Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
463406 | 2jw8 RC | 15511 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2jw8
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 256
_NOE_completeness_stats.Total_atom_count 3732
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1318
_NOE_completeness_stats.Use_intra_residue_restraints no
_NOE_completeness_stats.Redundancy_threshold_pct 5.0
_NOE_completeness_stats.Distance_averaging_power 1.00
_NOE_completeness_stats.Completeness_cutoff 4.00
_NOE_completeness_stats.Completeness_cumulative_pct 39.1
_NOE_completeness_stats.Constraint_unexpanded_count 2495
_NOE_completeness_stats.Constraint_count 2495
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2664
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 18
_NOE_completeness_stats.Constraint_intraresidue_count 510
_NOE_completeness_stats.Constraint_surplus_count 3
_NOE_completeness_stats.Constraint_observed_count 1964
_NOE_completeness_stats.Constraint_expected_count 2661
_NOE_completeness_stats.Constraint_matched_count 1040
_NOE_completeness_stats.Constraint_unmatched_count 924
_NOE_completeness_stats.Constraint_exp_nonobs_count 1621
_NOE_completeness_stats.Details
;
A detailed methodology description is available at:
http://nmr.cmbi.ru.nl/~jd/wattos/doc/Wattos/Soup/Constraint/dc_completeness.html
Please note that the contributions in ambiguous restraints are considered
separate 'restraints' for the sets defined below.
The cut off for all statistics except those in the by-shell table is
given below by the above tag: _NOE_completeness_stats.Completeness_cutoff
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * Number of models
* 5 * Number of residues
* 6 * Number of atoms
* 7 * Standard set name of observable atom definitions
see: Doreleijers et al., J.Biomol.NMR 14, 123-132 (1999).
* 8 * Observable atom(group)s
* 9 * Include intra residue restraints
* 10 * Surplus threshold for determining redundant restraints
* 11 * Power for averaging the distance over models
* 12 * Up to what distance are NOEs expected
* 13 * Cumulative completeness percentage
* 14 * Number of unexpanded restraints in restraint list.
* 15 * Number of restraints in restraint list. Set U
* 16 * Expected restraints based on criteria in list. Set V
Set V differs from set B only if intra residue restraints are analyzed.
* 17 * Exceptional restraints, i.e. with an unknown atom.Set E
* 18 * Not observable NOEs with e.g. hydroxyl Ser HG. Set O
Even though restraints with these atom types might have been observed they are
excluded from the analysis.
* 19 * Intra-residue restraints if not to be analyzed. Set I
* 20 * Surplus like double restraints. Set S
* 21 * Observed restraints. Set A = U - (E u O u I u S)
* 22 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 23 * Observed restraints matched to the expected. Set M = A n B
* 24 * Observed restraints that were not expected. Set C = A - M
* 25 * Expected restraints that were not observed. Set D = B - M
* 26 * This tag
Description of the tags in the class table:
* 1 * Class of restraint. Note that 'medium-range' involves (2<=i<=4) contacts.
Possible values are: intraresidue,sequential,medium-range,long-range, and intermolecular.
* 2 * Observed restraints. Set A = U - (E u O u I u S)
* 3 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 4 * Observed restraints matched to the expected. Set M = A n B
* 5 * Completeness percentage
* 6 * Standard deviation from the average over the classes.
* 7 * Extra information
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the shell table.
The first row shows the lower limit of the shells requested and
The last row shows the total number of restraints over the shells.
* 1 * Description of the content of the row: edges, shell, or sums.
The value determines the meaning of the values to the nine 'Matched_shell_x' tags among others.
* 2 * Lower limit of shell of expected restraints.
* 3 * Upper limit of shell of expected restraints.
