NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
374714 |
1eiw   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1eiw
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 55
_TA_constraint_stats_list.Viol_count 25
_TA_constraint_stats_list.Viol_total 67.65
_TA_constraint_stats_list.Viol_max 0.44
_TA_constraint_stats_list.Viol_rms 0.03
_TA_constraint_stats_list.Viol_average_all_restraints 0.00
_TA_constraint_stats_list.Viol_average_violations_only 0.17
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * ID of the restraint list.
* 3 * Number of restraints in list.
* 4 * Number of violated restraints (each model violation is used).
* 5 * Sum of violations in degrees.
* 6 * Maximum violation of a restraint without averaging in any way.
* 7 * Rms of violations over all restraints.
* 8 * Average violation over all restraints.
* 9 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
Threshold for reporting violations (degrees) in the last columns of the next table.
* 10 * This tag.
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
* 2 * Torsion angle name where available.
* 3 * First atom's:
* 4 * Chain identifier (can be absent if none defined)
* 5 * Residue number
* 6 * Residue name
* 7 * Name of (pseudo-)atom
* 8 * Second thru fourth atom's identifiers occupy columns 7 thru 18.
* 19 * Lower bound (degrees)
* 20 * Upper bound (degrees)
* 21 * Average angle in ensemble of models
* 22 * Minimum angle in ensemble of models (counter clockwise from range)
* 23 * Maximum angle in ensemble of models (clockwise from range)
* 24 * Maximum violation (without any averaging)
* 25 * Model number with the maximum violation
* 26 * Number of models with a violation above cutoff
* 27 * List of models with a violation above cutoff. See description above.
* 28 * Administrative tag
* 29 * Administrative tag
;
loop_
_TA_constraint_stats.Restraint_ID
_TA_constraint_stats.Torsion_angle_name
_TA_constraint_stats.Entity_assembly_ID_1
_TA_constraint_stats.Comp_index_ID_1
_TA_constraint_stats.Comp_ID_1
_TA_constraint_stats.Atom_ID_1
_TA_constraint_stats.Entity_assembly_ID_2
_TA_constraint_stats.Comp_index_ID_2
_TA_constraint_stats.Comp_ID_2
_TA_constraint_stats.Atom_ID_2
_TA_constraint_stats.Entity_assembly_ID_3
_TA_constraint_stats.Comp_index_ID_3
_TA_constraint_stats.Comp_ID_3
_TA_constraint_stats.Atom_ID_3
_TA_constraint_stats.Entity_assembly_ID_4
_TA_constraint_stats.Comp_index_ID_4
_TA_constraint_stats.Comp_ID_4
_TA_constraint_stats.Atom_ID_4
_TA_constraint_stats.Angle_lower_bound_val
_TA_constraint_stats.Angle_upper_bound_val
_TA_constraint_stats.Angle_average
_TA_constraint_stats.Angle_minimum
_TA_constraint_stats.Angle_maximum
_TA_constraint_stats.Max_violation
_TA_constraint_stats.Max_violation_model_number
_TA_constraint_stats.Over_cutoff_violation_count
_TA_constraint_stats.Over_cutoff_violation_per_model
