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 |
|
|
420109 |
2ee7   |
10147 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2ee7
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 84
_TA_constraint_stats_list.Viol_count 7
_TA_constraint_stats_list.Viol_total 20.04
_TA_constraint_stats_list.Viol_max 0.49
_TA_constraint_stats_list.Viol_rms 0.01
_TA_constraint_stats_list.Viol_average_all_restraints 0.00
_TA_constraint_stats_list.Viol_average_violations_only 0.14
_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 17 LEU C 1 18 HIS N 1 18 HIS CA 1 18 HIS C -90.60 -30.60 -43.60 -64.61 -34.44 . . 0 "[ . 1 . 2]"
2 PSI 1 18 HIS N 1 18 HIS CA 1 18 HIS C 1 19 GLN N -69.65 -9.65 -53.88 -53.63 -54.04 . . 0 "[ . 1 . 2]"
3 PHI 1 20 LEU C 1 21 TYR N 1 21 TYR CA 1 21 TYR C -95.84 -35.84 -62.73 -67.09 -70.40 . . 0 "[ . 1 . 2]"
4 PSI 1 21 TYR N 1 21 TYR CA 1 21 TYR C 1 22 LEU N -69.18 -9.18 -37.89 -56.51 -13.79 . . 0 "[ . 1 . 2]"
5 PHI 1 22 LEU C 1 23 TRP N 1 23 TRP CA 1 23 TRP C -98.20 -38.20 -45.97 -58.73 -39.32 . . 0 "[ . 1 . 2]"
6 PSI 1 23 TRP N 1 23 TRP CA 1 23 TRP C 1 24 VAL N -67.17 -7.17 -44.46 -38.11 -39.63 . . 0 "[ . 1 . 2]"
7 PHI 1 23 TRP C 1 24 VAL N 1 24 VAL CA 1 24 VAL C -97.76 -37.76 -63.88 -84.09 -44.00 . . 0 "[ . 1 . 2]"
8 PSI 1 24 VAL N 1 24 VAL CA 1 24 VAL C 1 25 ASP N -66.74 -6.74 -47.57 -57.70 -59.77 . . 0 "[ . 1 . 2]"
9 PHI 1 35 ASN C 1 36 LEU N 1 36 LEU CA 1 36 LEU C -91.06 -31.06 -76.73 -80.26 -83.57 . . 0 "[ . 1 . 2]"
10 PSI 1 36 LEU N 1 36 LEU CA 1 36 LEU C 1 37 SER N -66.29 -6.29 -43.35 -62.92 -14.81 . . 0 "[ . 1 . 2]"
11 PHI 1 36 LEU C 1 37 SER N 1 37 SER CA 1 37 SER C -96.65 -36.65 -53.42 -56.61 -62.32 . . 0 "[ . 1 . 2]"
12 PSI 1 37 SER N 1 37 SER CA 1 37 SER C 1 38 ARG N -67.43 -7.43 -41.65 -63.29 -21.15 . . 0 "[ . 1 . 2]"
13 PHI 1 37 SER C 1 38 ARG N 1 38 ARG CA 1 38 ARG C -91.37 -31.37 -70.17 -77.84 -85.72 . . 0 "[ . 1 . 2]"
14 PSI 1 38 ARG N 1 38 ARG CA 1 38 ARG C 1 39 ASP N -70.78 -10.78 -47.15 -68.42 -23.18 . . 0 "[ . 1 . 2]"
15 PHI 1 38 ARG C 1 39 ASP N 1 39 ASP CA 1 39 ASP C -95.34 -35.34 -61.30 -63.52 -73.79 0.08 7 0 "[ . 1 . 2]"
16 PSI 1 39 ASP N 1 39 ASP CA 1 39 ASP C 1 40 PHE N -64.51 -4.51 -54.56 -46.65 -50.84 . . 0 "[ . 1 . 2]"
17 PHI 1 39 ASP C 1 40 PHE N 1 40 PHE CA 1 40 PHE C -95.38 -35.38 -55.32 -85.77 -35.24 0.14 8 0 "[ . 1 . 2]"
18 PSI 1 40 PHE N 1 40 PHE CA 1 40 PHE C 1 41 SER N -68.76 -8.76 -41.99 -36.09 -38.62 . . 0 "[ . 1 . 2]"
