NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
456668 |
2kgs   |
16237 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2kgs
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 96
_TA_constraint_stats_list.Viol_count 299
_TA_constraint_stats_list.Viol_total 25225.92
_TA_constraint_stats_list.Viol_max 37.60
_TA_constraint_stats_list.Viol_rms 5.82
_TA_constraint_stats_list.Viol_average_all_restraints 2.63
_TA_constraint_stats_list.Viol_average_violations_only 8.44
_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 6 SER C 1 7 LEU N 1 7 LEU CA 1 7 LEU C -146.20 -86.30 -113.58 -146.18 -60.52 25.78 1 1 "[+ . 1]"
2 PHI 1 7 LEU C 1 8 SER N 1 8 SER CA 1 8 SER C -91.80 -51.90 -41.05 -42.54 -43.50 15.99 7 10 [******+**-]
3 PHI 1 8 SER C 1 9 LEU N 1 9 LEU CA 1 9 LEU C -162.00 -82.00 -113.56 -128.71 -95.28 . . 0 "[ . 1]"
4 PHI 1 9 LEU C 1 10 LEU N 1 10 LEU CA 1 10 LEU C -155.00 -95.00 -155.29 -160.53 -146.00 5.53 7 1 "[ . + 1]"
5 PHI 1 10 LEU C 1 11 SER N 1 11 SER CA 1 11 SER C -144.50 -64.50 -143.88 -146.49 -148.60 6.88 1 2 "[+ -. 1]"
6 PHI 1 11 SER C 1 12 ILE N 1 12 ILE CA 1 12 ILE C -141.70 -81.80 -140.38 -142.60 -144.64 3.11 1 0 "[ . 1]"
7 PHI 1 12 ILE C 1 13 SER N 1 13 SER CA 1 13 SER C -124.70 -24.70 -143.40 -147.92 -138.86 23.22 8 10 [****-**+**]
8 PHI 1 13 SER C 1 14 ARG N 1 14 ARG CA 1 14 ARG C -147.30 -107.30 -110.20 -109.97 -112.90 2.28 10 0 "[ . 1]"
9 PHI 1 14 ARG C 1 15 SER N 1 15 SER CA 1 15 SER C -154.50 -101.90 -137.75 -143.70 -134.19 . . 0 "[ . 1]"
10 PHI 1 16 GLY C 1 17 ASN N 1 17 ASN CA 1 17 ASN C -154.80 -96.90 -118.02 -126.98 -96.38 0.52 7 0 "[ . 1]"
11 PHI 1 17 ASN C 1 18 THR N 1 18 THR CA 1 18 THR C -150.00 -70.00 -141.90 -141.39 -142.34 . . 0 "[ . 1]"
12 PHI 1 18 THR C 1 19 VAL N 1 19 VAL CA 1 19 VAL C -133.20 -93.20 -130.77 -128.83 -130.24 1.55 6 0 "[ . 1]"
13 PHI 1 19 VAL C 1 20 THR N 1 20 THR CA 1 20 THR C -119.50 -59.50 -126.57 -125.97 -126.78 10.70 4 8 "[*-*+** **]"
14 PHI 1 20 THR C 1 21 LEU N 1 21 LEU CA 1 21 LEU C -141.90 -101.90 -116.04 -115.71 -118.67 . . 0 "[ . 1]"
15 PHI 1 21 LEU C 1 22 ILE N 1 22 ILE CA 1 22 ILE C -146.70 -108.80 -134.38 -139.61 -119.14 . . 0 "[ . 1]"