1 . 1 16 ASP C 1 17 TYR N 1 17 TYR CA 1 17 TYR C -77.00 -37.00 -60.12 -54.10 -60.52 . . 0 "[ . 1 . ]"
2 . 1 17 TYR C 1 18 ARG N 1 18 ARG CA 1 18 ARG C -77.00 -37.00 -68.71 -77.04 -63.17 0.04 5 0 "[ . 1 . ]"
3 . 1 18 ARG C 1 19 VAL N 1 19 VAL CA 1 19 VAL C -77.00 -37.00 -58.63 -43.34 -49.08 . . 0 "[ . 1 . ]"
4 . 1 19 VAL C 1 20 PHE N 1 20 PHE CA 1 20 PHE C -77.00 -37.00 -62.06 -62.00 -63.22 . . 0 "[ . 1 . ]"
5 . 1 20 PHE C 1 21 LEU N 1 21 LEU CA 1 21 LEU C -77.00 -37.00 -58.63 -67.62 -53.85 . . 0 "[ . 1 . ]"
6 . 1 21 LEU C 1 22 GLU N 1 22 GLU CA 1 22 GLU C -77.00 -37.00 -65.45 -76.54 -51.19 . . 0 "[ . 1 . ]"
7 . 1 22 GLU C 1 23 ARG N 1 23 ARG CA 1 23 ARG C -77.00 -37.00 -68.82 -76.70 -53.06 . . 0 "[ . 1 . ]"
8 . 1 23 ARG C 1 24 LEU N 1 24 LEU CA 1 24 LEU C -77.00 -37.00 -63.12 -76.69 -45.26 . . 0 "[ . 1 . ]"
9 . 1 24 LEU C 1 25 GLU N 1 25 GLU CA 1 25 GLU C -77.00 -37.00 -67.92 -77.19 -59.44 0.19 6 0 "[ . 1 . ]"
10 . 1 25 GLU C 1 26 GLN N 1 26 GLN CA 1 26 GLN C -77.00 -37.00 -63.69 -56.43 -60.54 . . 0 "[ . 1 . ]"
11 . 1 52 ARG C 1 53 ARG N 1 53 ARG CA 1 53 ARG C -77.00 -37.00 -61.08 -63.27 -67.14 . . 0 "[ . 1 . ]"
12 . 1 53 ARG C 1 54 ASP N 1 54 ASP CA 1 54 ASP C -77.00 -37.00 -64.84 -77.05 -51.04 0.05 6 0 "[ . 1 . ]"
13 . 1 54 ASP C 1 55 GLU N 1 55 GLU CA 1 55 GLU C -77.00 -37.00 -67.06 -66.75 -68.42 0.24 3 0 "[ . 1 . ]"
14 . 1 55 GLU C 1 56 ILE N 1 56 ILE CA 1 56 ILE C -77.00 -37.00 -62.29 -77.12 -43.14 0.12 6 0 "[ . 1 . ]"
15 . 1 56 ILE C 1 57 LEU N 1 57 LEU CA 1 57 LEU C -77.00 -37.00 -58.90 -73.75 -44.24 . . 0 "[ . 1 . ]"
16 . 1 57 LEU C 1 58 GLY N 1 58 GLY CA 1 58 GLY C -77.00 -37.00 -65.15 -53.42 -56.17 . . 0 "[ . 1 . ]"
17 . 1 58 GLY C 1 59 ALA N 1 59 ALA CA 1 59 ALA C -77.00 -37.00 -57.89 -70.91 -43.53 . . 0 "[ . 1 . ]"
18 . 1 59 ALA C 1 60 VAL N 1 60 VAL CA 1 60 VAL C -77.00 -37.00 -62.08 -67.96 -69.91 . . 0 "[ . 1 . ]"
19 . 1 60 VAL C 1 61 ASP N 1 61 ASP CA 1 61 ASP C -77.00 -37.00 -58.32 -67.06 -43.14 . . 0 "[ . 1 . ]"
20 . 1 61 ASP C 1 62 LEU N 1 62 LEU CA 1 62 LEU C -77.00 -37.00 -65.99 -76.92 -50.53 . . 0 "[ . 1 . ]"
21 . 1 62 LEU C 1 63 ALA N 1 63 ALA CA 1 63 ALA C -77.00 -37.00 -68.56 -76.83 -52.88 . . 0 "[ . 1 . ]"
22 . 1 63 ALA C 1 64 ARG N 1 64 ARG CA 1 64 ARG C -77.00 -37.00 -70.04 -69.41 -70.88 0.25 14 0 "[ . 1 . ]"
23 . 1 97 PRO C 1 98 HIS N 1 98 HIS CA 1 98 HIS C -77.00 -37.00 -67.84 -69.35 -72.14 0.06 3 0 "[ . 1 . ]"
24 . 1 98 HIS C 1 99 CYS N 1 99 CYS CA 1 99 CYS C -77.00 -37.00 -68.95 -77.42 -56.88 0.42 10 0 "[ . 1 . ]"
25 . 1 99 CYS C 1 100 ILE N 1 100 ILE CA 1 100 ILE C -77.00 -37.00 -62.83 -51.07 -51.81 . . 0 "[ . 1 . ]"
26 . 1 100 ILE C 1 101 ARG N 1 101 ARG CA 1 101 ARG C -77.00 -37.00 -69.93 -77.17 -43.71 0.17 3 0 "[ . 1 . ]"
27 . 1 101 ARG C 1 102 ASP N 1 102 ASP CA 1 102 ASP C -77.00 -37.00 -61.74 -63.95 -64.48 . . 0 "[ . 1 . ]"
28 . 1 102 ASP C 1 103 ALA N 1 103 ALA CA 1 103 ALA C -77.00 -37.00 -70.27 -69.89 -71.13 0.19 14 0 "[ . 1 . ]"
