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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431510 |
2jqa   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2jqa
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 94
_TA_constraint_stats_list.Viol_count 252
_TA_constraint_stats_list.Viol_total 56793.05
_TA_constraint_stats_list.Viol_max 77.32
_TA_constraint_stats_list.Viol_rms 5.98
_TA_constraint_stats_list.Viol_average_all_restraints 1.51
_TA_constraint_stats_list.Viol_average_violations_only 11.27
_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 25 ALA C 1 26 LEU N 1 26 LEU CA 1 26 LEU C -155.00 -85.00 -115.07 -96.25 -99.64 10.00 16 2 "[ . -1 .+ 2]"
2 PSI 1 26 LEU N 1 26 LEU CA 1 26 LEU C 1 27 PRO N 60.00 180.00 128.51 145.00 134.39 . . 0 "[ . 1 . 2]"
3 PHI 1 27 PRO C 1 28 VAL N 1 28 VAL CA 1 28 VAL C -155.00 -85.00 -130.00 -148.33 -155.53 32.89 20 6 "[ **-* 1 *. +]"
4 PSI 1 28 VAL N 1 28 VAL CA 1 28 VAL C 1 29 THR N 60.00 180.00 135.32 97.62 152.95 . . 0 "[ . 1 . 2]"
5 PHI 1 28 VAL C 1 29 THR N 1 29 THR CA 1 29 THR C -155.00 -85.00 -116.28 -93.35 -103.51 11.93 4 2 "[ +. -1 . 2]"
6 PSI 1 29 THR N 1 29 THR CA 1 29 THR C 1 30 VAL N 60.00 180.00 144.79 21.42 -152.09 38.58 12 2 "[ . 1 + . -]"
7 PHI 1 29 THR C 1 30 VAL N 1 30 VAL CA 1 30 VAL C -155.00 -85.00 -120.62 -83.99 -84.72 4.57 9 0 "[ . 1 . 2]"
8 PSI 1 30 VAL N 1 30 VAL CA 1 30 VAL C 1 31 GLN N 60.00 180.00 128.63 38.01 159.34 21.99 15 2 "[ . 1 -+ 2]"
9 PHI 1 33 ALA C 1 34 THR N 1 34 THR CA 1 34 THR C -155.00 -85.00 -107.40 -99.94 -107.26 13.72 4 2 "[ +. 1 .- 2]"
10 PSI 1 34 THR N 1 34 THR CA 1 34 THR C 1 35 VAL N 60.00 180.00 128.53 100.36 148.47 . . 0 "[ . 1 . 2]"
11 PHI 1 34 THR C 1 35 VAL N 1 35 VAL CA 1 35 VAL C -155.00 -85.00 -96.14 -89.95 -94.73 9.45 8 1 "[ . + 1 . 2]"
12 PSI 1 35 VAL N 1 35 VAL CA 1 35 VAL C 1 36 ALA N 60.00 180.00 146.81 135.03 161.90 . . 0 "[ . 1 . 2]"
13 PHI 1 37 ALA C 1 38 VAL N 1 38 VAL CA 1 38 VAL C -155.00 -85.00 -151.04 -165.37 -124.30 10.37 16 4 "[ .- * 1 *.+ 2]"
14 PSI 1 38 VAL N 1 38 VAL CA 1 38 VAL C 1 39 PRO N 60.00 180.00 148.86 138.98 163.56 . . 0 "[ . 1 . 2]"
15 PHI 1 41 SER C 1 42 ILE N 1 42 ILE CA 1 42 ILE C -155.00 -85.00 -104.30 -133.51 -69.84 15.16 18 1 "[ . 1 . + 2]"