16 PHI 1 22 ILE C 1 23 GLY N 1 23 GLY CA 1 23 GLY C 175.70 -100.70 167.07 168.77 165.19 23.19 9 7 "[*-**. **+1]"
17 PHI 1 23 GLY C 1 24 ASP N 1 24 ASP CA 1 24 ASP C -151.90 -91.90 -156.40 -156.22 -158.37 12.10 4 4 "[- *+* 1]"
18 PHI 1 24 ASP C 1 25 PHE N 1 25 PHE CA 1 25 PHE C -169.80 -90.80 -153.26 -152.34 -152.44 . . 0 "[ . 1]"
19 PHI 1 26 PRO C 1 27 ASP N 1 27 ASP CA 1 27 ASP C -170.00 -70.00 -156.34 -159.57 -152.76 . . 0 "[ . 1]"
20 PHI 1 27 ASP C 1 28 GLU N 1 28 GLU CA 1 28 GLU C -106.20 -46.20 -62.31 -60.82 -62.56 . . 0 "[ . 1]"
21 PHI 1 28 GLU C 1 29 ALA N 1 29 ALA CA 1 29 ALA C -140.00 -50.00 -66.08 -66.31 -67.67 . . 0 "[ . 1]"
22 PHI 1 29 ALA C 1 30 ALA N 1 30 ALA CA 1 30 ALA C -128.80 -68.80 -71.88 -75.58 -67.32 1.48 4 0 "[ . 1]"
23 PHI 1 30 ALA C 1 31 LYS N 1 31 LYS CA 1 31 LYS C -100.10 -21.10 -64.25 -73.98 -60.11 . . 0 "[ . 1]"
24 PHI 1 31 LYS C 1 32 ALA N 1 32 ALA CA 1 32 ALA C -107.30 -47.40 -62.36 -63.37 -65.48 . . 0 "[ . 1]"
25 PHI 1 32 ALA C 1 33 ALA N 1 33 ALA CA 1 33 ALA C -123.40 -63.40 -66.98 -69.90 -63.05 0.35 7 0 "[ . 1]"
26 PHI 1 33 ALA C 1 34 LEU N 1 34 LEU CA 1 34 LEU C -88.50 -50.60 -65.91 -63.66 -65.15 . . 0 "[ . 1]"
27 PHI 1 34 LEU C 1 35 MET N 1 35 MET CA 1 35 MET C -128.70 -68.70 -70.60 -73.39 -73.82 3.57 8 0 "[ . 1]"
28 PHI 1 35 MET C 1 36 THR N 1 36 THR CA 1 36 THR C -73.50 -53.50 -64.48 -66.65 -68.47 . . 0 "[ . 1]"
29 PHI 1 36 THR C 1 37 ALA N 1 37 ALA CA 1 37 ALA C -118.40 -58.40 -62.98 -62.29 -62.41 . . 0 "[ . 1]"
30 PHI 1 38 LEU C 1 39 ASN N 1 39 ASN CA 1 39 ASN C -81.60 -41.70 -68.44 -74.70 -64.45 . . 0 "[ . 1]"
31 PHI 1 40 GLY C 1 41 LEU N 1 41 LEU CA 1 41 LEU C -158.20 -78.20 -132.44 -132.52 -135.32 . . 0 "[ . 1]"
32 PHI 1 42 LEU C 1 43 ALA N 1 43 ALA CA 1 43 ALA C -118.40 -2.50 -91.85 -93.33 -97.46 . . 0 "[ . 1]"
33 PHI 1 44 PRO C 1 45 GLY N 1 45 GLY CA 1 45 GLY C 30.00 90.00 124.65 120.84 127.60 37.60 10 10 [******-**+]
34 PHI 1 45 GLY C 1 46 VAL N 1 46 VAL CA 1 46 VAL C -176.60 -56.60 -69.42 -71.28 -67.57 . . 0 "[ . 1]"
35 PHI 1 47 ASN C 1 48 VAL N 1 48 VAL CA 1 48 VAL C -136.80 -96.80 -135.91 -136.76 -137.09 0.29 1 0 "[ . 1]"
36 PHI 1 48 VAL C 1 49 ILE N 1 49 ILE CA 1 49 ILE C -133.10 -93.10 -128.07 -128.84 -129.55 0.23 3 0 "[ . 1]"
