NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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381700 |
1j5i   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1j5i
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 75
_TA_constraint_stats_list.Viol_count 949
_TA_constraint_stats_list.Viol_total 70864.63
_TA_constraint_stats_list.Viol_max 9.20
_TA_constraint_stats_list.Viol_rms 1.06
_TA_constraint_stats_list.Viol_average_all_restraints 0.49
_TA_constraint_stats_list.Viol_average_violations_only 1.70
_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 PHI 1 13 THR C 1 14 ALA N 1 14 ALA CA 1 14 ALA C -90.00 -30.00 -71.14 -90.45 -44.86 0.45 31 0 "[ . 1 . 2 . 3 . 4 ]"
2 PHI 1 14 ALA C 1 15 THR N 1 15 THR CA 1 15 THR C -150.00 -90.00 -142.55 -151.19 -122.80 1.19 10 0 "[ . 1 . 2 . 3 . 4 ]"
3 PHI 1 15 THR C 1 16 VAL N 1 16 VAL CA 1 16 VAL C -165.00 -75.00 -85.66 -120.08 -71.25 3.75 44 0 "[ . 1 . 2 . 3 . 4 ]"
4 PHI 1 18 PRO C 1 19 SER N 1 19 SER CA 1 19 SER C -150.00 -90.00 -128.47 -154.91 -87.40 4.91 42 0 "[ . 1 . 2 . 3 . 4 ]"
5 PHI 1 21 GLY C 1 22 LEU N 1 22 LEU CA 1 22 LEU C -90.00 -30.00 -67.44 -90.64 -35.17 0.64 5 0 "[ . 1 . 2 . 3 . 4 ]"
6 PHI 1 22 LEU C 1 23 SER N 1 23 SER CA 1 23 SER C -150.00 -90.00 -132.88 -128.31 -128.87 4.92 33 0 "[ . 1 . 2 . 3 . 4 ]"
7 PHI 1 25 GLY C 1 26 THR N 1 26 THR CA 1 26 THR C -90.00 -30.00 -84.24 -95.38 -69.50 5.38 39 2 "[ . 1 . -2 . 3 . +4 ]"
8 PHI 1 26 THR C 1 27 VAL N 1 27 VAL CA 1 27 VAL C -165.00 -75.00 -83.66 -78.97 -81.76 2.17 34 0 "[ . 1 . 2 . 3 . 4 ]"
9 PHI 1 27 VAL C 1 28 VAL N 1 28 VAL CA 1 28 VAL C -150.00 -90.00 -139.52 -150.20 -150.90 3.25 4 0 "[ . 1 . 2 . 3 . 4 ]"
10 PHI 1 28 VAL C 1 29 LYS N 1 29 LYS CA 1 29 LYS C -150.00 -90.00 -110.86 -104.25 -106.63 . . 0 "[ . 1 . 2 . 3 . 4 ]"
11 PHI 1 29 LYS C 1 30 VAL N 1 30 VAL CA 1 30 VAL C -150.00 -90.00 -103.26 -118.00 -88.28 1.72 16 0 "[ . 1 . 2 . 3 . 4 ]"
12 PHI 1 30 VAL C 1 31 ALA N 1 31 ALA CA 1 31 ALA C -150.00 -90.00 -90.07 -87.93 -88.13 2.69 23 0 "[ . 1 . 2 . 3 . 4 ]"
13 PHI 1 32 GLY C 1 33 ALA N 1 33 ALA CA 1 33 ALA C -165.00 -75.00 -98.05 -79.25 -81.16 0.43 43 0 "[ . 1 . 2 . 3 . 4 ]"
14 PHI 1 34 GLY C 1 35 LEU N 1 35 LEU CA 1 35 LEU C -105.00 -15.00 -84.50 -106.65 -56.88 1.65 41 0 "[ . 1 . 2 . 3 . 4 ]"
15 PHI 1 35 LEU C 1 36 GLN N 1 36 GLN CA 1 36 GLN C -90.00 -30.00 -59.92 -91.79 -37.81 1.79 16 0 "[ . 1 . 2 . 3 . 4 ]"