16 PSI 1 42 ILE N 1 42 ILE CA 1 42 ILE C 1 43 ARG N 60.00 180.00 130.45 144.82 138.71 . . 0 "[ . 1 . 2]"
17 PHI 1 43 ARG C 1 44 ASP N 1 44 ASP CA 1 44 ASP C -155.00 -85.00 -134.20 -149.68 -155.76 0.76 1 0 "[ . 1 . 2]"
18 PSI 1 44 ASP N 1 44 ASP CA 1 44 ASP C 1 45 THR N 60.00 180.00 132.23 139.38 137.24 . . 0 "[ . 1 . 2]"
19 PHI 1 44 ASP C 1 45 THR N 1 45 THR CA 1 45 THR C -155.00 -85.00 -148.46 -174.57 -118.11 19.57 2 5 "[ + . 1-* ** 2]"
20 PSI 1 45 THR N 1 45 THR CA 1 45 THR C 1 46 ALA N 60.00 180.00 171.52 148.51 -166.08 13.92 5 4 "[*- + 1 . *]"
21 PHI 1 45 THR C 1 46 ALA N 1 46 ALA CA 1 46 ALA C -155.00 -85.00 -129.20 -163.04 -83.25 8.04 20 1 "[ . 1 . +]"
22 PSI 1 46 ALA N 1 46 ALA CA 1 46 ALA C 1 47 ALA N 60.00 180.00 154.94 161.25 158.20 . . 0 "[ . 1 . 2]"
23 PHI 1 46 ALA C 1 47 ALA N 1 47 ALA CA 1 47 ALA C -155.00 -85.00 -127.03 -155.23 -104.66 0.23 19 0 "[ . 1 . 2]"
24 PSI 1 47 ALA N 1 47 ALA CA 1 47 ALA C 1 48 TYR N 60.00 180.00 147.01 120.79 178.85 . . 0 "[ . 1 . 2]"
25 PHI 1 47 ALA C 1 48 TYR N 1 48 TYR CA 1 48 TYR C -155.00 -85.00 -130.75 -133.65 -144.38 13.40 10 1 "[ . + . 2]"
26 PSI 1 48 TYR N 1 48 TYR CA 1 48 TYR C 1 49 MET N 60.00 180.00 143.64 109.61 168.79 . . 0 "[ . 1 . 2]"
27 PHI 1 50 THR C 1 51 LEU N 1 51 LEU CA 1 51 LEU C -155.00 -85.00 -114.83 -120.45 -130.97 11.80 4 2 "[- +. 1 . 2]"
28 PHI 1 52 THR C 1 53 ASN N 1 53 ASN CA 1 53 ASN C -155.00 -85.00 -100.55 -155.88 -63.80 21.20 13 7 "[* ** - * + * 2]"
29 PSI 1 53 ASN N 1 53 ASN CA 1 53 ASN C 1 54 LYS N 60.00 180.00 134.07 125.18 116.59 . . 0 "[ . 1 . 2]"
30 PHI 1 53 ASN C 1 54 LYS N 1 54 LYS CA 1 54 LYS C -155.00 -85.00 -124.48 -163.68 -81.05 8.68 7 1 "[ . + 1 . 2]"
31 PSI 1 54 LYS N 1 54 LYS CA 1 54 LYS C 1 55 SER N 60.00 180.00 41.19 13.80 65.91 46.20 16 14 "[****** **1- **+* *]"
32 PHI 1 56 ASP C 1 57 GLN N 1 57 GLN CA 1 57 GLN C -155.00 -85.00 -123.11 -121.94 -124.38 3.88 10 0 "[ . 1 . 2]"
33 PSI 1 57 GLN N 1 57 GLN CA 1 57 GLN C 1 58 PRO N 60.00 180.00 103.34 57.64 136.46 2.36 5 0 "[ . 1 . 2]"
34 PHI 1 58 PRO C 1 59 ILE N 1 59 ILE CA 1 59 ILE C -155.00 -85.00 -117.23 -156.53 -62.69 22.31 7 2 "[- . + 1 . 2]"
35 PSI 1 59 ILE N 1 59 ILE CA 1 59 ILE C 1 60 LYS N 60.00 180.00 139.16 60.72 169.41 . . 0 "[ . 1 . 2]"
