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 |
|
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374939 |
1eo1   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1eo1
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 66
_TA_constraint_stats_list.Viol_count 91
_TA_constraint_stats_list.Viol_total 811.48
_TA_constraint_stats_list.Viol_max 2.40
_TA_constraint_stats_list.Viol_rms 0.16
_TA_constraint_stats_list.Viol_average_all_restraints 0.03
_TA_constraint_stats_list.Viol_average_violations_only 0.45
_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 54 GLY C 1 55 ILE N 1 55 ILE CA 1 55 ILE C -77.00 -37.00 -71.76 -73.88 -74.82 . . 0 "[ . 1 . 2]"
2 . 1 55 ILE C 1 56 ARG N 1 56 ARG CA 1 56 ARG C -77.00 -37.00 -70.87 -76.69 -58.46 . . 0 "[ . 1 . 2]"
3 . 1 56 ARG C 1 57 THR N 1 57 THR CA 1 57 THR C -77.00 -37.00 -63.94 -77.32 -43.48 0.32 4 0 "[ . 1 . 2]"
4 . 1 57 THR C 1 58 ALA N 1 58 ALA CA 1 58 ALA C -77.00 -37.00 -53.60 -51.90 -52.99 . . 0 "[ . 1 . 2]"
5 . 1 58 ALA C 1 59 GLN N 1 59 GLN CA 1 59 GLN C -77.00 -37.00 -57.11 -74.01 -44.09 . . 0 "[ . 1 . 2]"
6 . 1 59 GLN C 1 60 ILE N 1 60 ILE CA 1 60 ILE C -77.00 -37.00 -66.83 -65.96 -69.39 . . 0 "[ . 1 . 2]"
7 . 1 60 ILE C 1 61 ILE N 1 61 ILE CA 1 61 ILE C -77.00 -37.00 -63.68 -53.67 -56.03 . . 0 "[ . 1 . 2]"
8 . 1 61 ILE C 1 62 ALA N 1 62 ALA CA 1 62 ALA C -77.00 -37.00 -70.07 -71.82 -73.38 0.16 6 0 "[ . 1 . 2]"
9 . 1 62 ALA C 1 63 ASN N 1 63 ASN CA 1 63 ASN C -77.00 -37.00 -73.87 -77.65 -61.50 0.65 2 0 "[ . 1 . 2]"
10 . 1 76 PRO C 1 77 ASN N 1 77 ASN CA 1 77 ASN C -77.00 -37.00 -63.98 -53.94 -55.25 0.25 11 0 "[ . 1 . 2]"
11 . 1 77 ASN C 1 78 ALA N 1 78 ALA CA 1 78 ALA C -77.00 -37.00 -65.09 -57.60 -59.80 0.04 6 0 "[ . 1 . 2]"
12 . 1 78 ALA C 1 79 PHE N 1 79 PHE CA 1 79 PHE C -77.00 -37.00 -56.89 -56.59 -57.76 . . 0 "[ . 1 . 2]"
13 . 1 79 PHE C 1 80 GLU N 1 80 GLU CA 1 80 GLU C -77.00 -37.00 -69.72 -72.48 -72.82 0.40 20 0 "[ . 1 . 2]"
14 . 1 80 GLU C 1 81 VAL N 1 81 VAL CA 1 81 VAL C -77.00 -37.00 -67.16 -69.45 -71.20 . . 0 "[ . 1 . 2]"
15 . 1 81 VAL C 1 82 LEU N 1 82 LEU CA 1 82 LEU C -77.00 -37.00 -56.82 -73.75 -45.75 . . 0 "[ . 1 . 2]"
16 . 1 82 LEU C 1 83 ASN N 1 83 ASN CA 1 83 ASN C -77.00 -37.00 -66.21 -69.64 -73.51 0.10 3 0 "[ . 1 . 2]"
17 . 1 83 ASN C 1 84 GLU N 1 84 GLU CA 1 84 GLU C -77.00 -37.00 -68.36 -77.01 -56.49 0.01 18 0 "[ . 1 . 2]"
18 . 1 96 SER C 1 97 VAL N 1 97 VAL CA 1 97 VAL C -77.00 -37.00 -60.79 -72.16 -74.28 0.33 11 0 "[ . 1 . 2]"
19 . 1 97 VAL C 1 98 GLU N 1 98 GLU CA 1 98 GLU C -77.00 -37.00 -61.17 -69.20 -45.15 . . 0 "[ . 1 . 2]"