* 4 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 5 * Observed restraints matched to the expected. Set M = A n B
* 6 * Matched restraints with experimental distance in shell 1
* 7 * Matched restraints with experimental distance in shell 2
* 8 * Matched restraints with experimental distance in shell 3
* 9 * Matched restraints with experimental distance in shell 4
* 10 * Matched restraints with experimental distance in shell 5
* 11 * Matched restraints with experimental distance in shell 6
* 12 * Matched restraints with experimental distance in shell 7
* 13 * Matched restraints with experimental distance in shell 8
* 14 * Matched restraints with experimental distance in shell 9
* 15 * Matched restraints overflowing the last shell
* 16 * Completeness percentage for this shell
* 17 * Completeness percentage up to upper limit of this shell
* 18 * Administrative tag
* 19 * Administrative tag
Description of the tags in the residue table:
* 1 * Chain identifier
* 2 * Residue number
* 3 * Residue name
* 4 * Observable atom(group)s for this residue.
* 5 * Observed restraints. Set A = U - (E u O u I u S)
* 6 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 7 * Observed restraints matched to the expected. Set M = A n B
* 8 * Completeness percentage
* 9 * Standard deviation from the average over the residues.
* 10 * Extra information
* 11 * Administrative tag
* 12 * Administrative tag
;
loop_
_NOE_completeness_class.Type
_NOE_completeness_class.Constraint_observed_count
_NOE_completeness_class.Constraint_expected_count
_NOE_completeness_class.Constraint_matched_count
_NOE_completeness_class.Completeness_cumulative_pct
_NOE_completeness_class.Std_dev
_NOE_completeness_class.Details
intraresidue 0 0 0 . . "no intras"
sequential 718 997 413 41.4 0.8 .
medium-range 570 590 235 39.8 0.3 .
long-range 402 659 228 34.6 -1.3 >sigma
intermolecular 274 415 164 39.5 0.2 .
stop_
loop_
_NOE_completeness_shell.Type
_NOE_completeness_shell.Shell_start
_NOE_completeness_shell.Shell_end
_NOE_completeness_shell.Constraint_expected_count
_NOE_completeness_shell.Constraint_matched_count
_NOE_completeness_shell.Matched_shell_1
_NOE_completeness_shell.Matched_shell_2
_NOE_completeness_shell.Matched_shell_3
_NOE_completeness_shell.Matched_shell_4
_NOE_completeness_shell.Matched_shell_5
_NOE_completeness_shell.Matched_shell_6
_NOE_completeness_shell.Matched_shell_7
_NOE_completeness_shell.Matched_shell_8
_NOE_completeness_shell.Matched_shell_9
_NOE_completeness_shell.Matched_shell_overflow
_NOE_completeness_shell.Completeness_shell_pct
_NOE_completeness_shell.Completeness_cumulative_pct
edges . . . . 2.00 2.50 3.00 3.50 4.00 4.50 5.00 5.50 . . . .
shell 0.00 2.00 0 0 0 0 0 0 0 0 0 0 . 0 . .
shell 2.00 2.50 240 137 0 8 50 55 15 9 0 0 . 0 57.1 57.1
shell 2.50 3.00 579 316 0 2 67 136 85 23 3 0 . 0 54.6 55.3
shell 3.00 3.50 661 236 0 0 16 82 92 40 6 0 . 0 35.7 46.6
shell 3.50 4.00 1181 351 0 0 1 88 173 77 8 4 . 0 29.7 39.1
shell 4.00 4.50 1957 409 0 0 2 9 168 187 31 12 . 0 20.9 31.4
shell 4.50 5.00 2657 290 0 0 0 2 19 142 103 24 . 0 10.9 23.9
shell 5.00 5.50 3317 169 0 0 0 0 4 29 96 40 . 0 5.1 18.0
shell 5.50 6.00 3924 44 0 0 0 0 0 5 19 20 . 0 1.1 13.4
shell 6.00 6.50 4318 11 0 0 0 0 0 0 2 9 . 0 0.3 10.4
shell 6.50 7.00 5021 1 0 0 0 0 0 0 0 1 . 0 0.0 8.2
shell 7.00 7.50 5390 0 0 0 0 0 0 0 0 0 . 0 0.0 6.7
shell 7.50 8.00 6027 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6
shell 8.00 8.50 6684 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7
shell 8.50 9.00 7104 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0
sums . . 49060 1964 0 10 136 372 556 512 268 110 . 0 . .