36 PSI 1 60 LYS N 1 60 LYS CA 1 60 LYS C 1 61 LEU N 60.00 180.00 122.45 62.66 -156.26 23.74 10 2 "[ . + . - 2]"
37 PHI 1 61 LEU C 1 62 VAL N 1 62 VAL CA 1 62 VAL C -155.00 -85.00 -94.36 171.36 -66.22 33.64 20 5 "[ .- * . ** +]"
38 PHI 1 63 GLY C 1 64 ALA N 1 64 ALA CA 1 64 ALA C -155.00 -85.00 -120.48 -153.48 -81.11 3.89 17 0 "[ . 1 . 2]"
39 PSI 1 64 ALA N 1 64 ALA CA 1 64 ALA C 1 65 ALA N 60.00 180.00 138.66 96.24 161.09 . . 0 "[ . 1 . 2]"
40 PSI 1 66 THR N 1 66 THR CA 1 66 THR C 1 67 PRO N 60.00 180.00 135.86 105.35 151.75 . . 0 "[ . 1 . 2]"
41 PSI 1 69 ALA N 1 69 ALA CA 1 69 ALA C 1 70 THR N 60.00 180.00 142.85 134.01 124.23 . . 0 "[ . 1 . 2]"
42 PHI 1 69 ALA C 1 70 THR N 1 70 THR CA 1 70 THR C -120.00 -20.00 -69.63 -91.21 -52.85 . . 0 "[ . 1 . 2]"
43 PSI 1 70 THR N 1 70 THR CA 1 70 THR C 1 71 SER N -100.00 0.00 -29.13 -24.90 -26.90 . . 0 "[ . 1 . 2]"
44 PHI 1 70 THR C 1 71 SER N 1 71 SER CA 1 71 SER C -155.00 -85.00 -135.09 -152.58 -110.63 . . 0 "[ . 1 . 2]"
45 PSI 1 71 SER N 1 71 SER CA 1 71 SER C 1 72 PRO N 60.00 180.00 103.61 83.88 123.12 . . 0 "[ . 1 . 2]"
46 PHI 1 72 PRO C 1 73 MET N 1 73 MET CA 1 73 MET C -155.00 -85.00 -119.16 -147.06 -85.14 . . 0 "[ . 1 . 2]"
47 PSI 1 73 MET N 1 73 MET CA 1 73 MET C 1 74 LEU N 60.00 180.00 116.56 94.32 82.65 . . 0 "[ . 1 . 2]"
48 PHI 1 73 MET C 1 74 LEU N 1 74 LEU CA 1 74 LEU C -155.00 -85.00 -117.63 -145.17 -75.33 9.67 1 2 "[+ .- 1 . 2]"
49 PSI 1 74 LEU N 1 74 LEU CA 1 74 LEU C 1 75 MET N 60.00 180.00 118.41 135.51 129.83 0.92 20 0 "[ . 1 . 2]"
50 PSI 1 75 MET N 1 75 MET CA 1 75 MET C 1 76 THR N 60.00 180.00 145.10 30.56 178.96 29.44 20 1 "[ . 1 . +]"
51 PSI 1 76 THR N 1 76 THR CA 1 76 THR C 1 77 THR N 60.00 180.00 147.57 174.37 163.75 . . 0 "[ . 1 . 2]"
52 PSI 1 78 THR N 1 78 THR CA 1 78 THR C 1 79 HIS N 60.00 180.00 149.49 153.72 148.92 61.81 7 4 "[ *- +* 1 . 2]"
53 PHI 1 82 GLY C 1 83 MET N 1 83 MET CA 1 83 MET C -155.00 -85.00 -135.10 -174.21 -83.04 19.21 14 4 "[ .* *1 +. -]"
54 PSI 1 83 MET N 1 83 MET CA 1 83 MET C 1 84 ALA N 60.00 180.00 132.95 132.49 98.42 28.60 19 2 "[ . -1 . +2]"
55 PHI 1 83 MET C 1 84 ALA N 1 84 ALA CA 1 84 ALA C -155.00 -85.00 -131.11 -69.34 -81.11 22.11 19 8 "[ * *- * 1 * ** +2]"