16 PHI 1 38 GLY C 1 39 THR N 1 39 THR CA 1 39 THR C -90.00 -30.00 -83.41 -84.14 -86.11 3.67 8 0 "[ . 1 . 2 . 3 . 4 ]"
17 PHI 1 40 ALA C 1 41 TYR N 1 41 TYR CA 1 41 TYR C -150.00 -90.00 -131.47 -132.36 -137.46 2.43 32 0 "[ . 1 . 2 . 3 . 4 ]"
18 PHI 1 41 TYR C 1 42 ASP N 1 42 ASP CA 1 42 ASP C -150.00 -90.00 -104.60 -105.66 -106.70 1.21 3 0 "[ . 1 . 2 . 3 . 4 ]"
19 PHI 1 42 ASP C 1 43 VAL N 1 43 VAL CA 1 43 VAL C -165.00 -75.00 -80.83 -100.44 -71.37 3.63 21 0 "[ . 1 . 2 . 3 . 4 ]"
20 PHI 1 44 GLY C 1 45 GLN N 1 45 GLN CA 1 45 GLN C -90.00 -30.00 -90.03 -93.64 -93.79 8.43 33 6 "[ . 1 . 2 * . * 3 + . * * - ]"
21 PHI 1 45 GLN C 1 46 CYS N 1 46 CYS CA 1 46 CYS C -105.00 -15.00 -105.39 -109.78 -82.06 4.78 3 0 "[ . 1 . 2 . 3 . 4 ]"
22 PHI 1 47 ALA C 1 48 TRP N 1 48 TRP CA 1 48 TRP C -90.00 -30.00 -69.26 -86.72 -57.87 . . 0 "[ . 1 . 2 . 3 . 4 ]"
23 PHI 1 48 TRP C 1 49 VAL N 1 49 VAL CA 1 49 VAL C -105.00 -15.00 -95.94 -108.61 -75.61 3.61 24 0 "[ . 1 . 2 . 3 . 4 ]"
24 PHI 1 49 VAL C 1 50 ASP N 1 50 ASP CA 1 50 ASP C -90.00 -30.00 -86.94 -74.36 -79.91 3.99 11 0 "[ . 1 . 2 . 3 . 4 ]"
25 PHI 1 50 ASP C 1 51 THR N 1 51 THR CA 1 51 THR C -90.00 -30.00 -66.34 -90.77 -31.89 0.77 31 0 "[ . 1 . 2 . 3 . 4 ]"
26 PHI 1 52 GLY C 1 53 VAL N 1 53 VAL CA 1 53 VAL C -105.00 -15.00 -96.33 -84.57 -89.35 1.21 29 0 "[ . 1 . 2 . 3 . 4 ]"
27 PHI 1 53 VAL C 1 54 LEU N 1 54 LEU CA 1 54 LEU C -105.00 -15.00 -66.58 -78.82 -56.79 . . 0 "[ . 1 . 2 . 3 . 4 ]"
28 PHI 1 54 LEU C 1 55 ALA N 1 55 ALA CA 1 55 ALA C -150.00 -90.00 -113.99 -112.63 -113.51 . . 0 "[ . 1 . 2 . 3 . 4 ]"
29 PHI 1 55 ALA C 1 56 CYS N 1 56 CYS CA 1 56 CYS C -150.00 -90.00 -103.83 -130.74 -95.86 . . 0 "[ . 1 . 2 . 3 . 4 ]"
30 PHI 1 56 CYS C 1 57 ASN N 1 57 ASN CA 1 57 ASN C -105.00 -15.00 -82.52 -99.21 -66.30 . . 0 "[ . 1 . 2 . 3 . 4 ]"
31 PHI 1 58 PRO C 1 59 ALA N 1 59 ALA CA 1 59 ALA C -105.00 -15.00 -105.29 -98.30 -99.71 3.72 10 0 "[ . 1 . 2 . 3 . 4 ]"
32 PHI 1 59 ALA C 1 60 ASP N 1 60 ASP CA 1 60 ASP C -150.00 -90.00 -91.10 -127.07 -86.83 3.17 11 0 "[ . 1 . 2 . 3 . 4 ]"
33 PHI 1 60 ASP C 1 61 PHE N 1 61 PHE CA 1 61 PHE C -105.00 -15.00 -102.78 -109.68 -45.42 4.68 43 0 "[ . 1 . 2 . 3 . 4 ]"
34 PHI 1 61 PHE C 1 62 SER N 1 62 SER CA 1 62 SER C -150.00 -90.00 -148.33 -148.95 -149.46 4.69 19 0 "[ . 1 . 2 . 3 . 4 ]"
35 PHI 1 62 SER C 1 63 SER N 1 63 SER CA 1 63 SER C -105.00 -15.00 -44.27 -60.02 -33.04 . . 0 "[ . 1 . 2 . 3 . 4 ]"
36 PHI 1 65 THR C 1 66 ALA N 1 66 ALA CA 1 66 ALA C -105.00 -15.00 -104.53 -100.16 -101.34 3.72 44 0 "[ . 1 . 2 . 3 . 4 ]"
