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 |
|
|
590274 |
2mp3   |
19962 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2mp3
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 106
_TA_constraint_stats_list.Viol_count 207
_TA_constraint_stats_list.Viol_total 2601.65
_TA_constraint_stats_list.Viol_max 17.23
_TA_constraint_stats_list.Viol_rms 1.83
_TA_constraint_stats_list.Viol_average_all_restraints 0.98
_TA_constraint_stats_list.Viol_average_violations_only 2.51
_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 10 LYS C 1 11 ALA N 1 11 ALA CA 1 11 ALA C -87.20 -47.20 -76.13 -76.82 -87.31 3.21 4 0 "[ .]"
2 PSI 1 11 ALA N 1 11 ALA CA 1 11 ALA C 1 12 VAL N -56.20 -12.00 -19.30 -14.68 -20.19 . . 0 "[ .]"
3 PHI 1 11 ALA C 1 12 VAL N 1 12 VAL CA 1 12 VAL C -121.20 -53.40 -106.58 -117.35 -118.89 3.31 4 0 "[ .]"
4 PSI 1 12 VAL N 1 12 VAL CA 1 12 VAL C 1 13 CYS N -46.60 18.60 -46.04 -50.83 -35.61 4.23 2 0 "[ .]"
5 PHI 1 12 VAL C 1 13 CYS N 1 13 CYS CA 1 13 CYS C -175.50 -62.90 -162.58 -177.67 -65.71 2.17 2 0 "[ .]"
6 PSI 1 13 CYS N 1 13 CYS CA 1 13 CYS C 1 14 VAL N 80.28 -131.27 81.81 74.93 -118.85 12.43 4 3 "[ *+-]"
7 PHI 1 14 VAL C 1 15 LEU N 1 15 LEU CA 1 15 LEU C -86.20 -46.20 -62.16 -65.87 -59.98 . . 0 "[ .]"
8 PSI 1 15 LEU N 1 15 LEU CA 1 15 LEU C 1 16 LYS N -60.40 -14.80 -17.93 -14.22 -16.88 0.58 2 0 "[ .]"
9 PHI 1 15 LEU C 1 16 LYS N 1 16 LYS CA 1 16 LYS C -91.00 -43.20 -93.57 -93.31 -93.42 2.98 3 0 "[ .]"
10 PSI 1 16 LYS N 1 16 LYS CA 1 16 LYS C 1 17 GLY N -57.90 -2.10 -1.86 -2.03 -1.57 0.53 3 0 "[ .]"
11 PHI 1 17 GLY C 1 18 ASP N 1 18 ASP CA 1 18 ASP C -136.10 -52.70 -132.49 -138.20 -110.99 2.10 4 0 "[ .]"
12 PSI 1 18 ASP N 1 18 ASP CA 1 18 ASP C 1 19 GLY N -17.90 22.10 13.90 -18.57 22.58 0.67 3 0 "[ .]"
13 PHI 1 18 ASP C 1 19 GLY N 1 19 GLY CA 1 19 GLY C 61.80 116.80 73.12 61.44 61.36 9.14 3 1 "[ + .]"
14 PSI 1 19 GLY N 1 19 GLY CA 1 19 GLY C 1 20 PRO N -29.74 59.33 32.71 -46.97 47.28 17.23 3 1 "[ + .]"
15 PHI 1 20 PRO C 1 21 VAL N 1 21 VAL CA 1 21 VAL C -82.70 -42.70 -86.92 -91.04 -75.78 8.34 4 3 "[-* +.]"
16 PSI 1 21 VAL N 1 21 VAL CA 1 21 VAL C 1 22 GLN N -58.30 -18.30 -16.64 -17.58 -14.90 3.40 3 0 "[ .]"
17 PHI 1 21 VAL C 1 22 GLN N 1 22 GLN CA 1 22 GLN C -96.53 -39.07 -97.33 -97.47 -97.64 1.19 4 0 "[ .]"
