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 |
|
|
425506 |
2gjy   |
6986 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2gjy
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 101
_TA_constraint_stats_list.Viol_count 432
_TA_constraint_stats_list.Viol_total 42983.29
_TA_constraint_stats_list.Viol_max 18.62
_TA_constraint_stats_list.Viol_rms 2.71
_TA_constraint_stats_list.Viol_average_all_restraints 1.06
_TA_constraint_stats_list.Viol_average_violations_only 4.97
_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 5 GLY C 1 6 ALA N 1 6 ALA CA 1 6 ALA C -142.77 -102.77 -114.44 -100.58 -103.01 5.59 14 2 "[ . 1- +. 2]"
2 PSI 1 6 ALA N 1 6 ALA CA 1 6 ALA C 1 7 ALA N 117.54 166.18 156.50 158.63 153.85 1.61 17 0 "[ . 1 . 2]"
3 PHI 1 8 CYS C 1 9 ASN N 1 9 ASN CA 1 9 ASN C -138.70 -98.70 -115.06 -117.22 -120.22 . . 0 "[ . 1 . 2]"
4 PSI 1 9 ASN N 1 9 ASN CA 1 9 ASN C 1 10 VAL N 126.91 166.91 125.67 112.79 136.97 14.12 19 8 "[ *** * * - *+2]"
5 PHI 1 9 ASN C 1 10 VAL N 1 10 VAL CA 1 10 VAL C -163.19 -123.19 -136.24 -139.88 -141.34 0.89 19 0 "[ . 1 . 2]"
6 PSI 1 10 VAL N 1 10 VAL CA 1 10 VAL C 1 11 LEU N 144.32 -175.68 155.15 144.58 173.54 . . 0 "[ . 1 . 2]"
7 PHI 1 11 LEU C 1 12 PHE N 1 12 PHE CA 1 12 PHE C -119.86 -79.86 -68.24 -68.72 -69.65 18.62 9 20 [********+**********-]
8 PSI 1 12 PHE N 1 12 PHE CA 1 12 PHE C 1 13 ILE N 107.01 147.01 124.31 134.95 133.68 2.97 6 0 "[ . 1 . 2]"
9 PHI 1 14 ASN C 1 15 SER N 1 15 SER CA 1 15 SER C -135.69 -95.69 -100.91 -96.98 -97.05 2.25 14 0 "[ . 1 . 2]"
10 PSI 1 15 SER N 1 15 SER CA 1 15 SER C 1 16 VAL N 104.49 144.49 126.30 122.42 116.94 . . 0 "[ . 1 . 2]"
11 PHI 1 15 SER C 1 16 VAL N 1 16 VAL CA 1 16 VAL C -123.35 -83.35 -120.22 -128.30 -104.46 4.95 2 0 "[ . 1 . 2]"
12 PSI 1 16 VAL N 1 16 VAL CA 1 16 VAL C 1 17 GLU N 104.16 144.16 107.90 106.14 105.12 3.80 15 0 "[ . 1 . 2]"
13 PHI 1 31 VAL C 1 32 ALA N 1 32 ALA CA 1 32 ALA C -88.92 -48.92 -74.75 -82.94 -64.28 . . 0 "[ . 1 . 2]"
14 PSI 1 32 ALA N 1 32 ALA CA 1 32 ALA C 1 33 GLU N -50.81 -2.91 -23.63 -36.82 -11.30 . . 0 "[ . 1 . 2]"
15 PSI 1 39 PRO N 1 39 PRO CA 1 39 PRO C 1 40 THR N 119.94 159.94 152.04 152.26 152.00 . . 0 "[ . 1 . 2]"
16 PHI 1 39 PRO C 1 40 THR N 1 40 THR CA 1 40 THR C -133.08 -93.08 -81.81 -84.24 -76.88 16.20 19 20 [*************-****+*]
17 PSI 1 40 THR N 1 40 THR CA 1 40 THR C 1 41 PRO N 99.63 152.55 137.13 121.87 144.78 . . 0 "[ . 1 . 2]"