20 . 1 98 GLU C 1 99 GLU N 1 99 GLU CA 1 99 GLU C -77.00 -37.00 -69.63 -77.27 -52.18 0.27 14 0 "[ . 1 . 2]"
21 . 1 99 GLU C 1 100 ASN N 1 100 ASN CA 1 100 ASN C -77.00 -37.00 -60.43 -54.44 -56.23 . . 0 "[ . 1 . 2]"
22 . 1 100 ASN C 1 101 LEU N 1 101 LEU CA 1 101 LEU C -77.00 -37.00 -58.57 -57.12 -57.56 . . 0 "[ . 1 . 2]"
23 . 1 101 LEU C 1 102 LYS N 1 102 LYS CA 1 102 LYS C -77.00 -37.00 -67.57 -76.87 -56.10 . . 0 "[ . 1 . 2]"
24 . 1 102 LYS C 1 103 LEU N 1 103 LEU CA 1 103 LEU C -77.00 -37.00 -70.12 -65.46 -66.92 0.16 18 0 "[ . 1 . 2]"
25 . 1 103 LEU C 1 104 PHE N 1 104 PHE CA 1 104 PHE C -77.00 -37.00 -66.87 -71.28 -72.75 . . 0 "[ . 1 . 2]"
26 . 1 104 PHE C 1 105 THR N 1 105 THR CA 1 105 THR C -77.00 -37.00 -67.42 -70.56 -72.09 . . 0 "[ . 1 . 2]"
27 . 1 1 MET C 1 2 LYS N 1 2 LYS CA 1 2 LYS C -160.00 -80.00 -114.16 -92.09 -102.71 0.07 16 0 "[ . 1 . 2]"
28 . 1 2 LYS C 1 3 ILE N 1 3 ILE CA 1 3 ILE C -160.00 -80.00 -113.62 -131.68 -95.51 . . 0 "[ . 1 . 2]"
29 . 1 3 ILE C 1 4 ALA N 1 4 ALA CA 1 4 ALA C -160.00 -80.00 -110.13 -113.24 -114.91 . . 0 "[ . 1 . 2]"
30 . 1 4 ALA C 1 5 ILE N 1 5 ILE CA 1 5 ILE C -160.00 -80.00 -102.56 -148.13 -87.78 . . 0 "[ . 1 . 2]"
31 . 1 24 PRO C 1 25 TYR N 1 25 TYR CA 1 25 TYR C -160.00 -80.00 -159.04 -158.74 -159.10 1.11 11 0 "[ . 1 . 2]"
32 . 1 25 TYR C 1 26 PHE N 1 26 PHE CA 1 26 PHE C -160.00 -80.00 -80.77 -81.40 -81.88 1.74 11 0 "[ . 1 . 2]"
33 . 1 26 PHE C 1 27 MET N 1 27 MET CA 1 27 MET C -160.00 -80.00 -95.54 -123.54 -79.60 0.40 18 0 "[ . 1 . 2]"
34 . 1 27 MET C 1 28 ILE N 1 28 ILE CA 1 28 ILE C -160.00 -80.00 -109.63 -106.62 -108.25 . . 0 "[ . 1 . 2]"
35 . 1 28 ILE C 1 29 VAL N 1 29 VAL CA 1 29 VAL C -160.00 -80.00 -127.34 -126.11 -127.97 . . 0 "[ . 1 . 2]"
36 . 1 29 VAL C 1 30 GLU N 1 30 GLU CA 1 30 GLU C -160.00 -80.00 -111.65 -139.18 -83.92 . . 0 "[ . 1 . 2]"
37 . 1 30 GLU C 1 31 MET N 1 31 MET CA 1 31 MET C -160.00 -80.00 -105.44 -147.74 -81.56 . . 0 "[ . 1 . 2]"
38 . 1 31 MET C 1 32 LYS N 1 32 LYS CA 1 32 LYS C -160.00 -80.00 -95.51 -109.71 -117.58 . . 0 "[ . 1 . 2]"
39 . 1 32 LYS C 1 33 LYS N 1 33 LYS CA 1 33 LYS C -160.00 -80.00 -129.90 -102.34 -110.58 . . 0 "[ . 1 . 2]"
40 . 1 36 ILE C 1 37 GLU N 1 37 GLU CA 1 37 GLU C -160.00 -80.00 -122.13 -145.65 -96.46 . . 0 "[ . 1 . 2]"
41 . 1 38 SER C 1 39 SER N 1 39 SER CA 1 39 SER C -160.00 -80.00 -137.95 -156.19 -120.63 . . 0 "[ . 1 . 2]"
42 . 1 39 SER C 1 40 GLU N 1 40 GLU CA 1 40 GLU C -160.00 -80.00 -121.70 -132.38 -107.94 . . 0 "[ . 1 . 2]"
43 . 1 40 GLU C 1 41 VAL N 1 41 VAL CA 1 41 VAL C -160.00 -80.00 -116.05 -134.60 -151.98 . . 0 "[ . 1 . 2]"