18 PSI 1 22 GLN N 1 22 GLN CA 1 22 GLN C 1 23 GLY N -58.70 -18.70 -45.60 -49.70 -36.83 . . 0 "[ .]"
19 PHI 1 22 GLN C 1 23 GLY N 1 23 GLY CA 1 23 GLY C -87.30 -47.30 -71.20 -66.14 -66.37 . . 0 "[ .]"
20 PSI 1 23 GLY N 1 23 GLY CA 1 23 GLY C 1 24 ILE N -62.40 -22.40 -32.50 -35.37 -28.77 . . 0 "[ .]"
21 PHI 1 23 GLY C 1 24 ILE N 1 24 ILE CA 1 24 ILE C -82.00 -42.00 -83.67 -82.85 -83.54 2.72 3 0 "[ .]"
22 PSI 1 24 ILE N 1 24 ILE CA 1 24 ILE C 1 25 ILE N -62.40 -22.40 -24.73 -21.42 -22.81 1.20 2 0 "[ .]"
23 PHI 1 24 ILE C 1 25 ILE N 1 25 ILE CA 1 25 ILE C -83.60 -43.60 -64.28 -64.35 -64.66 . . 0 "[ .]"
24 PSI 1 25 ILE N 1 25 ILE CA 1 25 ILE C 1 26 ASN N -63.90 -23.90 -35.22 -35.49 -36.99 . . 0 "[ .]"
25 PHI 1 25 ILE C 1 26 ASN N 1 26 ASN CA 1 26 ASN C -90.60 -39.60 -94.57 -94.99 -93.52 4.39 2 0 "[ .]"
26 PSI 1 26 ASN N 1 26 ASN CA 1 26 ASN C 1 27 PHE N -59.90 -19.90 -23.65 -24.11 -23.12 . . 0 "[ .]"
27 PHI 1 26 ASN C 1 27 PHE N 1 27 PHE CA 1 27 PHE C -86.60 -46.60 -82.06 -81.64 -81.80 . . 0 "[ .]"
28 PSI 1 27 PHE N 1 27 PHE CA 1 27 PHE C 1 28 GLU N -62.40 -22.40 -35.14 -35.47 -35.89 . . 0 "[ .]"
29 PHI 1 27 PHE C 1 28 GLU N 1 28 GLU CA 1 28 GLU C -84.20 -44.20 -85.05 -85.29 -85.39 1.58 5 0 "[ .]"
30 PSI 1 28 GLU N 1 28 GLU CA 1 28 GLU C 1 29 GLN N -68.30 -0.10 -12.16 -14.03 -11.00 . . 0 "[ .]"
31 PHI 1 28 GLU C 1 29 GLN N 1 29 GLN CA 1 29 GLN C -96.70 -47.50 -99.92 -99.86 -100.37 3.95 1 0 "[ .]"
32 PSI 1 29 GLN N 1 29 GLN CA 1 29 GLN C 1 30 LYS N -63.50 -3.90 -37.34 -40.25 -33.41 . . 0 "[ .]"
33 PHI 1 29 GLN C 1 30 LYS N 1 30 LYS CA 1 30 LYS C -92.60 -47.60 -79.29 -78.93 -80.59 . . 0 "[ .]"
34 PSI 1 30 LYS N 1 30 LYS CA 1 30 LYS C 1 31 GLU N -54.20 -7.40 -36.33 -38.33 -33.01 . . 0 "[ .]"
35 PHI 1 31 GLU C 1 32 SER N 1 32 SER CA 1 32 SER C -115.70 -39.50 -118.14 -119.03 -117.43 3.33 5 0 "[ .]"
36 PSI 1 32 SER N 1 32 SER CA 1 32 SER C 1 33 ASN N -72.70 20.10 11.47 12.90 3.71 . . 0 "[ .]"
37 PHI 1 37 LYS C 1 38 VAL N 1 38 VAL CA 1 38 VAL C -89.00 -49.00 -62.48 -67.39 -69.07 . . 0 "[ .]"
38 PSI 1 38 VAL N 1 38 VAL CA 1 38 VAL C 1 39 TRP N -66.20 -14.00 -15.75 -11.30 -12.82 2.70 2 0 "[ .]"
39 PHI 1 38 VAL C 1 39 TRP N 1 39 TRP CA 1 39 TRP C -136.00 -55.20 -72.97 -68.72 -130.88 2.14 3 0 "[ .]"
40 PSI 1 39 TRP N 1 39 TRP CA 1 39 TRP C 1 40 GLY N -55.40 36.60 -31.09 -57.80 36.57 2.40 4 0 "[ .]"