18 PSI 1 41 PRO N 1 41 PRO CA 1 41 PRO C 1 42 THR N 116.24 156.24 151.27 152.52 152.11 . . 0 "[ . 1 . 2]"
19 PHI 1 41 PRO C 1 42 THR N 1 42 THR CA 1 42 THR C -140.74 -78.08 -74.37 -75.29 -75.70 9.01 3 6 "[ +*.** 1 *. - 2]"
20 PSI 1 42 THR N 1 42 THR CA 1 42 THR C 1 43 ALA N 108.32 157.40 139.63 121.01 152.50 . . 0 "[ . 1 . 2]"
21 PHI 1 42 THR C 1 43 ALA N 1 43 ALA CA 1 43 ALA C -121.39 -81.39 -84.30 -106.62 -69.16 12.23 4 7 "[** +. - 1 . * **]"
22 PSI 1 43 ALA N 1 43 ALA CA 1 43 ALA C 1 44 THR N 106.99 146.99 114.35 112.61 112.14 9.40 20 4 "[ . *1 . -*+]"
23 PHI 1 43 ALA C 1 44 THR N 1 44 THR CA 1 44 THR C -124.81 -84.81 -113.81 -115.84 -117.86 . . 0 "[ . 1 . 2]"
24 PSI 1 44 THR N 1 44 THR CA 1 44 THR C 1 45 ILE N 102.81 142.81 139.45 141.40 140.81 . . 0 "[ . 1 . 2]"
25 PHI 1 44 THR C 1 45 ILE N 1 45 ILE CA 1 45 ILE C -120.45 -80.45 -76.79 -80.69 -72.83 7.62 13 7 "[ *-. ** 1* + .* 2]"
26 PSI 1 45 ILE N 1 45 ILE CA 1 45 ILE C 1 46 VAL N 97.12 137.12 116.31 106.68 126.62 . . 0 "[ . 1 . 2]"
27 PHI 1 45 ILE C 1 46 VAL N 1 46 VAL CA 1 46 VAL C -147.21 -107.21 -124.80 -118.91 -119.96 . . 0 "[ . 1 . 2]"
28 PSI 1 46 VAL N 1 46 VAL CA 1 46 VAL C 1 47 HIS N 122.26 162.26 159.82 153.12 166.34 4.08 5 0 "[ . 1 . 2]"
29 PHI 1 46 VAL C 1 47 HIS N 1 47 HIS CA 1 47 HIS C -150.15 -89.03 -106.51 -107.42 -108.17 . . 0 "[ . 1 . 2]"
30 PSI 1 47 HIS N 1 47 HIS CA 1 47 HIS C 1 48 PHE N 109.43 149.43 119.24 112.03 108.90 9.23 6 2 "[ .+ -1 . 2]"
31 PHI 1 47 HIS C 1 48 PHE N 1 48 PHE CA 1 48 PHE C -124.06 -84.06 -89.56 -114.15 -72.14 11.92 6 2 "[ .+ - 1 . 2]"
32 PSI 1 48 PHE N 1 48 PHE CA 1 48 PHE C 1 49 LYS N 99.10 139.10 103.22 97.41 114.83 1.69 18 0 "[ . 1 . 2]"
33 PHI 1 48 PHE C 1 49 LYS N 1 49 LYS CA 1 49 LYS C -136.38 -96.38 -103.92 -107.18 -108.82 0.18 8 0 "[ . 1 . 2]"
34 PSI 1 49 LYS N 1 49 LYS CA 1 49 LYS C 1 50 VAL N 109.97 149.97 112.67 100.13 141.44 9.84 19 5 "[ - .* 1 * . * +2]"
35 PHI 1 49 LYS C 1 50 VAL N 1 50 VAL CA 1 50 VAL C -138.21 -98.21 -107.27 -113.77 -123.93 3.73 6 0 "[ . 1 . 2]"
36 PSI 1 50 VAL N 1 50 VAL CA 1 50 VAL C 1 51 SER N 109.07 154.55 110.05 107.51 106.45 11.08 16 6 "[ -.* ** .+* 2]"
37 PHI 1 50 VAL C 1 51 SER N 1 51 SER CA 1 51 SER C -140.77 -100.77 -125.50 -122.23 -124.06 5.35 19 1 "[ . 1 . +2]"
38 PSI 1 51 SER N 1 51 SER CA 1 51 SER C 1 52 ALA N 121.84 161.84 158.00 164.26 122.61 16.03 14 11 "[* **** - 1** +. * *2]"