56 PSI 1 84 ALA N 1 84 ALA CA 1 84 ALA C 1 85 GLY N 60.00 180.00 149.34 148.97 142.46 . . 0 "[ . 1 . 2]"
57 PHI 1 85 GLY C 1 86 MET N 1 86 MET CA 1 86 MET C -155.00 -85.00 -119.40 -119.64 -131.34 29.80 5 6 "[ - + 1** .* * 2]"
58 PSI 1 86 MET N 1 86 MET CA 1 86 MET C 1 87 LYS N 60.00 180.00 136.66 106.32 163.78 . . 0 "[ . 1 . 2]"
59 PSI 1 87 LYS N 1 87 LYS CA 1 87 LYS C 1 88 MET N 60.00 180.00 123.76 9.11 -161.23 50.89 15 7 "[ - * * * + * *]"
60 PSI 1 89 VAL N 1 89 VAL CA 1 89 VAL C 1 90 PRO N 60.00 180.00 131.34 156.84 149.96 . . 0 "[ . 1 . 2]"
61 PSI 1 94 ILE N 1 94 ILE CA 1 94 ILE C 1 95 PRO N 60.00 180.00 110.03 54.10 163.94 5.90 10 1 "[ . + . 2]"
62 PSI 1 99 THR N 1 99 THR CA 1 99 THR C 1 100 LEU N 60.00 180.00 108.41 105.40 103.94 . . 0 "[ . 1 . 2]"
63 PHI 1 101 THR C 1 102 LEU N 1 102 LEU CA 1 102 LEU C -155.00 -85.00 -132.92 -154.56 -159.22 7.09 1 1 "[+ . 1 . 2]"
64 PHI 1 102 LEU C 1 103 GLN N 1 103 GLN CA 1 103 GLN C -155.00 -85.00 -142.55 -151.80 -156.04 11.69 17 2 "[ . 1 - . + 2]"
65 PSI 1 103 GLN N 1 103 GLN CA 1 103 GLN C 1 104 ARG N 60.00 180.00 160.63 155.05 149.87 3.62 5 0 "[ . 1 . 2]"
66 PHI 1 107 ASP C 1 108 HIS N 1 108 HIS CA 1 108 HIS C 160.00 -80.00 -156.82 -160.08 -161.23 16.89 19 1 "[ . 1 . +2]"
67 PSI 1 108 HIS N 1 108 HIS CA 1 108 HIS C 1 109 VAL N 40.00 -140.00 169.48 167.23 162.12 . . 0 "[ . 1 . 2]"
68 PHI 1 108 HIS C 1 109 VAL N 1 109 VAL CA 1 109 VAL C -155.00 -85.00 -103.58 -133.53 -76.49 8.51 14 2 "[ -. 1 +. 2]"
69 PSI 1 109 VAL N 1 109 VAL CA 1 109 VAL C 1 110 MET N 60.00 180.00 133.95 132.74 129.40 . . 0 "[ . 1 . 2]"
70 PHI 1 109 VAL C 1 110 MET N 1 110 MET CA 1 110 MET C -155.00 -85.00 -114.74 -151.27 -75.62 9.38 5 1 "[ + 1 . 2]"
71 PSI 1 110 MET N 1 110 MET CA 1 110 MET C 1 111 LEU N 60.00 180.00 134.55 131.09 127.58 . . 0 "[ . 1 . 2]"
72 PHI 1 110 MET C 1 111 LEU N 1 111 LEU CA 1 111 LEU C -155.00 -85.00 -102.02 -115.11 -88.46 . . 0 "[ . 1 . 2]"
73 PSI 1 111 LEU N 1 111 LEU CA 1 111 LEU C 1 112 MET N 60.00 180.00 81.58 58.89 97.52 1.11 5 0 "[ . 1 . 2]"
74 PHI 1 111 LEU C 1 112 MET N 1 112 MET CA 1 112 MET C -155.00 -85.00 -84.41 -80.49 -83.19 24.58 11 5 "[ * * - 1+ .* 2]"
75 PSI 1 112 MET N 1 112 MET CA 1 112 MET C 1 113 GLY N 60.00 180.00 132.41 111.30 148.48 . . 0 "[ . 1 . 2]"