37 PHI 1 66 ALA C 1 67 ASP N 1 67 ASP CA 1 67 ASP C -90.00 -30.00 -62.27 -60.44 -61.74 . . 0 "[ . 1 . 2 . 3 . 4 ]"
38 PHI 1 67 ASP C 1 68 ALA N 1 68 ALA CA 1 68 ALA C -90.00 -30.00 -40.13 -38.53 -38.78 . . 0 "[ . 1 . 2 . 3 . 4 ]"
39 PHI 1 68 ALA C 1 69 ASN N 1 69 ASN CA 1 69 ASN C -150.00 -90.00 -88.20 -88.58 -88.64 3.25 25 0 "[ . 1 . 2 . 3 . 4 ]"
40 PHI 1 70 GLY C 1 71 SER N 1 71 SER CA 1 71 SER C -150.00 -90.00 -105.02 -119.00 -90.05 . . 0 "[ . 1 . 2 . 3 . 4 ]"
41 PHI 1 71 SER C 1 72 ALA N 1 72 ALA CA 1 72 ALA C -105.00 -15.00 -104.35 -104.33 -104.62 2.44 37 0 "[ . 1 . 2 . 3 . 4 ]"
42 PHI 1 72 ALA C 1 73 SER N 1 73 SER CA 1 73 SER C -105.00 -15.00 -96.35 -110.85 -88.18 5.85 39 1 "[ . 1 . 2 . 3 . +4 ]"
43 PHI 1 73 SER C 1 74 THR N 1 74 THR CA 1 74 THR C -105.00 -15.00 -108.42 -111.39 -104.73 6.39 8 6 "[ . + 1* * . 2 . 3 *- . *4 ]"
44 PHI 1 74 THR C 1 75 SER N 1 75 SER CA 1 75 SER C -150.00 -90.00 -104.93 -106.32 -108.87 1.58 15 0 "[ . 1 . 2 . 3 . 4 ]"
45 PHI 1 76 LEU C 1 77 THR N 1 77 THR CA 1 77 THR C -105.00 -15.00 -104.46 -106.08 -106.17 3.41 36 0 "[ . 1 . 2 . 3 . 4 ]"
46 PHI 1 77 THR C 1 78 VAL N 1 78 VAL CA 1 78 VAL C -150.00 -90.00 -88.79 -92.95 -86.00 4.00 3 0 "[ . 1 . 2 . 3 . 4 ]"
47 PHI 1 78 VAL C 1 79 ARG N 1 79 ARG CA 1 79 ARG C -150.00 -90.00 -92.61 -107.98 -86.61 3.39 13 0 "[ . 1 . 2 . 3 . 4 ]"
48 PHI 1 79 ARG C 1 80 ARG N 1 80 ARG CA 1 80 ARG C -90.00 -30.00 -50.10 -48.65 -52.42 3.33 23 0 "[ . 1 . 2 . 3 . 4 ]"
49 PHI 1 80 ARG C 1 81 SER N 1 81 SER CA 1 81 SER C -105.00 -15.00 -94.09 -90.40 -92.32 1.63 26 0 "[ . 1 . 2 . 3 . 4 ]"
50 PHI 1 82 PHE C 1 83 GLU N 1 83 GLU CA 1 83 GLU C -105.00 -15.00 -86.55 -100.79 -74.76 . . 0 "[ . 1 . 2 . 3 . 4 ]"
51 PHI 1 84 GLY C 1 85 PHE N 1 85 PHE CA 1 85 PHE C -150.00 -90.00 -134.44 -137.02 -138.23 . . 0 "[ . 1 . 2 . 3 . 4 ]"
52 PHI 1 85 PHE C 1 86 LEU N 1 86 LEU CA 1 86 LEU C -90.00 -30.00 -65.71 -93.11 -41.67 3.11 27 0 "[ . 1 . 2 . 3 . 4 ]"
53 PHI 1 86 LEU C 1 87 PHE N 1 87 PHE CA 1 87 PHE C -90.00 -30.00 -71.37 -90.75 -50.34 0.75 43 0 "[ . 1 . 2 . 3 . 4 ]"
54 PHI 1 87 PHE C 1 88 ASP N 1 88 ASP CA 1 88 ASP C -90.00 -30.00 -61.86 -59.89 -61.27 7.34 41 2 "[ . 1 . 2 . 3- . 4+ ]"
55 PHI 1 89 GLY C 1 90 THR N 1 90 THR CA 1 90 THR C -90.00 -30.00 -75.01 -83.73 -84.24 6.14 31 1 "[ . 1 . 2 . 3+ . 4 ]"
56 PHI 1 91 ARG C 1 92 TRP N 1 92 TRP CA 1 92 TRP C -105.00 -15.00 -104.28 -103.85 -104.51 9.06 29 7 "[ . 1 . 2 .** +3 *- * 4 *]"