19 PHI 1 44 VAL C 1 45 LEU N 1 45 LEU CA 1 45 LEU C -104.36 -44.36 -66.10 -64.92 -67.76 . . 0 "[ . 1 . 2]"
20 PSI 1 45 LEU N 1 45 LEU CA 1 45 LEU C 1 46 VAL N -59.29 0.71 -47.43 -57.46 -32.70 . . 0 "[ . 1 . 2]"
21 PHI 1 45 LEU C 1 46 VAL N 1 46 VAL CA 1 46 VAL C -99.39 -39.39 -47.12 -56.70 -65.57 0.04 8 0 "[ . 1 . 2]"
22 PSI 1 46 VAL N 1 46 VAL CA 1 46 VAL C 1 47 ALA N -68.26 -8.26 -43.61 -55.42 -30.73 . . 0 "[ . 1 . 2]"
23 PHI 1 46 VAL C 1 47 ALA N 1 47 ALA CA 1 47 ALA C -95.14 -35.14 -54.43 -58.12 -61.18 . . 0 "[ . 1 . 2]"
24 PSI 1 47 ALA N 1 47 ALA CA 1 47 ALA C 1 48 GLU N -72.57 -12.57 -45.09 -58.16 -27.74 . . 0 "[ . 1 . 2]"
25 PHI 1 47 ALA C 1 48 GLU N 1 48 GLU CA 1 48 GLU C -98.83 -38.83 -52.58 -60.78 -66.14 . . 0 "[ . 1 . 2]"
26 PSI 1 48 GLU N 1 48 GLU CA 1 48 GLU C 1 49 VAL N -72.60 -12.60 -46.25 -46.59 -47.51 . . 0 "[ . 1 . 2]"
27 PHI 1 48 GLU C 1 49 VAL N 1 49 VAL CA 1 49 VAL C -105.05 -45.05 -50.63 -60.15 -45.40 . . 0 "[ . 1 . 2]"
28 PSI 1 49 VAL N 1 49 VAL CA 1 49 VAL C 1 50 ILE N -69.99 -9.99 -43.40 -58.28 -25.00 . . 0 "[ . 1 . 2]"
29 PHI 1 69 LEU C 1 70 GLN N 1 70 GLN CA 1 70 GLN C -89.51 -29.51 -40.88 -53.18 -34.45 . . 0 "[ . 1 . 2]"
30 PSI 1 70 GLN N 1 70 GLN CA 1 70 GLN C 1 71 GLN N -69.80 -9.80 -49.98 -52.38 -55.41 . . 0 "[ . 1 . 2]"
31 PHI 1 70 GLN C 1 71 GLN N 1 71 GLN CA 1 71 GLN C -92.58 -32.58 -60.82 -64.23 -65.47 . . 0 "[ . 1 . 2]"
32 PSI 1 71 GLN N 1 71 GLN CA 1 71 GLN C 1 72 LYS N -67.45 -7.45 -50.92 -63.76 -41.49 . . 0 "[ . 1 . 2]"
33 PHI 1 71 GLN C 1 72 LYS N 1 72 LYS CA 1 72 LYS C -95.42 -35.42 -41.57 -56.74 -35.78 . . 0 "[ . 1 . 2]"
34 PSI 1 72 LYS N 1 72 LYS CA 1 72 LYS C 1 73 LEU N -71.25 -11.25 -62.73 -67.74 -55.30 . . 0 "[ . 1 . 2]"
35 PHI 1 72 LYS C 1 73 LEU N 1 73 LEU CA 1 73 LEU C -95.89 -35.89 -52.78 -55.51 -56.43 . . 0 "[ . 1 . 2]"
36 PSI 1 73 LEU N 1 73 LEU CA 1 73 LEU C 1 74 SER N -72.07 -12.07 -45.95 -46.86 -47.33 . . 0 "[ . 1 . 2]"
37 PHI 1 73 LEU C 1 74 SER N 1 74 SER CA 1 74 SER C -97.86 -37.86 -48.20 -44.50 -46.39 . . 0 "[ . 1 . 2]"
38 PSI 1 74 SER N 1 74 SER CA 1 74 SER C 1 75 ASN N -66.74 -6.74 -49.85 -60.47 -35.42 . . 0 "[ . 1 . 2]"
39 PHI 1 74 SER C 1 75 ASN N 1 75 ASN CA 1 75 ASN C -96.09 -36.09 -61.80 -72.33 -74.22 . . 0 "[ . 1 . 2]"
40 PSI 1 75 ASN N 1 75 ASN CA 1 75 ASN C 1 76 TRP N -67.91 -7.91 -55.96 -34.65 -47.60 . . 0 "[ . 1 . 2]"