76 PHI 1 117 PRO C 1 118 LEU N 1 118 LEU CA 1 118 LEU C -155.00 -85.00 -128.86 -157.06 -84.73 2.06 14 0 "[ . 1 . 2]"
77 PSI 1 118 LEU N 1 118 LEU CA 1 118 LEU C 1 119 LYS N 60.00 180.00 148.78 105.79 -179.36 0.64 16 0 "[ . 1 . 2]"
78 PHI 1 118 LEU C 1 119 LYS N 1 119 LYS CA 1 119 LYS C -155.00 -85.00 -107.09 -78.47 -85.11 22.62 15 4 "[ * . 1 - +* 2]"
79 PSI 1 119 LYS N 1 119 LYS CA 1 119 LYS C 1 120 VAL N 60.00 180.00 158.51 156.56 150.97 24.17 16 1 "[ . 1 .+ 2]"
80 PHI 1 119 LYS C 1 120 VAL N 1 120 VAL CA 1 120 VAL C -120.00 -20.00 -48.45 -125.11 -17.09 5.11 16 1 "[ . 1 .+ 2]"
81 PSI 1 120 VAL N 1 120 VAL CA 1 120 VAL C 1 121 GLY N -100.00 0.00 -18.41 22.58 15.35 32.38 2 4 "[ + . -1 .* *2]"
82 PHI 1 123 THR C 1 124 VAL N 1 124 VAL CA 1 124 VAL C -155.00 -85.00 -137.64 -128.39 -134.66 24.69 13 1 "[ . 1 + . 2]"
83 PSI 1 124 VAL N 1 124 VAL CA 1 124 VAL C 1 125 ASN N 60.00 180.00 149.67 126.27 179.05 . . 0 "[ . 1 . 2]"
84 PSI 1 126 ILE N 1 126 ILE CA 1 126 ILE C 1 127 THR N 60.00 180.00 149.19 139.66 167.88 . . 0 "[ . 1 . 2]"
85 PHI 1 127 THR C 1 128 LEU N 1 128 LEU CA 1 128 LEU C -155.00 -85.00 -114.61 -159.81 -82.30 4.81 17 0 "[ . 1 . 2]"
86 PSI 1 128 LEU N 1 128 LEU CA 1 128 LEU C 1 129 LYS N 60.00 180.00 133.67 46.62 -167.68 13.38 4 4 "[ -+.* 1 . *2]"
87 PHI 1 128 LEU C 1 129 LYS N 1 129 LYS CA 1 129 LYS C -155.00 -85.00 -121.14 -131.42 -144.49 41.98 4 5 "[ *+.* 1 - * 2]"
88 PSI 1 130 ALA N 1 130 ALA CA 1 130 ALA C 1 131 THR N 60.00 180.00 150.25 120.85 174.98 . . 0 "[ . 1 . 2]"
89 PHI 1 131 THR C 1 132 ASP N 1 132 ASP CA 1 132 ASP C -155.00 -85.00 -130.83 -129.83 -142.46 8.64 10 3 "[ - . + * 2]"
90 PSI 1 132 ASP N 1 132 ASP CA 1 132 ASP C 1 133 GLY N 60.00 180.00 51.99 -17.32 132.79 77.32 9 11 "[ ** * +**-**. **]"
91 PHI 1 137 ASN C 1 138 VAL N 1 138 VAL CA 1 138 VAL C -155.00 -85.00 -129.82 -132.56 -134.11 9.52 9 1 "[ . +1 . 2]"
92 PSI 1 138 VAL N 1 138 VAL CA 1 138 VAL C 1 139 ALA N 60.00 180.00 148.17 155.28 153.59 . . 0 "[ . 1 . 2]"
93 PSI 1 139 ALA N 1 139 ALA CA 1 139 ALA C 1 140 ALA N 60.00 180.00 129.36 53.86 174.74 6.14 9 1 "[ . +1 . 2]"
94 PSI 1 140 ALA N 1 140 ALA CA 1 140 ALA C 1 141 THR N 60.00 180.00 167.00 158.59 151.96 5.82 16 1 "[ . 1 .+ 2]"
stop_
save_
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