57 PHI 1 96 ASP C 1 97 CYS N 1 97 CYS CA 1 97 CYS C -90.00 -30.00 -82.54 -89.29 -89.59 1.79 24 0 "[ . 1 . 2 . 3 . 4 ]"
58 PHI 1 97 CYS C 1 98 THR N 1 98 THR CA 1 98 THR C -105.00 -15.00 -96.47 -98.09 -99.49 1.85 30 0 "[ . 1 . 2 . 3 . 4 ]"
59 PHI 1 98 THR C 1 99 THR N 1 99 THR CA 1 99 THR C -150.00 -90.00 -97.18 -150.98 -87.03 2.97 42 0 "[ . 1 . 2 . 3 . 4 ]"
60 PHI 1 99 THR C 1 100 ALA N 1 100 ALA CA 1 100 ALA C -90.00 -30.00 -86.63 -93.49 -59.07 3.49 5 0 "[ . 1 . 2 . 3 . 4 ]"
61 PHI 1 100 ALA C 1 101 ALA N 1 101 ALA CA 1 101 ALA C -90.00 -30.00 -76.51 -92.14 -39.72 2.14 44 0 "[ . 1 . 2 . 3 . 4 ]"
62 PHI 1 101 ALA C 1 102 CYS N 1 102 CYS CA 1 102 CYS C -90.00 -30.00 -87.10 -87.60 -88.28 2.18 27 0 "[ . 1 . 2 . 3 . 4 ]"
63 PHI 1 102 CYS C 1 103 GLN N 1 103 GLN CA 1 103 GLN C -105.00 -15.00 -99.45 -106.07 -89.92 1.07 14 0 "[ . 1 . 2 . 3 . 4 ]"
64 PHI 1 103 GLN C 1 104 VAL N 1 104 VAL CA 1 104 VAL C -150.00 -90.00 -88.40 -96.99 -85.69 4.31 25 0 "[ . 1 . 2 . 3 . 4 ]"
65 PHI 1 105 GLY C 1 106 LEU N 1 106 LEU CA 1 106 LEU C -105.00 -15.00 -105.75 -106.12 -106.22 3.77 8 0 "[ . 1 . 2 . 3 . 4 ]"
66 PHI 1 106 LEU C 1 107 SER N 1 107 SER CA 1 107 SER C -105.00 -15.00 -97.74 -106.84 -80.48 1.84 35 0 "[ . 1 . 2 . 3 . 4 ]"
67 PHI 1 107 SER C 1 108 ASP N 1 108 ASP CA 1 108 ASP C -105.00 -15.00 -74.13 -70.63 -74.78 . . 0 "[ . 1 . 2 . 3 . 4 ]"
68 PHI 1 108 ASP C 1 109 ALA N 1 109 ALA CA 1 109 ALA C -90.00 -30.00 -81.56 -68.11 -72.29 1.40 32 0 "[ . 1 . 2 . 3 . 4 ]"
69 PHI 1 109 ALA C 1 110 ALA N 1 110 ALA CA 1 110 ALA C -105.00 -15.00 -93.37 -90.18 -91.38 0.96 41 0 "[ . 1 . 2 . 3 . 4 ]"
70 PHI 1 111 GLY C 1 112 ASN N 1 112 ASN CA 1 112 ASN C -150.00 -90.00 -131.22 -128.03 -134.61 1.69 39 0 "[ . 1 . 2 . 3 . 4 ]"
71 PHI 1 114 PRO C 1 115 GLU N 1 115 GLU CA 1 115 GLU C -90.00 -30.00 -84.92 -91.84 -46.63 1.84 14 0 "[ . 1 . 2 . 3 . 4 ]"
72 PHI 1 116 GLY C 1 117 VAL N 1 117 VAL CA 1 117 VAL C -105.00 -15.00 -101.07 -106.61 -68.76 1.61 3 0 "[ . 1 . 2 . 3 . 4 ]"
73 PHI 1 117 VAL C 1 118 ALA N 1 118 ALA CA 1 118 ALA C -90.00 -30.00 -65.57 -62.84 -63.03 . . 0 "[ . 1 . 2 . 3 . 4 ]"
74 PHI 1 118 ALA C 1 119 ILE N 1 119 ILE CA 1 119 ILE C -165.00 -75.00 -86.94 -114.29 -65.80 9.20 17 4 "[ . 1 -.*+ 2 . 3 . 4* ]"
75 PHI 1 121 PHE C 1 122 ASN N 1 122 ASN CA 1 122 ASN C -90.00 -30.00 -63.48 -90.98 -38.07 0.98 42 0 "[ . 1 . 2 . 3 . 4 ]"
stop_
save_
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