stop_
loop_
_NOE_completeness_comp.Entity_assembly_ID
_NOE_completeness_comp.Comp_index_ID
_NOE_completeness_comp.Comp_ID
_NOE_completeness_comp.Obs_atom_count
_NOE_completeness_comp.Constraint_observed_count
_NOE_completeness_comp.Constraint_expected_count
_NOE_completeness_comp.Constraint_matched_count
_NOE_completeness_comp.Completeness_cumulative_pct
_NOE_completeness_comp.Std_dev
_NOE_completeness_comp.Details
1 11 THR 4 0 3 0 0.0 -2.5 >sigma
1 12 LYS 7 1 6 1 16.7 -1.4 >sigma
1 13 LYS 7 2 8 1 12.5 -1.7 >sigma
1 14 SER 4 2 10 0 0.0 -2.5 >sigma
1 15 ALA 3 3 10 2 20.0 -1.2 >sigma
1 16 ALA 3 2 11 1 9.1 -1.9 >sigma
1 17 GLU 5 4 9 2 22.2 -1.1 >sigma
1 18 ALA 3 8 10 4 40.0 0.0 .
1 19 SER 4 3 6 2 33.3 -0.4 .
1 20 LYS 7 3 8 3 37.5 -0.1 .
1 21 LYS 7 7 11 6 54.5 0.9 .
1 22 PRO 5 10 15 7 46.7 0.4 .
1 23 ARG 7 10 10 6 60.0 1.3 >sigma
1 24 GLN 7 9 20 6 30.0 -0.6 .
1 25 LYS 7 13 21 6 28.6 -0.7 .
1 26 ARG 7 18 14 5 35.7 -0.2 .
1 27 THR 4 11 16 5 31.3 -0.5 .
1 28 ALA 3 20 23 14 60.9 1.3 >sigma
1 29 THR 4 17 18 9 50.0 0.7 .
1 30 LYS 7 21 23 9 39.1 -0.0 .
1 31 GLN 7 13 14 9 64.3 1.5 >sigma
1 32 TYR 6 17 25 12 48.0 0.5 .
1 33 ASN 6 5 16 2 12.5 -1.7 >sigma
1 34 VAL 5 27 40 16 40.0 0.0 .
1 35 THR 4 20 27 8 29.6 -0.6 .
1 36 GLN 7 13 18 6 33.3 -0.4 .
1 37 ALA 3 20 22 12 54.5 0.9 .
1 38 PHE 7 22 27 7 25.9 -0.8 .
1 39 GLY 3 9 7 2 28.6 -0.7 .
1 40 ARG 7 2 11 1 9.1 -1.9 >sigma
1 41 ARG 7 9 16 5 31.3 -0.5 .
1 42 GLY 3 7 12 3 25.0 -0.9 .
1 43 PRO 5 3 8 3 37.5 -0.1 .
1 44 GLU 5 17 19 10 52.6 0.8 .
1 45 GLN 7 15 21 8 38.1 -0.1 .
1 46 THR 4 16 11 7 63.6 1.5 >sigma
1 47 GLN 7 16 24 9 37.5 -0.1 .
1 48 GLY 3 9 12 5 41.7 0.1 .
1 49 ASN 6 7 13 4 30.8 -0.5 .
1 50 PHE 7 6 31 3 9.7 -1.9 >sigma
1 51 GLY 3 5 13 5 38.5 -0.1 .
1 52 ASP 4 15 29 11 37.9 -0.1 .
1 53 GLN 7 12 30 9 30.0 -0.6 .
1 54 ASP 4 12 15 6 40.0 0.0 .
1 55 LEU 7 31 52 22 42.3 0.2 .
1 56 ILE 6 29 43 14 32.6 -0.4 .
1 57 ARG 7 14 17 6 35.3 -0.3 .
1 58 GLN 7 19 33 9 27.3 -0.8 .
1 59 GLY 3 21 20 11 55.0 1.0 .
1 60 THR 4 18 21 12 57.1 1.1 >sigma
1 61 ASP 4 10 17 5 29.4 -0.6 .
1 62 TYR 6 13 41 6 14.6 -1.5 >sigma
1 63 LYS 7 9 12 2 16.7 -1.4 >sigma
1 64 HIS 6 16 29 8 27.6 -0.7 .
1 65 TRP 10 25 38 12 31.6 -0.5 .