41 PHI 1 40 GLY C 1 41 SER N 1 41 SER CA 1 41 SER C -80.10 -40.10 -81.92 -80.39 -81.29 2.64 5 0 "[ .]"
42 PSI 1 41 SER N 1 41 SER CA 1 41 SER C 1 42 ILE N -57.80 -9.80 -62.93 -64.15 -61.60 6.35 5 3 "[ - *+]"
43 PHI 1 41 SER C 1 42 ILE N 1 42 ILE CA 1 42 ILE C -86.60 -46.60 -57.66 -57.69 -58.21 . . 0 "[ .]"
44 PSI 1 42 ILE N 1 42 ILE CA 1 42 ILE C 1 43 LYS N -61.50 -17.30 -15.29 -16.07 -14.47 2.83 1 0 "[ .]"
45 PHI 1 42 ILE C 1 43 LYS N 1 43 LYS CA 1 43 LYS C -115.80 -40.00 -120.36 -118.97 -119.84 5.52 1 2 "[+ -.]"
46 PSI 1 43 LYS N 1 43 LYS CA 1 43 LYS C 1 44 GLY N -66.00 15.60 11.79 10.09 14.53 . . 0 "[ .]"
47 PHI 1 44 GLY C 1 45 LEU N 1 45 LEU CA 1 45 LEU C -83.00 -43.00 -72.71 -71.42 -73.90 . . 0 "[ .]"
48 PSI 1 45 LEU N 1 45 LEU CA 1 45 LEU C 1 46 THR N -56.00 -15.00 -57.39 -60.31 -56.41 4.31 2 0 "[ .]"
49 PHI 1 45 LEU C 1 46 THR N 1 46 THR CA 1 46 THR C -88.70 -45.70 -78.22 -73.46 -77.56 . . 0 "[ .]"
50 PSI 1 46 THR N 1 46 THR CA 1 46 THR C 1 47 GLU N -53.20 -7.40 -18.21 -19.81 -16.39 . . 0 "[ .]"
51 PHI 1 46 THR C 1 47 GLU N 1 47 GLU CA 1 47 GLU C -88.80 -48.80 -93.63 -91.21 -93.86 6.02 4 4 "[* *+-]"
52 PSI 1 47 GLU N 1 47 GLU CA 1 47 GLU C 1 48 GLY N -58.00 -11.80 -24.61 -16.45 -25.32 . . 0 "[ .]"
53 PHI 1 48 GLY C 1 49 LEU N 1 49 LEU CA 1 49 LEU C -88.30 -41.50 -91.25 -91.93 -90.53 3.63 2 0 "[ .]"
54 PSI 1 49 LEU N 1 49 LEU CA 1 49 LEU C 1 50 HIS N -58.60 -18.60 -28.83 -39.75 -25.48 . . 0 "[ .]"
55 PHI 1 49 LEU C 1 50 HIS N 1 50 HIS CA 1 50 HIS C -117.70 -56.50 -121.06 -120.21 -121.78 4.21 3 0 "[ .]"
56 PSI 1 50 HIS N 1 50 HIS CA 1 50 HIS C 1 51 GLY N -40.40 26.00 -8.91 -16.55 -5.08 . . 0 "[ .]"
57 PHI 1 71 PHE C 1 72 ASN N 1 72 ASN CA 1 72 ASN C -164.20 -101.80 -148.69 -101.32 -149.63 0.48 2 0 "[ .]"
58 PSI 1 72 ASN N 1 72 ASN CA 1 72 ASN C 1 73 PRO N 82.20 167.80 110.73 159.04 80.94 1.90 5 0 "[ .]"
59 PHI 1 84 GLU C 1 85 GLU N 1 85 GLU CA 1 85 GLU C -98.90 -42.90 -103.31 -103.24 -103.39 5.09 4 1 "[ +.]"
60 PSI 1 85 GLU N 1 85 GLU CA 1 85 GLU C 1 86 ARG N -56.60 -3.00 -57.67 -57.78 -57.35 1.18 4 0 "[ .]"
61 PHI 1 85 GLU C 1 86 ARG N 1 86 ARG CA 1 86 ARG C -128.40 -41.00 -83.34 -82.95 -85.61 . . 0 "[ .]"
62 PSI 1 86 ARG N 1 86 ARG CA 1 86 ARG C 1 87 HIS N -61.00 4.00 1.43 -2.60 4.93 0.93 1 0 "[ .]"
63 PHI 1 103 ASP C 1 104 VAL N 1 104 VAL CA 1 104 VAL C -132.60 -62.60 -116.71 -90.93 -114.23 0.93 5 0 "[ .]"