39 PHI 1 54 GLY C 1 55 ILE N 1 55 ILE CA 1 55 ILE C -139.16 -92.80 -107.97 -128.71 -88.27 4.53 1 0 "[ . 1 . 2]"
40 PSI 1 55 ILE N 1 55 ILE CA 1 55 ILE C 1 56 THR N 108.12 148.12 134.05 130.09 125.16 3.53 6 0 "[ . 1 . 2]"
41 PHI 1 55 ILE C 1 56 THR N 1 56 THR CA 1 56 THR C -132.04 -92.04 -130.49 -137.17 -117.53 5.13 20 1 "[ . 1 . +]"
42 PSI 1 56 THR N 1 56 THR CA 1 56 THR C 1 57 LEU N 104.91 149.01 134.29 139.20 135.21 . . 0 "[ . 1 . 2]"
43 PHI 1 56 THR C 1 57 LEU N 1 57 LEU CA 1 57 LEU C -133.80 -93.80 -126.96 -140.09 -105.22 6.29 6 1 "[ .+ 1 . 2]"
44 PSI 1 57 LEU N 1 57 LEU CA 1 57 LEU C 1 58 THR N 105.39 145.39 112.20 104.66 104.57 6.92 14 1 "[ . 1 +. 2]"
45 PHI 1 57 LEU C 1 58 THR N 1 58 THR CA 1 58 THR C -136.51 -96.51 -114.54 -99.72 -102.53 . . 0 "[ . 1 . 2]"
46 PSI 1 58 THR N 1 58 THR CA 1 58 THR C 1 59 ASP N 109.82 149.82 134.09 103.18 144.32 6.64 4 1 "[ +. 1 . 2]"
47 PHI 1 58 THR C 1 59 ASP N 1 59 ASP CA 1 59 ASP C -124.02 -84.02 -80.81 -90.76 -72.52 11.50 12 10 "[** ** * **+ -. * 2]"
48 PSI 1 59 ASP N 1 59 ASP CA 1 59 ASP C 1 60 ASN N 94.67 134.67 113.68 109.31 106.09 . . 0 "[ . 1 . 2]"
49 PHI 1 66 PHE C 1 67 ARG N 1 67 ARG CA 1 67 ARG C -148.11 -108.11 -112.81 -144.98 -102.49 5.62 13 1 "[ . 1 + . 2]"
50 PSI 1 67 ARG N 1 67 ARG CA 1 67 ARG C 1 68 ARG N 119.66 159.66 141.76 114.93 157.14 4.73 2 0 "[ . 1 . 2]"
51 PHI 1 67 ARG C 1 68 ARG N 1 68 ARG CA 1 68 ARG C -145.81 -105.81 -115.26 -115.97 -119.53 . . 0 "[ . 1 . 2]"
52 PSI 1 68 ARG N 1 68 ARG CA 1 68 ARG C 1 69 HIS N 122.53 162.53 145.70 113.54 160.59 8.99 18 1 "[ . 1 . + 2]"
53 PHI 1 68 ARG C 1 69 HIS N 1 69 HIS CA 1 69 HIS C -135.75 -91.43 -129.69 -134.49 -120.97 . . 0 "[ . 1 . 2]"
54 PSI 1 69 HIS N 1 69 HIS CA 1 69 HIS C 1 70 TYR N 111.03 151.03 116.56 100.21 135.11 10.82 5 2 "[ + - 1 . 2]"
55 PHI 1 69 HIS C 1 70 TYR N 1 70 TYR CA 1 70 TYR C -125.47 -81.97 -112.97 -124.70 -88.14 . . 0 "[ . 1 . 2]"
56 PSI 1 70 TYR N 1 70 TYR CA 1 70 TYR C 1 71 PRO N 97.29 137.29 108.71 88.06 128.38 9.23 8 1 "[ . + 1 . 2]"
57 PSI 1 71 PRO N 1 71 PRO CA 1 71 PRO C 1 72 LEU N 118.46 158.46 151.17 131.54 165.28 6.82 8 1 "[ . + 1 . 2]"
58 PHI 1 76 THR C 1 77 PHE N 1 77 PHE CA 1 77 PHE C -137.80 -81.12 -130.88 -140.18 -112.39 2.38 19 0 "[ . 1 . 2]"
59 PSI 1 77 PHE N 1 77 PHE CA 1 77 PHE C 1 78 CYS N 108.92 148.92 132.74 128.73 128.18 1.91 15 0 "[ . 1 . 2]"
60 PHI 1 78 CYS C 1 79 ASP N 1 79 ASP CA 1 79 ASP C -143.81 -90.91 -134.84 -141.04 -126.99 . . 0 "[ . 1 . 2]"