37 PHI 1 49 ILE C 1 50 ASP N 1 50 ASP CA 1 50 ASP C -166.00 -86.00 -128.75 -130.06 -132.57 0.78 8 0 "[ . 1]"
38 PHI 1 50 ASP C 1 51 GLN N 1 51 GLN CA 1 51 GLN C -136.80 -76.90 -138.58 -141.61 -134.54 4.81 3 0 "[ . 1]"
39 PHI 1 52 ILE C 1 53 HIS N 1 53 HIS CA 1 53 HIS C -159.40 -81.50 -88.16 -116.20 -73.85 7.65 4 1 "[ +. 1]"
40 PHI 1 53 HIS C 1 54 VAL N 1 54 VAL CA 1 54 VAL C -143.70 -103.80 -132.13 -132.89 -133.11 . . 0 "[ . 1]"
41 PHI 1 54 VAL C 1 55 ASP N 1 55 ASP CA 1 55 ASP C -137.40 -38.50 -152.64 -151.12 -153.62 18.02 10 10 [*****-***+]
42 PHI 1 56 PRO C 1 57 VAL N 1 57 VAL CA 1 57 VAL C -160.30 -80.40 -72.39 -79.66 -66.13 14.27 10 7 "[*** - * *+]"
43 PHI 1 57 VAL C 1 58 VAL N 1 58 VAL CA 1 58 VAL C -154.30 -94.30 -124.54 -136.35 -109.08 . . 0 "[ . 1]"
44 PHI 1 58 VAL C 1 59 ARG N 1 59 ARG CA 1 59 ARG C -146.20 -86.20 -141.20 -146.71 -128.37 0.51 2 0 "[ . 1]"
45 PHI 1 59 ARG C 1 60 SER N 1 60 SER CA 1 60 SER C -150.00 -30.00 -136.03 -136.05 -138.08 . . 0 "[ . 1]"
46 PHI 1 60 SER C 1 61 LEU N 1 61 LEU CA 1 61 LEU C -158.30 -78.40 -69.60 -78.59 -63.68 14.72 10 9 "[*****-* *+]"
47 PHI 1 61 LEU C 1 62 ASP N 1 62 ASP CA 1 62 ASP C -146.80 -86.90 -106.65 -128.93 -134.78 11.48 6 1 "[ .+ 1]"
48 PHI 1 62 ASP C 1 63 PHE N 1 63 PHE CA 1 63 PHE C -142.40 -82.40 -95.14 -124.37 -61.58 20.82 9 5 "[** *. - +1]"
49 PHI 1 63 PHE C 1 64 SER N 1 64 SER CA 1 64 SER C -85.10 -45.10 -54.26 -56.93 -49.17 . . 0 "[ . 1]"
50 PHI 1 64 SER C 1 65 SER N 1 65 SER CA 1 65 SER C -108.50 -48.50 -96.74 -108.97 -83.28 0.47 9 0 "[ . 1]"
51 PHI 1 65 SER C 1 66 ALA N 1 66 ALA CA 1 66 ALA C -115.00 -75.10 -86.66 -93.84 -76.52 . . 0 "[ . 1]"
52 PHI 1 66 ALA C 1 67 GLU N 1 67 GLU CA 1 67 GLU C -150.00 -50.00 -47.49 -50.45 -45.07 4.93 5 0 "[ . 1]"
53 PHI 1 68 PRO C 1 69 VAL N 1 69 VAL CA 1 69 VAL C -79.90 -59.90 -65.36 -66.97 -63.26 . . 0 "[ . 1]"
54 PHI 1 69 VAL C 1 70 PHE N 1 70 PHE CA 1 70 PHE C -82.20 -42.20 -71.21 -68.42 -69.94 . . 0 "[ . 1]"
55 PHI 1 70 PHE C 1 71 THR N 1 71 THR CA 1 71 THR C -70.50 -50.50 -62.14 -70.25 -57.89 . . 0 "[ . 1]"
56 PHI 1 71 THR C 1 72 ALA N 1 72 ALA CA 1 72 ALA C -98.70 -78.70 -66.80 -68.65 -65.47 13.23 1 10 [+**-******]
57 PHI 1 72 ALA C 1 73 SER N 1 73 SER CA 1 73 SER C -112.90 -32.90 -105.03 -107.75 -112.95 4.31 10 0 "[ . 1]"