1 66 PRO 5 11 18 8 44.4 0.3 .
1 67 GLN 7 22 38 15 39.5 -0.0 .
1 68 ILE 6 36 45 17 37.8 -0.1 .
1 69 ALA 3 25 22 14 63.6 1.5 >sigma
1 70 GLN 7 21 22 11 50.0 0.7 .
1 71 PHE 7 24 31 11 35.5 -0.3 .
1 72 ALA 3 19 19 11 57.9 1.1 >sigma
1 73 PRO 5 14 33 9 27.3 -0.8 .
1 74 SER 4 7 19 4 21.1 -1.1 >sigma
1 75 ALA 3 14 22 10 45.5 0.4 .
1 76 SER 4 12 20 4 20.0 -1.2 >sigma
1 77 ALA 3 19 25 13 52.0 0.8 .
1 78 PHE 7 31 49 16 32.7 -0.4 .
1 79 PHE 7 26 51 15 29.4 -0.6 .
1 80 GLY 3 12 10 2 20.0 -1.2 >sigma
1 81 MET 6 20 20 10 50.0 0.7 .
1 82 SER 4 7 22 5 22.7 -1.0 >sigma
1 83 ARG 7 15 22 8 36.4 -0.2 .
1 84 ILE 6 24 49 9 18.4 -1.3 >sigma
1 85 GLY 3 18 13 8 61.5 1.4 >sigma
1 86 MET 6 43 48 27 56.3 1.0 >sigma
1 87 GLU 5 13 17 6 35.3 -0.3 .
1 88 VAL 5 18 15 9 60.0 1.3 >sigma
1 89 THR 4 26 12 10 83.3 2.7 >sigma
1 90 PRO 5 10 9 6 66.7 1.7 >sigma
1 91 SER 4 5 10 2 20.0 -1.2 >sigma
1 92 GLY 3 10 8 4 50.0 0.7 .
1 93 THR 4 38 32 20 62.5 1.4 >sigma
1 94 TRP 10 19 25 6 24.0 -1.0 .
1 95 LEU 7 32 48 19 39.6 0.0 .
1 96 THR 4 22 18 13 72.2 2.0 >sigma
1 97 TYR 6 27 51 16 31.4 -0.5 .
1 98 HIS 6 14 23 6 26.1 -0.8 .
1 99 GLY 3 12 11 6 54.5 0.9 .
1 100 ALA 3 18 18 10 55.6 1.0 .
1 101 ILE 6 31 36 17 47.2 0.5 .
1 102 LYS 7 16 18 9 50.0 0.7 .
1 103 LEU 7 38 55 24 43.6 0.3 .
1 104 ASP 4 11 9 7 77.8 2.4 >sigma
1 105 ASP 4 16 13 8 61.5 1.4 >sigma
1 106 LYS 7 11 8 5 62.5 1.4 >sigma
1 107 ASP 4 14 17 8 47.1 0.5 .
1 108 PRO 5 8 12 5 41.7 0.1 .
1 109 GLN 7 17 22 10 45.5 0.4 .
1 110 PHE 7 37 42 20 47.6 0.5 .
1 111 LYS 7 17 17 8 47.1 0.5 .
1 112 ASP 4 13 19 9 47.4 0.5 .
1 113 ASN 6 30 33 14 42.4 0.2 .
1 114 VAL 5 32 47 18 38.3 -0.1 .
1 115 ILE 6 22 22 12 54.5 0.9 .
1 116 LEU 7 34 42 16 38.1 -0.1 .
1 117 LEU 7 24 45 14 31.1 -0.5 .
1 118 ASN 6 25 28 14 50.0 0.7 .
1 119 LYS 7 17 24 8 33.3 -0.4 .
1 120 HIS 6 39 41 20 48.8 0.6 .
1 121 ILE 6 33 47 17 36.2 -0.2 .
1 122 ASP 4 10 15 4 26.7 -0.8 .
1 123 ALA 3 31 25 12 48.0 0.5 .
1 124 TYR 6 22 26 10 38.5 -0.1 .
1 125 LYS 7 15 19 7 36.8 -0.2 .