64 PSI 1 104 VAL N 1 104 VAL CA 1 104 VAL C 1 105 SER N -46.80 37.00 11.82 -5.55 22.19 . . 0 "[ .]"
65 PHI 1 105 SER C 1 106 ILE N 1 106 ILE CA 1 106 ILE C -84.40 -38.00 -53.80 -51.99 -57.15 . . 0 "[ .]"
66 PSI 1 106 ILE N 1 106 ILE CA 1 106 ILE C 1 107 GLU N -72.50 5.10 -42.10 -41.97 -42.32 . . 0 "[ .]"
67 PHI 1 106 ILE C 1 107 GLU N 1 107 GLU CA 1 107 GLU C -83.10 -43.10 -68.71 -69.57 -69.93 . . 0 "[ .]"
68 PSI 1 107 GLU N 1 107 GLU CA 1 107 GLU C 1 108 ASP N -61.20 -17.00 -35.58 -35.60 -35.97 . . 0 "[ .]"
69 PHI 1 107 GLU C 1 108 ASP N 1 108 ASP CA 1 108 ASP C -96.37 -38.63 -78.37 -86.60 -73.78 . . 0 "[ .]"
70 PSI 1 108 ASP N 1 108 ASP CA 1 108 ASP C 1 109 SER N -56.10 -16.10 -16.22 -16.04 -16.18 0.09 2 0 "[ .]"
71 PHI 1 108 ASP C 1 109 SER N 1 109 SER CA 1 109 SER C -97.38 -35.83 -97.08 -97.76 -97.83 0.45 1 0 "[ .]"
72 PSI 1 109 SER N 1 109 SER CA 1 109 SER C 1 110 VAL N -61.30 -21.30 -39.10 -41.81 -36.31 . . 0 "[ .]"
73 PHI 1 109 SER C 1 110 VAL N 1 110 VAL CA 1 110 VAL C -85.50 -45.50 -67.19 -62.47 -63.83 . . 0 "[ .]"
74 PSI 1 110 VAL N 1 110 VAL CA 1 110 VAL C 1 111 ILE N -63.90 -23.90 -24.37 -25.18 -23.33 0.57 5 0 "[ .]"
75 PHI 1 110 VAL C 1 111 ILE N 1 111 ILE CA 1 111 ILE C -93.70 -36.50 -95.43 -95.67 -94.80 1.97 3 0 "[ .]"
76 PSI 1 111 ILE N 1 111 ILE CA 1 111 ILE C 1 112 SER N -57.50 -17.50 -29.21 -33.10 -26.06 . . 0 "[ .]"
77 PHI 1 111 ILE C 1 112 SER N 1 112 SER CA 1 112 SER C -86.70 -46.70 -81.78 -75.97 -78.83 0.72 5 0 "[ .]"
78 PSI 1 112 SER N 1 112 SER CA 1 112 SER C 1 113 LEU N -57.90 -17.90 -25.97 -26.60 -28.85 . . 0 "[ .]"
79 PHI 1 112 SER C 1 113 LEU N 1 113 LEU CA 1 113 LEU C -85.00 -45.00 -72.62 -63.04 -64.00 1.17 5 0 "[ .]"
80 PSI 1 113 LEU N 1 113 LEU CA 1 113 LEU C 1 114 SER N -67.70 -11.70 -41.57 -44.52 -37.76 . . 0 "[ .]"
81 PHI 1 113 LEU C 1 114 SER N 1 114 SER CA 1 114 SER C -97.40 -38.20 -99.54 -100.37 -100.44 3.04 1 0 "[ .]"
82 PSI 1 114 SER N 1 114 SER CA 1 114 SER C 1 115 GLY N -66.30 -10.10 -19.93 -37.10 -9.35 0.75 1 0 "[ .]"
83 PHI 1 115 GLY C 1 116 ASP N 1 116 ASP CA 1 116 ASP C -132.40 -40.40 -134.57 -133.96 -135.60 3.44 1 0 "[ .]"
84 PSI 1 116 ASP N 1 116 ASP CA 1 116 ASP C 1 117 HIS N -50.90 26.50 12.30 13.11 9.43 . . 0 "[ .]"
85 PHI 1 116 ASP C 1 117 HIS N 1 117 HIS CA 1 117 HIS C -136.30 -35.70 -126.43 -124.79 -131.55 . . 0 "[ .]"