58 PHI 1 73 SER C 1 74 VAL N 1 74 VAL CA 1 74 VAL C -132.20 -53.20 -50.91 -53.62 -45.60 7.60 6 2 "[ -+ 1]"
59 PHI 1 75 PRO C 1 76 ILE N 1 76 ILE CA 1 76 ILE C -167.70 -62.40 -111.79 -112.30 -113.95 . . 0 "[ . 1]"
60 PHI 1 77 PRO C 1 78 ASP N 1 78 ASP CA 1 78 ASP C -147.30 -87.30 -105.26 -115.97 -94.57 . . 0 "[ . 1]"
61 PHI 1 78 ASP C 1 79 PHE N 1 79 PHE CA 1 79 PHE C -155.70 -56.80 -54.60 -60.07 -51.92 4.88 4 0 "[ . 1]"
62 PHI 1 79 PHE C 1 80 GLY N 1 80 GLY CA 1 80 GLY C -167.60 -43.70 -163.54 -162.36 -163.17 3.44 7 0 "[ . 1]"
63 PHI 1 80 GLY C 1 81 LEU N 1 81 LEU CA 1 81 LEU C -124.20 -31.60 -134.92 -136.53 -140.75 18.26 7 9 "[***** +**-]"
64 PHI 1 81 LEU C 1 82 LYS N 1 82 LYS CA 1 82 LYS C -141.70 -101.30 -138.25 -136.91 -138.02 . . 0 "[ . 1]"
65 PHI 1 82 LYS C 1 83 VAL N 1 83 VAL CA 1 83 VAL C -147.30 -54.70 -142.79 -143.19 -143.45 . . 0 "[ . 1]"
66 PHI 1 83 VAL C 1 84 GLU N 1 84 GLU CA 1 84 GLU C -166.50 -86.50 -158.40 -161.55 -155.02 . . 0 "[ . 1]"
67 PHI 1 87 THR C 1 88 VAL N 1 88 VAL CA 1 88 VAL C -132.30 -92.40 -121.03 -118.80 -120.23 1.03 8 0 "[ . 1]"
68 PHI 1 88 VAL C 1 89 THR N 1 89 THR CA 1 89 THR C -119.30 -39.30 -123.38 -132.49 -94.91 13.19 9 5 "[ -**. +*]"
69 PHI 1 89 THR C 1 90 LEU N 1 90 LEU CA 1 90 LEU C -117.30 -17.30 -131.80 -136.07 -127.64 18.77 7 10 [-*****+***]
70 PHI 1 90 LEU C 1 91 THR N 1 91 THR CA 1 91 THR C -160.30 -120.30 -134.54 -138.88 -129.63 . . 0 "[ . 1]"
71 PHI 1 92 GLY C 1 93 THR N 1 93 THR CA 1 93 THR C -120.00 -20.00 -127.40 -136.03 -120.70 16.03 10 7 "[ ** *-* *+]"
72 PHI 1 93 THR C 1 94 ALA N 1 94 ALA CA 1 94 ALA C -130.10 -77.50 -74.23 -100.83 -65.20 12.30 8 6 "[ * ** +*-]"
73 PHI 1 95 PRO C 1 96 SER N 1 96 SER CA 1 96 SER C -147.80 -69.90 -149.00 -150.25 -151.55 5.49 9 1 "[ . +1]"
74 PHI 1 96 SER C 1 97 SER N 1 97 SER CA 1 97 SER C -98.70 -40.80 -59.29 -57.70 -58.33 . . 0 "[ . 1]"
75 PHI 1 97 SER C 1 98 GLU N 1 98 GLU CA 1 98 GLU C -78.70 -58.70 -64.25 -62.44 -63.42 . . 0 "[ . 1]"
76 PHI 1 98 GLU C 1 99 HIS N 1 99 HIS CA 1 99 HIS C -71.60 -51.60 -61.89 -60.20 -61.95 . . 0 "[ . 1]"
77 PHI 1 99 HIS C 1 100 LYS N 1 100 LYS CA 1 100 LYS C -74.80 -54.80 -62.26 -66.91 -59.60 . . 0 "[ . 1]"