1 126 THR 4 14 10 6 60.0 1.3 >sigma
1 127 PHE 7 27 33 13 39.4 -0.0 .
1 128 PRO 5 6 7 4 57.1 1.1 >sigma
2 11 THR 4 0 4 0 0.0 -2.5 >sigma
2 12 LYS 7 1 8 1 12.5 -1.7 >sigma
2 13 LYS 7 2 9 1 11.1 -1.8 >sigma
2 14 SER 4 2 8 0 0.0 -2.5 >sigma
2 15 ALA 3 3 9 2 22.2 -1.1 >sigma
2 16 ALA 3 2 11 1 9.1 -1.9 >sigma
2 17 GLU 5 4 9 2 22.2 -1.1 >sigma
2 18 ALA 3 8 10 4 40.0 0.0 .
2 19 SER 4 3 8 2 25.0 -0.9 .
2 20 LYS 7 3 8 2 25.0 -0.9 .
2 21 LYS 7 7 9 5 55.6 1.0 .
2 22 PRO 5 10 11 6 54.5 0.9 .
2 23 ARG 7 10 7 5 71.4 2.0 >sigma
2 24 GLN 7 9 20 6 30.0 -0.6 .
2 25 LYS 7 13 21 5 23.8 -1.0 .
2 26 ARG 7 18 10 4 40.0 0.0 .
2 27 THR 4 11 14 4 28.6 -0.7 .
2 28 ALA 3 20 23 14 60.9 1.3 >sigma
2 29 THR 4 17 18 9 50.0 0.7 .
2 30 LYS 7 21 22 9 40.9 0.1 .
2 31 GLN 7 13 16 9 56.3 1.0 >sigma
2 32 TYR 6 17 25 12 48.0 0.5 .
2 33 ASN 6 5 16 2 12.5 -1.7 >sigma
2 34 VAL 5 27 41 16 39.0 -0.0 .
2 35 THR 4 20 29 8 27.6 -0.7 .
2 36 GLN 7 13 18 6 33.3 -0.4 .
2 37 ALA 3 20 22 12 54.5 0.9 .
2 38 PHE 7 22 28 8 28.6 -0.7 .
2 39 GLY 3 9 9 2 22.2 -1.1 >sigma
2 40 ARG 7 2 11 1 9.1 -1.9 >sigma
2 41 ARG 7 9 21 5 23.8 -1.0 .
2 42 GLY 3 7 12 3 25.0 -0.9 .
2 43 PRO 5 3 10 3 30.0 -0.6 .
2 44 GLU 5 17 20 10 50.0 0.7 .
2 45 GLN 7 15 21 9 42.9 0.2 .
2 46 THR 4 16 12 8 66.7 1.7 >sigma
2 47 GLN 7 16 24 9 37.5 -0.1 .
2 48 GLY 3 9 13 5 38.5 -0.1 .
2 49 ASN 6 7 13 4 30.8 -0.5 .
2 50 PHE 7 6 32 3 9.4 -1.9 >sigma
2 51 GLY 3 5 14 4 28.6 -0.7 .
2 52 ASP 4 15 27 10 37.0 -0.2 .
2 53 GLN 7 13 29 11 37.9 -0.1 .
2 54 ASP 4 12 16 7 43.8 0.3 .
2 55 LEU 7 31 55 23 41.8 0.1 .
2 56 ILE 6 29 43 14 32.6 -0.4 .
2 57 ARG 7 14 18 6 33.3 -0.4 .
2 58 GLN 7 19 33 9 27.3 -0.8 .
2 59 GLY 3 21 20 9 45.0 0.3 .
2 60 THR 4 18 22 12 54.5 0.9 .
2 61 ASP 4 10 15 4 26.7 -0.8 .
2 62 TYR 6 13 39 6 15.4 -1.5 >sigma
2 63 LYS 7 9 10 3 30.0 -0.6 .
2 64 HIS 6 16 26 8 30.8 -0.5 .
2 65 TRP 10 25 41 13 31.7 -0.5 .
2 66 PRO 5 11 18 7 38.9 -0.0 .
2 67 GLN 7 25 39 17 43.6 0.3 .
2 68 ILE 6 36 46 17 37.0 -0.2 .