41 PHI 1 75 ASN C 1 76 TRP N 1 76 TRP CA 1 76 TRP C -94.76 -34.76 -46.34 -65.67 -37.73 . . 0 "[ . 1 . 2]"
42 PSI 1 76 TRP N 1 76 TRP CA 1 76 TRP C 1 77 GLY N -64.13 -4.13 -52.88 -62.86 -42.06 . . 0 "[ . 1 . 2]"
43 PHI 1 76 TRP C 1 77 GLY N 1 77 GLY CA 1 77 GLY C -97.35 -37.35 -45.82 -54.09 -38.36 . . 0 "[ . 1 . 2]"
44 PSI 1 77 GLY N 1 77 GLY CA 1 77 GLY C 1 78 HIS N -68.64 -8.64 -45.92 -45.42 -46.95 . . 0 "[ . 1 . 2]"
45 PHI 1 77 GLY C 1 78 HIS N 1 78 HIS CA 1 78 HIS C -95.36 -35.36 -66.31 -73.94 -53.64 . . 0 "[ . 1 . 2]"
46 PSI 1 78 HIS N 1 78 HIS CA 1 78 HIS C 1 79 LEU N -69.53 -9.53 -43.80 -45.93 -46.82 . . 0 "[ . 1 . 2]"
47 PHI 1 78 HIS C 1 79 LEU N 1 79 LEU CA 1 79 LEU C -94.68 -34.68 -60.49 -72.99 -46.14 . . 0 "[ . 1 . 2]"
48 PSI 1 79 LEU N 1 79 LEU CA 1 79 LEU C 1 80 ASN N -69.23 -9.23 -17.39 -25.43 -10.11 . . 0 "[ . 1 . 2]"
49 PHI 1 79 LEU C 1 80 ASN N 1 80 ASN CA 1 80 ASN C -96.15 -36.15 -78.31 -80.18 -81.91 . . 0 "[ . 1 . 2]"
50 PSI 1 80 ASN N 1 80 ASN CA 1 80 ASN C 1 81 ARG N -64.64 -4.64 -33.00 -43.66 -23.66 . . 0 "[ . 1 . 2]"
51 PHI 1 80 ASN C 1 81 ARG N 1 81 ARG CA 1 81 ARG C -111.30 -51.30 -107.19 -106.21 -107.92 0.49 10 0 "[ . 1 . 2]"
52 PSI 1 81 ARG N 1 81 ARG CA 1 81 ARG C 1 82 LYS N -55.22 4.78 0.61 -19.57 4.76 . . 0 "[ . 1 . 2]"
53 PHI 1 81 ARG C 1 82 LYS N 1 82 LYS CA 1 82 LYS C -133.16 -73.16 -110.71 -115.16 -116.65 . . 0 "[ . 1 . 2]"
54 PSI 1 82 LYS N 1 82 LYS CA 1 82 LYS C 1 83 VAL N -37.71 22.29 -32.11 -22.87 -27.86 0.08 18 0 "[ . 1 . 2]"
55 PHI 1 92 PRO C 1 93 ASP N 1 93 ASP CA 1 93 ASP C -97.92 -37.92 -65.65 -90.65 -42.22 . . 0 "[ . 1 . 2]"
56 PSI 1 93 ASP N 1 93 ASP CA 1 93 ASP C 1 94 ASP N -67.20 -7.20 -34.15 -51.38 -12.93 . . 0 "[ . 1 . 2]"
57 PHI 1 93 ASP C 1 94 ASP N 1 94 ASP CA 1 94 ASP C -99.65 -39.65 -57.50 -82.71 -41.61 . . 0 "[ . 1 . 2]"
58 PSI 1 94 ASP N 1 94 ASP CA 1 94 ASP C 1 95 VAL N -60.51 -0.51 -44.01 -20.32 -31.50 0.13 18 0 "[ . 1 . 2]"
59 PHI 1 94 ASP C 1 95 VAL N 1 95 VAL CA 1 95 VAL C -101.55 -41.55 -67.60 -87.89 -56.21 . . 0 "[ . 1 . 2]"
60 PSI 1 95 VAL N 1 95 VAL CA 1 95 VAL C 1 96 MET N -70.04 -10.04 -38.44 -39.89 -40.62 . . 0 "[ . 1 . 2]"
61 PHI 1 95 VAL C 1 96 MET N 1 96 MET CA 1 96 MET C -95.07 -35.07 -62.38 -75.87 -50.28 . . 0 "[ . 1 . 2]"
62 PSI 1 96 MET N 1 96 MET CA 1 96 MET C 1 97 ARG N -73.38 -13.38 -48.01 -46.54 -47.38 . . 0 "[ . 1 . 2]"
63 PHI 1 96 MET C 1 97 ARG N 1 97 ARG CA 1 97 ARG C -98.17 -38.17 -48.05 -58.69 -39.48 . . 0 "[ . 1 . 2]"