44 . 1 41 VAL C 1 42 ILE N 1 42 ILE CA 1 42 ILE C -160.00 -80.00 -126.89 -147.47 -105.06 . . 0 "[ . 1 . 2]"
45 . 1 66 VAL C 1 67 LYS N 1 67 LYS CA 1 67 LYS C -160.00 -80.00 -79.45 -79.11 -79.18 1.47 10 0 "[ . 1 . 2]"
46 . 1 67 LYS C 1 68 ALA N 1 68 ALA CA 1 68 ALA C -160.00 -80.00 -132.28 -142.96 -113.67 . . 0 "[ . 1 . 2]"
47 . 1 68 ALA C 1 69 VAL N 1 69 VAL CA 1 69 VAL C -160.00 -80.00 -123.52 -129.64 -130.46 . . 0 "[ . 1 . 2]"
48 . 1 69 VAL C 1 70 ILE N 1 70 ILE CA 1 70 ILE C -160.00 -80.00 -97.36 -89.51 -91.22 . . 0 "[ . 1 . 2]"
49 . 1 86 GLY C 1 87 ILE N 1 87 ILE CA 1 87 ILE C -160.00 -80.00 -101.79 -88.46 -91.69 . . 0 "[ . 1 . 2]"
50 . 1 87 ILE C 1 88 LYS N 1 88 LYS CA 1 88 LYS C -160.00 -80.00 -90.41 -86.15 -90.35 0.13 16 0 "[ . 1 . 2]"
51 . 1 88 LYS C 1 89 ILE N 1 89 ILE CA 1 89 ILE C -160.00 -80.00 -97.40 -80.93 -82.03 . . 0 "[ . 1 . 2]"
52 . 1 89 ILE C 1 90 TYR N 1 90 TYR CA 1 90 TYR C -160.00 -80.00 -130.75 -103.18 -116.46 . . 0 "[ . 1 . 2]"
53 . 1 90 TYR C 1 91 ARG N 1 91 ARG CA 1 91 ARG C -160.00 -80.00 -94.11 -106.02 -106.42 . . 0 "[ . 1 . 2]"
54 . 1 91 ARG C 1 92 ALA N 1 92 ALA CA 1 92 ALA C -160.00 -80.00 -91.16 -91.02 -98.41 0.36 15 0 "[ . 1 . 2]"
55 . 1 111 GLU C 1 112 ILE N 1 112 ILE CA 1 112 ILE C -160.00 -80.00 -125.98 -155.67 -79.74 0.26 9 0 "[ . 1 . 2]"
56 . 1 18 ARG C 1 19 PHE N 1 19 PHE CA 1 19 PHE C -160.00 -80.00 -128.00 -153.80 -79.65 0.35 5 0 "[ . 1 . 2]"
57 . 1 21 GLY C 1 22 ARG N 1 22 ARG CA 1 22 ARG C -160.00 -80.00 -113.56 -123.00 -128.75 . . 0 "[ . 1 . 2]"
58 . 1 34 GLY C 1 35 ASN N 1 35 ASN CA 1 35 ASN C -160.00 -80.00 -140.73 -159.58 -116.56 . . 0 "[ . 1 . 2]"
59 . 1 47 ALA C 1 48 SER N 1 48 SER CA 1 48 SER C -160.00 -80.00 -111.88 -159.94 -80.75 . . 0 "[ . 1 . 2]"
60 . 1 63 ASN C 1 64 ASN N 1 64 ASN CA 1 64 ASN C -160.00 -80.00 -90.23 -106.60 -80.16 . . 0 "[ . 1 . 2]"
61 . 1 107 GLY C 1 108 ASN N 1 108 ASN CA 1 108 ASN C -160.00 -80.00 -85.80 -103.22 -79.84 0.16 13 0 "[ . 1 . 2]"
62 . 1 13 GLY C 1 14 SER N 1 14 SER CA 1 14 SER C -77.00 -37.00 -75.73 -76.92 -77.02 1.28 15 0 "[ . 1 . 2]"
63 . 1 14 SER C 1 15 GLU N 1 15 GLU CA 1 15 GLU C -77.00 -37.00 -72.95 -79.40 -46.89 2.40 10 0 "[ . 1 . 2]"
64 . 1 22 ARG C 1 23 ALA N 1 23 ALA CA 1 23 ALA C -77.00 -37.00 -49.01 -70.79 -39.22 . . 0 "[ . 1 . 2]"
65 . 1 46 SER C 1 47 ALA N 1 47 ALA CA 1 47 ALA C -77.00 -37.00 -62.76 -73.93 -75.43 0.26 5 0 "[ . 1 . 2]"
66 . 1 72 SER C 1 73 SER N 1 73 SER CA 1 73 SER C -77.00 -37.00 -50.91 -51.97 -53.64 . . 0 "[ . 1 . 2]"
stop_
save_
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