name HG# ) 5.0 3.2 1.0 assign (resid 49 and name HD# ) (resid 50 and name HN ) 4.0 2.2 1.0 assign (resid 49 and name HN ) (resid 51 and name HN ) 5.0 3.2 1.0 assign (resid 49 and name HN ) (resid 52 and name HN ) 4.0 2.2 1.0 assign (resid 49 and name HA ) (resid 51 and name HN ) 4.0 2.2 1.0 assign (resid 49 and name HA ) (resid 52 and name HN ) 4.0 2.2 1.0 assign (resid 49 and name HA ) (resid 52 and name HB# ) 5.0 3.2 1.0 assign (resid 49 and name HA ) (resid 52 and name HG ) 5.0 3.2 1.0 assign (resid 49 and name HB# ) (resid 52 and name HA ) 5.0 3.2 1.0 assign (resid 49 and name HB2 ) (resid 52 and name HD1# ) 5.0 3.2 1.0 assign (resid 50 and name HN ) (resid 51 and name HN ) 3.0 1.2 1.0 assign (resid 50 and name HA ) (resid 51 and name HN ) 3.0 1.2 1.0 assign (resid 50 and name HA ) (resid 51 and name HB# ) 4.0 2.2 1.0 assign (resid 50 and name HB1 ) (resid 51 and name HN ) 4.0 2.2 1.0 assign (resid 50 and name HB2 ) (resid 51 and name HN ) 4.0 2.2 1.0 assign (resid 50 and name HB# ) (resid 51 and name HA ) 4.0 2.2 1.0 assign (resid 50 and name HB# ) (resid 51 and name HB# ) 4.0 2.2 1.0 assign (resid 50 and name HG# ) (resid 51 and name HN ) 4.0 2.2 1.0 assign (resid 50 and name HG# ) (resid 51 and name HA ) 4.0 2.2 1.0 assign (resid 50 and name HB# ) (resid 52 and name HN ) 5.0 3.2 1.0 assign (resid 51 and name HA ) (resid 52 and name HN ) 3.0 1.2 1.0 assign (resid 51 and name HN ) (resid 52 and name HN ) 3.0 1.2 1.0 assign (resid 51 and name HB# ) (resid 52 and name HN ) 4.0 2.2 1.0 assign (resid 51 and name HN ) (resid 53 and name HN ) 5.0 3.2 1.0 assign (resid 51 and name HB# ) (resid 53 and name HN ) 4.0 2.2 1.0 assign (resid 51 and name HB# ) (resid 53 and name HA# ) 5.0 3.2 1.0 assign (resid 51 and name HB# ) (resid 89 and name HD1# ) 3.0 1.2 1.0 assign (resid 51 and name HB# ) (resid 89 and name HD2# ) 4.0 2.2 1.0 assign (resid 52 and name HN ) (resid 53 and name HN ) 2.5 0.7 0.8 assign (resid 52 and name HA ) (resid 53 and name HN ) 3.0 1.2 1.0 assign (resid 52 and name HB# ) (resid 53 and name HN ) 4.0 2.2 1.0 assign (resid 52 and name HG ) (resid 53 and name HN ) 4.0 2.2 1.0 assign (resid 52 and name HD# ) (resid 53 and name HN ) 4.0 2.2 1.0 assign (resid 52 and name HA ) (resid 54 and name HN ) 4.0 2.2 1.0 assign (resid 52 and name HB# ) (resid 54 and name HN ) 4.0 2.2 1.0 assign (resid 52 and name HA ) (resid 57 and name HB# ) 5.0 3.2 1.0 assign (resid 53 and name HN ) (resid 54 and name HN ) 3.0 1.2 1.0 assign (resid 53 and name HA1 ) (resid 54 and name HN ) 4.0 2.2 1.0 assign (resid 53 and name HA2 ) (resid 54 and name HN ) 4.0 2.2 1.0 assign (resid 53 and name HN ) (resid 55 and name HN ) 4.0 2.2 1.0 assign (resid 53 and name HN ) (resid 56 and name HN ) 5.0 3.2 1.0 assign (resid 53 and name HA# ) (resid 55 and name HN ) 4.0 2.2 1.0 assign (resid 53 and name HA# ) (resid 55 and name HB# ) 5.0 3.2 1.0 assign (resid 53 and name HA# ) (resid 57 and name HB# ) 4.0 2.2 1.0 assign (resid 54 and name HN ) (resid 55 and name HN ) 3.0 1.2 1.0 assign (resid 54 and name HA ) (resid 55 and name HN ) 3.0 1.2 1.0 |