86 PSI 1 117 HIS N 1 117 HIS CA 1 117 HIS C 1 118 CYS N -58.80 26.20 -18.54 -39.50 -8.94 . . 0 "[ .]"
87 PHI 1 117 HIS C 1 118 CYS N 1 118 CYS CA 1 118 CYS C -113.90 -40.10 -116.52 -118.27 -115.70 4.37 4 0 "[ .]"
88 PSI 1 118 CYS N 1 118 CYS CA 1 118 CYS C 1 119 ILE N -71.30 23.50 -35.51 -29.50 -33.19 . . 0 "[ .]"
89 PHI 1 118 CYS C 1 119 ILE N 1 119 ILE CA 1 119 ILE C -97.62 -31.98 -91.82 -101.09 -102.61 5.92 3 1 "[ + .]"
90 PSI 1 119 ILE N 1 119 ILE CA 1 119 ILE C 1 120 ILE N -58.40 -18.40 -39.42 -45.33 -25.70 . . 0 "[ .]"
91 PHI 1 119 ILE C 1 120 ILE N 1 120 ILE CA 1 120 ILE C -94.95 -34.65 -98.89 -100.94 -97.76 5.99 4 1 "[ +.]"
92 PSI 1 120 ILE N 1 120 ILE CA 1 120 ILE C 1 121 GLY N -57.40 -17.40 -56.73 -58.18 -58.83 2.20 3 0 "[ .]"
93 PHI 1 120 ILE C 1 121 GLY N 1 121 GLY CA 1 121 GLY C -82.30 -42.30 -64.31 -82.10 -58.46 . . 0 "[ .]"
94 PSI 1 121 GLY N 1 121 GLY CA 1 121 GLY C 1 122 ARG N -63.00 -14.40 -26.45 -16.11 -19.16 . . 0 "[ .]"
95 PHI 1 121 GLY C 1 122 ARG N 1 122 ARG CA 1 122 ARG C -83.90 -43.90 -65.72 -75.96 -50.21 . . 0 "[ .]"
96 PSI 1 122 ARG N 1 122 ARG CA 1 122 ARG C 1 123 THR N -67.70 -13.30 -36.95 -30.10 -57.15 . . 0 "[ .]"
97 PHI 1 122 ARG C 1 123 THR N 1 123 THR CA 1 123 THR C -98.43 -30.76 -90.05 -102.96 -71.41 4.52 3 0 "[ .]"
98 PSI 1 123 THR N 1 123 THR CA 1 123 THR C 1 124 LEU N -69.10 -14.70 -34.49 -44.23 -16.15 . . 0 "[ .]"
99 PHI 1 123 THR C 1 124 LEU N 1 124 LEU CA 1 124 LEU C -84.40 -44.40 -72.18 -59.20 -62.98 4.24 3 0 "[ .]"
100 PSI 1 124 LEU N 1 124 LEU CA 1 124 LEU C 1 125 VAL N -61.00 -21.00 -25.66 -20.85 -29.02 1.92 4 0 "[ .]"
101 PHI 1 124 LEU C 1 125 VAL N 1 125 VAL CA 1 125 VAL C -97.46 -42.15 -100.88 -102.83 -97.63 5.37 3 1 "[ + .]"
102 PSI 1 125 VAL N 1 125 VAL CA 1 125 VAL C 1 126 VAL N -60.90 -10.50 -39.13 -64.43 -22.73 3.53 3 0 "[ .]"
103 PHI 1 125 VAL C 1 126 VAL N 1 126 VAL CA 1 126 VAL C -92.50 -46.70 -73.07 -85.68 -61.06 . . 0 "[ .]"
104 PSI 1 126 VAL N 1 126 VAL CA 1 126 VAL C 1 127 HIS N -68.90 -3.50 -56.95 -71.08 -31.06 2.18 5 0 "[ .]"
105 PHI 1 126 VAL C 1 127 HIS N 1 127 HIS CA 1 127 HIS C -131.00 -80.60 -114.30 -98.79 -120.31 2.48 5 0 "[ .]"
106 PSI 1 127 HIS N 1 127 HIS CA 1 127 HIS C 1 128 GLU N -30.70 38.70 10.95 38.00 -32.50 4.56 5 0 "[ .]"
stop_
save_
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