29 . 1 103 ALA C 1 104 LEU N 1 104 LEU CA 1 104 LEU C -77.00 -37.00 -66.03 -68.22 -72.46 0.30 4 0 "[ . 1 . ]"
30 . 1 104 LEU C 1 105 GLU N 1 105 GLU CA 1 105 GLU C -77.00 -37.00 -64.23 -52.66 -55.50 . . 0 "[ . 1 . ]"
31 . 1 105 GLU C 1 106 ASP N 1 106 ASP CA 1 106 ASP C -77.00 -37.00 -66.36 -77.01 -50.13 0.01 6 0 "[ . 1 . ]"
32 . 1 106 ASP C 1 107 ALA N 1 107 ALA CA 1 107 ALA C -77.00 -37.00 -66.16 -77.30 -52.32 0.30 3 0 "[ . 1 . ]"
33 . 1 4 GLU C 1 5 ILE N 1 5 ILE CA 1 5 ILE C -160.00 -80.00 -134.63 -151.17 -114.63 . . 0 "[ . 1 . ]"
34 . 1 5 ILE C 1 6 ARG N 1 6 ARG CA 1 6 ARG C -160.00 -80.00 -102.41 -127.86 -85.10 . . 0 "[ . 1 . ]"
35 . 1 6 ARG C 1 7 LEU N 1 7 LEU CA 1 7 LEU C -160.00 -80.00 -127.44 -107.29 -112.35 . . 0 "[ . 1 . ]"
36 . 1 7 LEU C 1 8 TYR N 1 8 TYR CA 1 8 TYR C -160.00 -80.00 -136.79 -131.29 -134.88 . . 0 "[ . 1 . ]"
37 . 1 8 TYR C 1 9 ILE N 1 9 ILE CA 1 9 ILE C -160.00 -80.00 -108.46 -114.29 -120.85 0.21 10 0 "[ . 1 . ]"
38 . 1 29 LEU C 1 30 GLU N 1 30 GLU CA 1 30 GLU C -160.00 -80.00 -105.25 -160.44 -82.16 0.44 7 0 "[ . 1 . ]"
39 . 1 30 GLU C 1 31 TRP N 1 31 TRP CA 1 31 TRP C -160.00 -80.00 -123.31 -127.10 -138.56 0.04 9 0 "[ . 1 . ]"
40 . 1 31 TRP C 1 32 ARG N 1 32 ARG CA 1 32 ARG C -160.00 -80.00 -140.08 -151.97 -115.76 . . 0 "[ . 1 . ]"
41 . 1 41 ALA C 1 42 VAL N 1 42 VAL CA 1 42 VAL C -160.00 -80.00 -103.80 -130.79 -79.90 0.10 5 0 "[ . 1 . ]"
42 . 1 42 VAL C 1 43 ILE N 1 43 ILE CA 1 43 ILE C -160.00 -80.00 -107.39 -147.05 -84.19 . . 0 "[ . 1 . ]"
43 . 1 43 ILE C 1 44 VAL N 1 44 VAL CA 1 44 VAL C -160.00 -80.00 -97.34 -92.67 -96.30 . . 0 "[ . 1 . ]"
44 . 1 44 VAL C 1 45 LEU N 1 45 LEU CA 1 45 LEU C -160.00 -80.00 -89.70 -88.49 -88.67 . . 0 "[ . 1 . ]"
45 . 1 69 PRO C 1 70 ILE N 1 70 ILE CA 1 70 ILE C -160.00 -80.00 -105.24 -95.04 -99.98 . . 0 "[ . 1 . ]"
46 . 1 70 ILE C 1 71 ILE N 1 71 ILE CA 1 71 ILE C -160.00 -80.00 -99.95 -124.09 -80.12 . . 0 "[ . 1 . ]"
47 . 1 71 ILE C 1 72 THR N 1 72 THR CA 1 72 THR C -160.00 -80.00 -92.85 -96.01 -96.93 . . 0 "[ . 1 . ]"
48 . 1 72 THR C 1 73 VAL N 1 73 VAL CA 1 73 VAL C -160.00 -80.00 -110.00 -101.09 -107.22 . . 0 "[ . 1 . ]"
49 . 1 90 SER C 1 91 GLU N 1 91 GLU CA 1 91 GLU C -160.00 -80.00 -148.79 -152.77 -153.21 0.11 8 0 "[ . 1 . ]"
50 . 1 91 GLU C 1 92 VAL N 1 92 VAL CA 1 92 VAL C -160.00 -80.00 -122.93 -130.73 -137.47 . . 0 "[ . 1 . ]"
51 . 1 92 VAL C 1 93 VAL N 1 93 VAL CA 1 93 VAL C -160.00 -80.00 -123.02 -96.31 -107.14 . . 0 "[ . 1 . ]"
52 . 1 93 VAL C 1 94 GLY N 1 94 GLY CA 1 94 GLY C -160.00 -80.00 -106.05 -116.98 -125.53 . . 0 "[ . 1 . ]"
53 . 1 37 GLU C 1 38 ASP N 1 38 ASP CA 1 38 ASP C -160.00 -80.00 -132.92 -159.18 -89.33 . . 0 "[ . 1 . ]"
54 . 1 50 GLY C 1 51 THR N 1 51 THR CA 1 51 THR C -160.00 -80.00 -129.66 -124.90 -132.75 . . 0 "[ . 1 . ]"
55 . 1 87 ALA C 1 88 VAL N 1 88 VAL CA 1 88 VAL C -160.00 -80.00 -114.47 -95.85 -97.98 0.09 9 0 "[ . 1 . ]"
stop_
save_
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