2 69 ALA 3 25 24 15 62.5 1.4 >sigma
2 70 GLN 7 21 22 11 50.0 0.7 .
2 71 PHE 7 24 31 11 35.5 -0.3 .
2 72 ALA 3 19 21 11 52.4 0.8 .
2 73 PRO 5 14 32 9 28.1 -0.7 .
2 74 SER 4 7 20 4 20.0 -1.2 >sigma
2 75 ALA 3 14 20 10 50.0 0.7 .
2 76 SER 4 12 22 5 22.7 -1.0 >sigma
2 77 ALA 3 19 25 12 48.0 0.5 .
2 78 PHE 7 31 47 15 31.9 -0.5 .
2 79 PHE 7 26 51 16 31.4 -0.5 .
2 80 GLY 3 12 13 3 23.1 -1.0 >sigma
2 81 MET 6 20 19 9 47.4 0.5 .
2 82 SER 4 7 20 4 20.0 -1.2 >sigma
2 83 ARG 7 15 24 8 33.3 -0.4 .
2 84 ILE 6 24 46 10 21.7 -1.1 >sigma
2 85 GLY 3 18 13 9 69.2 1.8 >sigma
2 86 MET 6 43 50 27 54.0 0.9 .
2 87 GLU 5 13 18 8 44.4 0.3 .
2 88 VAL 5 18 17 9 52.9 0.8 .
2 89 THR 4 26 15 10 66.7 1.7 >sigma
2 90 PRO 5 10 9 6 66.7 1.7 >sigma
2 91 SER 4 5 9 2 22.2 -1.1 >sigma
2 92 GLY 3 10 8 4 50.0 0.7 .
2 93 THR 4 38 31 20 64.5 1.6 >sigma
2 94 TRP 10 19 22 7 31.8 -0.5 .
2 95 LEU 7 32 47 18 38.3 -0.1 .
2 96 THR 4 22 19 14 73.7 2.1 >sigma
2 97 TYR 6 27 51 15 29.4 -0.6 .
2 98 HIS 6 14 21 5 23.8 -1.0 .
2 99 GLY 3 12 10 6 60.0 1.3 >sigma
2 100 ALA 3 18 18 10 55.6 1.0 .
2 101 ILE 6 31 38 17 44.7 0.3 .
2 102 LYS 7 16 20 9 45.0 0.3 .
2 103 LEU 7 38 50 23 46.0 0.4 .
2 104 ASP 4 11 9 7 77.8 2.4 >sigma
2 105 ASP 4 16 14 8 57.1 1.1 >sigma
2 106 LYS 7 11 8 5 62.5 1.4 >sigma
2 107 ASP 4 14 17 8 47.1 0.5 .
2 108 PRO 5 8 13 5 38.5 -0.1 .
2 109 GLN 7 17 23 9 39.1 -0.0 .
2 110 PHE 7 37 44 20 45.5 0.4 .
2 111 LYS 7 17 15 7 46.7 0.4 .
2 112 ASP 4 13 18 10 55.6 1.0 .
2 113 ASN 6 32 34 15 44.1 0.3 .
2 114 VAL 5 32 43 18 41.9 0.1 .
2 115 ILE 6 22 22 13 59.1 1.2 >sigma
2 116 LEU 7 35 42 16 38.1 -0.1 .
2 117 LEU 7 24 49 15 30.6 -0.6 .
2 118 ASN 6 25 28 15 53.6 0.9 .
2 119 LYS 7 17 19 8 42.1 0.2 .
2 120 HIS 6 39 38 19 50.0 0.7 .
2 121 ILE 6 33 50 18 36.0 -0.2 .
2 122 ASP 4 10 15 4 26.7 -0.8 .
2 123 ALA 3 31 23 13 56.5 1.1 >sigma
2 124 TYR 6 22 22 9 40.9 0.1 .
2 125 LYS 7 15 17 6 35.3 -0.3 .
2 126 THR 4 14 10 7 70.0 1.9 >sigma
2 127 PHE 7 27 33 13 39.4 -0.0 .
2 128 PRO 5 7 7 5 71.4 2.0 >sigma
stop_
save_