78 PHI 1 100 LYS C 1 101 ASP N 1 101 ASP CA 1 101 ASP C -73.40 -53.40 -65.54 -67.40 -61.83 . . 0 "[ . 1]"
79 PHI 1 101 ASP C 1 102 ALA N 1 102 ALA CA 1 102 ALA C -69.10 -49.10 -64.24 -64.53 -65.11 . . 0 "[ . 1]"
80 PHI 1 102 ALA C 1 103 VAL N 1 103 VAL CA 1 103 VAL C -74.90 -54.90 -67.17 -68.63 -65.87 . . 0 "[ . 1]"
81 PHI 1 103 VAL C 1 104 LYS N 1 104 LYS CA 1 104 LYS C -82.40 -62.40 -64.20 -70.02 -61.45 0.95 1 0 "[ . 1]"
82 PHI 1 106 ALA C 1 107 ALA N 1 107 ALA CA 1 107 ALA C -105.00 -65.00 -63.62 -63.92 -68.60 3.21 3 0 "[ . 1]"
83 PHI 1 107 ALA C 1 108 THR N 1 108 THR CA 1 108 THR C -70.60 -50.60 -66.86 -64.97 -66.45 3.80 10 0 "[ . 1]"
84 PHI 1 108 THR C 1 109 SER N 1 109 SER CA 1 109 SER C -72.70 -52.70 -67.87 -68.05 -70.03 . . 0 "[ . 1]"
85 PHI 1 109 SER C 1 110 THR N 1 110 THR CA 1 110 THR C -76.40 -56.40 -75.68 -74.37 -75.96 3.18 10 0 "[ . 1]"
86 PHI 1 110 THR C 1 111 TRP N 1 111 TRP CA 1 111 TRP C -120.00 -40.00 -131.21 -133.39 -135.74 15.74 1 10 [+*****-***]
87 PHI 1 112 PRO C 1 113 ASP N 1 113 ASP CA 1 113 ASP C -155.40 -95.40 -107.37 -98.90 -104.96 6.94 5 1 "[ + 1]"
88 PHI 1 113 ASP C 1 114 MET N 1 114 MET CA 1 114 MET C -156.70 -96.70 -127.19 -130.59 -133.30 . . 0 "[ . 1]"
89 PHI 1 114 MET C 1 115 LYS N 1 115 LYS CA 1 115 LYS C -162.70 -82.70 -72.10 -76.96 -67.35 15.35 10 10 [*******-*+]
90 PHI 1 115 LYS C 1 116 ILE N 1 116 ILE CA 1 116 ILE C -136.10 -96.10 -130.41 -127.54 -129.99 1.31 1 0 "[ . 1]"
91 PHI 1 116 ILE C 1 117 VAL N 1 117 VAL CA 1 117 VAL C -135.60 -82.90 -125.65 -135.68 -82.56 0.34 1 0 "[ . 1]"
92 PHI 1 117 VAL C 1 118 ASN N 1 118 ASN CA 1 118 ASN C 174.70 -85.30 -80.76 -112.27 -72.97 12.33 5 7 "[- * + ****]"
93 PHI 1 118 ASN C 1 119 ASN N 1 119 ASN CA 1 119 ASN C -132.70 -92.70 -94.71 -137.00 -67.24 25.46 3 6 "[* +-.* **1]"
94 PHI 1 120 ILE C 1 121 GLU N 1 121 GLU CA 1 121 GLU C -171.30 -125.70 -130.09 -126.37 -128.56 3.68 10 0 "[ . 1]"
95 PHI 1 121 GLU C 1 122 VAL N 1 122 VAL CA 1 122 VAL C -132.70 -40.00 -82.76 -80.87 -82.45 . . 0 "[ . 1]"
96 PHI 1 122 VAL C 1 123 THR N 1 123 THR CA 1 123 THR C -84.40 -46.50 -57.93 -63.19 -54.25 . . 0 "[ . 1]"
stop_
save_
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