61 PSI 1 79 ASP N 1 79 ASP CA 1 79 ASP C 1 80 LEU N 114.73 169.01 163.71 158.60 167.65 . . 0 "[ . 1 . 2]"
62 PHI 1 85 ARG C 1 86 LYS N 1 86 LYS CA 1 86 LYS C -155.91 -115.91 -141.28 -160.03 -116.87 4.12 20 0 "[ . 1 . 2]"
63 PSI 1 86 LYS N 1 86 LYS CA 1 86 LYS C 1 87 TRP N 132.30 172.30 145.26 127.67 162.26 4.63 13 0 "[ . 1 . 2]"
64 PSI 1 95 PRO N 1 95 PRO CA 1 95 PRO C 1 96 ALA N 117.20 157.20 140.97 117.24 156.16 . . 0 "[ . 1 . 2]"
65 PHI 1 95 PRO C 1 96 ALA N 1 96 ALA CA 1 96 ALA C -138.45 -98.45 -121.57 -134.06 -134.92 0.99 18 0 "[ . 1 . 2]"
66 PSI 1 96 ALA N 1 96 ALA CA 1 96 ALA C 1 97 LYS N 105.13 145.13 112.73 101.17 136.04 3.96 15 0 "[ . 1 . 2]"
67 PHI 1 97 LYS C 1 98 LEU N 1 98 LEU CA 1 98 LEU C -153.61 -110.49 -116.13 -112.57 -116.19 6.09 8 2 "[ .- + 1 . 2]"
68 PSI 1 98 LEU N 1 98 LEU CA 1 98 LEU C 1 99 PHE N 133.50 173.50 146.01 145.09 143.95 1.05 14 0 "[ . 1 . 2]"
69 PHI 1 98 LEU C 1 99 PHE N 1 99 PHE CA 1 99 PHE C -163.49 -123.49 -136.50 -148.72 -155.01 4.53 13 0 "[ . 1 . 2]"
70 PSI 1 99 PHE N 1 99 PHE CA 1 99 PHE C 1 100 GLY N 143.40 -176.60 149.53 141.54 159.93 1.86 12 0 "[ . 1 . 2]"
71 PHI 1 99 PHE C 1 100 GLY N 1 100 GLY CA 1 100 GLY C -149.18 -109.18 -136.64 -137.42 -138.78 6.71 14 1 "[ . 1 +. 2]"
72 PSI 1 100 GLY N 1 100 GLY CA 1 100 GLY C 1 101 PHE N 126.55 166.55 151.06 128.44 175.50 8.95 1 1 "[+ . 1 . 2]"
73 PHI 1 100 GLY C 1 101 PHE N 1 101 PHE CA 1 101 PHE C -148.88 -108.88 -128.20 -135.75 -137.92 . . 0 "[ . 1 . 2]"
74 PSI 1 101 PHE N 1 101 PHE CA 1 101 PHE C 1 102 VAL N 121.04 161.04 154.81 148.66 160.35 . . 0 "[ . 1 . 2]"
75 PHI 1 101 PHE C 1 102 VAL N 1 102 VAL CA 1 102 VAL C -144.09 -104.09 -103.24 -103.31 -104.46 4.98 11 0 "[ . 1 . 2]"
76 PSI 1 102 VAL N 1 102 VAL CA 1 102 VAL C 1 103 ALA N 112.30 152.46 112.15 103.70 127.45 8.60 4 2 "[ +. 1 - 2]"
77 PHI 1 102 VAL C 1 103 ALA N 1 103 ALA CA 1 103 ALA C -130.91 -90.91 -99.03 -100.89 -103.05 8.32 14 3 "[ - * 1 +. 2]"
78 PSI 1 103 ALA N 1 103 ALA CA 1 103 ALA C 1 104 ARG N 114.05 154.05 106.96 96.55 127.15 17.50 8 15 "[-***** + *** *.** **]"
79 PHI 1 104 ARG C 1 105 LYS N 1 105 LYS CA 1 105 LYS C -131.00 -88.80 -93.06 -126.18 -76.77 12.03 16 1 "[ . 1 .+ 2]"
80 PSI 1 105 LYS N 1 105 LYS CA 1 105 LYS C 1 106 GLN N 90.96 133.88 123.50 82.08 142.87 8.99 15 3 "[ . * 1- + 2]"
81 PHI 1 111 ASP C 1 112 ASN N 1 112 ASN CA 1 112 ASN C -144.48 -104.48 -102.70 -117.82 -94.25 10.23 6 7 "[ * *+ * 1 * -* 2]"