64 PSI 1 97 ARG N 1 97 ARG CA 1 97 ARG C 1 98 LYS N -66.07 -6.07 -45.59 -31.72 -36.51 . . 0 "[ . 1 . 2]"
65 PHI 1 97 ARG C 1 98 LYS N 1 98 LYS CA 1 98 LYS C -93.79 -33.79 -62.79 -80.87 -48.39 . . 0 "[ . 1 . 2]"
66 PSI 1 98 LYS N 1 98 LYS CA 1 98 LYS C 1 99 ILE N -70.35 -10.35 -52.36 -42.67 -44.76 . . 0 "[ . 1 . 2]"
67 PHI 1 98 LYS C 1 99 ILE N 1 99 ILE CA 1 99 ILE C -94.40 -34.40 -47.91 -54.29 -38.88 . . 0 "[ . 1 . 2]"
68 PSI 1 99 ILE N 1 99 ILE CA 1 99 ILE C 1 100 ALA N -68.96 -8.96 -56.19 -52.42 -55.33 . . 0 "[ . 1 . 2]"
69 PHI 1 106 VAL C 1 107 VAL N 1 107 VAL CA 1 107 VAL C -103.41 -43.41 -56.19 -72.61 -44.70 . . 0 "[ . 1 . 2]"
70 PSI 1 107 VAL N 1 107 VAL CA 1 107 VAL C 1 108 GLU N -61.78 -1.78 -37.39 -50.26 -21.67 . . 0 "[ . 1 . 2]"
71 PHI 1 107 VAL C 1 108 GLU N 1 108 GLU CA 1 108 GLU C -97.33 -37.33 -57.54 -61.24 -63.64 . . 0 "[ . 1 . 2]"
72 PSI 1 108 GLU N 1 108 GLU CA 1 108 GLU C 1 109 LEU N -65.46 -5.46 -42.53 -33.80 -35.83 . . 0 "[ . 1 . 2]"
73 PHI 1 111 LEU C 1 112 ILE N 1 112 ILE CA 1 112 ILE C -99.22 -39.22 -52.93 -62.72 -42.92 . . 0 "[ . 1 . 2]"
74 PSI 1 112 ILE N 1 112 ILE CA 1 112 ILE C 1 113 PRO N -68.84 -8.84 -57.98 -58.68 -57.44 . . 0 "[ . 1 . 2]"
75 PHI 1 114 LEU C 1 115 ARG N 1 115 ARG CA 1 115 ARG C -93.68 -33.68 -59.78 -79.85 -46.40 . . 0 "[ . 1 . 2]"
76 PSI 1 115 ARG N 1 115 ARG CA 1 115 ARG C 1 116 GLN N -70.82 -10.82 -46.09 -42.11 -43.62 . . 0 "[ . 1 . 2]"
77 PHI 1 116 GLN C 1 117 ARG N 1 117 ARG CA 1 117 ARG C -99.09 -39.09 -70.78 -96.90 -52.46 . . 0 "[ . 1 . 2]"
78 PSI 1 117 ARG N 1 117 ARG CA 1 117 ARG C 1 118 LEU N -63.05 -3.05 -51.67 -46.21 -49.59 . . 0 "[ . 1 . 2]"
79 PHI 1 118 LEU C 1 119 GLU N 1 119 GLU CA 1 119 GLU C -93.88 -33.88 -59.13 -49.13 -54.78 . . 0 "[ . 1 . 2]"
80 PSI 1 119 GLU N 1 119 GLU CA 1 119 GLU C 1 120 GLU N -69.76 -9.76 -41.68 -33.88 -38.06 . . 0 "[ . 1 . 2]"
81 CHI21 1 27 ILE CA 1 27 ILE CB 1 27 ILE CG1 1 27 ILE CD1 150.00 -150.00 163.70 171.90 169.63 . . 0 "[ . 1 . 2]"
82 CHI21 1 50 ILE CA 1 50 ILE CB 1 50 ILE CG1 1 50 ILE CD1 150.00 -150.00 161.88 150.01 169.58 . . 0 "[ . 1 . 2]"
83 CHI21 1 99 ILE CA 1 99 ILE CB 1 99 ILE CG1 1 99 ILE CD1 150.00 -150.00 166.70 155.14 178.84 . . 0 "[ . 1 . 2]"
84 CHI21 1 112 ILE CA 1 112 ILE CB 1 112 ILE CG1 1 112 ILE CD1 150.00 -150.00 164.98 155.80 171.15 . . 0 "[ . 1 . 2]"
stop_
save_
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