82 PSI 1 112 ASN N 1 112 ASN CA 1 112 ASN C 1 113 VAL N 121.49 161.49 152.42 152.49 151.13 . . 0 "[ . 1 . 2]"
83 PHI 1 112 ASN C 1 113 VAL N 1 113 VAL CA 1 113 VAL C -149.24 -94.70 -113.20 -115.04 -119.12 7.85 16 1 "[ . 1 .+ 2]"
84 PSI 1 113 VAL N 1 113 VAL CA 1 113 VAL C 1 114 CYS N 112.48 152.48 126.93 127.21 123.03 3.88 6 0 "[ . 1 . 2]"
85 PHI 1 113 VAL C 1 114 CYS N 1 114 CYS CA 1 114 CYS C -125.68 -85.68 -102.27 -120.35 -85.32 0.36 1 0 "[ . 1 . 2]"
86 PSI 1 114 CYS N 1 114 CYS CA 1 114 CYS C 1 115 HIS N 99.96 139.96 102.12 92.70 119.99 7.26 9 3 "[ .- +1 * . 2]"
87 PHI 1 114 CYS C 1 115 HIS N 1 115 HIS CA 1 115 HIS C -116.48 -76.48 -83.08 -85.51 -91.55 6.12 11 1 "[ . 1+ . 2]"
88 PSI 1 115 HIS N 1 115 HIS CA 1 115 HIS C 1 116 LEU N 103.41 143.41 139.21 140.69 137.60 1.01 2 0 "[ . 1 . 2]"
89 PHI 1 115 HIS C 1 116 LEU N 1 116 LEU CA 1 116 LEU C -141.89 -101.89 -111.54 -129.70 -100.45 1.44 1 0 "[ . 1 . 2]"
90 PSI 1 116 LEU N 1 116 LEU CA 1 116 LEU C 1 117 PHE N 112.63 152.63 141.04 132.98 151.30 . . 0 "[ . 1 . 2]"
91 PHI 1 116 LEU C 1 117 PHE N 1 117 PHE CA 1 117 PHE C -153.00 -113.00 -146.13 -147.78 -148.63 . . 0 "[ . 1 . 2]"
92 PSI 1 117 PHE N 1 117 PHE CA 1 117 PHE C 1 118 ALA N 141.73 -178.27 142.42 135.18 158.25 6.55 17 4 "[ . 1 * .-+* 2]"
93 PHI 1 117 PHE C 1 118 ALA N 1 118 ALA CA 1 118 ALA C -150.61 -110.61 -114.32 -143.65 -102.02 8.59 13 3 "[ . 1 *+ . - 2]"
94 PSI 1 118 ALA N 1 118 ALA CA 1 118 ALA C 1 119 GLU N 124.52 164.52 137.94 141.51 139.78 0.29 17 0 "[ . 1 . 2]"
95 PHI 1 120 LEU C 1 121 ASP N 1 121 ASP CA 1 121 ASP C -132.16 -81.78 -102.39 -80.55 -114.94 13.57 8 7 "[ ** *+ * - . *]"
96 PSI 1 121 ASP N 1 121 ASP CA 1 121 ASP C 1 122 PRO N 81.53 134.91 123.22 130.03 127.99 . . 0 "[ . 1 . 2]"
97 PSI 1 125 PRO N 1 125 PRO CA 1 125 PRO C 1 126 ALA N 128.00 168.00 160.66 148.83 168.61 0.61 17 0 "[ . 1 . 2]"
98 PHI 1 135 ARG C 1 136 VAL N 1 136 VAL CA 1 136 VAL C -93.95 -53.91 -73.46 -90.26 -61.84 . . 0 "[ . 1 . 2]"
99 PSI 1 136 VAL N 1 136 VAL CA 1 136 VAL C 1 137 MET N -24.16 15.84 -27.62 -35.39 -21.50 11.23 2 4 "[*+ *. 1 -. 2]"
100 PHI 1 142 GLN C 1 143 LYS N 1 143 LYS CA 1 143 LYS C -125.98 -85.98 -120.14 -112.27 -113.72 6.14 8 1 "[ . + 1 . 2]"
101 PSI 1 143 LYS N 1 143 LYS CA 1 143 LYS C 1 144 ARG N 97.57 137.57 109.55 129.60 119.62 8.45 15 1 "[ . 1 + 2]"
stop_
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